Gaussian 09 GINC-KIMIK2030 CBGUSER 000238553 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.12040000000002 0 1 AuxInfo=1/0/N:8,9,12,11,10,6,7,4,5,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s4;s5;s6s7;s1;s2;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19888.inp" -scrdir="/scratch/" chk=000238553.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 000238553 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 2 3 11 12 25 4 5 6 8 7 9 10 13 10 14 15 16 17 18 19 20 21 22 23 24 26 27 28 1.4183 1.4638 1.4976 1.4969 1.0355 1.4232 1.4093 1.4003 1.4936 1.4081 1.497 1.3965 1.0878 1.3916 1.0878 1.1012 1.0941 1.1034 1.0999 1.097 1.0994 1.0886 1.102 1.1014 1.0993 1.0974 1.1032 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 12 1 1 4 3 3 6 3 3 7 4 4 10 5 5 10 4 4 4 15 15 16 5 5 5 18 18 19 6 6 7 1 1 1 22 22 23 2 2 2 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 11 11 12 25 25 4 5 5 6 8 8 7 9 9 10 13 13 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 7 21 21 22 23 24 23 24 24 26 27 28 27 28 28 111.3301 116.2538 114.9786 117.7777 106.8335 108.4988 113.8517 126.4744 119.6408 119.6446 121.1991 119.156 119.2932 124.2353 116.4678 120.4991 119.779 119.7219 120.9241 119.4742 119.601 111.0478 113.2869 110.0954 108.1506 105.8228 108.1185 110.5314 113.4313 111.495 107.5904 106.9544 106.5156 119.974 119.9134 120.1123 107.7607 109.3298 115.4506 107.2 108.4716 108.3299 115.477 109.4743 107.5956 108.8301 108.4161 106.6897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 11 11 2 2 11 11 2 2 2 3 3 3 1 1 1 25 25 25 1 1 5 5 1 1 4 4 3 3 8 8 3 3 3 6 6 6 3 3 9 9 3 3 3 7 7 7 4 4 13 13 5 5 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 2 2 2 2 3 3 3 3 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 25 12 25 4 5 4 5 22 23 24 22 23 24 26 27 28 26 27 28 6 8 6 8 7 9 7 9 10 13 10 13 15 16 17 15 16 17 10 14 10 14 18 19 20 18 19 20 7 21 7 21 6 21 6 21 75.2225 -162.4991 -59.0503 63.228 85.4634 -96.6528 -139.6433 38.2404 -70.6282 173.1777 50.7636 156.7466 40.5525 -81.8616 64.07 -59.1404 -174.7165 -57.3546 179.435 63.8589 176.6244 -3.5646 -1.4177 178.3933 -175.8792 3.3931 1.8938 -178.8338 0.2055 -179.8305 -179.6094 0.3546 52.0674 174.0063 -64.7972 -128.1206 -6.1818 115.0147 -1.1878 179.1176 179.4842 -0.2104 -95.8288 25.103 145.3452 83.4623 -155.6059 -35.3637 0.5186 -179.681 -179.4455 0.355 -0.0247 -179.8248 179.6696 -0.1305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5283 LenP2D= 18362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.42D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00254 0.00412 0.00514 0.00887 0.01114 0.01378 0.01486 0.01909 0.02029 0.02101 0.02110 0.02133 0.02177 0.02263 0.02481 0.03383 0.06714 0.06774 0.07133 0.07216 0.07277 0.07353 0.07386 0.07460 0.12621 0.15505 0.15616 0.15838 0.15993 0.15995 0.15998 0.16000 0.16001 0.16007 0.16011 0.16036 0.16152 0.16190 0.16314 0.16503 0.22098 0.23012 0.23531 0.24491 0.24847 0.24921 0.26228 0.29131 0.31560 0.32820 0.32841 0.32941 0.33363 0.33386 0.33416 0.33496 0.33540 0.33609 0.33723 0.33756 0.33838 0.34063 0.34238 0.34464 0.34978 0.35023 0.35078 0.36253 0.38360 0.41876 0.42395 0.43233 0.45387 0.46352 0.46455 0.47889 0.54300 RFO step: Lambda=-5.13567834D-08. 1 2 0.00113773 0.00000096 0.00000096 0.00000044 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 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 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 2.68484 2.70793 2.77560 2.80014 1.94846 2.70827 2.70679 2.67295 2.86350 2.67846 2.87322 2.66942 2.07304 2.66483 2.07327 2.09212 2.08611 2.08840 2.09265 2.08883 2.08570 2.07060 2.10001 2.08367 2.10104 2.10623 2.08539 2.08905 2.05696 2.07287 2.14990 2.01480 1.94493 1.97345 2.08487 2.10136 2.09691 2.07679 2.11166 2.09451 2.07644 2.12474 2.08117 2.11639 2.07464 2.09186 2.11559 2.07516 2.09204 1.93288 1.93742 1.93568 1.89417 1.86053 1.90097 1.96865 1.93732 1.92784 1.86581 1.87120 1.88958 2.08374 2.09982 2.09961 1.91767 1.90799 1.99440 1.87485 1.87960 1.88543 2.00117 1.90399 1.88929 1.89324 1.88890 1.88408 1.81186 -2.18906 -1.24332 1.03895 1.01459 -2.13689 -2.21752 0.91419 -0.90677 -2.96016 1.20794 2.32612 0.27273 -1.84235 1.03248 -1.09439 -3.14037 -1.23606 2.92025 0.87427 3.13164 0.01280 -0.00010 -3.11894 -3.10633 0.07958 0.02531 -3.07196 -0.02192 -3.13714 3.09715 -0.01807 0.81305 2.91837 -1.24899 -2.30556 -0.20024 1.91558 -0.02955 -3.14063 3.06884 -0.04224 -1.38521 0.70819 2.80432 1.80082 -2.38896 -0.29283 0.01813 -3.12803 3.13309 -0.01307 0.00816 -3.12887 3.11895 -0.01808 -0.00009 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00005 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 -0.00004 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00011 -0.00004 -0.00004 -0.00003 0.00007 0.00016 0.00006 -0.00004 -0.00007 0.00003 0.00002 0.00002 0.00007 0.00001 0.00008 0.00003 0.00000 0.00008 -0.00002 0.00003 0.00002 0.00003 0.00005 0.00002 0.00002 0.00002 0.00002 0.00022 -0.00020 0.00001 0.00018 0.00016 -0.00002 0.00010 -0.00004 -0.00007 -0.00002 0.00003 -0.00002 0.00006 -0.00025 0.00020 0.00004 0.00002 -0.00007 0.00000 -0.00001 0.00001 0.00009 0.00005 0.00009 -0.00014 -0.00014 0.00005 0.00002 -0.00007 0.00013 0.00001 -0.00010 0.00000 -0.00002 -0.00007 0.00008 -0.00003 0.00012 0.00013 -0.00005 -0.00002 -0.00017 -0.00012 0.00023 -0.00009 0.00000 0.00004 -0.00005 0.00003 0.00032 -0.00028 0.00001 -0.00017 -0.00034 0.00014 -0.00003 -0.00053 -0.00053 -0.00050 -0.00087 -0.00087 -0.00083 -0.00065 -0.00073 -0.00075 -0.00103 -0.00111 -0.00113 -0.00025 -0.00008 -0.00008 0.00009 0.00035 0.00010 0.00018 -0.00007 -0.00009 -0.00003 -0.00025 -0.00019 0.00125 0.00116 0.00131 0.00141 0.00133 0.00148 -0.00012 -0.00015 0.00011 0.00008 -0.00174 -0.00177 -0.00172 -0.00199 -0.00201 -0.00197 0.00015 0.00014 0.00010 0.00008 -0.00005 -0.00004 -0.00002 -0.00001 -0.00021 0.00007 0.00008 -0.00003 -0.00001 -0.00006 0.00000 -0.00001 -0.00001 -0.00003 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00018 0.00007 -0.00015 0.00001 0.00016 0.00005 0.00007 -0.00008 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00005 0.00001 -0.00007 0.00000 -0.00002 0.00003 0.00002 0.00005 0.00001 0.00002 -0.00003 0.00014 0.00001 -0.00027 0.00004 0.00005 0.00005 0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00055 0.00079 -0.00063 -0.00038 -0.00049 -0.00056 0.00075 0.00069 0.00054 0.00040 0.00052 -0.00073 -0.00086 -0.00075 0.00000 0.00003 0.00002 -0.00031 -0.00027 -0.00028 -0.00007 -0.00020 -0.00001 -0.00014 -0.00002 0.00012 -0.00008 0.00006 0.00012 -0.00008 0.00025 0.00005 0.00107 0.00102 0.00102 0.00094 0.00089 0.00089 0.00005 0.00014 -0.00008 0.00000 -0.00073 -0.00075 -0.00069 -0.00060 -0.00061 -0.00056 -0.00015 -0.00012 0.00006 0.00009 0.00006 0.00003 -0.00002 -0.00005 -0.00034 -0.00005 0.00004 -0.00007 -0.00004 0.00001 0.00016 0.00005 -0.00005 -0.00010 -0.00003 0.00000 0.00001 0.00006 0.00001 0.00009 0.00002 0.00000 0.00006 -0.00001 0.00004 0.00001 0.00005 0.00003 0.00001 0.00003 0.00001 0.00001 0.00039 -0.00013 -0.00014 0.00019 0.00032 0.00003 0.00018 -0.00012 -0.00006 -0.00002 0.00005 -0.00003 0.00007 -0.00026 0.00019 0.00004 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00010 0.00005 0.00007 -0.00019 -0.00010 0.00005 -0.00005 -0.00007 0.00011 0.00004 -0.00008 0.00005 -0.00001 -0.00004 0.00005 0.00012 0.00013 -0.00015 -0.00001 0.00002 -0.00012 -0.00009 0.00021 -0.00009 -0.00004 0.00004 -0.00003 0.00058 0.00111 -0.00091 -0.00037 -0.00066 -0.00090 0.00089 0.00066 0.00000 -0.00013 0.00002 -0.00159 -0.00173 -0.00158 -0.00066 -0.00071 -0.00073 -0.00134 -0.00139 -0.00141 -0.00032 -0.00028 -0.00009 -0.00005 0.00033 0.00023 0.00010 0.00000 0.00003 -0.00011 0.00000 -0.00015 0.00232 0.00218 0.00233 0.00235 0.00222 0.00237 -0.00006 -0.00001 0.00003 0.00008 -0.00248 -0.00251 -0.00242 -0.00258 -0.00262 -0.00252 0.00001 0.00003 0.00015 0.00017 0.00001 -0.00001 -0.00004 -0.00006 2.68450 2.70788 2.77563 2.80006 1.94842 2.70828 2.70695 2.67300 2.86345 2.67836 2.87319 2.66942 2.07305 2.66489 2.07329 2.09221 2.08613 2.08840 2.09271 2.08882 2.08575 2.07061 2.10006 2.08370 2.10105 2.10625 2.08539 2.08906 2.05735 2.07273 2.14976 2.01499 1.94525 1.97348 2.08505 2.10124 2.09685 2.07678 2.11171 2.09448 2.07650 2.12449 2.08136 2.11642 2.07463 2.09184 2.11557 2.07517 2.09204 1.93298 1.93747 1.93575 1.89398 1.86043 1.90102 1.96859 1.93725 1.92796 1.86584 1.87112 1.88963 2.08374 2.09977 2.09967 1.91779 1.90812 1.99425 1.87484 1.87962 1.88531 2.00109 1.90420 1.88919 1.89320 1.88894 1.88405 1.81244 -2.18795 -1.24423 1.03857 1.01393 -2.13778 -2.21662 