Gaussian 09 GINC-KIMIK2035 CBGUSER 000222253 EM64L-G09RevD.01 30-Nov-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 273.63629999999984 0 1 AuxInfo=1/0/N:19,17,18,16,14,13,15,12,11,7,8,9,10,20,1,4,2,5,6,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,19.2/rA:34ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;s3;;;;s2;s2s5s7;s3s6s7;s8;;s11s12;s8;s4s7;s12s14;s11;s3;s12;s1s5s6;s2;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28551.inp" -scrdir="/scratch/" chk=000222253.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 000222253 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 8 8 11 11 12 12 12 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 8 9 21 4 10 18 15 9 20 10 20 9 10 15 11 14 13 17 13 16 19 22 16 23 24 25 26 27 28 29 30 31 32 33 34 1.7214 1.4423 1.378 1.0203 1.3735 1.3905 1.4688 1.3532 1.3759 1.376 1.3806 1.3541 1.4307 1.4434 1.4343 1.4169 1.4035 1.3991 1.4947 1.4036 1.4027 1.4937 1.0888 1.3943 1.0937 1.0777 1.0888 1.0983 1.1001 1.1 1.1062 1.1063 1.1085 1.0981 1.101 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 8 9 4 4 10 3 9 10 9 9 10 2 2 11 2 2 5 3 3 6 8 8 13 13 13 16 11 11 12 8 8 16 4 4 7 12 12 14 11 11 11 26 26 27 3 3 3 29 29 30 12 12 12 32 32 33 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 9 21 21 10 18 18 15 20 20 10 15 15 11 14 14 5 7 7 6 7 7 13 17 17 16 19 19 12 22 22 16 23 23 7 24 24 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 5 6 6 125.9432 116.1025 117.6161 110.8901 121.5406 127.5693 107.8267 118.141 112.6199 116.5881 138.3768 105.0351 118.7305 120.7763 120.457 120.7717 119.9461 119.2793 129.071 106.18 124.749 118.6119 121.5619 119.8262 119.4437 120.1402 120.4101 121.1582 119.4039 119.4355 119.915 120.2845 119.7948 110.068 122.2947 127.6371 120.4063 120.1804 119.4127 111.7473 111.6997 112.0915 108.3589 106.4561 106.167 110.6363 110.64 109.8017 108.1392 108.7864 108.7827 112.3852 110.5596 112.4157 107.1773 106.966 107.029 114.9336 116.445 128.6213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 21 21 8 8 21 21 10 18 4 4 18 18 4 4 4 10 10 10 3 3 20 20 9 9 20 20 10 10 10 10 15 15 9 9 15 15 9 9 10 10 2 2 14 14 2 2 11 11 8 8 17 17 8 8 8 13 13 13 16 16 19 19 13 13 19 19 13 13 13 16 16 16 8 8 23 23 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 8 8 8 8 9 9 9 9 4 4 10 10 10 10 18 18 18 18 18 18 15 15 9 9 20 20 10 10 20 20 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 14 14 14 14 13 13 13 13 17 17 17 17 17 17 13 13 13 13 16 16 16 16 19 19 19 19 19 19 16 16 16 16 11 14 11 14 5 7 5 7 15 15 6 7 6 7 29 30 31 29 30 31 7 24 2 7 1 6 3 7 1 5 2 5 2 5 3 6 3 6 4 24 4 24 13 17 13 17 16 23 16 23 12 22 12 22 26 27 28 26 27 28 11 22 11 22 14 25 14 25 32 33 34 32 33 34 12 25 12 25 -138.9453 43.2331 34.184 -143.6376 -4.0115 176.6034 -177.0478 3.5671 -0.0412 -179.947 -179.9725 0.0762 -0.0738 179.9749 -59.8611 59.9634 -179.95 120.2499 -119.9257 0.161 -0.0121 179.8377 -179.8203 -0.4312 -179.8951 0.2182 179.8826 -0.1743 -179.7981 0.0872 179.7408 0.3465 -0.2605 -179.6548 179.9203 -0.0337 -0.0788 179.9672 -179.9415 0.2188 0.0573 -179.7824 -176.7889 3.201 1.0398 -178.9703 177.234 -3.6335 -0.5499 178.5825 -0.8049 179.7623 179.2051 -0.2278 -70.6873 50.894 169.9023 109.3024 -129.1163 -10.1079 0.079 179.5117 -179.034 0.3986 0.4327 -179.2741 179.5433 -0.1636 -33.0601 86.6497 -153.8087 147.8355 -92.4547 27.0869 -0.1958 179.5133 -179.3325 0.3766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9928 LenP2D= 31645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.37D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00596 0.00782 0.00850 0.01281 0.01508 0.01553 0.01563 0.01651 0.01709 0.01734 0.01738 0.01860 0.01871 0.01946 0.01951 0.01992 0.02059 0.02076 0.02102 0.02120 0.02141 0.02212 0.04336 0.05416 0.06978 0.07166 0.07247 0.07258 0.07430 0.07689 0.13938 0.15688 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16046 0.16152 0.16247 0.18736 0.21703 0.22380 0.23447 0.23894 0.24403 0.24655 0.24993 0.24998 0.25000 0.25014 0.25021 0.25465 0.25885 0.27728 0.32775 0.32874 0.32999 0.33006 0.33226 0.33596 0.33644 0.33739 0.33818 0.33876 0.33910 0.34286 0.34952 0.34994 0.35695 0.36025 0.36831 0.37057 0.39084 0.39658 0.40786 0.41391 0.42779 0.44316 0.44695 0.45028 0.45412 0.45531 0.46376 0.47238 0.48489 0.48702 0.50383 0.52875 0.53290 0.54982 RFO step: Lambda=-2.43006425D-06. 1 2 3 0.00196188 0.00000459 0.00000000 0.00000531 0.00000320 0.00000320 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.44023 2.69777 2.60253 1.93080 2.64751 2.60746 2.76210 2.57718 2.58987 2.56135 2.59064 2.53950 2.72094 2.70440 2.70873 2.70614 2.67973 2.66814 2.87492 2.68003 2.67618 2.86934 2.07437 2.66318 2.06090 2.05862 2.07226 2.09635 2.09695 2.08294 2.08328 2.08328 2.08052 2.08767 2.09355 2.08662 2.29632 1.99646 1.99041 1.94500 2.10898 2.22921 1.84171 2.06099 1.94290 2.01961 2.43332 1.83025 2.03664 2.15101 2.09553 2.11382 2.09525 2.07412 2.21676 1.86597 2.20046 2.06578 2.11875 2.09865 2.05248 2.11174 2.11883 2.13922 2.06624 2.07773 2.09024 2.07743 2.11550 1.94184 2.06560 2.27574 2.12310 2.08683 2.07325 1.95994 1.96119 1.92925 1.88400 1.86344 1.86059 1.92360 1.92394 1.88043 1.90488 1.91536 1.91557 1.94778 1.94099 1.94425 1.87112 1.88486 1.87121 1.99949 2.01539 2.26830 3.12698 -0.01253 -0.01528 3.12840 -0.00567 3.13409 3.13659 -0.00684 -0.00229 3.13812 -3.14098 -0.00107 0.00189 -3.14138 -1.04979 1.05401 -3.13926 2.09042 -2.08897 0.00095 0.00482 -3.13973 -3.14055 0.00285 -3.14106 -0.00342 3.14022 0.00061 3.13921 0.00159 -3.14083 -0.00103 -0.00361 3.13619 -3.14073 -0.00079 0.00381 -3.13944 3.14020 0.00203 -0.00547 3.13955 -3.14111 -0.00499 -0.00153 3.13459 3.14135 0.00536 0.00192 -3.13408 -0.00306 3.13803 -3.13924 0.00185 -1.07023 1.05780 3.13398 2.06579 -2.08937 -0.01319 0.00702 -3.13407 -3.11775 0.02436 -0.00657 3.13443 3.11812 -0.02407 -0.56335 1.52521 -2.67165 2.59572 -1.59891 0.48741 0.00226 -3.13874 3.13813 -0.00287 0.00000 -0.00009 0.00001 -0.00002 0.00005 0.00001 0.00006 0.00006 -0.00005 0.00003 0.00006 0.00001 0.00008 0.00025 -0.00015 -0.00004 0.00001 -0.00007 0.00000 -0.00011 -0.00013 -0.00001 -0.00007 -0.00007 0.00002 -0.00006 -0.00005 -0.00005 -0.00008 -0.00009 0.00003 0.00004 0.00005 -0.00008 -0.00008 -0.00008 0.00009 -0.00004 -0.00006 -0.00008 0.00008 0.00000 0.00009 0.00007 -0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00009 -0.00006 0.00016 -0.00013 -0.00002 0.00004 0.00000 -0.00004 0.00002 0.00004 -0.00006 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00005 0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00006 0.00004 0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00003 