Gaussian 09 GINC-KIMIK2031 CBGUSER 000187934 EM64L-G09RevD.01 26-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 253.21130319999986 0 1 AuxInfo=1/0/N:10,9,16,17,14,15,8,7,18,13,12,11,2,5,4,6,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30S1FO1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s1s4s6;s3s5s6;s6;s13;s13;s14;s15;s2s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30277.inp" -scrdir="/scratch/" chk=000187934.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 000187934 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 32 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 17 11 18 12 5 7 11 8 12 11 12 13 9 19 20 10 21 22 10 23 24 25 26 14 15 16 27 17 28 18 29 18 30 1.6373 1.3341 1.2018 1.4328 1.4903 1.4025 1.4952 1.4478 1.4188 1.4513 1.4433 1.5374 1.1139 1.117 1.5373 1.1124 1.1154 1.5344 1.1077 1.1094 1.1073 1.1098 1.4078 1.4059 1.3945 1.0927 1.396 1.0932 1.399 1.09 1.3981 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 4 8 11 11 12 4 4 4 9 9 19 5 5 5 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 1 1 4 3 3 5 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 2 2 16 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 8 12 12 12 13 13 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 4 6 6 5 6 6 14 15 15 16 27 27 17 28 28 18 29 29 18 30 30 16 17 17 115.1823 109.1562 125.6782 113.734 106.9153 121.1153 110.2349 125.764 123.9953 108.3562 110.8165 107.573 111.1456 111.2758 107.6269 108.1437 111.9332 106.6661 110.8797 111.4278 107.7408 111.4412 109.203 109.8283 110.266 109.9703 105.9831 111.2072 109.3796 109.7748 110.336 109.9048 106.1087 125.1727 128.5551 106.1263 127.0728 127.9759 104.5719 118.3414 120.1921 121.4626 119.4703 120.4596 120.0643 119.2805 121.0084 119.7101 118.2296 120.5066 121.2638 118.4129 120.349 121.2381 118.4025 118.4607 123.1363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 7 7 11 11 5 5 5 11 11 11 5 5 7 7 4 4 4 12 12 12 4 4 8 8 12 12 13 13 11 11 13 13 11 11 12 12 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 15 15 6 6 14 14 13 13 27 27 13 13 28 28 14 14 29 29 15 15 30 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 12 8 12 9 19 20 9 19 20 1 6 1 6 10 21 22 10 21 22 3 6 3 6 1 4 1 4 3 5 3 5 14 15 14 15 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 2 17 2 17 2 16 2 16 -57.6805 165.9549 154.5836 18.2189 54.0542 -68.1388 174.4592 -164.3189 73.4881 -43.9139 169.319 -14.7602 25.811 -158.2682 55.469 -66.9613 175.4295 -174.9891 62.5807 -55.0286 172.8191 -13.8382 40.3686 -146.2888 -178.4718 5.7924 2.3826 -173.3532 178.372 5.1109 -2.4642 -175.7253 -138.2879 42.4192 42.679 -136.6138 -52.7539 -174.8164 69.3639 69.2378 -52.8246 -168.6444 -170.8258 67.1118 -48.708 -54.8363 -176.953 67.0055 68.236 -53.8807 -169.9221 -171.7607 66.1226 -49.9189 55.9532 177.5136 -65.813 177.3995 -61.0401 55.6333 -66.0826 55.4778 172.1512 -179.8406 -0.7101 -0.5572 178.5734 -179.7206 -0.0971 1.0091 -179.3675 -0.2264 179.8509 -179.3605 0.7169 -0.656 179.2934 179.7156 -0.335 -179.6716 0.5766 0.2504 -179.5014 -179.881 -0.1294 0.17 179.9217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 8201 LenP2D= 26767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.97D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00430 0.00502 0.00566 0.00768 0.01079 0.01165 0.01232 0.01550 0.01868 0.02054 0.02074 0.02097 0.02110 0.02120 0.02128 0.02137 0.02167 0.02337 0.02980 0.03092 0.04342 0.04384 0.04734 0.04890 0.05177 0.05727 0.05979 0.07155 0.07896 0.08009 0.08697 0.08976 0.09124 0.10867 0.12058 0.15932 0.15998 0.16002 0.16013 0.16983 0.17583 0.20770 0.22004 0.22552 0.23424 0.23593 0.24636 0.24999 0.25038 0.25207 0.25716 0.26764 0.27957 0.28084 0.30284 0.31899 0.32063 0.32225 0.32382 0.32607 0.32653 0.32677 0.32851 0.32885 0.33205 0.34328 0.34509 0.34538 0.34796 0.35306 0.35818 0.38442 0.39628 0.40026 0.41701 0.41732 0.43376 0.44666 0.45648 0.45977 0.46501 0.49186 0.52043 0.95754 RFO step: Lambda=-4.54335721D-07. 1 2 3 0.00124565 0.00000161 0.00000000 0.00000141 0.00000106 0.00000106 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.22078 2.66296 2.37232 2.69699 2.78433 2.62281 2.78438 2.64231 2.68559 2.72032 2.71640 2.91625 2.09711 2.08238 2.91439 2.09788 2.08266 2.92656 2.08703 2.09209 2.08709 2.09165 2.67666 2.67547 2.66438 2.06399 2.66460 2.06356 2.65491 2.06602 2.65513 2.06609 2.06413 1.91601 2.20510 2.07938 1.90250 2.18701 1.94130 2.20364 2.13824 1.91580 1.90728 1.85923 1.93185 1.96557 1.88193 1.90835 1.91627 1.86111 1.92497 1.96404 1.88777 1.93752 1.89384 1.91172 1.92886 1.91580 1.87488 1.92562 1.89989 1.91236 1.92957 1.91789 1.87777 2.18601 2.26540 1.83068 2.21349 2.24703 1.82255 2.08080 2.09880 2.10347 2.09314 2.09632 2.09355 2.09199 2.09434 2.09673 2.06674 2.11806 2.09838 2.06799 2.11718 2.09800 