Gaussian 09 GINC-KIMIK2063 CBGUSER 000258855 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 156.09779999999995 0 1 AuxInfo=1/0/N:12,11,10,8,9,6,7,5,4,3,2,1/rA:32OONNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s3;s1;s4s8;s9;s11;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7442.inp" -scrdir="/scratch/" chk=000258855.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258855 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 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 7 9 5 27 6 8 18 10 31 32 6 7 13 14 15 16 17 10 19 20 11 21 22 23 24 12 25 26 28 29 30 1.4475 1.4508 1.4412 0.9858 1.492 1.4949 1.0272 1.4912 1.0149 1.015 1.5405 1.5363 1.1136 1.1128 1.1131 1.1023 1.1045 1.5433 1.1103 1.1144 1.5298 1.1029 1.1028 1.1143 1.1104 1.5236 1.1092 1.1087 1.0964 1.0969 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 6 6 8 10 10 31 2 2 2 6 6 7 3 3 3 5 5 14 1 1 1 5 5 16 3 3 3 10 10 19 1 1 1 11 11 21 4 4 4 8 8 23 9 9 9 12 12 25 11 11 11 28 28 29 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 27 8 18 18 31 32 32 6 7 13 7 13 13 5 14 15 14 15 15 5 16 17 16 17 17 10 19 20 19 20 20 11 21 22 21 22 22 8 23 24 23 24 24 12 25 26 25 26 26 28 29 30 29 30 30 113.5956 109.1171 111.679 109.3573 109.5866 110.8515 110.4467 107.1894 103.5508 110.0829 107.4334 112.2792 112.6842 110.4727 108.5787 109.6499 114.3692 109.7187 108.6906 105.7563 102.7693 109.6495 109.998 112.3326 111.6343 110.214 108.2403 113.4477 109.0995 110.6361 108.9642 106.3642 103.4011 109.0114 109.0507 112.5564 112.6234 109.919 108.1355 108.81 113.5711 109.0863 110.6152 106.5355 111.2059 109.3283 109.4507 110.7274 110.6993 105.2513 111.8298 110.9209 111.8414 107.2019 107.5908 107.2082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 7 27 27 27 8 8 8 18 18 18 6 6 6 18 18 18 31 31 31 32 32 32 2 2 2 7 7 7 13 13 13 2 2 2 6 6 6 13 13 13 3 3 3 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 9 9 9 25 25 25 26 26 26 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 9 9 9 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 16 17 11 21 22 6 7 13 5 14 15 5 14 15 10 19 20 10 19 20 8 23 24 8 23 24 3 14 15 3 14 15 3 14 15 1 16 17 1 16 17 1 16 17 4 23 24 4 23 24 4 23 24 12 25 26 12 25 26 12 25 26 28 29 30 28 29 30 28 29 30 177.6462 58.0008 -63.3568 179.4107 59.4656 -60.5479 166.2767 46.0554 -74.2855 171.4536 51.5871 -66.9861 -67.0785 173.055 54.4818 -173.4909 63.3191 -55.0519 65.1741 -58.016 -176.387 73.9258 -167.7106 -49.244 -167.4206 -49.057 69.4096 171.0155 -69.1608 46.0388 -70.2694 49.5542 164.7539 55.2458 175.0694 -69.7309 -67.3847 50.3805 174.7677 177.8188 -64.4159 59.9713 51.1047 168.8699 -66.7429 178.5482 60.3609 -56.5068 -56.576 -174.7632 68.3691 60.0232 -58.164 -175.0317 -179.6161 -57.042 57.7613 -62.1273 60.4468 175.2501 62.8158 -174.61 -59.8067 60.4033 -179.9795 -60.3467 -61.36 58.2572 177.8901 -177.697 -58.0799 61.553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 5565 LenP2D= 18071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.11D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00232 0.00269 0.00370 0.00389 0.00453 0.00461 0.00470 0.00968 0.01028 0.01206 0.01773 0.01989 0.03640 0.04135 0.04192 0.04206 0.04433 0.04895 0.05010 0.05231 0.05408 0.05441 0.05496 0.05529 0.05580 0.05750 0.05960 0.06170 0.07478 0.08254 0.08820 0.08911 0.09006 0.10863 0.11175 0.11566 0.12127 0.12464 0.12618 0.12674 0.13456 0.13607 0.15794 0.15811 0.16000 0.16008 0.16065 0.16347 0.17568 0.19631 0.21537 0.21885 0.22024 0.22049 0.22639 0.23049 0.23433 0.26635 0.28052 0.28733 0.29041 0.29718 0.30214 0.31697 0.31976 0.32154 0.32186 0.32288 0.32383 0.32419 0.32589 0.32704 0.32767 0.32977 0.33231 0.33344 0.33368 0.33482 0.33591 0.34063 0.34090 0.34149 0.38182 0.39064 0.41465 0.43197 0.45172 0.45646 0.50724 RFO step: Lambda=-2.60346886D-08. 1 2 0.00053222 0.00000034 0.00000047 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.78640 2.77492 2.77724 1.87898 2.79760 2.79420 1.94882 2.78441 1.93532 1.93285 2.90217 2.89568 2.10605 2.09144 2.10896 2.10196 2.09393 2.91229 2.11985 2.08840 2.89521 2.10371 2.10470 2.08773 2.11823 2.91872 2.09039 2.09112 2.09070 2.08722 2.09072 1.97621 1.84866 1.99964 1.93739 1.93541 1.99820 2.00771 1.96247 1.86159 1.91715 1.91152 1.97282 1.91679 1.88367 1.93341 1.89432 1.98736 1.90293 1.88020 1.86306 1.83849 1.91640 1.94207 1.92296 1.93388 1.90922 1.93222 1.96916 1.90106 1.90186 1.89566 1.86132 1.88614 1.91300 1.91733 1.93080 1.93355 1.88318 1.92431 1.89846 1.98907 1.89250 1.89490 1.86155 1.95440 1.89554 1.89871 1.92493 1.92311 1.86463 1.94284 1.93487 1.94324 1.87954 1.88107 1.87949 3.06042 0.99022 -1.12607 -3.13430 1.04341 -1.02291 2.90438 0.76051 -1.30542 3.00847 0.91981 -1.15239 -1.06596 3.12856 1.05636 -3.11189 1.03465 -1.02865 0.96152 -1.17512 3.04477 1.11675 -3.09339 -1.01915 -2.85376 -0.78071 1.29353 3.01937 -1.18032 0.83522 -1.15517 0.92832 2.94386 0.94942 3.03292 -1.23473 -0.99867 1.06713 -3.10076 -3.07544 -1.00964 1.10565 1.08439 -3.13300 -1.01770 -3.09419 1.11231 -0.90380 -0.91876 -2.99545 1.27163 1.10250 -0.97418 -2.99029 -3.12766 -0.99771 1.02571 -1.03333 1.09661 3.12004 1.05426 -3.09898 -1.07556 1.05532 -3.13607 -1.04406 -1.05772 1.03408 3.12609 -3.11206 -1.02026 