0.00006 -0.00004 0.00006 0.00014 0.00011 -0.00008 0.00002 -0.00004 0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00025 -0.00007 0.00004 -0.00006 -0.00015 0.00012 0.00014 0.00002 0.00017 -0.00010 -0.00010 0.00000 0.00003 0.00012 -0.00008 0.00002 -0.00016 -0.00007 0.00014 -0.00006 0.00026 0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00004 0.00002 0.00005 0.00006 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00039 0.00032 0.00008 0.00006 -0.00019 -0.00006 -0.00005 -0.00008 0.00001 0.00006 -0.00012 -0.00002 -0.00013 -0.00023 0.00014 -0.00017 0.00002 0.00007 -0.00016 0.00013 0.00013 -0.00012 0.00010 0.00007 -0.00004 0.00009 0.00008 0.00000 0.00010 0.00023 -0.00004 -0.00005 -0.00008 0.00013 0.00015 0.00012 0.00010 -0.00012 0.00002 0.00005 -0.00010 0.00005 0.00002 -0.00014 -0.00012 0.00019 -0.00019 0.00000 -0.00031 0.00024 0.00007 -0.00004 0.00011 -0.00008 0.00000 0.00001 -0.00001 0.00007 -0.00035 0.00028 0.00009 -0.00007 -0.00001 -0.00013 0.00007 0.00006 0.00001 0.00006 -0.00008 -0.00007 0.00032 -0.00024 -0.00010 0.00008 0.00003 -0.00010 -0.00004 0.00010 -0.00019 0.00030 -0.00005 0.00007 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 0.00020 -0.00014 0.00000 0.00000 -0.00002 -0.00010 0.00000 0.00017 -0.00030 0.00050 0.00031 0.00110 -0.00118 0.00219 -0.00179 0.00159 0.00144 0.00117 -0.00057 0.00075 -0.00028 0.00104 0.00005 0.00006 0.00004 -0.00027 -0.00025 -0.00028 -0.00311 -0.00092 0.00203 -0.00130 -0.00267 0.00177 0.00173 0.00017 0.00334 -0.00114 -0.00279 0.00051 -0.00088 0.00242 -0.00123 0.00007 -0.00252 -0.00121 0.00179 -0.00075 0.00357 0.00103 0.00026 -0.00006 -0.00051 -0.00083 0.00022 0.00020 0.00104 0.00103 -0.00044 0.00025 -0.00012 0.00056 -0.00121 -0.00157 -0.00158 -0.00153 -0.00189 -0.00191 0.00083 0.00014 0.00055 -0.00014 -0.00028 -0.00005 0.00000 0.00023 -0.00011 0.00000 0.00002 -0.00040 -0.00029 -0.00027 -0.00064 -0.00087 -0.00063 -0.00086 -0.00032 -0.00049 0.00009 -0.00009 0.00023 0.00029 0.00016 0.00029 -0.00024 0.00015 -0.00019 0.00009 0.00034 0.00048 -0.00031 0.00027 0.00003 -0.00007 0.00038 -0.00021 -0.00016 0.00036 -0.00012 -0.00005 0.00002 -0.00011 -0.00011 0.00003 -0.00014 -0.00043 0.00005 0.00008 0.00012 -0.00021 -0.00025 -0.00020 0.00029 0.00012 -0.00041 -0.00027 0.00047 -0.00021 0.00019 0.00045 0.00033 -0.00062 0.00056 0.00006 0.00032 -0.00019 -0.00013 0.00025 -0.00047 0.00021 -0.00033 0.00004 0.00029 -0.00013 0.00049 -0.00036 -0.00021 0.00017 0.00004 0.00028 -0.00019 -0.00010 0.00000 -0.00012 0.00012 -0.00001 -0.00068 0.00070 0.00019 -0.00020 0.00001 0.00029 -0.00023 -0.00022 0.00021 -0.00049 0.00045 -0.00010 0.00002 -0.00007 0.00003 0.00011 0.00000 0.00000 -0.00042 0.00014 0.00006 0.00014 0.00010 0.00036 0.00031 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0.00038 -0.00016 0.00021 0.00031 0.00022 -0.00043 0.00037 0.00006 0.00002 0.00005 -0.00006 0.00022 -0.00035 0.00013 -0.00033 0.00005 0.00028 -0.00006 0.00014 -0.00008 -0.00012 0.00010 0.00003 0.00015 -0.00012 -0.00004 0.00000 -0.00005 0.00005 -0.00008 -0.00037 0.00045 0.00009 -0.00012 0.00003 0.00020 -0.00027 -0.00013 0.00002 -0.00020 0.00040 -0.00003 0.00001 -0.00009 0.00002 0.00010 0.00000 -0.00004 -0.00022 0.00000 0.00006 0.00014 0.00008 0.00023 0.00028 -0.00051 0.00085 0.00030 0.00048 -0.00006 0.00010 0.00092 0.00047 0.00128 0.00323 0.00226 -0.00186 0.00025 -0.00081 0.00130 0.00100 0.00100 0.00095 -0.00014 -0.00013 -0.00018 -0.00551 -0.00152 -0.00015 -0.00096 -0.00324 0.00266 0.00322 0.00072 0.00351 -0.00244 -0.00119 -0.00039 0.00160 0.00240 -0.00157 0.00051 -0.00345 -0.00136 0.00308 -0.00153 0.00568 0.00107 -0.00090 -0.00017 -0.00037 0.00036 0.00048 0.00056 -0.00009 -0.00001 0.00065 -0.00005 -0.00008 -0.00078 0.00565 0.00562 0.00586 0.00640 0.00637 0.00661 -0.00044 0.00027 -0.00048 0.00022 -0.00005 -0.00043 -0.00001 -0.00039 0.00071 0.00060 0.00056 0.00067 0.00056 0.00052 0.00031 0.00069 0.00022 0.00061 3.43952 2.69760 2.60270 1.93077 2.64755 2.60769 2.76220 2.57739 2.58963 2.56157 2.59033 2.53956 2.72115 2.70464 2.70856 2.70623 2.67977 2.66814 2.87514 2.67995 2.67614 2.86957 2.07435 2.66320 2.06089 2.05860 2.07223 2.09638 2.09691 2.08274 2.08330 2.08331 2.08056 2.08759 2.09344 2.08654 2.29670 1.99646 1.99002 1.94477 2.10936 2.22905 1.84192 2.06130 1.94311 2.01918 2.43370 1.83031 2.03666 2.15106 2.09547 2.11403 2.09490 2.07425 2.21643 1.86602 2.20073 2.06572 2.11889 2.09857 2.05236 2.11184 2.11886 2.13937 2.06612 2.07769 2.09024 2.07738 2.11555 1.94176 2.06523 2.27620 2.12319 2.08671 2.07329 1.96014 1.96091 1.92912 1.88402 1.86325 1.86099 1.92357 1.92395 1.88034 1.90489 1.91545 1.91557 1.94773 1.94078 1.94426 1.87117 1.88500 1.87129 1.99972 2.01567 2.26780 3.12783 -0.01223 -0.01480 3.12833 -0.00557 3.13501 3.13705 -0.00555 0.00093 3.14038 3.14035 -0.00081 0.00108 -3.14008 -1.04879 1.05501 -3.13830 2.09028 -2.08910 0.00077 -0.00068 -3.14125 -3.14070 0.00189 3.13888 -0.00076 -3.13975 0.00133 -3.14047 -0.00085 3.14117 -0.00142 -0.00201 3.13859 3.14089 -0.00028 0.00036 -3.14080 -3.13990 0.00050 0.00021 3.14062 3.14117 -0.00516 -0.00190 3.13495 -3.14135 0.00592 0.00183 -3.13408 -0.00241 3.13798 -3.13932 0.00107 -1.06458 1.06342 3.13984 2.07219 -2.08300 -0.00658 0.00658 -3.13380 -3.11823 0.02458 -0.00662 3.13399 3.11811 -0.02446 -0.56264 1.52581 -2.67109 2.59638 -1.59835 0.48793 0.00257 -3.13805 3.13835 -0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000064 0.009959 0.001962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.543872e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 8 8 11 11 12 12 12 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 8 9 21 4 10 18 15 9 20 10 20 9 10 15 11 14 13 17 13 16 19 22 16 23 24 25 26 27 28 29 30 31 32 33 34 1.8205 1.4276 1.3772 1.0217 1.401 1.3798 1.4616 1.3638 1.3705 1.3554 1.3709 1.3438 1.4399 1.4311 1.4334 1.432 1.4181 1.4119 1.5213 1.4182 1.4162 1.5184 1.0977 1.4093 1.0906 1.0894 1.0966 1.1093 1.1097 1.1022 1.1024 1.1024 1.101 1.1047 1.1079 1.1042 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 8 9 4 4 10 3 9 10 9 9 10 2 2 11 2 2 5 3 3 6 8 8 13 13 13 16 11 11 12 8 8 16 4 4 7 12 12 14 11 11 11 26 26 27 3 3 3 29 29 30 12 12 12 32 32 33 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 9 21 21 10 18 18 15 20 20 10 15 15 11 14 14 5 7 7 6 7 7 13 17 17 16 19 19 12 22 22 16 23 23 7 24 24 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 5 6 6 131.5693 114.3885 114.0422 111.4401 120.8358 127.7241 105.5221 118.0858 111.3198 115.715 139.4192 104.8654 116.691 123.2438 120.0651 121.1128 120.049 118.8381 127.0109 106.9121 126.0769 118.3605 