2.07004 2.07020 2.14295 -0.74778 2.86316 2.82517 0.15292 0.76784 -1.35378 2.90068 -2.88407 1.27750 -0.75122 2.96962 -0.12578 0.30284 -2.79256 0.79231 -1.32179 2.92019 -2.90085 1.26823 -0.77298 3.01741 -0.10870 0.38115 -2.74497 -3.03440 0.05809 0.10907 -3.08162 -3.09370 0.03201 0.04610 -3.11138 -2.43615 0.72181 0.70752 -2.41770 -0.91198 -3.03489 1.20647 1.19485 -0.92806 -2.96989 -2.98022 1.18005 -0.86177 -0.92199 -3.04224 1.19182 1.18682 -0.93342 -2.98255 -2.98669 1.17626 -0.87287 1.02745 3.12999 -1.08306 3.12975 -1.05090 1.01923 -1.08861 1.01393 3.08406 -3.12585 -0.00448 -0.00068 3.12069 3.13581 -0.02249 0.01081 3.13570 -0.00883 3.13586 -3.13024 0.01446 -0.01101 3.13490 -3.13587 0.01004 -3.13592 0.00866 0.00261 -3.13600 -3.13731 0.00131 0.00002 3.13863 0.00018 0.00008 0.00040 0.00004 0.00009 0.00006 0.00003 -0.00007 -0.00008 0.00005 -0.00005 0.00001 0.00000 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00004 -0.00002 0.00006 -0.00005 0.00007 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00005 0.00001 0.00005 0.00002 -0.00008 0.00006 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00002 0.00016 0.00006 0.00005 0.00002 0.00006 -0.00022 -0.00021 -0.00012 -0.00013 0.00003 0.00001 -0.00006 0.00005 0.00002 -0.00008 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00007 0.00000 -0.00005 0.00001 0.00004 0.00004 0.00001 0.00004 -0.00043 -0.00006 -0.00006 -0.00058 -0.00007 -0.00008 -0.00002 -0.00007 0.00010 -0.00020 0.00005 0.00002 0.00015 -0.00012 0.00012 -0.00017 0.00003 0.00002 0.00001 -0.00006 0.00018 0.00012 -0.00005 -0.00013 -0.00009 -0.00003 0.00018 -0.00005 0.00002 -0.00015 -0.00013 0.00010 0.00021 0.00007 -0.00012 0.00004 -0.00007 -0.00006 0.00011 0.00022 -0.00011 -0.00011 0.00002 0.00007 -0.00010 0.00008 0.00000 -0.00008 0.00011 -0.00003 -0.00008 0.00006 0.00000 -0.00005 0.00008 0.00008 -0.00016 -0.00248 -0.00112 -0.00135 0.00002 0.00152 0.00144 0.00127 0.00016 0.00007 -0.00010 0.00000 0.00013 0.00136 0.00149 0.00180 0.00188 0.00164 0.00016 0.00025 0.00001 -0.00092 -0.00017 0.00072 0.00147 -0.00011 -0.00024 0.00042 0.00029 0.00103 0.00026 0.00052 -0.00024 -0.00026 -0.00046 0.00033 0.00012 -0.00012 -0.00005 -0.00016 -0.00010 -0.00003 -0.00015 0.00006 0.00014 0.00002 -0.00035 -0.00018 -0.00035 -0.00042 -0.00025 -0.00042 -0.00023 -0.00006 -0.00023 -0.00045 -0.00053 -0.00029 -0.00050 -0.00058 -0.00034 -0.00035 -0.00043 -0.00020 0.00000 0.00006 0.00020 0.00026 -0.00004 -0.00008 -0.00025 -0.00029 0.00000 -0.00005 -0.00005 -0.00011 0.00008 0.00005 0.00013 0.00010 -0.00001 -0.00017 0.00005 -0.00011 -0.00003 0.00013 0.00000 0.00016 0.00027 -0.00003 0.00028 0.00013 0.00031 0.00034 -0.00001 -0.00002 -0.00016 0.00026 -0.00011 0.00007 -0.00003 0.00004 0.00021 -0.00002 0.00005 0.00008 0.00003 -0.00005 0.00000 -0.00005 -0.00005 0.00003 -0.00004 0.00001 -0.00006 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00049 -0.00036 -0.00040 -0.00018 0.00016 0.00042 -0.00016 0.00032 -0.00016 0.00005 -0.00020 0.00008 0.00001 -0.00005 0.00011 0.00007 -0.00024 0.00002 -0.00011 0.00017 0.00008 0.00013 0.00010 -0.00019 0.00005 -0.00015 0.00006 -0.00003 0.00009 -0.00012 -0.00008 0.00002 0.00012 -0.00028 0.00003 0.00026 0.00027 -0.00028 0.00002 -0.00011 0.00014 -0.00003 0.00002 0.00002 -0.00005 0.00003 0.00003 -0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00003 -0.00001 -0.00134 -0.00223 0.00133 0.00044 0.00084 0.00093 0.00086 -0.00230 -0.00222 -0.00229 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0.00024 -0.00006 -0.00015 -0.00015 0.00010 0.00015 -0.00017 0.00023 -0.00011 -0.00021 0.00005 -0.00010 0.00011 0.00026 0.00025 0.00004 -0.00032 -0.00005 -0.00017 0.00024 -0.00008 0.00012 -0.00027 -0.00021 0.00012 0.00032 -0.00021 -0.00009 0.00030 0.00021 -0.00034 0.00012 0.00011 0.00003 -0.00014 0.00004 0.00010 -0.00014 0.00010 0.00002 -0.00013 0.00012 -0.00005 -0.00007 0.00004 -0.00004 -0.00001 0.00005 0.00011 -0.00017 -0.00381 -0.00334 -0.00002 0.00045 0.00236 0.00237 0.00213 -0.00215 -0.00214 -0.00238 -0.00067 -0.00054 0.00365 0.00378 0.00273 0.00305 0.00282 0.00202 0.00235 0.00212 -0.00043 -0.00020 0.00046 0.00069 0.00060 0.00046 0.00083 0.00069 0.00006 -0.00016 -0.00015 -0.00038 -0.00089 -0.00079 -0.00063 -0.00053 -0.00018 -0.00031 -0.00045 -0.00038 -0.00050 -0.00064 -0.00010 -0.00022 -0.00036 -0.00025 -0.00002 -0.00032 -0.00064 -0.00041 -0.00071 -0.00030 -0.00007 -0.00037 -0.00102 -0.00106 -0.00071 -0.00083 -0.00087 -0.00052 -0.00067 -0.00071 -0.00036 0.00016 0.00011 0.00006 0.00001 -0.00014 -0.00031 -0.00004 -0.00021 -0.00002 -0.00005 0.00003 0.00000 -0.00003 0.00003 0.00014 0.00019 -0.00008 -0.00005 -0.00005 -0.00003 0.00011 0.00008 0.00005 0.00002 3.22133 2.66295 2.37276 2.69717 2.78469 2.62317 2.78443 2.64207 2.68522 2.72046 2.71616 2.91636 2.09708 