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0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00015 -0.00009 -0.00011 0.00007 0.00006 0.00007 0.00014 0.00018 0.00014 -0.00005 -0.00001 -0.00009 -0.00030 -0.00026 -0.00034 0.00032 0.00028 0.00026 0.00058 0.00053 0.00052 0.00097 0.00093 0.00090 0.00094 0.00090 0.00087 -0.00005 -0.00006 0.00000 0.00001 0.00000 0.00006 -0.00006 -0.00008 -0.00001 0.00030 0.00025 0.00022 0.00027 0.00022 0.00020 0.00035 0.00030 0.00027 -0.00020 -0.00018 -0.00018 -0.00019 -0.00016 -0.00016 -0.00010 -0.00007 -0.00007 0.00006 0.00008 0.00003 0.00005 0.00007 0.00001 0.00008 0.00010 0.00005 0.00011 0.00011 0.00011 0.00013 0.00013 0.00013 0.00011 0.00011 0.00011 -0.00002 -0.00002 0.00000 0.00004 0.00005 0.00008 0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00005 0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00011 -0.00005 -0.00001 -0.00003 0.00001 0.00020 0.00008 0.00013 0.00004 -0.00009 0.00003 0.00008 -0.00004 -0.00002 -0.00003 -0.00008 -0.00003 0.00010 -0.00001 0.00005 -0.00008 0.00007 0.00001 0.00007 -0.00006 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00005 0.00016 -0.00001 -0.00006 0.00002 -0.00008 -0.00003 -0.00008 0.00004 0.00003 -0.00003 -0.00003 0.00008 -0.00001 -0.00005 -0.00001 0.00004 0.00000 0.00003 -0.00015 -0.00023 -0.00027 0.00020 0.00016 0.00022 -0.00016 -0.00024 -0.00018 0.00016 0.00010 0.00011 0.00014 0.00008 0.00009 -0.00051 -0.00046 -0.00049 -0.00047 -0.00042 -0.00045 0.00087 0.00098 0.00089 0.00136 0.00147 0.00138 -0.00007 -0.00012 -0.00002 -0.00011 -0.00016 -0.00005 -0.00010 -0.00015 -0.00005 0.00001 0.00009 0.00008 -0.00003 0.00005 0.00003 -0.00002 0.00006 0.00004 0.00025 0.00016 0.00023 0.00021 0.00012 0.00019 0.00021 0.00012 0.00019 0.00007 0.00000 0.00014 0.00009 0.00002 0.00016 0.00008 0.00001 0.00014 0.00016 0.00017 0.00018 0.00019 0.00020 0.00020 0.00013 0.00014 0.00014 -0.00007 0.00001 -0.00004 0.00004 0.00011 0.00017 0.00004 -0.00001 -0.00005 -0.00004 0.00001 -0.00002 0.00005 -0.00002 -0.00004 0.00003 0.00000 0.00001 -0.00007 -0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00005 -0.00005 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00017 -0.00006 -0.00012 -0.00011 -0.00006 0.00023 0.00003 0.00012 0.00005 -0.00002 0.00004 0.00001 -0.00005 -0.00003 -0.00008 -0.00006 -0.00004 0.00008 0.00000 0.00010 -0.00005 0.00004 0.00007 0.00002 -0.00007 -0.00001 -0.00007 -0.00001 -0.00003 0.00004 0.00002 0.00006 -0.00005 0.00000 -0.00002 0.00006 0.00006 -0.00005 0.00018 -0.00002 -0.00007 -0.00002 -0.00003 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00007 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00002 -0.00030 -0.00032 -0.00038 0.00027 0.00022 0.00030 -0.00002 -0.00005 -0.00003 0.00011 0.00009 0.00002 -0.00016 -0.00018 -0.00025 -0.00019 -0.00019 -0.00023 0.00011 0.00011 0.00007 0.00184 0.00190 0.00179 0.00230 0.00237 0.00225 -0.00012 -0.00018 -0.00002 -0.00010 -0.00016 0.00000 -0.00016 -0.00023 -0.00006 0.00031 0.00033 0.00029 0.00025 0.00027 0.00023 0.00033 0.00035 0.00031 0.00005 -0.00001 0.00006 0.00002 -0.00004 0.00003 0.00012 0.00006 0.00013 0.00013 0.00009 0.00016 0.00014 0.00009 0.00017 0.00016 0.00011 0.00019 0.00027 0.00028 0.00029 0.00032 0.00033 0.00033 0.00024 0.00025 0.00025 2.78633 2.77492 2.77720 1.87902 2.79771 2.79437 1.94886 2.78440 1.93527 1.93281 2.90218 2.89566 2.10609 2.09142 2.10893 2.10199 2.09392 2.91230 2.11978 2.08838 2.89519 2.10374 2.10473 2.08773 2.11819 2.91866 2.09039 2.09112 2.09071 2.08721 2.09073 1.97604 1.84861 1.99952 1.93728 1.93535 1.99844 2.00774 1.96259 1.86164 1.91713 1.91156 1.97283 1.91674 1.88364 1.93333 1.89426 1.98731 1.90301 1.88021 1.86316 1.83844 1.91644 1.94214 1.92298 1.93382 1.90921 1.93215 1.96916 1.90103 1.90190 1.89568 1.86138 1.88609 1.91300 1.91731 1.93086 1.93361 1.88313 1.92449 1.89843 1.98900 1.89249 1.89487 1.86151 1.95437 1.89553 1.89871 1.92492 1.92310 1.86470 1.94285 1.93483 1.94324 1.87957 1.88104 1.87951 3.06011 0.98991 -1.12645 -3.13403 1.04364 -1.02261 2.90436 0.76045 -1.30545 3.00858 0.91989 -1.15237 -1.06613 3.12838 1.05611 -3.11208 1.03447 -1.02887 0.96162 -1.17501 3.04483 1.11859 -3.09148 -1.01736 -2.85145 -0.77834 1.29579 3.01925 -1.18050 0.83520 -1.15527 0.92816 2.94387 0.94926 3.03269 -1.23479 -0.99836 1.06747 -3.10047 -3.07520 -1.00937 1.10588 1.08472 -3.13264 -1.01739 -3.09414 1.11230 -0.90374 -0.91874 -2.99549 1.27166 1.10262 -0.97413 -2.99017 -3.12752 -0.99763 1.02587 -1.03319 1.09671 3.12021 1.05441 -3.09887 -1.07537 1.05558 -3.13578 -1.04377 -1.05741 1.03441 3.12642 -3.11183 -1.02001 1.07200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.002982 0.000532 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.138070e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 7 9 5 27 6 8 18 10 31 32 6 7 13 14 15 16 17 10 19 20 11 21 22 23 24 12 25 26 28 29 30 1.4745 1.4684 1.4697 0.9943 1.4804 1.4786 1.0313 1.4734 1.0241 1.0228 1.5358 1.5323 1.1145 1.1067 1.116 1.1123 1.1081 1.5411 1.1218 1.1051 1.5321 1.1132 1.1138 1.1048 1.1209 1.5445 1.1062 1.1066 1.1064 1.1045 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 6 6 8 10 10 31 2 2 2 6 6 7 3 3 3 5 5 14 1 1 1 5 5 16 3 3 3 10 10 19 1 1 1 11 11 21 4 4 4 8 8 23 9 9 9 12 12 25 11 