121.3952 120.2435 117.5986 120.9939 121.4003 122.568 118.3869 119.0451 119.7618 119.0282 121.2093 111.2593 118.35 130.3904 121.6448 119.5665 118.7887 112.2965 112.3678 110.5378 107.9452 106.7675 106.6038 110.2144 110.2334 107.7406 109.1414 109.7419 109.7541 111.5994 111.2108 111.3974 107.207 107.9948 107.2127 114.5624 115.4732 129.9641 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 9 9 21 21 8 8 21 21 10 18 4 4 18 18 4 4 4 10 10 10 3 3 20 20 9 9 20 20 10 10 10 10 15 15 9 9 15 15 9 9 10 10 2 2 14 14 2 2 11 11 8 8 17 17 8 8 8 13 13 13 16 16 19 19 13 13 19 19 13 13 13 16 16 16 8 8 23 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 8 8 8 8 9 9 9 9 4 4 10 10 10 10 18 18 18 18 18 18 15 15 9 9 20 20 10 10 20 20 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 14 14 14 14 13 13 13 13 17 17 17 17 17 17 13 13 13 13 16 16 16 16 19 19 19 19 19 19 16 16 16 11 14 11 14 5 7 5 7 15 15 6 7 6 7 29 30 31 29 30 31 7 24 2 7 1 6 3 7 1 5 2 5 2 5 3 6 3 6 4 24 4 24 13 17 13 17 16 23 16 23 12 22 12 22 26 27 28 26 27 28 11 22 11 22 14 25 14 25 32 33 34 32 33 34 12 25 12 179.1625 -0.7179 -0.8756 179.244 -0.3249 179.5702 179.7131 -0.3918 -0.1315 179.8011 180.0349 -0.0611 0.1082 -179.9879 -60.1485 60.3904 -179.8662 119.7721 -119.689 0.0544 0.2764 -179.8934 -179.9405 0.1632 180.0307 -0.1957 -180.0789 0.0348 -180.1368 0.0913 180.0438 -0.0587 -0.207 179.6905 180.0496 -0.0453 0.2184 -179.8765 -180.0797 0.1166 -0.3135 179.8828 180.0278 -0.286 -0.0877 179.5985 -180.0136 0.3073 0.1098 -179.5693 -0.1751 179.7959 -179.865 0.1059 -61.3196 60.6077 179.564 118.3608 -119.7119 -0.7557 0.402 -179.5688 -178.6337 1.3955 -0.3764 179.5894 178.6551 -1.379 -32.2777 87.388 -153.0745 148.7235 -91.6108 27.9267 0.1295 -179.8366 179.8014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0003|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.63629999999984 AuxInfo=1/0/N:19,17,18,16,14,13,15,12,11,7,8,9,10,20,1,4,2,5,6,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,19.2/rA:34ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;s3;;;;s2;s2s5s7;s3s6s7;s8;;s11s12;s8;s4s7;s12s14;s11;s3;s12;s1s5s6;s2;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.008521 0.000000 5.116981 4.697355 0.000000 6.140627 4.470287 1.373506 0.000000 2.617965 2.394212 4.120493 4.621293 0.000000 2.621653 4.252337 2.501912 3.620949 2.460285 0.000000 4.445295 2.431943 2.266201 2.284841 2.421928 2.502227 0.000000 5.310828 1.442290 6.055044 5.906546 2.929767 5.225877 3.798319 0.000000 3.906721 1.378025 3.597890 3.707380 1.375927 2.874350 1.430738 2.512455 0.000000 3.867763 3.717219 1.390539 2.276439 2.751199 1.380578 1.443423 4.957227 2.445219 0.000000 6.505794 2.460169 7.047803 6.736509 4.184552 6.415188 4.809375 1.416891 3.671107 6.052480 0.000000 6.871651 4.245551 8.793591 8.709592 5.150459 7.607846 6.563846 2.804221 5.198967 7.605860 2.441260 0.000000 7.185819 3.733554 8.358170 8.108670 5.132601 7.501136 6.110804 2.421499 4.870543 7.288563 1.399095 1.403616 0.000000 4.866771 2.474212 6.635213 6.700914 2.948603 5.368027 4.482547 1.403533 3.091186 5.403962 2.448172 2.427229 2.798469 0.000000 5.829751 3.199960 2.203553 1.353194 3.836800 3.622288 1.434346 4.640593 2.678148 2.283631 5.424633 7.441767 6.800824 5.530837 0.000000 5.756620 3.746422 8.014610 8.078292 4.196220 6.633967 5.859156 2.421953 4.454754 6.763016 2.817150 1.402720 2.423518 1.394291 6.884996 0.000000 7.331420 2.893440 6.975416 6.446255 4.900508 6.802577 4.880891 2.541433 4.084076 6.201697 1.494733 3.803799 2.504391 3.826145 5.154055 4.311715 0.000000 5.681190 6.134598 1.468839 2.480863 5.273110 3.157628 3.705684 7.460369 4.966246 2.565496 8.477317 10.156927 9.769807 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97467 1.00934 1.09850 0.89523 1.80406 1.78373 1.80074 0.22652 0.22815 0.22754 0.94826 0.68851 0.89715 0.93048 0.54073 0.92632 1.15908 0.83118 0.81625 0.76080 0.96352 0.99525 1.17139 0.12332 0.18296 0.46631 1.15924 0.83098 0.83342 0.71044 0.98999 0.93255 1.13414 0.11436 0.07418 0.37819 1.15999 0.83011 0.90717 0.79842 1.03825 0.91247 0.88973 0.11016 0.08139 0.27512 1.15968 0.83038 0.87744 0.74003 1.09235 0.94169 0.91297 0.19648 -0.01542 0.29721 1.15971 0.83038 0.88086 0.73859 1.04836 0.97277 0.91649 0.10085 0.03285 0.28954 1.17418 0.81398 0.74237 0.46512 0.90468 0.90072 0.86219 -0.04742 -0.04019 0.24961 1.17433 0.81400 0.75710 0.35846 0.79847 0.92968 0.86068 -0.06556 -0.04636 0.12746 1.17438 0.81404 0.77398 0.25503 0.89305 0.87526 0.78473 0.01099 0.00471 0.16770 1.17431 0.81407 0.76710 0.26872 0.86029 0.88145 0.83501 0.04988 0.00306 0.19711 1.17434 0.81390 0.75496 0.36659 0.92568 0.88100 0.79964 -0.12200 -0.03314 0.12550 1.17438 0.81401 0.76031 0.35370 0.90862 0.89423 0.79202 -0.13255 -0.17367 0.11307 1.17434 0.81395 0.74924 0.55609 0.91991 0.90329 0.81489 0.19127 0.20230 0.25467 1.17435 0.81398 0.75704 0.51795 0.94357 0.89921 0.78730 0.08247 0.10874 0.22671 1.17430 0.81412 0.75747 0.53765 0.85181 0.94172 0.83095 0.12139 0.15607 0.23774 1.17435 0.81402 0.75050 0.55226 0.91693 0.90989 0.80731 0.09193 0.19800 0.22236 1.17415 0.81429 0.72251 0.72563 0.94071 0.89303 0.91799 0.28644 0.16704 0.21396 1.17423 0.81439 0.73554 0.70290 0.76237 0.96530 0.96617 0.08235 0.19852 0.20641 1.17416 0.81430 0.72441 0.72318 0.88766 0.93237 0.93087 0.15784 0.24106 0.24079 1.17435 0.81426 0.77296 0.49447 0.88729 0.84389 0.82752 0.31179 0.00639 0.22200 0.49632 0.18165 0.52037 0.23627 0.51079 0.21341 0.51781 0.22270 0.51892 0.23973 0.51297 0.26101 0.50968 0.24600 0.51189 0.24260 0.50753 0.24393 0.50752 0.24375 0.50183 0.23571 0.51299 0.26243 0.50932 0.25243 0.51281 0.25974 1.6738 3.4770 -0.4530 3.8854 -104.8462 -125.4738 -125.2456 1.7914 0.9192 4.4841 13.6756 -6.9519 -6.7237 1.7914 0.9192 4.4841 -14.3903 75.5530 -11.4597 56.2984 -0.5688 11.3417 -1.7052 17.9294 -11.4226 3.2647 -6771.1380 -2239.9750 -325.4555 -12.9735 36.1576 -27.0330 67.6875 30.0755 66.9567 -1793.3611 -1380.4829 -422.3138 101.8821 5.7694 -22.0314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.63629999999984 AuxInfo=1/0/N:19,17,18,16,14,13,15,12,11,7,8,9,10,20,1,4,2,5,6,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,19.2/rA:34ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;s3;;;;s2;s2s5s7;s3s6s7;s8;;s11s12;s8;s4s7;s12s14;s11;s3;s12;s1s5s6;s2;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.070340 0.000000 5.145888 4.698854 0.000000 6.223776 4.511833 1.401000 0.000000 2.683793 2.392809 4.087238 4.637581 0.000000 2.687844 4.246551 2.461829 3.624489 2.446004 0.000000 4.523644 2.440449 2.258499 2.309149 2.419726 2.497617 0.000000 5.482574 1.427600 