0.91485 -0.90677 -2.96029 1.20796 2.32452 0.27100 -1.84393 1.03182 -1.09510 -3.14110 -1.23740 2.91887 0.87286 3.13132 0.01252 -0.00018 -3.11899 -3.10600 0.07981 0.02541 -3.07197 -0.02189 -3.13725 3.09715 -0.01822 0.81537 2.92055 -1.24666 -2.30321 -0.19802 1.91795 -0.02962 -3.14065 3.06887 -0.04216 -1.38769 0.70568 2.80190 1.79824 -2.39158 -0.29536 0.01814 -3.12801 3.13324 -0.01290 0.00817 -3.12888 3.11891 -0.01814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000013 0.004908 0.001138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.422681e-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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 2 3 11 12 25 4 5 6 8 7 9 10 13 10 14 15 16 17 18 19 20 21 22 23 24 26 27 28 1.4208 1.433 1.4688 1.4818 1.0311 1.4332 1.4324 1.4145 1.5153 1.4174 1.5204 1.4126 1.097 1.4102 1.0971 1.1071 1.1039 1.1051 1.1074 1.1054 1.1037 1.0957 1.1113 1.1026 1.1118 1.1146 1.1035 1.1055 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 12 1 1 4 3 3 6 3 3 7 4 4 10 5 5 10 4 4 4 15 15 16 5 5 5 18 18 19 6 6 7 1 1 1 22 22 23 2 2 2 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 11 11 12 25 25 4 5 5 6 8 8 7 9 9 10 13 13 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 7 21 21 22 23 24 23 24 24 26 27 28 27 28 28 117.8551 118.7664 123.1803 115.4396 111.4363 113.0702 119.4542 120.3991 120.1443 118.9914 120.9892 120.0066 118.9711 121.7389 119.242 121.2599 118.868 119.8549 121.2144 118.8978 119.8648 110.7457 111.006 110.9064 108.5277 106.6004 108.9177 112.7951 111.0 110.4572 106.9028 107.2121 108.2649 119.3897 120.3107 120.299 109.8743 109.3196 114.2707 107.4209 107.6931 108.0272 114.6588 109.0906 108.2481 108.4745 108.2261 107.9498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 11 11 2 2 11 11 2 2 2 3 3 3 1 1 1 25 25 25 1 1 5 5 1 1 4 4 3 3 8 8 3 3 3 6 6 6 3 3 9 9 3 3 3 7 7 7 4 4 13 13 5 5 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 2 2 2 2 3 3 3 3 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 12 25 12 25 4 5 4 5 22 23 24 22 23 24 26 27 28 26 27 28 6 8 6 8 7 9 7 9 10 13 10 13 15 16 17 15 16 17 10 14 10 14 18 19 20 18 19 20 7 21 7 21 6 21 6 103.8121 -125.4238 -71.2368 59.5273 58.1317 -122.4345 -127.0545 52.3793 -51.9543 -169.6047 69.2101 133.2766 15.6262 -105.559 59.1567 -62.7041 -179.9301 -70.821 167.3182 50.0922 179.4297 0.7332 -0.0055 -178.702 -177.9799 4.5597 1.45 -176.0104 -1.256 -179.7449 177.4536 -1.0353 46.5845 167.2103 -71.5618 -132.0988 -11.473 109.7549 -1.6932 -179.9451 175.8315 -2.4203 -79.3669 40.5763 160.6756 103.1794 -136.8774 -16.7781 1.0387 -179.223 179.5128 -0.7488 0.4675 -179.2709 178.7026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:8,9,12,11,10,6,7,4,5,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s4;s5;s6s7;s1;s2;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.418314 0.000000 1.463823 2.380076 0.000000 2.419291 3.113953 1.423158 0.000000 2.565479 3.363778 1.409313 2.448550 0.000000 3.722647 4.392756 2.440811 1.400286 2.812929 0.000000 3.819556 4.575967 2.431224 2.802419 1.408110 2.414228 0.000000 2.790626 3.207181 2.541306 1.493557 3.825604 2.495864 4.295652 0.000000 3.123126 3.770764 2.569271 3.854487 1.497027 4.307016 2.470403 5.109831 0.000000 4.269576 4.993010 2.813147 2.428118 2.435860 1.396455 1.391620 3.786085 3.769270 0.000000 1.497612 2.476616 2.497418 3.656248 3.052705 4.827122 4.394677 4.110218 2.996773 5.125488 0.000000 2.496215 1.496872 3.115428 4.102657 3.545992 5.170344 4.754166 4.512216 3.473490 5.445028 3.073720 0.000000 4.576535 5.161298 3.427824 2.158026 3.900672 1.087779 3.397855 2.692393 5.394303 2.153972 5.744386 6.036761 0.000000 4.716359 5.437813 3.415726 3.890186 2.161792 3.397827 1.087782 5.383335 2.639985 2.148339 5.089363 5.395884 4.292080 0.000000 2.629779 3.259687 2.810214 2.150549 4.158384 3.273352 4.815793 1.101239 5.288770 4.469792 3.692825 4.700052 3.530350 5.885573 0.000000 3.873360 4.265009 3.466802 2.172543 4.620088 2.620125 4.820560 1.094142 6.000907 4.014253 5.152449 5.536652 2.352847 5.885859 1.777800 0.000000 2.843670 2.735183 2.879716 2.140221 4.184114 3.188734 4.788917 1.103367 5.340420 4.398284 4.278453 4.001345 3.404349 5.855959 1.758624 1.779165 0.000000 3.570513 4.462185 3.133933 4.381730 2.146153 4.803510 2.942161 5.608465 1.099939 