11 11 28 28 29 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 27 8 18 18 31 32 32 6 7 13 7 13 13 5 14 15 14 15 15 5 16 17 16 17 17 10 19 20 19 20 20 11 21 22 21 22 22 8 23 24 23 24 24 12 25 26 25 26 26 28 29 30 29 30 30 113.2285 105.9206 114.5711 111.0042 110.891 114.4886 115.0334 112.4411 106.661 109.8446 109.5223 113.034 109.8242 107.9265 110.7763 108.5365 113.8672 109.0297 107.7276 106.7454 105.3375 109.8018 111.2727 110.1773 110.8034 109.3901 110.708 112.8248 108.9227 108.9688 108.6134 106.6459 108.0679 109.6069 109.855 110.6265 110.784 107.898 110.2548 108.7737 113.9653 108.4325 108.5696 106.6591 111.9789 108.6067 108.7883 110.2906 110.1859 106.8353 111.3164 110.8599 111.3393 107.6898 107.7771 107.6871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 7 27 27 27 8 8 8 18 18 18 6 6 6 18 18 18 31 31 31 32 32 32 2 2 2 7 7 7 13 13 13 2 2 2 6 6 6 13 13 13 3 3 3 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 9 9 9 25 25 25 26 26 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 7 7 7 9 9 9 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 16 17 11 21 22 6 7 13 5 14 15 5 14 15 10 19 20 10 19 20 8 23 24 8 23 24 3 14 15 3 14 15 3 14 15 1 16 17 1 16 17 1 16 17 4 23 24 4 23 24 4 23 24 12 25 26 12 25 26 12 25 26 28 29 30 28 29 30 28 29 175.349 56.7356 -64.5193 -179.5819 59.7833 -58.6082 166.4086 43.5739 -74.795 172.3726 52.7009 -66.0273 -61.0752 179.2531 60.5248 -178.2984 59.2812 -58.937 55.091 -67.3294 174.4524 63.9851 -177.2379 -58.3928 -163.5082 -44.7312 74.1139 172.9972 -67.6273 47.8546 -66.1864 53.1891 168.671 54.398 173.7735 -70.7446 -57.2195 61.1421 -177.6603 -176.2099 -57.8483 63.3493 62.1309 -179.5074 -58.3099 -177.2839 63.731 -51.7837 -52.6413 -171.6264 72.8589 63.1686 -55.8165 -171.3312 -179.2014 -57.1647 58.7688 -59.2054 62.8314 178.7649 60.4046 -177.5587 -61.6252 60.4652 -179.6833 -59.8201 -60.6031 59.2483 179.1116 -178.3081 -58.4566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 AuxInfo=1/0/N:12,11,10,8,9,6,7,5,4,3,2,1/rA:32OONNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s3;s1;s4s8;s9;s11;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.807654 0.000000 4.281258 3.662794 0.000000 7.821602 7.264831 3.764933 0.000000 2.332022 1.441165 2.462428 6.191683 0.000000 3.741807 2.343146 1.491977 4.923826 1.540463 0.000000 1.447462 2.440831 3.068299 6.509615 1.536289 2.554929 0.000000 5.672377 4.814439 1.494947 2.457277 3.807928 2.471585 4.351808 0.000000 1.450791 4.127069 5.352562 8.612804 3.687713 4.960659 2.425094 6.656038 0.000000 6.450445 6.098433 2.461874 1.491249 4.906222 3.808577 5.207731 1.543273 7.272930 0.000000 2.339658 4.849591 6.531185 9.934143 4.641212 6.081225 3.689028 7.923968 1.529840 8.538900 0.000000 3.723076 6.281309 7.795207 10.996640 6.054748 7.428145 4.928888 9.128930 2.519512 9.633379 1.523584 0.000000 2.504996 2.068528 2.716344 6.448580 1.113636 2.221800 2.190241 4.163296 3.908509 5.073779 4.607319 6.074603 0.000000 4.047562 2.663583 2.140283 4.973395 2.183575 1.112764 2.725415 2.658524 5.085891 4.056317 6.336646 7.582780 3.130257 0.000000 4.495413 2.453212 2.198970 5.245297 2.170482 1.113102 3.489054 2.850283 5.816058 4.278827 6.799021 8.213578 2.613449 1.774803 0.000000 2.093631 2.667232 3.582328 6.736924 2.205050 2.874660 1.102310 4.625414 2.671518 5.581622 4.038049 5.115561 3.116577 2.599477 3.788186 0.000000 2.099646 3.405798 2.771067 5.900057 2.198008 2.830120 1.104487 3.997323 2.719483 4.558542 4.060106 5.151400 2.596061 3.051075 3.883587 1.810063 0.000000 4.492999 3.922509 1.027162 4.061127 2.714128 2.072916 3.520028 2.078331 5.643714 2.699443 6.656517 7.971354 2.537992 2.987112 2.465256 4.245031 3.213655 0.000000 6.350764 5.049001 2.188313 2.686985 4.252591 2.807362 5.083369 1.110341 7.458248 2.195990 8.653331 9.936078 4.539073 3.063401 2.738223 5.358785 4.885351 2.476545 0.000000 5.794962 4.916058 2.137045 2.691016 4.048600 2.677705 4.376416 1.114389 6.660695 2.177465 8.030242 9.160911 4.655052 2.379379 3.155954 4.379828 4.084862 2.989437 1.780997 0.000000 2.088931 4.790743 5.237422 8.209411 4.045755 5.151595 2.674103 6.478823 1.102894 6.871990 2.202548 2.823533 4.196198 5.300097 6.110486 3.023132 2.497397 5.515337 7.379330 6.512274 0.000000 2.089371 4.260557 5.693373 8.828487 4.023227 5.153705 2.683121 6.873307 1.102819 7.585715 2.203317 2.829942 4.500437 5.043506 6.015663 2.454948 3.107048 6.148882 7.679994 6.700246 1.805919 0.000000 6.118574 6.218955 2.699855 2.130002 4.934936 4.053260 4.900527 2.178955 6.747239 1.114254 8.061870 9.032406 5.153561 4.197321 4.759102 5.236669 4.089321 3.073653 3.106910 2.490108 6.222950 7.039333 0.000000 6.567047 6.296676 2.690335 2.186621 5.053000 4.123937 5.476821 2.195805 7.449441 1.110449 8.587446 9.719073 4.974111 4.628269 4.497456 6.038040 4.805693 2.490587 2.602309 3.105947 7.026264 7.909050 1.782965 0.000000 2.543066 5.002916 6.434742 9.853731 4.656461 6.123108 3.915650 7.883098 2.166540 8.405422 1.109163 2.178931 4.359120 6.560978 6.789899 4.522763 4.163953 6.390523 8.577262 8.140651 2.542384 3.105002 7.974608 8.311028 0.000000 2.550877 4.520936 6.809921 10.369182 4.646651 6.133542 3.928373 8.210023 2.167758 8.990920 1.108681 2.178210 4.655728 6.368291 6.716414 4.178891 4.551939 