6.076294 5.939417 3.034454 5.296892 3.825067 0.000000 3.976258 1.377202 3.590102 3.742036 1.370498 2.869393 1.439859 2.558092 0.000000 3.927064 3.704404 1.379809 2.297800 2.723302 1.370907 1.431109 4.987023 2.430932 0.000000 6.913279 2.434195 7.082945 6.706336 4.441792 6.611970 4.838377 1.432025 3.773983 6.138274 0.000000 7.243242 4.282640 8.900769 8.793163 5.393488 7.827079 6.664541 2.856321 5.325909 7.741649 2.482061 0.000000 7.644272 3.724151 8.419358 8.102732 5.412366 7.734320 6.162516 2.442354 4.985081 7.401559 1.411919 1.418212 0.000000 4.865937 2.503694 6.692976 6.820240 2.945868 5.390490 4.551235 1.418051 3.122699 5.440309 2.469058 2.466955 2.813174 0.000000 5.901526 3.228593 2.201214 1.363786 3.837039 3.606816 1.433400 4.648979 2.694966 2.270519 5.350802 7.489044 6.752036 5.634417 0.000000 5.899064 3.775585 8.101806 8.197319 4.299788 6.742386 5.947064 2.445614 4.526044 6.847048 2.835086 1.416173 2.424413 1.409296 6.977390 0.000000 7.855130 2.865900 6.990488 6.325593 5.219467 7.053993 4.886463 2.575854 4.209736 6.300431 1.521344 3.866593 2.543976 3.872211 4.976201 4.356264 0.000000 5.670824 6.124483 1.461639 2.489671 5.221375 3.099976 3.689951 7.476118 4.945534 2.551125 8.527242 10.271269 9.848629 7.991266 3.595297 9.398145 8.450773 0.000000 8.431418 5.800547 10.409794 10.310219 6.806775 9.251915 8.178980 4.374517 6.827765 9.232235 3.868989 1.518387 2.556285 3.861458 9.002136 2.559632 5.096635 11.769946 0.000000 1.820494 3.611078 3.574413 4.497769 1.355411 1.343845 2.703908 4.386275 2.337623 2.241632 5.784000 6.695989 6.766416 4.230856 4.084902 5.527452 6.475301 4.413629 8.070314 0.000000 5.948471 1.021734 4.685119 4.194973 3.270363 4.760677 2.533909 2.070406 2.021678 3.946818 2.517081 4.766627 3.923521 3.373430 2.835626 4.516001 2.354193 6.146024 6.256554 4.359230 0.000000 8.733790 4.593576 9.235533 8.794574 6.450578 8.722225 6.997108 3.433313 5.916491 8.297875 2.161522 2.174379 1.097710 3.910869 7.431340 3.420879 2.722468 10.683908 2.754478 7.805913 4.606251 0.000000 3.799188 2.740428 6.227159 6.570674 2.211579 4.614251 4.261673 2.168199 2.841847 4.895562 3.450995 3.457866 3.903680 1.090583 5.521298 2.183639 4.741740 7.422255 4.741942 3.359164 3.740311 5.001346 0.000000 6.816304 3.319873 3.227889 2.111304 4.531415 4.654101 2.294572 4.645361 3.234632 3.343556 5.058066 7.380689 6.467693 5.822280 1.089373 7.073300 4.395118 4.549588 8.864119 4.997715 2.615319 7.011162 5.909376 0.000000 5.825674 4.661259 8.704071 8.941301 4.713405 7.090978 6.647133 3.432437 5.207379 7.389185 3.931623 2.177299 3.423649 2.162666 7.786452 1.096592 5.452832 9.922927 2.769723 5.797019 5.485084 4.334318 2.502657 7.980936 0.000000 7.847168 2.886292 6.598172 5.867780 5.204402 6.843838 4.601438 2.927450 4.104131 6.006240 2.196755 4.526989 3.281933 4.259015 4.558276 4.888436 1.109339 8.039804 5.786793 6.380977 2.229703 3.485292 5.015322 3.930805 5.963727 0.000000 7.860628 2.873854 6.580997 5.840176 5.209555 6.842940 4.584962 2.924044 4.097794 5.995824 2.197886 4.535243 3.290804 4.260849 4.526222 4.895294 1.109659 8.024562 5.788622 6.386587 2.198812 3.498145 5.017478 3.884682 5.972432 1.794583 0.000000 8.885323 3.952591 8.046936 7.313537 6.278513 8.155416 5.975647 3.482362 5.306598 7.394665 2.169335 4.043704 2.625938 4.638366 5.983256 4.843363 1.102242 9.503678 5.018978 7.554586 3.448489 2.336433 5.601204 5.309653 5.920189 1.775126 1.773498 0.000000 6.368034 6.672143 2.113123 2.799210 5.896321 3.845869 4.266771 8.036563 5.555508 3.256011 9.033817 10.839391 10.370209 8.601956 3.991006 10.004124 8.877545 1.102427 12.337855 5.129114 6.622111 11.173778 8.065830 4.843285 10.551103 8.536757 8.328372 9.905117 0.000000 6.366556 6.672291 2.113359 2.801131 5.895672 3.844219 4.266998 8.038252 5.555155 3.255795 9.031525 10.842942 10.369185 8.608117 3.994172 10.010373 8.868558 1.102425 12.346245 5.127373 6.621169 11.169924 8.073992 4.847546 10.559464 8.333881 8.507979 9.896519 1.796583 0.000000 4.967420 6.346057 2.080672 3.375788 5.030632 2.657899 4.006253 7.608136 5.051348 2.641709 8.779980 10.308470 10.034666 7.930971 4.272095 9.315972 8.887086 1.100965 11.775490 3.997367 6.538435 10.939404 7.234894 5.308553 9.727857 8.527253 8.517541 9.969300 1.802062 1.802196 0.000000 9.296114 6.285613 10.955907 10.747494 7.530757 9.959448 8.706056 4.893893 7.414987 9.838373 4.125301 2.181959 2.733579 4.612557 9.412312 3.424855 5.127870 12.348622 1.104748 8.827358 6.607960 2.530242 5.562866 9.169295 3.751709 5.756963 5.923497 4.843536 12.930045 12.862045 12.422206 0.000000 8.841417 6.272514 10.845162 10.740294 7.264413 9.689070 8.627807 4.874093 7.290996 9.674673 4.353576 2.179462 3.074110 4.369076 9.436646 3.107724 5.516265 12.199519 1.107857 8.510717 6.709858 3.165778 5.212986 9.286910 3.233297 6.347369 6.049112 5.386598 12.690820 12.845350 12.203324 1.780993 0.000000 8.307566 6.307779 10.778051 10.799974 6.982414 9.413647 8.594805 4.894472 7.194715 9.538017 4.632878 2.179011 3.434287 4.111330 9.532270 2.718968 5.958276 12.087302 1.104190 8.167412 6.880526 3.758568 4.819564 9.492458 2.513989 6.551950 6.681141 5.970989 12.711068 12.655731 12.002947 1.787009 1.780609 0.000000 0.5281980 0.1677298 0.1276218 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= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9875 LenP2D= 31436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.10D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 224 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1274.21075817516 -1274.26234592290 -0.051587747739 -1274.48892078263 -0.226574859728 -1274.50543349981 -0.016512717188 -1274.53609167727 -0.030658177460 -1274.54045166312 -0.004359985845 -1274.54069246587 -0.000240802751 -1274.54074960289 -0.000057137020 -1274.54075541618 -0.000005813285 -1274.54083214600 -0.000076729820 -1274.54083241232 -0.000000266328 -1274.54083234522 0.000000067107 -1274.54083269285 -0.000000347629 -1274.54083271853 -0.000000025688 -1274.54083271999 -0.000000001456 -1274.54083272019 -0.000000000200 -1274.54083272022 -0.000000000030 -1274.54083272 17 1.269780039489e+03 -6.113290539428e+03 2.006199555691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.58524844e-01 1.36795377e+00 -1.78221004e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004519872 -0.038581326 0.008348578 0.009924728 -0.007286799 0.004905919 0.002627004 -0.022076424 0.004819872 -0.010241055 0.024350497 -0.005056031 -0.005818469 0.002988797 -0.000086920 -0.004135350 0.008379017 -0.002066086 -0.010969661 -0.003227020 0.001077113 -0.010078767 0.004556180 -0.002338429 -0.004757302 -0.005275399 -0.001206770 0.013270626 -0.004907122 0.000817085 -0.001803674 0.001042618 0.000170995 0.007412366 -0.000803904 -0.001436361 0.000658896 -0.002398463 -0.001284052 -0.009143507 -0.007818789 -0.005710124 0.004861298 -0.016881167 0.003760564 -0.000278284 -0.003158164 -0.000477597 -0.002662300 0.007921169 0.007109478 -0.003883795 -0.000165970 0.000237861 0.011456069 -0.004108797 0.000915670 -0.000784488 0.046761567 -0.009808492 -0.002686063 -0.000047894 0.001342496 0.003319745 0.003365177 0.002089649 0.000220053 0.002470176 0.001077179 -0.001932319 0.009486094 -0.002088280 0.001983165 -0.003765807 -0.001983013 -0.003283245 0.005890900 -0.003812621 -0.004785369 0.000375521 0.001074915 0.002986230 -0.000361201 -0.000537657 0.002515441 -0.000186325 -0.001074814 0.002608172 0.000235202 0.000829651 0.004682544 0.004712203 -0.001285187 0.002246489 0.003888371 0.000601140 0.002219411 -0.002235663 0.003736226 -0.000268461 -0.003137255 -0.002661959 0.046761567 0.008383718 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1274.55266554562 -1274.55276120518 -0.000095659553 -1274.55275914825 0.000002056930 -1274.55276209172 -0.000002943473 -1274.55282758296 -0.000065491236 -1274.55282797980 -0.000000396848 -1274.55282783694 0.000000142862 -1274.55282812889 -0.000000291944 -1274.55282815642 -0.000000027536 -1274.55282815693 -0.000000000506 -1274.55282815712 -0.000000000193 -1274.55282815717 -0.000000000050 -1274.55282815713 0.000000000045 -1274.55282816 13 1.269405600165e+03 -6.084792207947e+03 1.992008482554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.698684 -14.090688 -14.062689 -14.046709 -14.021801 -14.016200 -10.024369 -10.017623 -9.992698 -9.957873 -9.950248 -9.943587 -9.938510 -9.926344 -9.915613 -9.915039 -9.906391 -9.902580 -9.899706 -9.893881 -9.177743 -7.003696 -6.990188 -6.988844 -0.986312 -0.938226 -0.901004 -0.834990 -0.790050 -0.787986 -0.773797 -0.729761 -0.716327 -0.696114 -0.665854 -0.640507 -0.635457 -0.611205 -0.595781 -0.564554 -0.544032 -0.535464 -0.514205 -0.496324 -0.483281 -0.466319 -0.447345 -0.427827 -0.416697 -0.412704 -0.412222 -0.409192 -0.397665 -0.396129 -0.383669 -0.373265 -0.372287 -0.366089 -0.363764 -0.361393 -0.356086 -0.338572 -0.315329 -0.312246 -0.302369 -0.284599 -0.275066 -0.267603 -0.266720 -0.254594 -0.245785 -0.226344 -0.224192 -0.221892 -0.191458 -0.088113 -0.053370 -0.038056 -0.024954 -0.012844 -0.011506 0.024887 0.075972 0.081564 0.083963 0.092613 0.094728 0.099359 0.103264 0.107067 0.111587 0.131627 0.135614 0.140656 0.149304 0.152170 0.155344 0.158087 0.163462 0.163879 0.172229 0.175784 0.182598 0.195510 0.208453 0.213248 0.216721 0.220896 0.226824 0.228360 0.241126 0.247177 0.247682 0.248281 0.255189 0.268912 0.273963 0.281133 0.291529 0.295366 0.297472 0.300572 0.314051 0.314750 0.328609 0.331675 0.339080 0.344976 0.348359 0.357821 0.368752 0.371289 0.376424 0.382267 0.385218 0.392272 0.399706 0.407244 0.411152 0.418421 0.422823 0.432012 0.436765 0.456079 0.464738 0.475102 0.484457 0.493848 0.502818 0.521263 0.524824 0.538681 0.539687 0.550630 0.556595 0.572177 0.580439 0.598426 0.612081 0.614647 0.630529 0.640842 0.657111 0.663636 0.680625 0.697667 0.704056 0.716666 0.721200 0.730757 0.738638 0.750823 0.771201 0.794277 0.838962 0.856445 0.869708 0.885603 0.891097 0.912609 0.921925 0.947439 0.966106 0.972470 0.999087 1.001019 1.018635 1.032281 1.043894 1.049019 1.055259 1.065487 1.077309 1.097109 1.102282 1.112139 1.120133 1.152303 1.157326 1.182467 1.208617 1.211435 1.276546 1.281782 1.332638 1.355153 1.380910 1.388727 1.436517 1.454413 1.480494 1.557033 5.880823 5.906607 5.912334 8.838031 22.292894 22.354671 22.438072 22.536623 22.545936 22.561202 22.588697 22.591877 22.621676 22.634038 22.670624 22.706805 22.719163 22.796319 31.435677 31.476808 31.490920 31.522809 31.548471 217.743184 137.016795 22.045278 22.044537 22.048781 22.045637 22.044860 15.957284 15.956264 15.952965 15.956130 15.953829 15.956849 15.951295 15.955128 15.956273 15.955824 15.954096 15.954646 15.953669 15.956121 21.398022 20.478547 20.496977 20.498385 1.879760 1.871943 1.934637 2.076770 1.891650 1.839098 2.167191 2.211627 1.613787 1.588490 1.633733 1.698213 1.488227 1.766023 1.713677 1.752578 1.481881 1.679157 1.471479 1.559777 1.577506 1.670959 1.129056 1.411386 1.504314 1.351667 1.147299 1.408611 2.025653 0.978991 1.366292 1.216947 0.941823 1.278585 1.239401 1.173118 1.291861 1.193451 1.500381 1.140791 1.420892 1.768262 2.066881 1.572883 2.333429 2.012876 1.759686 1.668573 1.177930 2.028411 1.536994 1.853313 1.896995 1.415870 1.716874 1.887998 2.983580 1.323691 1.847042 1.636493 1.811254 1.205440 1.360828 1.711746 1.321811 1.404740 1.359477 1.002235 1.459700 1.398734 1.444467 1.613264 1.284860 1.384176 1.007108 1.133843 1.578299 1.290405 1.651868 1.421200 1.506121 1.441671 1.561662 1.330207 1.575631 1.311171 1.897522 1.393283 1.661982 1.620193 1.297556 1.634769 1.611503 1.576057 1.352972 1.784537 1.525710 1.629275 1.880521 1.863883 1.569643 1.724061 1.584180 1.535246 1.869768 2.050790 1.440984 2.060592 2.446744 1.542043 2.365154 1.978948 2.294932 1.676324 1.738362 1.776610 2.367492 2.499667 2.301049 2.202134 1.516718 3.173188 2.108132 1.656093 2.051478 2.058977 2.714071 2.268508 1.965008 2.646493 3.121643 2.388592 1.973847 2.074738 2.858282 2.764781 3.324816 2.343145 2.150969 2.123266 2.503804 2.721037 3.069709 2.222548 2.194522 2.723006 2.769069 2.325906 2.436501 2.503678 2.477692 2.799265 2.776871 2.940241 3.050776 2.766292 2.798698 2.803009 2.879914 2.692515 2.905648 2.736355 2.950277 2.783246 2.687607 2.607504 2.532341 2.666000 2.676667 2.716074 2.840444 2.771937 2.765837 3.175800 2.881982 2.940857 3.035178 2.988078 2.636035 2.716755 3.401610 2.884653 3.738063 3.441637 3.698670 3.804581 3.775957 3.893288 16.518505 16.516390 16.583294 34.872417 57.410576 57.409927 57.398899 57.393779 57.413013 57.408265 57.408460 57.400629 57.394473 57.398051 57.388481 57.391305 57.397185 57.384095 80.091943 80.052491 80.066527 80.071447 80.068551 561.952479 1.269405600165D+03 PT2792.100S 2017-11-30T22:40:24.