4.222304 3.042710 4.311041 5.871376 2.972276 5.622199 6.476706 5.982922 0.000000 2.820240 3.190449 2.770991 4.166269 2.179573 4.887296 3.386861 5.208944 1.096990 4.579854 2.557084 2.654388 5.960593 3.668934 5.307181 6.201737 5.253515 1.772726 0.000000 4.096856 4.544517 3.408146 4.559958 2.157737 4.778747 2.630637 5.894554 1.099378 3.993665 4.059989 3.982259 5.838501 2.407630 6.205804 6.724399 6.071130 1.767415 1.760027 0.000000 5.357378 6.054023 3.901771 3.412591 3.421142 2.156731 2.154498 4.651853 4.624863 1.088642 6.184993 6.452858 2.478668 2.475110 5.375939 4.685969 5.281361 5.014867 5.510449 4.676602 0.000000 2.112875 2.809130 3.381282 4.339563 4.120813 5.608701 5.444760 4.451489 4.078117 6.070342 1.102043 3.550477 6.431378 6.175143 3.818940 5.469660 4.541088 4.064058 3.536405 5.124741 7.135324 0.000000 2.132614 3.394366 2.626266 3.682344 2.967104 4.670464 4.135276 4.285064 2.977521 4.855440 1.101448 4.030900 5.580657 4.769901 3.812967 5.224202 4.711733 2.691166 2.899795 4.067048 5.852093 1.773576 0.000000 2.205943 2.784329 3.011901 4.348465 3.166683 5.421384 4.544371 4.970768 2.598321 5.501886 1.099279 2.805470 6.415441 5.061257 4.686856 6.034635 5.027165 2.665231 1.878987 3.542745 6.535128 1.786218 1.784142 0.000000 1.983580 1.035531 3.238048 3.859494 4.295048 5.210869 5.542025 3.618788 4.604883 5.921551 2.693441 2.072817 5.898282 6.413192 3.427598 4.642796 3.066484 5.176567 3.920320 5.429811 6.988694 2.599063 3.691709 3.065205 0.000000 2.895744 2.204099 3.688447 4.862576 3.937503 5.949603 5.238467 5.320177 3.464445 6.109448 2.911571 1.097387 6.879979 5.762198 5.342216 6.386427 4.904107 4.129473 2.437870 3.982867 7.125346 3.293518 3.896812 2.320467 2.484869 0.000000 2.774271 2.135153 2.845614 3.853109 2.914179 4.683241 3.965331 4.574942 2.847924 4.734245 3.432033 1.103241 5.599117 4.508771 4.947718 5.536903 4.181499 3.843159 2.230785 3.148559 5.676922 4.165106 4.191535 3.100262 2.983165 1.789672 0.000000 3.392555 2.110194 4.001779 4.773544 4.496184 5.807513 5.593359 4.984232 4.487896 6.165488 4.080118 1.102185 6.570776 6.233611 5.250531 5.934772 4.261238 5.374970 3.680285 4.868526 7.128472 4.403304 5.077258 3.838998 2.412193 1.784176 1.769288 0.000000 1.2659764 0.8435243 0.6214691 -9.90170 -9.89389 -9.88593 -9.88449 -9.88439 -9.88126 -9.86336 -0.89964 -0.77814 -0.73248 -0.70421 -0.67138 -0.63473 -0.61762 -0.59868 -0.57312 -0.50975 -0.50738 -0.45500 -0.44166 -0.42593 -0.41241 -0.39229 -0.38355 -0.37637 -0.36718 -0.35424 -0.35207 -0.34702 -0.34614 -0.34054 -0.32405 -0.31179 -0.29220 -0.29012 -0.28443 -0.21617 -0.19911 -0.19543 -0.15558 -0.02065 -0.01707 0.06266 0.07608 0.09184 0.10590 0.10926 0.11268 0.11991 0.13277 0.13863 0.14349 0.14882 0.15818 0.16607 0.17072 0.17767 0.18055 0.18500 0.19583 0.19713 0.20836 0.21375 0.21601 0.23705 0.24703 0.25581 0.26417 0.27031 0.27539 0.29296 0.29426 0.31462 0.32175 0.33441 0.33744 0.35589 0.35892 0.37195 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139 140 141 142 143 144 145 146 147 148 149 150 151 152 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.01626 -14.00932 -9.91852 -9.90953 -9.90894 -9.90170 -9.89389 -9.88593 -9.88449 -9.88439 -9.88126 -9.86336 -0.89964 -0.77814 -0.73248 -0.70421 -0.67138 -0.63473 -0.61762 -0.59868 -0.57312 -0.50975 -0.50738 -0.45500 -0.44166 -0.42593 -0.41241 -0.39229 -0.38355 -0.37637 -0.36718 -0.35424 -0.35207 -0.34702 -0.34614 -0.34054 -0.32405 -0.31179 -0.29220 -0.29012 -0.28443 -0.21617 -0.19911 -0.19543 -0.15558 -0.02065 -0.01707 0.06266 0.07608 0.09184 0.10590 0.10926 0.11268 0.11991 0.13277 0.13863 0.14349 0.14882 0.15818 0.16607 0.17072 0.17767 0.18055 0.18500 0.19583 0.19713 0.20836 0.21375 0.21601 0.23705 0.24703 0.25581 0.26417 0.27031 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.15941 0.83075 0.83146 0.80444 0.89306 1.11863 0.98149 0.08993 0.27428 0.22301 1.15952 0.83076 0.85123 0.77386 0.99353 1.08371 0.90896 0.21052 0.33159 0.14870 1.17436 0.81378 0.75510 0.40852 0.81352 0.93484 0.82637 -0.05562 0.00837 0.21018 1.17440 0.81385 0.76276 0.36772 0.92204 0.90718 0.75480 -0.13161 -0.14212 0.17254 1.17435 0.81389 0.75665 0.35387 0.92383 0.90046 0.78019 -0.15700 -0.12763 0.20808 1.17436 0.81402 0.75183 0.53770 0.92154 0.92970 0.78277 0.10394 0.19583 0.25167 1.17434 0.81404 0.75056 