6.940136 8.839317 8.294893 3.105575 2.540907 8.616918 9.058868 1.762491 0.000000 2.371718 0.985826 4.421785 8.091876 1.994841 3.214975 2.517018 5.663813 3.590127 6.867308 4.099831 5.522172 2.420867 3.485568 3.425176 2.728862 3.573869 4.639701 5.976391 5.749513 4.413310 3.725471 6.883654 7.034709 4.315776 3.638694 0.000000 4.083652 6.817947 7.823622 10.796818 6.371439 7.659042 5.143394 9.111727 2.794567 9.445453 2.183024 1.096361 6.353514 7.828645 8.526551 5.389815 5.130373 7.986993 9.989793 9.163156 2.652092 3.205903 8.755027 9.508713 2.549514 3.101248 6.159204 0.000000 4.509618 6.938245 8.651367 11.938834 6.811335 8.251274 5.821662 10.031320 3.478652 10.544920 2.172129 1.096941 6.723352 8.472439 8.965296 6.066672 6.092259 8.746823 10.796053 10.118770 3.828762 3.833635 9.979791 10.563217 2.516681 2.514896 6.110947 1.765398 0.000000 4.087664 6.470394 8.134694 11.269093 6.363186 7.666052 5.151688 9.395381 2.794285 9.970271 2.183152 1.096342 6.560642 7.665617 8.466752 5.101794 5.449566 8.433649 10.214967 9.299069 3.196410 2.659115 9.344154 10.169778 3.102054 2.550223 5.702888 1.769320 1.765453 0.000000 8.347010 7.524206 4.123450 1.014906 6.535853 5.199211 7.058385 2.778934 9.252494 2.081177 10.521078 11.660311 6.722272 5.337459 5.313288 7.330729 6.535868 4.268801 2.594133 3.169048 8.913919 9.501926 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138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13233 0.85943 0.93882 0.91144 0.99200 1.20049 1.24128 0.18619 0.39231 0.42788 1.13230 0.85952 0.94103 0.90963 1.03995 1.09416 1.32446 0.26155 0.37621 0.51922 1.15946 0.83089 0.84001 0.79032 0.96797 1.09955 0.94872 0.20558 0.34843 0.11796 1.15943 0.83102 0.84603 0.78910 0.90473 0.95964 1.18724 0.16337 0.17204 0.53717 1.17445 0.81400 0.74720 0.54634 0.87471 0.74990 0.92070 0.08400 0.02927 0.14590 1.17435 0.81419 0.73239 0.63638 0.85378 0.85497 0.91660 0.08369 0.13907 0.21467 1.17440 0.81413 0.74976 0.59250 0.74015 0.95097 0.90947 0.02632 0.19566 0.15112 1.17438 0.81423 0.73582 0.60373 0.80090 0.89516 0.91923 0.07106 0.10197 0.21293 1.17442 0.81417 0.75024 0.58738 0.82465 0.84994 0.91490 0.03203 0.12184 0.15040 1.17437 0.81425 0.73204 0.62852 0.80059 0.90677 0.90460 0.08366 0.17806 0.19957 1.17427 0.81426 0.72643 0.60268 0.85784 0.90476 0.90525 0.06498 0.15788 0.17094 1.17421 0.81439 0.72524 0.67281 0.89922 0.90451 0.91941 0.18343 0.18609 0.21565 0.51408 0.28342 0.51206 0.27177 0.51249 0.26006 0.51651 0.28374 0.51335 0.26295 0.51047 0.25185 0.51623 0.30278 0.51051 0.25626 0.51860 0.29284 0.51899 0.29516 0.51095 0.26070 0.51724 0.30445 0.51093 0.27272 0.51169 0.27784 0.48444 0.16284 0.51444 0.27296 0.51436 0.25999 0.51450 0.27346 0.51221 0.23369 0.51200 0.21851 0.0365 2.1795 -1.2867 2.5312 -62.4613 -79.5307 -75.0896 0.9526 -11.9659 -0.7220 9.8993 -7.1702 -2.7291 0.9526 -11.9659 -0.7220 27.1162 22.7606 0.9418 6.2750 9.8300 -51.4137 -9.4644 -6.4381 -3.3192 -8.4469 -4876.8254 -801.8325 -169.0599 146.9415 -276.4360 73.5775 7.2194 10.1323 2.3673 -913.8715 -966.0691 -167.8884 -59.8925 -0.7241 -15.1798 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 0 156.09779999999995 AuxInfo=1/0/N:12,11,10,8,9,6,7,5,4,3,2,1/rA:32OONNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s3;s1;s4s8;s9;s11;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768907 0.000000 4.386815 3.732081 0.000000 7.990241 7.371197 3.777456 0.000000 2.391111 1.469652 2.482579 6.241513 0.000000 3.794327 2.410948 1.480426 4.961838 1.535762 0.000000 1.474498 2.457004 3.066970 6.597112 1.532326 2.558938 0.000000 5.769110 4.900337 1.478628 2.473530 3.829819 2.489672 4.369175 0.000000 1.468422 4.106658 5.434678 8.780001 3.745134 4.999993 2.457296 6.726987 0.000000 6.614558 6.198570 2.484539 1.473448 4.956673 3.838751 5.269619 1.541118 7.426180 0.000000 2.428790 4.893788 6.736579 10.194504 4.805921 6.216842 3.778987 8.099791 1.532080 8.804210 0.000000 3.818492 6.336391 7.952665 11.205761 6.203296 7.531461 5.004063 9.247760 2.550308 9.845417 1.544519 0.000000 2.620806 2.120519 2.696940 6.413158 1.114471 2.182090 2.154376 4.130903 4.021977 5.054581 4.892496 6.341500 0.000000 4.066449 2.707148 2.111466 5.057496 2.166065 1.106740 2.747021 2.680973 5.088729 4.106944 6.393782 7.603159 3.090060 0.000000 4.536085 2.525807 2.184983 5.244560 2.155879 1.116015 3.490636 2.867231 5.853082 4.279300 6.940505 8.332709 2.563701 1.783843 0.000000 2.126642 2.727558 3.454221 6.706344 2.181985 2.802108 1.112311 4.512388 2.697043 5.511485 4.099510 5.152940 3.087338 2.528435 3.750033 0.000000 2.141837 3.424149 2.785649 6.032713 2.186751 2.853363 1.108058 4.047226 2.778206 4.654213 4.162920 5.234468 2.488214 3.132271 3.887505 1.812017 0.000000 4.553916 4.004225 1.031270 4.027736 2.717846 2.085580 3.443477 2.082633 5.673993 2.671160 6.849016 8.115003 2.491356 2.982730 2.509788 4.083443 3.081671 0.000000 6.429668 5.112918 2.175220 2.663255 4.253294 2.803082 5.086906 1.121777 7.517574 2.181129 8.826200 10.059221 4.496181 3.055660 2.727874 5.245580 4.919205 2.536679 0.000000 5.892516 5.038286 2.113645 2.734926 4.097576 2.732833 4.427478 1.105132 6.721024 2.164159 8.164574 9.226600 4.648554 2.454071 3.224335 4.294327 4.184131 2.981127 1.786043 0.000000 2.119588 4.797221 