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.052220 -0.470057 -0.157493 -0.002819 -0.032821 0.029612 -0.025254 0.291730 0.246118 0.149005 0.313526 0.495883 -0.579945 -0.311319 -0.423216 -0.437567 -0.855750 -0.608179 -0.826636 -0.354920 0.322035 0.243366 0.275806 0.259481 0.241341 0.226018 0.244314 0.245511 0.248541 0.248730 0.262458 0.224581 0.238256 0.227444 0.00000 -14.01620 -10.02437 -10.01762 -9.99270 -9.95787 -9.95025 -9.94359 -9.93851 -9.92634 -9.91561 -9.91504 -9.90639 -9.90258 -9.89971 -9.89388 -9.17774 -7.00370 -6.99019 -6.98884 -0.98631 -0.93823 -0.90100 -0.83499 -0.79005 -0.78799 -0.77380 -0.72976 -0.71633 -0.69611 -0.66585 -0.64051 -0.63546 -0.61121 -0.59578 -0.56455 -0.54403 -0.53546 -0.51421 -0.49632 -0.48328 -0.46632 -0.44735 -0.42783 -0.41670 -0.41270 -0.41222 -0.40919 -0.39766 -0.39613 -0.38367 -0.37327 -0.37229 -0.36609 -0.36376 -0.36139 -0.35609 -0.33857 -0.31533 -0.31225 -0.30237 -0.28460 -0.27507 -0.26760 -0.26672 -0.25459 -0.24578 -0.22634 -0.22419 -0.22189 -0.19146 -0.08811 -0.05337 -0.03806 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74385 1.22399 0.97493 1.00971 1.09668 0.90635 1.80392 1.78203 1.80129 0.22696 0.22888 0.22787 0.94134 0.65913 0.89968 0.95574 0.57122 0.95840 1.15908 0.83116 0.81874 0.75889 0.97163 0.99991 1.16088 0.10103 0.18306 0.46174 1.15925 0.83096 0.83358 0.71492 0.99135 0.92425 1.13674 0.10924 0.08236 0.39016 1.16011 0.82999 0.91524 0.81791 1.01456 0.90077 0.88952 0.10202 0.08978 0.28825 1.15962 0.83042 0.87452 0.73235 1.09065 0.95780 0.92042 0.17282 -0.01429 0.30959 1.15970 0.83037 0.88234 0.73675 1.06656 0.96391 0.91533 0.11620 -0.00527 0.28828 1.17417 0.81398 0.74226 0.46179 0.90355 0.90237 0.86592 -0.04227 -0.04970 0.25636 1.17436 0.81399 0.75873 0.36842 0.79734 0.94730 0.83362 -0.06245 -0.10982 0.20181 1.17436 0.81405 0.77249 0.24717 0.88769 0.87704 0.79435 0.01509 -0.00607 0.17018 1.17428 0.81404 0.76837 0.25051 0.87262 0.88316 0.83679 0.05724 -0.02574 0.19719 1.17435 0.81394 0.75010 0.39941 0.91942 0.87866 0.79256 -0.09746 -0.12404 0.21790 1.17441 0.81405 0.75775 0.38099 0.90213 0.91133 0.76088 -0.13217 -0.23736 0.19936 1.17438 0.81397 0.74925 0.56860 0.91604 0.92324 0.77889 0.17684 0.20353 0.25868 1.17435 0.81401 0.75350 0.54529 0.95174 0.91654 0.76004 0.05594 0.10936 0.23362 1.17432 0.81410 0.75764 0.55197 0.85065 0.94060 0.82190 0.10896 0.15858 0.24144 1.17439 0.81402 0.74987 0.57419 0.91574 0.93071 0.76687 0.07738 0.16495 0.25092 1.17418 0.81429 0.71993 0.74860 0.93467 0.88065 0.91782 0.29882 0.16429 0.20630 1.17422 0.81437 0.73685 0.70167 0.76054 0.97188 0.96998 0.07881 0.19507 0.20665 1.17419 0.81433 0.72324 0.73107 0.87493 0.93145 0.92489 0.15675 0.24728 0.23447 1.17439 0.81425 0.76473 0.53648 0.89082 0.81821 0.81780 0.30902 -0.00300 0.21897 0.49793 0.15980 0.51702 0.24968 0.50510 0.17087 0.51265 0.22913 0.51562 0.25036 0.50741 0.26130 0.50766 0.26443 0.50997 0.23863 0.50895 0.24211 0.50895 0.24213 0.50481 0.23067 0.51010 0.26691 0.50686 0.25735 0.51013 0.26272 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.011989 -0.446124 -0.172821 -0.008157 -0.033902 0.045835 -0.028435 0.276696 0.253642 0.171542 0.275151 0.468631 -0.563412 -0.314382 -0.420167 -0.419032 -0.859536 -0.610040 -0.812600 -0.341669 0.342271 0.233304 0.324032 0.258226 0.234023 0.231290 0.227914 0.251400 0.248941 0.248921 0.264522 0.222985 0.235789 0.227151 0.00000 7.16255214e-01 1.61425806e+00 2.70587356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8205 4.1030 0.6878 4.5412 -104.7317 -127.1464 -127.5030 0.7919 0.6478 -0.3318 15.0620 -7.3527 -7.7093 0.7919 0.6478 -0.3318 7.7780 97.2943 22.4800 71.6671 14.7558 7.6555 -4.4151 23.9188 11.5421 10.4165 -7006.7997 -2471.5948 -206.7839 -84.6947 -39.5188 -93.6335 -166.1426 -64.4576 -175.7990 -1861.7672 -1426.1593 -454.9997 -71.2072 -26.6868 -41.8883 0 -1274.5528282 3.807E-9 1.332E-4 11.1982124,-5.4665516,-5.7316608,0.5887312,0.4815868,-0.2466726 C01 [X(C14H14Cl1N5)] 0.7162552 1.6142581 0.2705874 @ -0.000017604 0.000012561 -0.000092698 0.000078069 0.000051391 -0.000055641 -0.000072242 0.000043515 -0.000073123 0.000036814 -0.000084825 0.000509231 -0.000084991 0.000124384 -0.000197143 0.000002710 -0.000063859 -0.000111202 0.000104454 0.000298712 0.000479008 -0.000126364 0.000057277 -0.000076494 0.000153631 -0.000233809 0.000270767 -0.000211210 -0.000017850 -0.000404989 0.000006636 -0.000071263 -0.000054847 -0.000100420 0.000016805 0.000034920 0.000016322 -0.000015728 0.000083788 0.000151863 -0.000015108 -0.000008866 0.000173153 0.000030685 -0.000611084 0.000033242 0.000055985 0.000068017 -0.000019516 0.000054868 0.000082382 0.000025780 -0.000022502 0.000006514 0.000062302 -0.000028041 -0.000047107 0.000025564 -0.000079558 0.000395966 -0.000006706 -0.000018054 -0.000023131 -0.000050013 -0.000056140 -0.000005683 -0.000022299 -0.000003618 0.000015619 -0.000046755 -0.000033047 -0.000053253 -0.000013350 0.000054141 -0.000014435 0.000039719 0.000005598 0.000034360 0.000088636 -0.000028125 -0.000042673 -0.000076974 -0.000028130 -0.000090748 -0.000021395 0.000014487 0.000016184 -0.000023585 0.000005895 -0.000033277 -0.000026927 -0.000041324 -0.000013332 -0.000031362 -0.000071319 0.000029853 -0.000057529 0.000014492 -0.000056580 0.000010350 0.000071503 0.000039699 273.63629999999984 AuxInfo=1/0/N:19,17,18,16,14,13,15,12,11,7,8,9,10,20,1,4,2,5,6,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,19.2/rA:34ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;s3;;;;s2;s2s5s7;s3s6s7;s8;;s11s12;s8;s4s7;s12s14;s11;s3;s12;s1s5s6;s2;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000222253 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H14ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.63629999999984 0 1 AuxInfo=1/0/N:19,17,18,16,14,13,15,12,11,7,8,9,10,20,1,4,2,5,6,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,19.2/rA:34ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;s3;;;;s2;s2s5s7;s3s6s7;s8;;s11s12;s8;s4s7;s12s14;s11;s3;s12;s1s5s6;s2;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16714.inp" -scrdir="/scratch/" chk=000222253-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 000222253 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000613 0.000140 0.136076 0.028936 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.240872e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1548.8252844763 236 548 236 75 75 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.63629999999984 AuxInfo=1/0/N:19,17,18,16,14,13,15,12,11,7,8,9,10,20,1,4,2,5,6,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,19.2/rA:34ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;s3;;;;s2;s2s5s7;s3s6s7;s8;;s11s12;s8;s4s7;s12s14;s11;s3;s12;s1s5s6;s2;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.070339 0.000000 5.145888 4.698854 0.000000 6.223776 4.511833 1.400999 0.000000 2.683793 2.392809 4.087239 4.637582 0.000000 2.687843 4.246551 2.461830 3.624489 2.446004 0.000000 4.523644 2.440449 2.258499 2.309150 2.419726 2.497617 0.000000 5.482573 1.427600 6.076294 5.939417 3.034454 5.296892 3.825066 0.000000 3.976257 1.377201 3.590102 3.742037 1.370499 