0.53813 0.91557 0.93054 0.79060 0.05770 0.17371 0.25732 1.17416 0.81427 0.72422 0.71835 0.93274 0.88483 0.93165 0.23034 0.17603 0.24214 1.17415 0.81424 0.72206 0.73837 0.93335 0.89196 0.92499 0.22389 0.17991 0.23564 1.17437 0.81411 0.75493 0.50722 0.93863 0.91944 0.76875 0.15317 -0.02136 0.23203 1.17428 0.81428 0.73419 0.69944 0.92577 0.86329 0.89241 0.23431 0.14151 0.17556 1.17427 0.81436 0.73258 0.69857 0.94834 0.88128 0.85534 0.23979 0.16470 0.15184 0.52119 0.23965 0.52115 0.24736 0.50741 0.25641 0.51711 0.27123 0.50620 0.24131 0.51138 0.25283 0.51742 0.25031 0.51293 0.25530 0.52049 0.25416 0.51527 0.26058 0.51109 0.25132 0.51878 0.27764 0.50666 0.23492 0.51830 0.28352 0.51305 0.22992 0.51139 0.25670 1.7622 1.6853 -0.0494 2.4389 -64.6957 -70.6461 -75.1191 1.3905 0.2906 -1.2069 5.4579 -0.4925 -4.9654 1.3905 0.2906 -1.2069 -1.7512 6.2096 -1.5563 -12.3180 -1.6603 -5.9096 5.1673 6.3842 1.4920 2.4081 -1307.3032 -964.3449 -371.4317 -69.8151 36.3370 -51.0248 51.2148 23.5482 64.6717 -388.0983 -309.4140 -229.0008 14.3342 12.2654 -22.3475 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 0 148.12040000000002 AuxInfo=1/0/N:8,9,12,11,10,6,7,4,5,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s4;s5;s6s7;s1;s2;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.420758 0.000000 1.432975 2.444274 0.000000 2.475286 3.054258 1.433153 0.000000 2.486439 3.567971 1.432373 2.483421 0.000000 3.761151 4.389407 2.453498 1.414463 2.838020 0.000000 3.770553 4.763514 2.455078 2.838781 1.417381 2.437035 0.000000 2.918473 3.002309 2.566384 1.515299 3.878070 2.537834 4.353511 0.000000 2.959576 3.994853 2.579680 3.888321 1.520445 4.356334 2.534996 5.145648 0.000000 4.275397 5.104007 2.842608 2.463699 2.463577 1.412596 1.410169 3.845330 3.842344 0.000000 1.468782 2.486838 2.552346 3.683723 3.155074 4.880758 4.498152 4.083969 3.095231 5.219577 0.000000 2.454146 1.481768 3.411825 4.245136 4.132211 5.441063 5.369432 4.382677 4.113407 5.929615 3.159136 0.000000 4.640284 5.109481 3.444658 2.168501 3.935018 1.097005 3.432072 2.724736 5.453185 2.177538 5.786204 6.226577 0.000000 4.653429 5.669024 3.446308 3.935852 2.171545 3.432569 1.097128 5.450632 2.715527 2.175563 5.209795 6.104171 4.340322 0.000000 2.730895 2.920576 2.798355 2.170318 4.170685 3.333152 4.849803 1.107101 5.271900 4.530343 3.579356 4.398190 3.602640 5.926822 0.000000 3.992752 4.088142 3.472415 2.171182 4.646410 2.635179 4.846997 1.103920 6.023621 4.039977 5.098846 5.445212 2.364208 5.922745 1.794721 0.000000 3.051379 2.613878 2.963523 2.170853 4.293439 3.204655 4.879004 1.105136 5.432393 4.455903 4.344292 3.843667 3.380509 5.956165 1.773722 1.797505 0.000000 3.198780 4.398112 3.061591 4.387731 2.200618 4.930412 3.182301 5.547634 1.107384 4.457463 2.825311 4.608331 6.011824 3.306297 5.469213 6.424741 5.948567 0.000000 2.737539 3.462249 2.787204 4.160533 2.176730 4.851317 3.356221 5.230152 1.105361 4.546180 2.909747 3.246410 5.926388 3.635135 5.333463 6.209608 5.304973 1.777613 0.000000 4.016307 4.962944 3.464789 4.630181 2.168631 4.826151 2.627285 5.994693 1.103707 4.021650 4.188754 4.935194 5.899233 2.363083 6.232794 6.800338 6.271851 1.779833 1.790170 0.000000 5.371076 6.173219 3.938318 3.454238 3.454618 2.181359 2.179047 4.718037 4.712493 1.095712 6.288550 6.967845 2.511722 2.509355 5.452132 4.719697 5.332883 5.313095 5.473697 4.701200 0.000000 2.121800 2.727890 3.342186 4.210986 4.169267 5.501861 5.464894 4.231022 4.206384 6.034226 1.111278 3.504784 6.288328 6.236752 3.485889 5.200511 4.453629 3.878813 3.971529 5.298828 7.102849 0.000000 2.108248 3.394092 2.640145 3.721649 2.957171 4.718833 4.142513 4.318922 2.940362 4.898413 1.102630 4.160009 5.638074 4.774519 3.809350 5.215844 4.820406 2.402648 3.139115 3.974121 5.904626 1.784497 0.000000 2.176230 2.914081 3.234509 4.526251 3.511554 5.663832 4.905383 5.031970 2.956037 5.830174 1.111823 3.044866 6.634302 5.455714 4.611976 6.084057 5.158638 2.628760 2.512718 3.958954 6.882919 1.795020 1.791846 0.000000 2.037751 1.031079 3.165837 3.544525 4.413020 4.939510 5.589914 3.063685 4.869242 5.816052 2.756379 2.110956 5.532542 6.539053 2.704610 4.081474 2.639849 5.127116 4.369024 5.886704 6.878856 2.565245 3.687699 3.292769 0.000000 2.806812 2.194533 3.957815 4.992282 4.515873 6.214599 5.857508 