2.08236 2.91464 2.09788 2.08262 2.92667 2.08703 2.09205 2.08706 2.09159 2.67663 2.67551 2.66427 2.06401 2.66449 2.06358 2.65493 2.06605 2.65516 2.06611 2.06321 1.91560 2.20464 2.07862 1.90260 2.18736 1.94112 2.20388 2.13818 1.91565 1.90712 1.85933 1.93200 1.96540 1.88216 1.90824 1.91606 1.86116 1.92488 1.96415 1.88803 1.93777 1.89389 1.91141 1.92881 1.91563 1.87512 1.92554 1.90001 1.91209 1.92936 1.91802 1.87809 2.18580 2.26531 1.83098 2.21370 2.24669 1.82267 2.08091 2.09883 2.10333 2.09319 2.09641 2.09341 2.09209 2.09436 2.09660 2.06686 2.11801 2.09831 2.06804 2.11715 2.09799 2.07009 2.07031 2.14278 -0.75159 2.85982 2.82515 0.15337 0.77020 -1.35142 2.90281 -2.88621 1.27536 -0.75360 2.96895 -0.12632 0.30649 -2.78878 0.79504 -1.31874 2.92301 -2.89883 1.27058 -0.77086 3.01699 -0.10890 0.38160 -2.74428 -3.03380 0.05855 0.10990 -3.08094 -3.09363 0.03185 0.04594 -3.11176 -2.43704 0.72103 0.70688 -2.41823 -0.91216 -3.03520 1.20603 1.19447 -0.92857 -2.97053 -2.98032 1.17983 -0.86213 -0.92224 -3.04226 1.19150 1.18618 -0.93383 -2.98326 -2.98699 1.17619 -0.87324 1.02644 3.12893 -1.08377 3.12892 -1.05177 1.01871 -1.08927 1.01322 3.08370 -3.12569 -0.00437 -0.00061 3.12071 3.13568 -0.02280 0.01077 3.13549 -0.00885 3.13582 -3.13021 0.01446 -0.01104 3.13492 -3.13574 0.01023 -3.13600 0.00860 0.00256 -3.13603 -3.13720 0.00138 0.00007 3.13865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000404 0.000040 0.005727 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.093690e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 17 11 18 12 5 7 11 8 12 11 12 13 9 19 20 10 21 22 10 23 24 25 26 14 15 16 27 17 28 18 29 18 30 1.7044 1.4092 1.2554 1.4272 1.4734 1.3879 1.4734 1.3983 1.4212 1.4395 1.4375 1.5432 1.1097 1.1019 1.5422 1.1101 1.1021 1.5487 1.1044 1.1071 1.1044 1.1069 1.4164 1.4158 1.4099 1.0922 1.41 1.092 1.4049 1.0933 1.405 1.0933 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 7 4 4 8 11 11 12 4 4 4 9 9 19 5 5 5 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 1 1 4 3 3 5 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 2 2 16 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 8 12 12 12 13 13 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 4 6 6 5 6 6 14 15 15 16 27 27 17 28 28 18 29 29 18 30 30 16 17 17 118.2662 109.7795 126.3431 119.1398 109.0051 125.3065 111.2284 126.2593 122.5122 109.7674 109.2789 106.526 110.687 112.6189 107.8268 109.3407 109.7944 106.634 110.2928 112.5314 108.1611 111.0119 108.5092 109.5336 110.5153 109.7673 107.4225 110.3298 108.8559 109.5703 110.556 109.8872 107.5884 125.249 129.7977 104.8905 126.8236 128.7452 104.4244 119.2212 120.2523 120.5198 119.9282 120.11 119.9516 119.8623 119.9968 120.134 118.4156 121.356 120.2282 118.4873 121.3058 120.2065 118.6043 118.6135 122.782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 7 7 11 11 5 5 5 11 11 11 5 5 7 7 4 4 4 12 12 12 4 4 8 8 12 12 13 13 11 11 13 13 11 11 12 12 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 15 15 6 6 14 14 13 13 27 27 13 13 28 28 14 14 29 29 15 15 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 12 8 12 9 19 20 9 19 20 1 6 1 6 10 21 22 10 21 22 3 6 3 6 1 4 1 4 3 5 3 5 14 15 14 15 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 2 17 2 17 2 16 2 -42.8444 164.047 161.8705 8.7619 43.9937 -77.5661 166.1969 -165.2449 73.1953 -43.0417 170.1466 -7.2068 17.3516 -160.0018 45.3963 -75.7328 167.3144 -166.2066 72.6644 -44.2885 172.8851 -6.2281 21.8381 -157.2751 -173.8583 3.3285 6.2494 -176.5638 -177.2558 1.834 2.6412 -178.269 -139.5813 41.357 40.5378 -138.524 -52.2526 -173.8863 69.1259 68.4596 -53.1741 -170.1619 -170.7541 67.6121 -49.3757 -52.8264 -174.3074 68.2862 67.9998 -53.4812 -170.8876 -171.1245 67.3946 -50.0118 58.8686 179.3351 -62.055 179.3212 -60.2123 58.3976 -62.3726 58.0939 176.7038 -179.0981 -0.2566 -0.0389 178.8026 179.6689 -1.2884 0.6195 179.6621 -0.506 179.6717 -179.3494 0.8283 -0.631 179.6165 -179.6723 0.5752 -179.6748 0.496 0.1495 -179.6797 -179.7544 0.0748 0.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.21130319999986 AuxInfo=1/0/N:10,9,16,17,14,15,8,7,18,13,12,11,2,5,4,6,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30S1FO1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s1s4s6;s3s5s6;s6;s13;s13;s14;s15;s2s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.533130 0.000000 5.073407 6.392328 0.000000 2.700532 7.706315 3.480115 0.000000 3.887368 7.728961 2.374557 1.432835 0.000000 2.754858 5.526087 2.386879 2.255044 2.293426 0.000000 3.267188 9.027358 4.785213 1.490345 2.468073 3.673558 0.000000 5.118238 8.955344 3.059531 2.452193 1.495209 3.645336 2.973374 0.000000 4.661158 10.148392 5.189298 2.455168 2.875263 4.662170 1.537394 2.534593 0.000000 5.481847 10.167252 4.470443 2.861451 2.455704 4.679442 2.538216 