5.353615 8.435601 4.115157 5.224976 2.716419 6.595329 1.113237 7.074072 2.188201 2.805436 4.279309 5.360936 6.174959 3.051735 2.570658 5.543207 7.486544 6.624326 0.000000 2.123128 4.270428 5.681119 8.887413 4.061628 5.140753 2.711268 6.841671 1.113761 7.624400 2.190600 2.817681 4.596484 4.986706 6.019528 2.471864 3.148795 6.101388 7.643708 6.655489 1.800514 0.000000 6.348836 6.367283 2.748139 2.106981 5.041300 4.120559 5.024007 2.161543 6.965707 1.104781 8.380370 9.291372 5.192722 4.280912 4.794978 5.214017 4.257947 3.038112 3.083726 2.448215 6.492829 7.131408 0.000000 6.655286 6.309955 2.661693 2.183858 5.018093 4.078868 5.442208 2.175261 7.537827 1.120922 8.813666 9.905360 4.865789 4.609332 4.422974 5.891617 4.781366 2.396587 2.590351 3.080975 7.154074 7.892049 1.785225 0.000000 2.634106 5.064525 6.752665 10.233936 4.871280 6.337723 4.027836 8.177383 2.156945 8.796325 1.106186 2.189556 4.702591 6.696024 7.002342 4.604771 4.291522 6.696773 8.870435 8.387629 2.524423 3.092599 8.417387 8.665045 0.000000 2.650215 4.593942 7.024878 10.615218 4.842901 6.284404 4.036122 8.387127 2.159591 9.249727 1.106574 2.188508 5.006225 6.417703 6.884315 4.257041 4.665228 7.173628 9.015747 8.423046 3.093019 2.521937 8.921509 9.287383 1.776848 0.000000 2.230458 0.994311 4.446646 8.163754 1.987514 3.252384 2.472657 5.711281 3.493750 6.923910 4.063795 5.522491 2.441976 3.516015 3.487821 2.792414 3.510561 4.657074 6.016110 5.837543 4.322592 3.717394 6.986154 6.996258 4.252483 3.663758 0.000000 4.160520 6.854313 7.963687 11.008704 6.490648 7.745751 5.195380 9.221449 2.826306 9.651833 2.202704 1.106353 6.561581 7.852191 8.623004 5.406918 5.189977 8.087756 10.104521 9.226303 2.626232 3.196019 9.011200 9.683442 2.553287 3.114971 6.124189 0.000000 4.620096 7.015254 8.869894 12.204187 7.000985 8.398808 5.919669 10.207576 3.510358 10.820802 2.195538 1.104508 7.056367 8.520762 9.131862 6.123440 6.198140 8.969657 10.979926 10.229363 3.819471 3.826562 10.298641 10.824756 2.536858 2.530454 6.130087 1.785099 0.000000 4.166065 6.508299 8.189394 11.356522 6.463729 7.695004 5.194589 9.400377 2.821595 10.060137 2.202998 1.106361 6.779596 7.606801 8.520940 5.103416 5.496683 8.482439 10.225059 9.249126 3.171531 2.634286 9.476816 10.239252 3.115900 2.557386 5.725888 1.787590 1.785075 0.000000 8.476053 7.560482 4.119983 1.024127 6.534775 5.176409 7.098089 2.772926 9.384896 2.114445 10.762530 11.857897 6.661103 5.333465 5.241391 7.240516 6.632861 4.276229 2.526602 3.152604 9.117736 9.516117 2.998092 2.540668 10.767769 11.114757 8.414544 11.718323 12.829656 12.030755 0.000000 8.637290 8.244964 4.577878 1.022821 7.046028 5.849224 7.270205 3.386933 9.325512 2.119585 10.744384 11.673376 7.173801 5.943696 6.202889 7.389351 6.596269 4.762251 3.671526 3.597477 8.877192 9.445628 2.385668 2.639180 10.766193 11.242888 8.994174 11.388715 12.682686 11.833104 1.701390 0.000000 1.7480024 0.2434966 0.2187291 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= 156 156 156 156 156 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 6328 NPrTT= 31188 LenC2= 5531 LenP2D= 17927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.15D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -575.714906416863 -575.786997791185 -0.072091374323 -575.990208160552 -0.203210369367 -575.995487898136 -0.005279737584 -575.999095089683 -0.003607191547 -575.999205770592 -0.000110680909 -575.999209586629 -0.000003816037 -575.999200059095 0.000009527534 -575.999200106032 -0.000000046937 -575.999200196843 -0.000000090811 -575.999200209710 -0.000000012867 -575.999200211039 -0.000000001329 -575.999200211128 -0.000000000089 -575.999200211113 0.000000000015 -575.999200211 14 5.734418258770e+02 -2.797873628325e+03 9.219561947347e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43620269e-02 8.57486012e-01 -5.06217633e-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 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003189757 -0.005710848 -0.003979414 -0.007127773 -0.020057878 0.007796047 0.008677718 -0.011152033 0.014376263 -0.009434060 0.003869454 -0.003892160 0.012059126 0.000811539 0.011476434 -0.002946545 0.008475769 -0.006561293 0.006920896 -0.001033076 -0.014448881 -0.010536492 0.013324446 -0.001235584 -0.003673910 -0.011752628 -0.012409268 0.003055366 -0.000946003 0.013927368 -0.001454616 0.001390226 0.000154470 -0.008140202 0.001286323 -0.001856377 0.003524618 0.008648388 0.001558843 -0.001548631 0.002887493 -0.004334893 -0.000031933 -0.000339540 -0.002140134 0.004098239 -0.002958701 0.005780278 0.004568537 0.001525953 0.000664017 -0.000791968 0.001177893 -0.004913954 0.002979103 -0.003291799 -0.002565792 -0.000635966 0.001789303 -0.006437337 -0.001489844 0.006942449 0.000811149 -0.003720234 0.002416892 0.006418739 0.002840280 -0.006155562 -0.000525254 -0.001114224 -0.001764058 -0.004394489 0.001824824 0.001831900 0.002546195 0.001588472 0.001426581 0.002526234 -0.005038196 0.001691842 -0.001833206 0.002105701 0.006076819 -0.001016113 -0.004979814 -0.000576568 -0.002507605 -0.000828295 -0.000929416 0.006437308 0.007950418 -0.012454209 -0.002555620 0.004489161 0.013549047 0.003134030 0.020057878 0.006232622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -576.008213521865 -576.008222727664 -0.000009205799 -576.008222610449 0.000000117216 -576.008222818258 -0.000000207809 -576.008222821881 -0.000000003624 -576.008222822424 -0.000000000542 -576.008222822445 -0.000000000021 -576.008222822463 -0.000000000018 -576.008222822 8 5.731266156717e+02 -2.784848924021e+03 9.155806666943e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.762621 -18.741343 -13.978510 -13.970139 -9.942091 -9.940853 -9.934153 -9.917723 -9.913061 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13237 0.85942 0.93930 0.92073 0.96839 1.18370 1.26228 0.19596 0.40255 0.44305 1.13235 0.85948 0.94397 0.92257 1.02790 1.09128 1.31780 0.25833 0.39206 0.51966 1.15936 0.83103 0.83179 0.76823 0.98021 1.10644 0.95586 0.20720 0.34447 0.13205 1.15927 0.83128 0.82912 0.75858 0.90985 0.95065 1.22354 0.17527 0.17061 0.57330 1.17445 0.81402 0.74364 0.54944 0.86947 0.75026 0.92327 0.07055 0.03705 0.15322 1.17433 0.81422 0.73312 0.62304 0.85363 0.85599 0.92376 0.08122 0.13219 0.20844 1.17442 0.81415 0.74812 0.59376 0.72397 0.94235 0.91921 0.02255 0.17087 0.16910 1.17436 0.81425 0.73606 0.59529 0.80509 0.89709 0.91936 0.06902 0.10646 0.20122 1.17445 0.81420 0.74748 0.59244 0.82385 0.83761 0.91233 0.02555 0.11698 0.15656 1.17435 0.81428 0.73178 0.61719 0.79972 0.91380 0.90391 0.07140 0.17528 0.18735 1.17428 0.81427 0.72614 0.60654 0.84916 0.90020 0.91411 0.06064 0.15504 0.18305 1.17425 0.81441 0.72421 0.68409 0.89441 0.89484 0.91315 0.18960 0.18115 0.20993 0.51505 0.29577 0.51416 0.27090 0.51163 0.26489 0.51243 0.29290 0.51146 0.26775 0.50651 0.25557 0.51254 0.31947 0.51474 0.25272 0.51473 0.30211 0.51460 0.30360 0.51497 0.25966 0.51412 0.31842 0.51208 0.27258 0.51246 0.27705 0.47880 0.16490 0.51041 0.27992 0.51084 0.26404 0.51040 0.28004 0.50266 0.23462 0.50267 0.21862 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 O O N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.307744 -0.465384 -0.316625 -0.581468 -0.085356 -0.399926 -0.278509 -0.318185 -0.201440 -0.389058 -0.383435 -0.680048 0.189186 0.214939 0.223477 0.194669 0.220792 0.237923 0.167987 0.232545 0.183158 0.181793 0.225375 0.167459 0.215334 0.210492 0.356292 0.209671 0.225115 0.209552 0.262719 0.278701 0.00000 1.01844319e-01 9.90364265e-01 -4.35777228e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2589 2.5173 -1.1076 2.7623 -59.5296 -80.8220 -75.8325 -0.4031 -9.6829 -0.4097 12.5318 -8.7606 -3.7712 -0.4031 -9.6829 -0.4097 36.0879 26.7167 4.2912 7.3394 11.7439 -37.7894 -9.6191 -5.2301 -2.3970 -6.0697 -4900.7155 -799.0387 -161.6860 122.5138 -206.3764 60.4691 -2.0310 7.2659 -5.9619 -950.5097 -1016.9216 -164.7640 -47.6403 4.3414 -19.8495 0 -576.0082228 4.455E-9 1.341E-5 9.3170543,-6.5132928,-2.8037616,-0.2996611,-7.1989777,-0.3045964 C01 [X(C8H20N2O2)] 0.1018443 0.9903643 -0.4357772 @ 0.000006314 -0.000015632 -0.000016723 0.000018887 -0.000013175 0.000001035 -0.000022628 0.000026411 -0.000016953 0.000026544 -0.000019692 -0.000006202 0.000000497 0.000027937 0.000011177 -0.000012651 -0.000055458 0.000015247 -0.000030312 -0.000002390 -0.000001330 0.000034512 -0.000019708 0.000019681 -0.000006645 -0.000004565 -0.000003189 -0.000016206 -0.000001352 0.000001647 0.000012699 -0.000022519 -0.000014488 -0.000003298 0.000007708 0.000001331 0.000002863 0.000011998 -0.000023433 0.000008363 0.000005548 -0.000008234 -0.000006530 0.000010367 -0.000014455 -0.000001353 0.000000507 0.000005282 0.000006135 -0.000001044 -0.000000586 -0.000000645 0.000004725 -0.000009210 -0.000010624 0.000007181 -0.000000913 -0.000004797 -0.000005073 -0.000000501 0.000007524 0.000011557 0.000009759 0.000006143 0.000002001 0.000010466 0.000006798 0.000002644 0.000005487 0.000005408 -0.000003841 0.000017727 -0.000000877 0.000018466 0.000000229 -0.000004084 0.000009142 0.000001824 -0.000024881 0.000008979 -0.000020151 0.000004061 0.000003768 0.000008127 0.000008222 -0.000000570 -0.000000129 0.000004471 0.000000471 0.000004121 -0.000000665 0.000012237 0.000005024 -0.000013246 -0.000006628 0.000018335 156.09779999999995 AuxInfo=1/0/N:12,11,10,8,9,6,7,5,4,3,2,1/rA:32OONNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s3;s1;s4s8;s9;s11;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000258855 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:12,11,10,8,9,6,7,5,4,3,2,1/rA:32OONNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s3;s1;s4s8;s9;s11;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8005.inp" -scrdir="/scratch/" chk=000258855-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258855 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 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000017 0.016289 0.004708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.769213e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.1334280106 160 368 160 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,11,10,8,9,6,7,5,4,3,2,1/rA:32OONNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s3;s1;s4s8;s9;s11;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768907 0.000000 4.386816 3.732081 0.000000 7.990240 7.371198 3.777455 0.000000 2.391111 1.469652 2.482579 6.241514 0.000000 3.794327 2.410948 1.480426 4.961838 1.535762 0.000000 1.474498 2.457003 