5.184537 4.157664 6.593965 2.966800 1.114567 7.069976 6.495983 5.020192 6.276917 4.765866 4.443843 3.202263 4.988827 7.650226 3.245307 4.003675 2.517628 2.611686 0.000000 2.742926 2.117322 3.288130 4.178037 3.699318 5.171056 4.818759 4.621939 3.615972 5.457810 3.592914 1.103540 6.009620 5.448740 4.850975 5.644842 4.121479 4.321929 2.715462 4.262037 6.436582 4.201090 4.438174 3.397838 2.994240 1.799881 0.000000 3.374508 2.107981 4.287987 4.885071 5.109434 6.070016 6.264923 4.762698 5.180353 6.685464 4.124664 1.105480 6.732131 7.030485 4.819661 5.750247 4.005941 5.711624 4.300029 5.955004 7.691790 4.280208 5.160096 4.049027 2.388705 1.798635 1.786566 0.000000 1.2667666 0.7902428 0.5813301 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5271 LenP2D= 18200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.87D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -499.166716443113 -499.257470882330 -0.090754439217 -499.409177731752 -0.151706849422 -499.408501316229 0.000676415522 -499.417360652642 -0.008859336413 -499.417545817420 -0.000185164778 -499.417564620479 -0.000018803059 -499.417565512775 -0.000000892296 -499.417791494212 -0.000225981437 -499.417791916626 -0.000000422413 -499.417791811669 0.000000104957 -499.417792063623 -0.000000251954 -499.417792067314 -0.000000003691 -499.417792067619 -0.000000000305 -499.417792067634 -0.000000000014 -499.417792067651 -0.000000000017 -499.417792068 16 4.972506930506e+02 -2.617549017044e+03 8.924708261244e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.93310209e-01 6.63046810e-01 -1.94486901e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018874729 0.031666042 0.009269103 0.023144406 -0.006955345 -0.011444807 0.006625615 -0.019677248 0.006578342 -0.003642174 -0.004043669 -0.000186629 0.000569052 0.005491708 -0.001297227 -0.001610828 -0.004424817 -0.001057598 -0.002155068 0.001435288 -0.000618447 0.011677597 -0.005922954 0.001583848 0.008084553 0.011296182 -0.002772818 -0.012808490 0.000631745 -0.001320939 0.002857752 -0.009616355 0.005214041 -0.008298714 -0.006883048 -0.005445069 -0.001955107 -0.005260531 0.000996268 -0.001750717 0.005675146 -0.001907431 0.002493670 0.001018661 0.001685014 -0.006548993 -0.002826569 0.000001886 0.002147071 -0.000261437 -0.000975846 0.001460578 0.004213284 0.003822082 -0.000899555 0.001550719 -0.000925040 -0.003835125 0.000976085 -0.001833311 -0.005232661 0.000219250 -0.000639920 0.003547501 -0.000547863 0.001473243 -0.001427175 -0.000515020 -0.000183009 0.003253318 0.003578765 -0.001013314 -0.003902772 -0.006158241 -0.002389939 0.005352686 0.007781410 0.003076831 -0.000057915 -0.001258406 0.000562866 0.001786221 -0.001182780 -0.000252178 0.031666042 0.006875039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -499.430382655507 -499.430395557631 -0.000012902124 -499.430395535077 0.000000022554 -499.430395630135 -0.000000095058 -499.430395643040 -0.000000012905 -499.430395644371 -0.000000001332 -499.430395644399 -0.000000000028 -499.430395644414 -0.000000000015 -499.430395644 8 4.967757679819e+02 -2.596380344707e+03 8.822051511895e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O 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 -14.014579 -14.009803 -9.922336 -9.918265 -9.912206 -9.898420 -9.895882 -9.885613 -9.885192 -9.884053 -9.883655 -9.873231 -0.893389 -0.771840 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1.594912 1.648045 1.570461 1.546829 1.955315 2.101063 2.569802 1.901309 2.166010 2.400458 1.710644 1.569459 1.673819 1.925766 1.739862 2.104281 2.398323 1.897522 1.560070 1.646107 2.307532 2.050318 2.347796 1.859140 2.049151 2.313909 2.694751 2.428851 2.606862 2.215637 2.363022 2.300166 2.267490 2.564192 2.498988 2.806580 2.857988 3.011097 2.997713 2.824703 2.977836 3.012704 2.809108 2.914886 2.555154 2.618351 2.616016 2.666079 2.678144 2.693721 2.603640 2.620826 2.555799 2.713539 2.766836 2.809970 2.813311 2.704847 2.731638 2.729622 3.339547 3.314204 4.247136 57.411948 57.395996 57.392685 57.408598 57.408342 57.400100 57.392903 57.395564 57.392296 57.383212 80.060921 80.079036 4.967757679819D+02 PT1839.500S 2018-01-11T10:26:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.206443 -0.292375 0.110576 0.398454 0.373332 -0.463363 -0.402505 -0.828712 -0.838550 -0.241289 