1.537293 1.534386 0.000000 1.637258 6.467711 3.518760 1.402450 2.310559 1.418802 2.574114 3.623319 3.798119 4.242365 0.000000 3.953486 6.441388 1.201829 2.314396 1.447834 1.451298 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74101 1.22741 0.97697 1.00899 1.06730 0.82709 1.80776 1.79095 1.79921 0.20963 0.21325 0.21175 0.81675 0.59100 0.69466 0.84521 0.30486 0.76618 1.13091 0.86137 1.02378 0.90516 1.12324 1.41919 1.40653 0.31270 0.49229 0.49391 1.13243 0.85923 0.97324 0.83033 1.26410 1.08706 1.06762 0.38070 0.21369 0.36748 1.15935 0.83084 0.83672 0.73623 0.97925 0.85286 1.18993 0.06962 -0.00229 0.39568 1.15945 0.83069 0.84210 0.78777 0.96863 0.84318 1.17935 0.10168 0.02108 0.39825 1.15919 0.83101 0.82017 0.75410 0.97285 0.96155 1.14955 0.17055 0.05484 0.44327 1.17433 0.81424 0.73516 0.63701 0.77683 0.92425 0.92597 0.02140 0.15224 0.18482 1.17434 0.81422 0.73536 0.64177 0.79973 0.92076 0.90609 0.03046 0.15428 0.17847 1.17426 0.81425 0.72341 0.62587 0.88870 0.86667 0.91628 0.13315 0.07266 0.18411 1.17426 0.81425 0.72294 0.62791 0.87903 0.86795 0.92434 0.12632 0.07276 0.19760 1.17443 0.81420 0.78343 0.46614 0.82015 0.93610 0.80518 0.20009 0.06939 0.24102 1.17440 0.81425 0.78785 0.13846 0.84616 0.87618 0.80428 0.11967 0.08727 0.15102 1.17433 0.81414 0.76156 0.30189 0.78224 0.92926 0.88219 -0.12140 -0.05302 0.02374 1.17436 0.81405 0.75553 0.53485 0.92880 0.88295 0.81610 0.05342 0.16180 0.19797 1.17437 0.81404 0.75690 0.52123 0.92878 0.87957 0.81564 0.06025 0.16972 0.18855 1.17431 0.81414 0.74933 0.54012 0.92966 0.88022 0.83957 0.08663 0.17144 0.20535 1.17431 0.81414 0.74966 0.53981 0.92759 0.87989 0.84173 0.07897 0.17425 0.20714 1.17444 0.81399 0.78611 0.27064 0.70262 0.93180 0.89123 0.01904 -0.00988 0.08428 0.50805 0.25791 0.50151 0.24200 0.50967 0.26410 0.50567 0.24381 0.51119 0.26148 0.51056 0.27243 0.51146 0.26207 0.51015 0.27172 0.51144 0.21864 0.50940 0.21018 0.51111 0.22878 0.51110 0.22874 -5.5627 -0.7546 0.5641 5.6419 -95.1526 -121.0675 -109.0743 1.0152 -0.9612 5.1850 13.2789 -12.6360 -0.6429 1.0152 -0.9612 5.1850 -117.0398 -58.0224 12.9982 21.4622 -21.9180 4.0794 16.5245 -20.7655 6.1597 20.3799 -5840.5389 -1481.2268 -275.2537 -0.7155 -23.3346 17.8152 46.8304 -10.2446 23.3645 -1095.1913 -975.7633 -268.9215 34.2385 -6.8643 3.5028 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 0 253.21130319999986 AuxInfo=1/0/N:10,9,16,17,14,15,8,7,18,13,12,11,2,5,4,6,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30S1FO1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s1s4s6;s3s5s6;s6;s13;s13;s14;s15;s2s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.705554 0.000000 5.201531 6.445257 0.000000 2.749844 7.794154 3.516009 0.000000 3.946215 7.767827 2.373860 1.427183 0.000000 2.832889 5.631732 2.431104 2.227050 2.242801 0.000000 3.274251 9.114454 4.813603 1.473403 2.489865 3.640826 0.000000 5.225834 9.034958 3.037408 2.501157 1.473430 3.644963 2.995094 0.000000 4.718055 10.246455 5.183127 2.467878 2.863184 4.637913 1.543214 2.537010 0.000000 5.535473 10.226003 4.452715 2.881279 2.460612 4.648010 2.548286 1.542229 1.548668 0.000000 1.704362 6.582531 3.579269 1.387930 2.303005 1.421151 2.553636 3.659435 3.799896 4.244695 0.000000 4.026207 6.509115 1.255378 2.300364 1.398251 1.439531 3.659067 2.550983 4.234828 3.800242 2.360810 0.000000 3.368288 4.194368 3.007288 3.626673 3.624985 1.437458 5.000866 4.974603 6.064079 6.064438 2.549979 2.522480 0.000000 4.579963 3.701620 3.018336 4.629341 4.302397 2.461807 5.977739 5.565768 6.978445 6.723884 3.716986 3.024277 1.416430 0.000000 3.334759 3.702487 4.237643 4.352021 4.657334 2.474149 5.644998 5.972284 6.768839 7.011593 3.106878 3.707620 1.415796 2.459178 0.000000 5.512175 2.419764 4.250434 5.958615 5.694854 3.754180 7.303274 6.938378 8.348814 8.127261 4.927290 4.392999 2.446816 1.409930 2.838858 0.000000 4.521771 2.419980 5.193982 5.744132 5.969142 3.761821 7.030576 7.271659 8.173513 8.368245 4.481076 4.891769 2.445554 2.837229 1.410048 2.466881 0.000000 5.454350 1.409180 5.166601 6.390163 6.368321 4.222559 7.722901 7.654473 8.840074 8.824284 5.199433 5.132702 2.785189 2.418039 2.419143 1.404918 1.405036 0.000000 3.532181 9.291657 5.104155 2.117109 2.904983 3.969373 1.109741 3.486239 2.196135 2.875502 2.959374 3.994237 5.262970 6.071864 6.026229 7.393846 7.352821 7.919228 0.000000 2.881790 9.233174 5.589430 2.075783 3.367528 4.046532 1.101946 3.946610 2.214464 3.519892 2.729159 4.374647 5.278194 6.404394 5.662569 7.642510 7.027788 7.877108 1.787331 0.000000 5.503799 9.173401 3.353461 2.911499 2.123980 3.959125 3.472261 1.110148 2.852691 2.190542 3.984563 2.957215 5.212801 5.924761 6.034586 7.231394 7.325511 7.815293 4.206820 4.230236 0.000000 6.018896 9.120646 2.766666 3.377418 2.077327 4.059946 3.951306 1.102094 