3.066971 6.597113 1.532326 2.558938 0.000000 5.769110 4.900337 1.478627 2.473530 3.829820 2.489672 4.369176 0.000000 1.468423 4.106659 5.434679 8.780001 3.745134 4.999993 2.457296 6.726987 0.000000 6.614559 6.198570 2.484539 1.473448 4.956674 3.838751 5.269620 1.541118 7.426181 0.000000 2.428790 4.893789 6.736579 10.194504 4.805921 6.216842 3.778986 8.099792 1.532079 8.804210 0.000000 3.818493 6.336391 7.952666 11.205762 6.203296 7.531461 5.004063 9.247760 2.550308 9.845417 1.544519 0.000000 2.620806 2.120519 2.696941 6.413158 1.114472 2.182090 2.154376 4.130903 4.021977 5.054582 4.892496 6.341501 0.000000 4.066448 2.707148 2.111466 5.057497 2.166064 1.106740 2.747020 2.680973 5.088729 4.106944 6.393781 7.603159 3.090059 0.000000 4.536085 2.525807 2.184983 5.244561 2.155879 1.116015 3.490636 2.867231 5.853082 4.279300 6.940505 8.332709 2.563701 1.783843 0.000000 2.126642 2.727557 3.454221 6.706343 2.181985 2.802107 1.112310 4.512388 2.697044 5.511484 4.099510 5.152940 3.087338 2.528434 3.750033 0.000000 2.141837 3.424150 2.785649 6.032713 2.186751 2.853363 1.108059 4.047226 2.778207 4.654213 4.162920 5.234468 2.488214 3.132270 3.887505 1.812017 0.000000 4.553915 4.004225 1.031270 4.027736 2.717846 2.085579 3.443477 2.082633 5.673993 2.671160 6.849016 8.115003 2.491356 2.982729 2.509787 4.083442 3.081670 0.000000 6.429668 5.112918 2.175220 2.663254 4.253295 2.803082 5.086906 1.121776 7.517574 2.181128 8.826200 10.059221 4.496181 3.055661 2.727874 5.245580 4.919204 2.536678 0.000000 5.892516 5.038286 2.113644 2.734926 4.097577 2.732833 4.427478 1.105131 6.721024 2.164158 8.164574 9.226600 4.648554 2.454071 3.224334 4.294327 4.184130 2.981126 1.786042 0.000000 2.119589 4.797221 5.353616 8.435601 4.115157 5.224976 2.716419 6.595330 1.113237 7.074073 2.188200 2.805436 4.279309 5.360936 6.174959 3.051735 2.570658 5.543208 7.486544 6.624326 0.000000 2.123129 4.270428 5.681119 8.887413 4.061627 5.140753 2.711268 6.841671 1.113761 7.624400 2.190600 2.817681 4.596484 4.986706 6.019528 2.471864 3.148796 6.101388 7.643707 6.655489 1.800513 0.000000 6.348835 6.367283 2.748139 2.106981 5.041300 4.120558 5.024007 2.161543 6.965707 1.104782 8.380370 9.291371 5.192722 4.280912 4.794978 5.214017 4.257946 3.038112 3.083726 2.448215 6.492829 7.131407 0.000000 6.655286 6.309955 2.661693 2.183858 5.018094 4.078867 5.442208 2.175262 7.537827 1.120922 8.813666 9.905361 4.865789 4.609331 4.422974 5.891616 4.781365 2.396587 2.590350 3.080974 7.154074 7.892049 1.785226 0.000000 2.634106 5.064525 6.752666 10.233936 4.871279 6.337722 4.027836 8.177384 2.156944 8.796325 1.106185 2.189556 4.702591 6.696023 7.002342 4.604771 4.291522 6.696773 8.870435 8.387628 2.524423 3.092598 8.417386 8.665045 0.000000 2.650215 4.593942 7.024878 10.615218 4.842901 6.284404 4.036121 8.387127 2.159590 9.249727 1.106574 2.188508 5.006224 6.417702 6.884315 4.257040 4.665228 7.173627 9.015747 8.423045 3.093018 2.521936 8.921508 9.287382 1.776848 0.000000 2.230457 0.994312 4.446646 8.163755 1.987513 3.252385 2.472657 5.711282 3.493750 6.923911 4.063795 5.522490 2.441977 3.516015 3.487821 2.792413 3.510561 4.657074 6.016111 5.837543 4.322591 3.717394 6.986154 6.996258 4.252483 3.663757 0.000000 4.160521 6.854314 7.963688 11.008705 6.490648 7.745751 5.195380 9.221450 2.826306 9.651834 2.202704 1.106353 6.561582 7.852191 8.623005 5.406919 5.189978 8.087756 10.104522 9.226304 2.626233 3.196019 9.011200 9.683443 2.553287 3.114971 6.124189 0.000000 4.620096 7.015255 8.869894 12.204187 7.000985 8.398808 5.919669 10.207577 3.510358 10.820802 2.195538 1.104507 7.056368 8.520761 9.131863 6.123441 6.198140 8.969657 10.979926 10.229363 3.819470 3.826562 10.298641 10.824756 2.536858 2.530454 6.130087 1.785099 0.000000 4.166065 6.508299 8.189394 11.356522 6.463729 7.695004 5.194589 9.400377 2.821594 10.060138 2.202998 1.106361 6.779597 7.606801 8.520940 5.103416 5.496683 8.482438 10.225059 9.249126 3.171530 2.634286 9.476816 10.239252 3.115900 2.557386 5.725888 1.787589 1.785075 0.000000 8.476053 7.560481 4.119982 1.024126 6.534775 5.176409 7.098089 2.772925 9.384896 2.114445 10.762529 11.857897 6.661103 5.333464 5.241390 7.240515 6.632860 4.276229 2.526602 3.152603 9.117736 9.516117 2.998092 2.540667 10.767768 11.114756 8.414544 11.718323 12.829655 12.030754 0.000000 8.637290 8.244964 4.577878 1.022821 7.046028 5.849224 7.270205 3.386933 9.325513 2.119585 10.744384 11.673377 7.173801 5.943696 6.202889 7.389351 6.596268 4.762251 3.671526 3.597477 8.877193 9.445628 2.385669 2.639180 10.766192 11.242887 8.994174 11.388716 12.682686 11.833104 1.701390 0.000000 C8H20N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:12,11,10,8,9,6,7,5,4,3,2,1/rA:32OONNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s3;s1;s4s8;s9;s11;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7480023 0.2434966 0.2187291 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= 6328 NPrTT= 31188 LenC2= 5531 LenP2D= 17927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.15D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -575.733451930174 -575.802439042216 -0.068987112042 -575.998562351214 -0.196123308998 -576.004167679250 -0.005605328035 -576.008149877636 -0.003982198387 -576.008290697076 -0.000140819439 -576.008294181172 -0.000003484097 -576.008225168874 0.000069012298 -576.008225174594 -0.000000005719 -576.008225273450 -0.000000098857 -576.008225284287 -0.000000010836 -576.008225285674 -0.000000001387 -576.008225285714 -0.000000000040 -576.008225285730 -0.000000000016 -576.008225286 14 5.731266061866e+02 -2.784848915937e+03 9.155806564540e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 402653184 MDV= 319601939 LenX= 319601939 LenY= 319575898 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049512. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.49D-15 1.01D-09 XBig12= 9.53D+01 1.65D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.49D-15 1.01D-09 XBig12= 9.12D+00 4.48D-01. 96 vectors produced by pass 2 Test12= 5.49D-15 1.01D-09 XBig12= 2.14D-02 1.28D-02. 96 vectors produced by pass 3 Test12= 5.49D-15 1.01D-09 XBig12= 3.99D-06 1.84D-04. 37 vectors produced by pass 4 Test12= 5.49D-15 1.01D-09 XBig12= 1.09D-10 9.94D-07. 3 vectors produced by pass 5 Test12= 5.49D-15 1.01D-09 XBig12= 2.80D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 424 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.011 0.345 103.274 -1.780 0.456 88.372 173.481 1.745 161.049 -3.970 1.503 147.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1025.400S 2018-02-21T18:41:58.000+01:00 -18.76262 -18.74134 -13.97851 -13.97014 -9.94209 -9.94085 -9.93415 -9.91772 -9.91306 -9.91158 -9.89447 -9.88818 -0.93504 -0.90647 -0.82111 -0.79085 -0.71301 -0.68471 -0.64202 -0.60946 -0.57396 -0.53871 -0.52893 -0.51855 -0.45156 -0.45057 -0.43583 -0.43007 -0.41651 -0.40526 -0.39700 -0.38319 -0.37848 -0.36701 -0.35853 -0.34450 -0.33429 -0.31643 -0.31453 -0.30781 -0.30513 -0.29472 -0.28986 -0.27051 -0.26460 -0.20741 -0.20477 -0.17394 -0.16497 0.03667 0.06158 0.07373 0.08846 0.09090 0.10434 0.11024 0.11525 0.12308 0.12791 0.13463 0.14233 0.14441 0.15745 0.16036 0.16303 0.16614 0.17224 0.17513 0.17715 0.18482 0.19269 0.19900 0.20230 0.20459 0.21409 0.22221 0.22993 0.23785 0.24952 0.25628 0.27608 0.28059 0.28311 0.29418 0.30075 0.30757 0.31179 0.32828 0.33767 0.34045 0.34716 0.36171 0.37304 0.38611 0.39410 0.41071 0.42972 0.45972 0.46436 0.46761 0.47845 0.49862 0.51342 0.52755 0.53890 0.59372 0.62409 0.65279 0.67628 0.75421 0.77796 0.80846 0.81418 0.85902 0.87053 0.87962 0.88890 0.90646 0.92359 0.93321 0.94665 0.96014 0.96646 0.97998 0.99106 0.99945 1.01093 1.02495 1.03383 1.05084 1.07002 1.07828 1.09342 1.11074 1.11636 1.13393 1.15423 1.18267 1.19264 1.21141 1.23822 1.26966 1.27782 1.35694 1.38363 1.55535 1.71735 1.75011 22.47285 22.50662 22.53960 22.58624 22.60690 22.62695 22.64181 22.65548 31.45977 31.51143 41.52490 41.54032 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 O O N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.307724 -0.465382 -0.316636 -0.581475 -0.085362 -0.399922 -0.278518 -0.318173 -0.201477 -0.389058 -0.383422 -0.680059 0.189190 0.214936 0.223476 0.194672 0.220792 0.237921 0.167984 0.232541 0.183164 0.181803 0.225375 0.167461 0.215333 0.210490 0.356301 0.209674 0.225116 0.209555 0.262719 0.278702 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.307724 -0.109081 -0.078715 -0.040054 0.103828 0.038491 0.136946 0.082352 0.163490 0.003779 0.042401 -0.035714 0.00000 -1.17790398e-01 -9.81016060e-01 -4.52553061e-01 1.42010979e+02 3.44613346e-01 1.03274229e+02 -1.77981598e+00 4.56271829e-01 8.83720034e+01 -10.3636 -5.9292 -0.0008 -0.0007 0.0004 1.3977 26.0629 34.5486 47.6082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0468 34.4632 47.5947 62.1078 81.3717 88.5090 116.1134 122.2528 143.8409 159.0205 200.0792 216.2111 224.0298 226.7987 290.2458 332.7115 379.9549 418.5601 462.2669 498.1633 512.9443 555.3370 583.4009 711.5408 763.5503 812.8906 851.8106 887.8481 893.5934 903.0037 936.2436 956.2814 1006.0549 1038.0287 1049.3556 1051.2676 1061.5691 1093.0936 1106.3763 1122.6317 1134.0979 1142.8541 1148.7118 1156.9928 1190.3495 1218.6269 1226.1241 1253.8997 1260.4873 1277.2993 1281.1322 1293.8662 1306.0006 1318.8778 1336.1366 1363.5084 1387.2662 1394.1646 1400.8780 1411.1478 1449.1080 1461.9128 1475.2499 1477.3791 1479.5434 1482.5486 1486.7900 1492.4885 1493.7080 1637.7794 2838.4195 2846.7570 2901.3033 2916.1182 2926.9557 2944.1923 2964.9982 2977.1741 2999.0236 3021.5451 3027.8858 3032.6421 3047.6763 3051.1417 3077.1747 3080.5876 3411.0261 3471.2704 3515.4053 3600.1345 4.0019 2.6463 1.7748 1.9642 3.7305 3.4640 2.7844 2.7710 3.2846 2.4340 2.2869 1.2723 1.4486 2.0076 4.4807 3.3222 3.3020 3.2500 1.9059 1.2904 3.6896 2.7775 1.4514 1.2603 1.0763 1.1144 2.5199 1.1768 2.0698 1.7893 3.0213 1.6175 2.8754 1.9252 3.8315 2.6275 3.5785 2.2110 2.6669 1.8590 1.8860 1.4743 3.1946 1.4640 1.4611 1.3482 1.2723 1.1417 1.2830 1.1040 1.0950 1.2219 1.2241 1.3600 1.2831 1.3811 1.3885 1.3363 1.4444 1.7924 1.2289 1.0881 1.0587 1.0759 1.0424 1.0706 1.0867 1.0851 1.0846 1.0953 1.0722 1.0715 1.0698 1.0553 1.0811 1.0609 1.1056 1.0359 1.0601 1.0985 1.0945 1.0844 1.1014 1.0913 1.1022 1.0989 1.0734 1.0449 1.0649 1.0981 0.0016 0.0019 0.0024 0.0045 0.0146 0.0160 0.0221 0.0244 0.0400 0.0363 0.0539 0.0350 0.0428 0.0608 0.2224 0.2167 0.2809 0.3355 0.2400 0.1887 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