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-0.18846 -0.28871 0.24747 0.41092 0.28086 -0.63124 -0.19261 0.02722 0.17615 0.49615 0.10245 -0.80510 -0.17262 -0.21928 -0.18781 -0.31619 0.03172 -1.21646 -0.22903 0.43120 0.14943 -0.12977 -1.03151 0.19743 0.41219 -0.36377 0.10949 1.07477 0.51186 1.47077 0.21891 -0.43779 -0.31851 -0.48722 -0.20670 -0.90533 0.59916 -0.15266 -0.01249 0.15175 0.23606 -0.21612 -0.20768 -0.00730 -0.10380 -0.11699 0.00199 -0.01177 0.02544 0.02334 0.00573 0.00845 0.00387 0.04804 0.02091 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.15906 0.83130 0.79670 0.74464 0.90610 1.11372 1.05864 0.08226 0.28717 0.27107 1.15938 0.83101 0.83769 0.75112 1.03595 1.02312 0.95676 0.25053 0.26598 0.17367 1.17440 0.81384 0.75637 0.40308 0.80501 0.93289 0.82124 -0.06412 -0.04715 0.20896 1.17442 0.81391 0.75911 0.37903 0.91291 0.89657 0.76369 -0.11752 -0.15586 0.19135 1.17440 0.81393 0.75512 0.38532 0.91617 0.88956 0.77278 -0.12387 -0.14576 0.22006 1.17439 0.81407 0.75148 0.54998 0.91271 0.92653 0.77457 0.07932 0.19109 0.26274 1.17439 0.81407 0.75124 0.54828 0.91215 0.92508 0.77664 0.08061 0.17524 0.26438 1.17420 0.81428 0.72343 0.72571 0.92102 0.88327 0.92518 0.22994 0.18818 0.23277 1.17420 0.81427 0.72181 0.74079 0.92777 0.88204 0.91808 0.23388 0.17696 0.22292 1.17440 0.81416 0.75329 0.51407 0.93175 0.90947 0.76917 0.14882 -0.01838 0.24837 1.17428 0.81436 0.73312 0.69585 0.92072 0.89016 0.86631 0.21113 0.17518 0.16004 1.17431 0.81440 0.73563 0.67800 0.91891 0.90307 0.84943 0.21460 0.18240 0.13655 0.51730 0.25615 0.51743 0.25761 0.50848 0.27717 0.51269 0.27562 0.50560 0.24115 0.51029 0.26482 0.50979 0.25890 0.51186 0.26290 0.51675 0.26289 0.51155 0.27681 0.51112 0.25327 0.51372 0.27583 0.50528 0.23951 0.51248 0.29130 0.51244 0.24744 0.51092 0.27200 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.250647 -0.285211 0.195470 0.382402 0.342284 -0.436887 -0.422079 -0.817981 -0.812721 -0.245125 -0.641154 -0.607294 0.226549 0.224967 0.214344 0.211689 0.253250 0.224894 0.231309 0.225244 0.220361 0.211644 0.235615 0.210446 0.255212 0.196220 0.240112 0.217088 0.00000 9.41342192e-01 2.81623214e-01 1.56297827e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3927 0.7158 0.3973 2.5288 -65.1376 -69.5472 -75.3395 -0.5052 0.6913 -1.0131 4.8705 0.4609 -5.3314 -0.5052 0.6913 -1.0131 2.6128 -2.7436 0.2876 -6.6334 -6.8848 -4.1961 10.7211 2.5407 2.3281 2.2930 -1474.3877 -987.2447 -345.9651 -51.2919 58.7694 -29.2015 22.2808 53.8653 33.0445 -405.3533 -331.1669 -228.7497 5.2553 22.0092 -13.4019 0 -499.4303956 6.594E-9 2.662E-5 3.6210874,0.3426541,-3.9637415,-0.3756283,0.5139397,-0.7532038 C01 [X(C10H16N2)] 0.9413422 0.2816232 0.1562978 @ 0.000036393 -0.000092015 -0.000116091 -0.000004819 0.000084671 0.000104017 0.000024069 -0.000023301 0.000002487 0.000025840 -0.000005656 0.000002500 -0.000066356 0.000042256 -0.000011149 -0.000019815 0.000000985 0.000018474 0.000037411 0.000007100 0.000006500 -0.000018812 0.000020940 -0.000027535 0.000008018 -0.000017670 -0.000004422 -0.000011945 -0.000021255 -0.000007112 0.000000686 0.000018880 0.000027987 -0.000012556 -0.000022147 -0.000007220 0.000002428 -0.000009953 -0.000005412 -0.000006283 0.000001494 -0.000006694 0.000007772 -0.000010418 0.000022787 0.000000996 -0.000010693 -0.000003261 0.000021596 0.000008542 0.000005737 -0.000008340 0.000005432 0.000008157 0.000004787 -0.000002286 0.000001867 -0.000008578 0.000006437 -0.000007216 -0.000003588 -0.000007875 -0.000004051 0.000001662 -0.000001134 0.000002658 -0.000009996 0.000007651 0.000005560 -0.000006774 0.000006436 -0.000001824 -0.000007189 -0.000003883 -0.000020228 0.000001250 0.000016901 0.000012561 0.000009477 0.000004137 -0.000004724 0.000002664 -0.000003574 0.000005646 148.12040000000002 AuxInfo=1/0/N:8,9,12,11,10,6,7,4,5,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s4;s5;s6s7;s1;s2;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000238553 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:8,9,12,11,10,6,7,4,5,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s4;s5;s6s7;s1;s2;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11641.inp" -scrdir="/scratch/" chk=000238553-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 000238553 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000178 