3.511305 2.212618 4.377145 2.727016 5.249096 5.572042 6.386438 6.912117 7.588595 7.782376 4.252962 4.959259 1.791574 0.000000 5.354185 11.197918 6.208218 3.410195 3.881652 5.614105 2.164103 3.501605 1.104410 2.194747 4.669131 5.262303 7.029938 7.931584 7.714021 9.302120 9.115619 9.795190 2.469077 2.586770 3.851479 4.369235 0.000000 4.905747 10.350174 5.409155 2.792220 3.231885 4.853189 2.179366 2.797433 1.107086 2.187170 4.030581 4.493886 6.232160 7.261385 6.777513 8.587930 8.182390 8.958727 3.100958 2.490726 2.662940 3.844418 1.782564 0.000000 6.556380 11.150126 5.157812 3.901322 3.408159 5.623078 3.510432 2.167771 2.195287 1.104439 5.271238 4.671121 7.020995 7.655942 7.950371 9.048682 9.301393 9.756496 3.872158 4.374192 2.469587 2.588435 2.544647 2.521140 0.000000 5.741727 10.357131 4.640215 3.241574 2.777101 4.870632 2.810058 2.178803 2.188540 1.106856 4.503520 4.030002 6.248585 6.752332 7.312228 8.159859 8.629866 8.967889 2.691260 3.857237 3.097923 2.492597 2.524156 3.101970 1.784295 0.000000 5.047281 4.587608 2.540027 4.606366 4.017925 2.684027 5.891148 5.170550 6.777350 6.312839 3.958342 2.772655 2.179773 1.092219 3.447438 2.172221 3.929362 3.412514 5.875522 6.483975 5.666966 5.001631 7.703908 7.171361 7.213740 6.220798 0.000000 2.818961 4.589669 4.707560 4.096726 4.666307 2.702309 5.272188 5.922402 6.388193 6.844077 2.874061 3.980931 2.177797 3.446616 1.091989 3.930808 2.174090 3.414373 5.781627 5.111462 5.876223 6.503800 7.298657 6.279346 7.758599 7.251390 4.346772 0.000000 6.497682 2.646210 4.751848 6.811685 6.411031 4.646673 8.135051 7.584781 9.139094 8.786675 5.861951 5.090565 3.447106 2.188012 3.931908 1.093290 3.449129 2.171554 8.144973 8.549752 7.934976 7.420940 10.079890 9.437027 9.682585 8.735856 2.524207 5.023889 0.000000 4.973830 2.646146 6.185500 6.479825 6.836210 4.657805 7.701036 8.115947 8.856400 9.176309 5.194240 5.836447 3.445725 3.930325 2.187623 3.448996 1.093328 2.171460 8.079146 7.565647 8.086367 8.504876 9.775880 8.781129 10.095532 9.497185 5.022471 2.526391 4.337749 0.000000 0.8778126 0.2100207 0.1754627 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 8191 LenP2D= 26715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.16D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1200.47507120097 -1200.25414144761 0.220929753362 -1200.67105581652 -0.416914368915 -1200.72641162589 -0.055355809363 -1200.76893194149 -0.042520315603 -1200.77623343095 -0.007301489464 -1200.77685135314 -0.000617922184 -1200.77691417248 -0.000062819341 -1200.77692762618 -0.000013453705 -1200.77683539667 0.000092229517 -1200.77683366557 0.000001731092 -1200.77683601188 -0.000002346311 -1200.77683592658 0.000000085303 -1200.77683604520 -0.000000118621 -1200.77683604851 -0.000000003305 -1200.77683604865 -0.000000000143 -1200.77683604866 -0.000000000009 -1200.77683604867 -0.000000000014 -1200.77683605 18 1.196496648665e+03 -5.665298052149e+03 1.845880359062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18854690e+00 -2.96867890e-01 2.21922673e-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 16 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010035151 0.043775418 -0.009155107 0.058887716 0.000357547 0.001207783 0.021304244 -0.069203996 0.011825495 0.001409265 0.007161014 -0.013233222 0.010097886 -0.010418307 0.018031976 -0.012445841 -0.004675486 0.001698890 0.005241730 0.009758211 0.003820305 0.002714271 -0.012278313 -0.006606889 -0.006139439 0.006007407 0.003049138 -0.006249727 -0.007088670 -0.002350665 -0.013232683 -0.028666316 0.015616398 -0.026137101 0.070611384 -0.022370831 -0.017386807 -0.003709090 -0.001616323 -0.007527978 -0.003668776 -0.003325538 -0.006223880 0.004628747 0.004870348 0.002063896 -0.003616920 -0.002019814 0.001015938 0.003560172 0.002389344 -0.037809615 -0.000551792 -0.001222892 0.002416645 -0.001791881 0.002968676 0.002127904 -0.009321788 -0.001728991 0.002237971 0.002661712 -0.002152069 0.000265208 0.007605798 0.001427421 0.001709450 -0.000385145 -0.000988971 0.002224443 -0.000552971 -0.001128530 0.001632358 0.000243365 0.000806172 0.002349185 0.000488307 0.001148149 -0.000537937 0.000815728 0.000166465 -0.000670463 -0.001516762 -0.001438850 0.003363002 -0.000441102 -0.000229058 0.003265207 0.000212504 0.000541190 0.070611384 0.015641230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1200.79277861606 -1200.79279541092 -0.000016794862 -1200.79279365972 0.000001751202 -1200.79279580779 -0.000002148076 -1200.79279584735 -0.000000039557 -1200.79279586754 -0.000000020194 -1200.79279586845 -0.000000000905 -1200.79279586858 -0.000000000133 -1200.79279586858 0.000000000000 -1200.79279587 9 1.196003573797e+03 -5.647227763308e+03 1.837050031723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74104 1.22736 0.97755 1.00884 