2.869393 1.439859 2.558092 0.000000 3.927064 3.704404 1.379809 2.297800 2.723302 1.370907 1.431109 4.987023 2.430933 0.000000 6.913279 2.434194 7.082945 6.706336 4.441792 6.611970 4.838376 1.432025 3.773982 6.138273 0.000000 7.243242 4.282640 8.900770 8.793163 5.393488 7.827079 6.664541 2.856321 5.325909 7.741649 2.482061 0.000000 7.644271 3.724150 8.419358 8.102732 5.412366 7.734319 6.162515 2.442353 4.985081 7.401559 1.411919 1.418212 0.000000 4.865937 2.503694 6.692977 6.820241 2.945868 5.390490 4.551235 1.418051 3.122699 5.440309 2.469057 2.466955 2.813173 0.000000 5.901526 3.228593 2.201213 1.363787 3.837040 3.606816 1.433400 4.648979 2.694967 2.270518 5.350802 7.489045 6.752036 5.634418 0.000000 5.899063 3.775585 8.101806 8.197320 4.299788 6.742386 5.947064 2.445615 4.526043 6.847048 2.835086 1.416173 2.424413 1.409296 6.977390 0.000000 7.855130 2.865900 6.990488 6.325594 5.219467 7.053993 4.886462 2.575854 4.209736 6.300431 1.521345 3.866593 2.543976 3.872211 4.976201 4.356264 0.000000 5.670824 6.124484 1.461640 2.489671 5.221376 3.099977 3.689952 7.476118 4.945534 2.551125 8.527242 10.271270 9.848630 7.991266 3.595297 9.398146 8.450774 0.000000 8.431418 5.800547 10.409795 10.310220 6.806775 9.251914 8.178980 4.374518 6.827765 9.232236 3.868990 1.518387 2.556286 3.861458 9.002137 2.559632 5.096636 11.769946 0.000000 1.820493 3.611078 3.574413 4.497770 1.355411 1.343845 2.703908 4.386275 2.337623 2.241633 5.784000 6.695989 6.766415 4.230856 4.084902 5.527452 6.475301 4.413629 8.070314 0.000000 5.948470 1.021734 4.685119 4.194973 3.270363 4.760677 2.533908 2.070406 2.021677 3.946817 2.517081 4.766628 3.923521 3.373430 2.835626 4.516001 2.354193 6.146023 6.256554 4.359230 0.000000 8.733789 4.593576 9.235533 8.794574 6.450578 8.722225 6.997108 3.433313 5.916491 8.297876 2.161523 2.174378 1.097710 3.910868 7.431340 3.420879 2.722468 10.683908 2.754478 7.805912 4.606252 0.000000 3.799188 2.740428 6.227159 6.570675 2.211579 4.614250 4.261673 2.168199 2.841847 4.895563 3.450995 3.457866 3.903679 1.090583 5.521299 2.183639 4.741740 7.422255 4.741942 3.359163 3.740311 5.001346 0.000000 6.816304 3.319873 3.227889 2.111304 4.531416 4.654101 2.294572 4.645361 3.234633 3.343556 5.058066 7.380690 6.467693 5.822280 1.089373 7.073300 4.395118 4.549588 8.864120 4.997715 2.615319 7.011163 5.909376 0.000000 5.825674 4.661258 8.704071 8.941301 4.713405 7.090977 6.647132 3.432437 5.207378 7.389186 3.931623 2.177299 3.423648 2.162665 7.786452 1.096592 5.452833 9.922928 2.769723 5.797018 5.485084 4.334318 2.502657 7.980936 0.000000 7.847168 2.886293 6.598172 5.867781 5.204402 6.843838 4.601438 2.927450 4.104132 6.006240 2.196756 4.526989 3.281933 4.259015 4.558277 4.888437 1.109339 8.039804 5.786793 6.380978 2.229703 3.485292 5.015323 3.930805 5.963727 0.000000 7.860628 2.873854 6.580997 5.840176 5.209555 6.842939 4.584961 2.924044 4.097793 5.995824 2.197886 4.535243 3.290804 4.260848 4.526222 4.895294 1.109659 8.024562 5.788622 6.386586 2.198812 3.498145 5.017478 3.884682 5.972432 1.794584 0.000000 8.885323 3.952591 8.046936 7.313537 6.278514 8.155416 5.975647 3.482362 5.306598 7.394665 2.169336 4.043704 2.625938 4.638366 5.983257 4.843364 1.102242 9.503678 5.018978 7.554586 3.448489 2.336433 5.601205 5.309653 5.920189 1.775126 1.773499 0.000000 6.368034 6.672143 2.113123 2.799209 5.896321 3.845869 4.266771 8.036563 5.555508 3.256010 9.033816 10.839391 10.370209 8.601956 3.991006 10.004123 8.877545 1.102426 12.337854 5.129114 6.622111 11.173778 8.065830 4.843285 10.551102 8.536757 8.328371 9.905117 0.000000 6.366556 6.672291 2.113359 2.801130 5.895673 3.844220 4.266999 8.038252 5.555155 3.255795 9.031525 10.842942 10.369185 8.608117 3.994171 10.010373 8.868558 1.102426 12.346246 5.127373 6.621169 11.169924 8.073992 4.847545 10.559464 8.333881 8.507979 9.896519 1.796583 0.000000 4.967420 6.346057 2.080673 3.375788 5.030632 2.657899 4.006253 7.608136 5.051348 2.641709 8.779980 10.308470 10.034666 7.930971 4.272095 9.315972 8.887086 1.100965 11.775489 3.997366 6.538434 10.939404 7.234893 5.308553 9.727856 8.527254 8.517540 9.969300 1.802061 1.802197 0.000000 9.296114 6.285613 10.955907 10.747495 7.530758 9.959448 8.706056 4.893893 7.414987 9.838374 4.125301 2.181959 2.733580 4.612557 9.412313 3.424856 5.127871 12.348623 1.104748 8.827358 6.607961 2.530243 5.562866 9.169296 3.751710 5.756963 5.923497 4.843537 12.930045 12.862046 12.422206 0.000000 8.841416 6.272514 10.845162 10.740294 7.264413 9.689070 8.627807 4.874094 7.290996 9.674673 4.353576 2.179462 3.074110 4.369076 9.436646 3.107724 5.516265 12.199519 1.107857 8.510717 6.709858 3.165779 5.212986 9.286910 3.233298 6.347369 6.049112 5.386599 12.690820 12.845350 12.203324 1.780993 0.000000 8.307566 6.307779 10.778052 10.799975 6.982414 9.413647 8.594804 4.894472 7.194715 9.538018 4.632879 2.179011 3.434287 4.111330 9.532270 2.718969 5.958276 12.087303 1.104189 8.167412 6.880527 3.758568 4.819565 9.492458 2.513990 6.551951 6.681141 5.970990 12.711068 12.655731 12.002947 1.787009 1.780609 0.000000 C14H14ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.63629999999984 AuxInfo=1/0/N:19,17,18,16,14,13,15,12,11,7,8,9,10,20,1,4,2,5,6,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,19.2/rA:34ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;s3;;;;s2;s2s5s7;s3s6s7;s8;;s11s12;s8;s4s7;s12s14;s11;s3;s12;s1s5s6;s2;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5281980 0.1677298 0.1276218 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= 11628 NPrTT= 59114 LenC2= 9875 LenP2D= 31436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.10D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1274.23964664791 -1274.28344653113 -0.043799883225 -1274.50581795451 -0.222371423376 -1274.50832544371 -0.002507489195 -1274.54807953025 -0.039754086541 -1274.55230428516 -0.004224754913 -1274.55266241010 -0.000358124937 -1274.55272072338 -0.000058313280 -1274.55272750406 -0.000006780688 -1274.55288078490 -0.000153280836 -1274.55288084125 -0.000000056349 -1274.55288102597 -0.000000184725 -1274.55288132044 -0.000000294467 -1274.55288134436 -0.000000023924 -1274.55288134860 -0.000000004231 -1274.55288134879 -0.000000000192 -1274.55288134880 -0.000000000013 -1274.55288134885 -0.000000000053 -1274.55288135 18 1.269405173995e+03 -6.084791207032e+03 1.992007867212e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728746. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 9.49D+02 2.44D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 3.19D+02 4.56D+00. 102 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.14D+00 1.55D-01. 102 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 9.75D-04 4.85D-03. 80 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 2.56D-07 4.18D-05. 18 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.91D-11 3.45D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.23D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.377 -13.662 230.835 -0.603 0.337 88.724 619.300 -28.195 478.897 -0.905 0.610 138.774 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2569.600S 2017-11-30T22:51:22.000+01:00 -100.69870 -14.09070 -14.06270 -14.04671 -14.02180 -14.01619 -10.02437 -10.01762 -9.99270 -9.95790 -9.95025 -9.94358 -9.93852 -9.92636 -9.91562 -9.91505 -9.90640 -9.90259 -9.89972 -9.89389 -9.17775 -7.00371 -6.99020 -6.98886 -0.98632 -0.93823 -0.90101 -0.83499 -0.79005 -0.78799 -0.77380 -0.72977 -0.71633 -0.69612 -0.66586 -0.64051 -0.63546 -0.61121 -0.59578 -0.56456 -0.54404 -0.53547 -0.51421 -0.49633 -0.48328 -0.46632 -0.44735 -0.42783 -0.41670 -0.41270 -0.41222 -0.40920 -0.39767 -0.39613 -0.38367 -0.37327 -0.37229 -0.36609 -0.36377 -0.36140 -0.35609 -0.33858 -0.31533 -0.31226 -0.30237 -0.28460 -0.27507 -0.26761 -0.26673 -0.25460 -0.24579 -0.22635 -0.22419 -0.22189 -0.19146 -0.08811 -0.05337 -0.03806 -0.02496 -0.01285 -0.01151 0.02488 0.07597 0.08155 0.08395 0.09262 0.09472 0.09936 0.10325 0.10706 0.11158 0.13163 0.13561 0.14065 0.14930 0.15216 0.15534 0.15808 0.16346 0.16387 0.17223 0.17578 0.18262 0.19551 0.20845 0.21327 0.21672 0.22090 0.22680 0.22832 0.24112 0.24722 0.24767 0.24832 0.25518 0.26892 0.27397 0.28115 0.29148 0.29537 0.29742 0.30057 0.31405 0.31476 0.32860 0.33165 0.33907 0.34494 0.34834 0.35782 0.36873 0.37126 0.37641 0.38222 0.38521 0.39224 0.39971 0.40725 0.41099 0.41833 0.42282 0.43200 0.43674 0.45611 0.46479 0.47511 0.48446 0.49384 0.50282 0.52129 0.52481 0.53868 0.53970 0.55062 0.55659 0.57214 0.58038 0.59837 0.61206 0.61466 0.63052 0.64082 0.65711 0.66366 0.68058 0.69765 0.70402 0.71665 0.72118 0.73073 0.73861 0.75082 0.77114 0.79429 0.83898 0.85644 0.86970 0.88561 0.89109 0.91253 0.92189 0.94741 0.96609 0.97248 0.99904 1.00096 1.01863 1.03224 1.04388 1.04902 1.05525 1.06548 1.07730 1.09711 1.10229 1.11211 1.12013 1.15232 1.15730 1.18245 1.20860 1.21136 1.27655 1.28176 1.33267 1.35513 1.38090 1.38874 1.43656 1.45444 1.48051 1.55699 5.88080 5.90653 5.91233 8.83802 22.29288 22.35467 22.43807 22.53663 22.54592 22.56120 22.58869 22.59188 22.62166 22.63403 22.67061 22.70680 22.71915 22.79631 31.43567 31.47680 31.49092 31.52281 31.54847 217.74317 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.011942 -0.446073 -0.172828 -0.008151 -0.034132 0.045672 -0.028440 0.276561 0.253795 0.171684 0.275022 0.468503 -0.563166 -0.314337 -0.420160 -0.419044 -0.859555 -0.609986 -0.812566 -0.341664 0.342274 0.233250 0.324089 0.258201 0.234079 0.231313 0.227935 0.251405 0.248931 0.248912 0.264489 0.222979 0.235796 0.227154 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N N N N N C C C C C C C C C C C C C C -0.011942 -0.103799 -0.172828 -0.008151 -0.034132 0.045672 -0.028440 0.276561 0.253795 0.171684 0.275022 0.468503 -0.329916 0.009752 -0.161959 -0.184965 -0.148901 0.152346 -0.126637 -0.341664 0.00000 -7.94135570e-01 -1.60031698e+00 2.82492539e-02 3.45377371e+02 -1.36618778e+01 2.30835101e+02 -6.03478743e-01 3.36547567e-01 8.87235700e+01 0.0015 0.0018 0.0023 2.0637 6.2227 7.4228 20.1996 28.9846 40.8704 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9243 28.7076 40.7737 67.5515 85.2866 89.7326 118.2898 163.0633 166.1254 185.0118 187.2442 203.1450 220.2590 223.2379 260.7674 285.9343 333.6551 338.6130 364.8227 366.6637 438.5477 448.3144 484.8618 515.5394 538.5483 554.5357 563.8080 613.0155 617.5587 658.9467 667.6207 677.3476 711.5906 736.2636 749.1680 771.0909 780.1723 809.6804 821.2482 850.0701 887.4178 897.0039 929.3337 958.7294 977.0675 995.7753 1014.2519 1026.8468 1043.1596 1048.3830 1111.4541 1125.8781 1129.3954 1171.0833 1187.4482 1218.2114 1223.1060 1249.1713 1283.1880 1295.7164 1306.7789 1354.5523 1368.2703 1379.5483 1396.1870 1397.4588 1414.5411 1421.2072 1440.3054 1450.4258 1467.5693 1467.8697 1472.9067 1474.3501 1485.1915 1490.2280 1501.8442 1519.9524 1546.5281 1574.9496 1609.6486 1628.5125 2950.4576 2972.0481 3008.3440 3018.5025 3052.4999 3082.6514 3087.3427 3102.3583 3113.8523 3128.7334 3131.2212 3191.0547 3209.8223 3540.9675 1.0277 4.2388 4.0822 6.1354 3.8229 1.1399 5.3786 3.6716 5.5480 4.9651 1.8799 2.8092 3.9666 1.7949 6.1443 2.7015 5.3427 5.9735 16.2979 4.6735 3.0942 3.0298 5.7044 6.4633 4.9987 2.5190 6.0785 1.9489 4.3312 9.1842 4.0062 6.8516 5.6533 3.5703 8.0602 7.1378 3.2628 5.9097 1.7621 1.3173 1.3006 7.3290 3.6456 2.8158 1.4955 1.3165 1.5433 4.6266 1.5143 1.5677 2.7780 2.7005 1.3118 1.5204 2.1878 2.3823 1.8970 4.6878 5.7785 1.4323 7.7896 4.4879 9.7318 5.0916 1.2583 1.2280 3.0292 1.6429 3.6236 1.8822 1.0445 1.5075 1.0588 1.1342 1.0462 1.3732 1.6735 3.2965 6.8466 6.0822 3.1227 5.9488 1.0403 1.0388 1.0330 1.0979 1.0948 1.0996 1.0942 1.1027 1.0912 1.1019 1.0912 1.0945 1.0973 1.0751 0.0002 0.0021 0.0040 0.0165 0.0164 0.0054 0.0443 0.0575 0.0902 0.1001 0.0388 0.0683 0.1134 0.0527 0.2462 0.1301 0.3504 0.4035 1.2780 0.3702 0.3506 0.3588 0.7901 1.0121 0.8542 0.4564 1.1384 0.4315 0.9732 2.3496 1.0521 1.8521 1.6866 1.1403 2.6654 2.5005 1.1701 2.2827 0.7002 0.5608 0.6035 3.4744 1.8551 1.5249 0.8412 0.7691 0.9354 2.8742 0.9709 1.0152 2.0219 2.0169 0.9858 1.2285 1.8175 2.0830 1.6721 4.3099 5.6059 1.4168 7.8373 4.8516 10.7346 5.7092 1.4452 1.4129 3.5711 1.9552 4.4290 2.3330 1.3255 1.9137 1.3534 1.4526 1.3597 1.7968 2.2239 4.4870 9.6481 8.8889 4.7670 9.2952 5.3356 5.4063 5.5084 5.8939 6.0106 6.1566 6.1448 6.2531 6.2339 6.3552 6.3034 6.5667 6.6608 7.9422 0.5053 0.1156 0.1841 0.3570 0.4402 0.0021 0.0287 5.0374 2.3537 1.8522 3.4489 0.0080 1.7181 1.7716 7.5880 0.1777 4.3993 0.0982 8.1437 0.1035 1.7416 7.1213 3.1069 6.9504 0.9714 18.9572 17.7117 22.2675 1.9053 0.1304 17.1750 24.3204 2.6266 4.1167 25.5205 4.1520 27.3688 14.8718 12.1733 48.2577 0.6112 70.6892 16.7978 24.5141 4.5808 4.7510 2.1020 24.4553 1.8471 22.8188 60.9078 27.8373 0.9833 11.0867 78.4884 14.6866 2.4765 45.5564 15.0893 0.6524 204.0090 30.4006 162.1520 26.9214 11.5306 1.9432 22.7905 5.7291 22.6502 106.6803 17.0145 17.4359 11.4593 7.4948 15.3243 5.9946 254.1950 34.8650 451.7258 523.1560 256.0383 37.0486 30.0392 49.0625 49.4437 21.7822 23.7692 16.3411 16.9372 16.1946 28.8695 3.2563 17.0298 13.6442 2.4002 58.7992 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.03 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