1.07184 0.83503 1.80759 1.78867 1.79961 0.20993 0.21363 0.21193 0.81037 0.56116 0.69600 0.87657 0.33004 0.78774 1.13099 0.86133 1.02577 0.91686 1.09381 1.41725 1.40536 0.34589 0.50209 0.50560 1.13252 0.85917 0.97488 0.85533 1.25974 1.04069 1.07998 0.40442 0.23577 0.39226 1.15927 0.83093 0.83297 0.71379 0.99730 0.85577 1.19170 0.04512 0.00592 0.38723 1.15925 0.83092 0.82977 0.72964 0.99235 0.85621 1.20162 0.08626 0.03096 0.40661 1.15918 0.83102 0.82059 0.75171 0.97945 0.95839 1.15188 0.16885 0.04448 0.44138 1.17431 0.81425 0.73660 0.63138 0.77812 0.92963 0.93427 0.02552 0.14599 0.18430 1.17431 0.81426 0.73612 0.63572 0.79490 0.91761 0.92869 0.03407 0.14144 0.17775 1.17427 0.81426 0.72267 0.63570 0.88726 0.86138 0.91968 0.13597 0.07021 0.18281 1.17427 0.81426 0.72267 0.63573 0.88106 0.86481 0.92197 0.12446 0.07699 0.18904 1.17448 0.81424 0.77612 0.50086 0.80602 0.91972 0.80123 0.18562 0.06501 0.23284 1.17439 0.81433 0.78582 0.12544 0.83962 0.87000 0.81373 0.12171 0.08140 0.15570 1.17433 0.81416 0.76172 0.30426 0.78474 0.92948 0.87359 -0.11558 -0.06711 0.04372 1.17437 0.81406 0.75573 0.54239 0.92152 0.88565 0.80916 0.05461 0.15640 0.20226 1.17438 0.81406 0.75666 0.53443 0.91982 0.88556 0.80826 0.05509 0.16941 0.19601 1.17434 0.81415 0.75002 0.54837 0.92100 0.88248 0.83088 0.07741 0.16173 0.20582 1.17434 0.81415 0.75040 0.54723 0.92166 0.88057 0.83186 0.07573 0.15967 0.20638 1.17454 0.81399 0.78277 0.32472 0.67402 0.92800 0.87998 0.01463 -0.01757 0.09913 0.50982 0.25282 0.50648 0.22937 0.51079 0.25745 0.50896 0.23114 0.51164 0.25811 0.51124 0.27110 0.51173 0.25946 0.51117 0.27024 0.51094 0.21734 0.50962 0.20956 0.50919 0.23257 0.50919 0.23240 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 S F O N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.045101 -0.204937 -0.234775 -0.020004 -0.123592 -0.306934 -0.354374 -0.354859 -0.404189 -0.405264 -0.276139 0.217855 0.496690 -0.316163 -0.313678 -0.366178 -0.361988 0.325769 0.237353 0.264152 0.231757 0.259898 0.230247 0.217656 0.228807 0.218593 0.271721 0.280819 0.258238 0.258417 0.00000 -2.71624062e+00 -3.20774298e-01 1.27074268e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9040 -0.8153 0.3230 6.9595 -95.8681 -122.3127 -109.6870 1.9233 -0.5454 6.3577 13.4212 -13.0235 -0.3977 1.9233 -0.5454 6.3577 -149.8144 -66.0353 10.8503 21.8266 -23.7776 4.3813 14.3891 -23.1911 3.7899 19.2284 -5953.4294 -1553.8977 -270.3131 28.0117 -5.7953 31.6281 67.3791 -1.5102 38.9109 -1100.3546 -980.0738 -281.9708 42.3551 -4.2101 7.8830 0 -1200.7927959 9.791E-9 9.051E-5 9.9783459,-9.6826287,-0.2957171,1.4299034,-0.4055073,4.7267977 C01 [X(C12H12F1N3O1S1)] -2.7162406 -0.3207743 0.1270743 @ 0.000019627 0.000170990 -0.000042177 0.000084107 0.000002719 -0.000002474 0.000169806 -0.000364040 0.000065885 -0.000046181 0.000083093 0.000167055 0.000134025 -0.000117937 0.000008460 0.000124080 0.000122075 -0.000034943 -0.000059418 0.000026834 -0.000103530 -0.000013416 -0.000019399 0.000004452 -0.000036590 0.000018896 0.000026393 -0.000081310 -0.000033457 -0.000037262 0.000058324 -0.000318706 0.000052733 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AuxInfo=1/0/N:10,9,16,17,14,15,8,7,18,13,12,11,2,5,4,6,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30S1FO1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s1s4s6;s3s5s6;s6;s13;s13;s14;s15;s2s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000187934 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H12FN3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.21130319999986 0 1 AuxInfo=1/0/N:10,9,16,17,14,15,8,7,18,13,12,11,2,5,4,6,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30S1FO1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s1s4s6;s3s5s6;s6;s13;s13;s14;s15;s2s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10055.inp" -scrdir="/scratch/" chk=000187934-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 000187934 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 32 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000403 0.000092 0.018525 0.006591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.987624e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1413.3814070205 212 492 212 69 69 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 30 30 30 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 0 253.21130319999986 AuxInfo=1/0/N:10,9,16,17,14,15,8,7,18,13,12,11,2,5,4,6,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30S1FO1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s1s4s6;s3s5s6;s6;s13;s13;s14;s15;s2s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.705554 0.000000 5.201531 6.445256 0.000000 2.749844 7.794153 3.516009 0.000000 3.946215 7.767826 2.373860 1.427183 0.000000 2.832888 5.631732 2.431104 2.227049 2.242800 0.000000 3.274251 9.114453 4.813603 1.473403 2.489864 3.640825 0.000000 5.225835 9.034958 3.037408 2.501158 1.473431 3.644963 2.995095 0.000000 4.718054 10.246455 5.183126 2.467878 2.863183 4.637913 1.543214 2.537009 0.000000 5.535473 10.226003 4.452715 2.881280 2.460612 4.648010 2.548286 1.542228 1.548668 0.000000 1.704361 6.582531 3.579269 1.387929 2.303005 1.421150 2.553636 3.659435 3.799896 4.244695 0.000000 4.026206 6.509114 1.255378 2.300364 1.398251 1.439530 3.659067 2.550984 4.234827 3.800242 2.360810 0.000000 3.368288 4.194368 3.007287 3.626673 3.624985 1.437458 5.000865 4.974603 6.064078 6.064437 2.549979 2.522480 0.000000 4.579963 3.701619 3.018336 4.629341 4.302398 2.461808 5.977739 5.565769 6.978445 6.723884 3.716986 3.024277 1.416430 0.000000 3.334759 3.702486 4.237643 4.352021 4.657334 2.474150 5.644999 5.972285 6.768839 7.011593 3.106878 3.707621 1.415797 2.459178 0.000000 5.512175 2.419764 4.250433 5.958614 5.694854 3.754180 7.303273 6.938378 8.348814 8.127260 4.927290 4.392999 2.446816 1.409929 2.838858 0.000000 4.521771 2.419980 5.193981 5.744131 5.969142 3.761821 7.030575 7.271659 8.173512 8.368245 4.481076 4.891770 2.445555 2.837229 1.410048 2.466881 0.000000 5.454351 1.409179 5.166600 6.390163 6.368322 4.222560 7.722901 7.654474 8.840074 8.824284 5.199433 5.132702 2.785190 2.418038 2.419143 1.404919 1.405036 0.000000 3.532181 9.291657 5.104155 2.117110 2.904982 3.969372 1.109741 3.486239 2.196135 2.875501 2.959374 3.994237 5.262969 6.071865 6.026229 7.393846 7.352821 7.919229 0.000000 2.881789 9.233173 5.589430 2.075783 3.367527 4.046531 1.101946 3.946610 2.214464 3.519893 2.729159 4.374646 5.278194 6.404394 5.662569 7.642510 7.027787 7.877108 1.787331 0.000000 5.503799 9.173400 3.353461 2.911499 2.123980 3.959125 3.472261 1.110149 2.852690 2.190542 3.984563 2.957215 5.212801 5.924761 6.034587 7.231394 7.325511 7.815293 4.206819 4.230235 0.000000 6.018895 9.120645 2.766666 3.377419 2.077327 4.059945 3.951306 1.102093 3.511304 2.212618 4.377145 2.727016 5.249095 5.572042 6.386439 6.912116 7.588595 7.782376 4.252962 4.959259 1.791574 0.000000 5.354185 11.197917 6.208218 3.410196 3.881652 5.614105 2.164103 3.501605 1.104410 2.194747 4.669131 5.262302 7.029937 7.931585 7.714022 9.302120 9.115619 9.795191 2.469076 2.586771 3.851479 4.369235 0.000000 4.905747 10.350174 5.409155 2.792220 3.231885 4.853189 2.179366 2.797433 1.107086 2.187170 4.030581 4.493886 6.232160 7.261386 6.777514 8.587930 8.182391 8.958728 3.100957 2.490726 2.662940 3.844418 1.782564 0.000000 6.556380 11.150125 5.157812 3.901322 3.408159 5.623077 3.510432 2.167770 2.195286 1.104439 5.271238 4.671121 7.020994 7.655942 7.950371 9.048682 9.301393 9.756496 3.872158 4.374191 2.469586 2.588435 2.544647 2.521139 0.000000 5.741727 10.357131 4.640215 3.241575 2.777101 4.870632 2.810058 2.178802 2.188540 1.106855 4.503520 4.030002 6.248584 6.752332 7.312228 8.159859 8.629866 8.967889 2.691260 3.857237 3.097923 2.492597 2.524156 3.101970 1.784295 0.000000 5.047281 4.587607 2.540027 4.606366 4.017925 2.684027 5.891148 5.170551 6.777350 6.312839 3.958342 2.772655 2.179773 1.092219 3.447438 2.172220 3.929362 3.412515 5.875523 6.483975 5.666966 5.001630 7.703909 7.171361 7.213740 6.220798 0.000000 2.818961 4.589669 4.707560 4.096725 4.666307 2.702309 5.272187 5.922403 6.388192 6.844077 2.874061 3.980931 2.177798 3.446616 1.091990 3.930809 2.174090 3.414374 5.781627 5.111461 5.876223 6.503799 7.298657 6.279345 7.758599 7.251390 4.346772 0.000000 6.497681 2.646209 4.751848 6.811685 6.411031 4.646673 8.135051 7.584781 9.139094 8.786675 5.861951 5.090565 3.447106 2.188012 3.931908 1.093290 3.449129 2.171554 8.144973 8.549751 7.934976 7.420939 10.079890 9.437027 9.682585 8.735857 2.524207 5.023889 0.000000 4.973831 2.646146 6.185500 6.479825 6.836210 4.657806 7.701036 8.115947 8.856401 9.176309 5.194241 5.836447 3.445726 3.930325 2.187623 3.448997 1.093328 2.171460 8.079147 7.565647 8.086368 8.504876 9.775881 8.781130 10.095532 9.497185 5.022471 2.526391 4.337749 0.000000 C12H12FN3OS 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 0 253.21130319999986 AuxInfo=1/0/N:10,9,16,17,14,15,8,7,18,13,12,11,2,5,4,6,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30S1FO1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s1s4s6;s3s5s6;s6;s13;s13;s14;s15;s2s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8778127 0.2100207 0.1754627 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= 9316 NPrTT= 47384 LenC2= 8191 LenP2D= 26715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.16D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1200.48182612594 -1200.07662769092 0.405198435019 -1200.57520950059 -0.498581809675 -1200.77656808461 -0.201358584016 -1200.78488071189 -0.008312627277 -1200.79204876424 -0.007168052357 -1200.79262744055 -0.000578676304 -1200.79277446907 -0.000147028523 -1200.79280915314 -0.000034684068 -1200.79281178813 -0.000002634989 -1200.79280973691 0.000002051220 -1200.79280938650 0.000000350411 -1200.79280999264 -0.000000606145 -1200.79281013738 -0.000000144733 -1200.79281020411 -0.000000066737 -1200.79281020619 -0.000000002073 -1200.79281020628 -0.000000000090 -1200.79281020633 -0.000000000055 -1200.79281021 18 1.196003502155e+03 -5.647227818813e+03 1.837050099431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735081. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.06D-14 1.08D-09 XBig12= 4.22D+02 1.08D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.06D-14 1.08D-09 XBig12= 1.66D+02 2.97D+00. 90 vectors produced by pass 2 Test12= 1.06D-14 1.08D-09 XBig12= 1.02D+00 9.59D-02. 90 vectors produced by pass 3 Test12= 1.06D-14 1.08D-09 XBig12= 6.17D-04 2.61D-03. 74 vectors produced by pass 4 Test12= 1.06D-14 1.08D-09 XBig12= 1.10D-07 3.55D-05. 13 vectors produced by pass 5 Test12= 1.06D-14 1.08D-09 XBig12= 1.13D-11 3.44D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.08D-09 XBig12= 2.99D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.767 2.877 174.696 0.425 8.721 97.848 393.294 14.302 388.627 0.070 27.338 174.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1966.100S 2017-10-26T09:18:22.000+02:00 -88.04256 -24.27238 -18.75974 -14.09874 -14.09343 -14.08052 -10.04959 -10.02289 -9.99236 -9.96939 -9.96558 -9.96522 -9.93291 -9.93225 -9.92373 -9.92325 -9.92170 -9.92146 -7.64442 -5.66871 -5.65991 -5.65536 -1.10060 -1.02931 -0.96141 -0.89726 -0.82904 -0.79772 -0.76802 -0.71484 -0.69970 -0.69619 -0.65511 -0.64219 -0.60204 -0.58761 -0.56969 -0.55368 -0.53801 -0.50329 -0.48025 -0.47732 -0.46552 -0.46214 -0.43982 -0.42991 -0.42142 -0.41677 -0.40651 -0.39418 -0.39125 -0.38502 -0.37740 -0.36763 -0.35136 -0.34894 -0.34453 -0.33737 -0.33074 -0.32706 -0.31990 -0.30713 -0.29182 -0.25059 -0.24416 -0.23812 -0.21281 -0.19142 -0.18867 -0.06540 -0.05133 -0.04873 -0.01086 0.03101 0.04892 0.05783 0.06359 0.07611 0.07808 0.08341 0.09213 0.09960 0.10685 0.11019 0.12634 0.12837 0.13974 0.14516 0.14712 0.15556 0.15905 0.16292 0.16824 0.17338 0.17613 0.19059 0.20298 0.20791 0.21829 0.22285 0.22705 0.23647 0.24977 0.25576 0.25964 0.27008 0.27789 0.29425 0.29552 0.29840 0.31273 0.32239 0.32860 0.33142 0.33977 0.34519 0.35839 0.36446 0.36840 0.37294 0.38313 0.38856 0.39340 0.39945 0.40014 0.41299 0.41494 0.42982 0.43328 0.44779 0.46575 0.46838 0.47414 0.48865 0.51102 0.51728 0.53161 0.53519 0.56887 0.57646 0.59857 0.60462 0.61945 0.63846 0.63884 0.65941 0.67410 0.69371 0.70447 0.72169 0.77063 0.78112 0.80378 0.81093 0.82367 0.82872 0.87473 0.88938 0.89684 0.89832 0.91418 0.92087 0.93911 0.94750 0.95372 0.95881 0.97777 0.98100 1.00323 1.01190 1.03100 1.06396 1.08756 1.09939 1.11059 1.12979 1.15718 1.16188 1.17571 1.18926 1.20577 1.23693 1.33101 1.34742 1.39658 1.44154 1.46261 1.49138 1.67330 1.93839 5.14520 5.20144 5.20953 7.43599 22.26421 22.39772 22.40506 22.47223 22.49106 22.53071 22.55709 22.59426 22.60262 22.62940 22.67315 22.75471 31.42362 31.48363 31.49846 41.53957 52.99295 191.68081 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 S F O N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.045170 -0.204940 -0.234757 -0.020045 -0.123574 -0.306932 -0.354419 -0.354881 -0.404148 -0.405235 -0.276184 0.217840 0.496604 -0.316099 -0.313607 -0.366176 -0.361998 0.325765 0.237366 0.264164 0.231760 0.259901 0.230241 0.217648 0.228802 0.218589 0.271702 0.280793 0.258236 0.258414 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 S F O N N N C C C C C C C C C C C C 0.045170 -0.204940 -0.234757 -0.020045 -0.123574 -0.306932 0.147111 0.136779 0.043741 0.042156 -0.276184 0.217840 0.496604 -0.044397 -0.032814 -0.107940 -0.103584 0.325765 0.00000 -2.71554864e+00 -3.32551937e-01 1.10131828e-01 2.38767449e+02 2.87655693e+00 1.74695682e+02 4.25324707e-01 8.72086748e+00 9.78475872e+01 -13.3000 -6.9233 -1.6026 0.0009 0.0012 0.0013 35.7400 51.0571 67.2042 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.7356 51.0532 67.1996 87.1900 107.3579 144.5961 185.2793 197.0926 228.6675 245.8678 275.7998 290.1326 325.4166 344.2607 375.1464 413.0490 425.0220 432.0927 464.5764 494.5835 513.0779 572.3912 593.3777 599.7434 626.0163 669.5271 704.1544 717.5368 758.2298 801.7362 811.0482 824.5959 825.8408 856.7845 868.9368 912.3001 935.4172 946.7260 965.3038 979.3671 1004.9977 1045.3444 1081.4255 1087.4950 1113.2055 1119.0849 1146.4737 1158.4731 1171.5028 1202.0477 1221.3631 1251.7089 1257.0446 1283.0585 1298.8249 1321.7119 1336.1042 1345.8256 1350.8527 1355.9247 1362.0605 1380.3085 1399.7057 1418.1354 1460.7646 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