0.000059 0.044886 0.012845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.796949e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 717.9690243606 152 352 152 45 45 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 28 28 28 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 0 148.12040000000002 AuxInfo=1/0/N:8,9,12,11,10,6,7,4,5,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s4;s5;s6s7;s1;s2;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.420758 0.000000 1.432975 2.444274 0.000000 2.475286 3.054258 1.433154 0.000000 2.486439 3.567971 1.432373 2.483421 0.000000 3.761151 4.389407 2.453499 1.414462 2.838021 0.000000 3.770553 4.763513 2.455078 2.838781 1.417381 2.437035 0.000000 2.918473 3.002308 2.566384 1.515300 3.878071 2.537834 4.353511 0.000000 2.959576 3.994853 2.579680 3.888321 1.520444 4.356333 2.534995 5.145648 0.000000 4.275397 5.104007 2.842609 2.463699 2.463578 1.412597 1.410169 3.845331 3.842344 0.000000 1.468782 2.486838 2.552345 3.683723 3.155074 4.880758 4.498152 4.083969 3.095231 5.219578 0.000000 2.454146 1.481768 3.411824 4.245136 4.132211 5.441063 5.369432 4.382677 4.113407 5.929615 3.159136 0.000000 4.640285 5.109481 3.444659 2.168502 3.935019 1.097005 3.432072 2.724737 5.453185 2.177537 5.786204 6.226577 0.000000 4.653429 5.669024 3.446308 3.935852 2.171545 3.432569 1.097129 5.450633 2.715527 2.175563 5.209795 6.104171 4.340322 0.000000 2.730895 2.920576 2.798355 2.170318 4.170685 3.333152 4.849802 1.107101 5.271900 4.530343 3.579356 4.398190 3.602640 5.926822 0.000000 3.992751 4.088141 3.472415 2.171182 4.646410 2.635179 4.846997 1.103920 6.023620 4.039978 5.098845 5.445212 2.364208 5.922745 1.794720 0.000000 3.051379 2.613877 2.963523 2.170854 4.293439 3.204655 4.879004 1.105136 5.432392 4.455903 4.344292 3.843666 3.380509 5.956164 1.773723 1.797506 0.000000 3.198780 4.398112 3.061590 4.387731 2.200617 4.930412 3.182301 5.547634 1.107384 4.457463 2.825311 4.608331 6.011824 3.306296 5.469212 6.424740 5.948567 0.000000 2.737539 3.462249 2.787204 4.160534 2.176730 4.851317 3.356221 5.230152 1.105361 4.546181 2.909747 3.246410 5.926388 3.635136 5.333463 6.209608 5.304972 1.777613 0.000000 4.016308 4.962944 3.464788 4.630181 2.168631 4.826151 2.627285 5.994693 1.103708 4.021650 4.188754 4.935194 5.899233 2.363083 6.232794 6.800338 6.271851 1.779833 1.790171 0.000000 5.371077 6.173219 3.938319 3.454239 3.454618 2.181360 2.179048 4.718038 4.712493 1.095712 6.288550 6.967845 2.511722 2.509355 5.452132 4.719697 5.332884 5.313094 5.473698 4.701199 0.000000 2.121800 2.727890 3.342186 4.210986 4.169267 5.501861 5.464894 4.231021 4.206383 6.034226 1.111277 3.504783 6.288328 6.236751 3.485889 5.200511 4.453629 3.878813 3.971528 5.298828 7.102850 0.000000 2.108248 3.394092 2.640144 3.721649 2.957171 4.718832 4.142513 4.318921 2.940362 4.898413 1.102630 4.160009 5.638074 4.774518 3.809349 5.215843 4.820406 2.402648 3.139115 3.974121 5.904626 1.784497 0.000000 2.176230 2.914082 3.234508 4.526251 3.511554 5.663832 4.905382 5.031970 2.956037 5.830175 1.111823 3.044866 6.634303 5.455714 4.611976 6.084056 5.158637 2.628760 2.512718 3.958954 6.882919 1.795020 1.791846 0.000000 2.037750 1.031079 3.165837 3.544526 4.413020 4.939510 5.589913 3.063685 4.869241 5.816052 2.756379 2.110956 5.532542 6.539053 2.704610 4.081474 2.639849 5.127116 4.369024 5.886704 6.878856 2.565244 3.687698 3.292769 0.000000 2.806812 2.194534 3.957815 4.992283 4.515873 6.214599 5.857508 5.184537 4.157665 6.593965 2.966801 1.114568 7.069977 6.495984 5.020192 6.276917 4.765866 4.443843 3.202263 4.988827 7.650227 3.245307 4.003676 2.517628 2.611686 0.000000 2.742926 2.117323 3.288129 4.178037 3.699318 5.171056 4.818758 4.621939 3.615972 5.457810 3.592914 1.103540 6.009620 5.448739 4.850975 5.644842 4.121478 4.321928 2.715462 4.262036 6.436582 4.201089 4.438174 3.397838 2.994240 1.799881 0.000000 3.374509 2.107982 4.287987 4.885072 5.109434 6.070017 6.264923 4.762698 5.180353 6.685465 4.124665 1.105480 6.732132 7.030485 4.819663 5.750247 4.005941 5.711624 4.300029 5.955005 7.691791 4.280208 5.160096 4.049028 2.388705 1.798635 1.786566 0.000000 C10H16N2 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 0 148.12040000000002 AuxInfo=1/0/N:8,9,12,11,10,6,7,4,5,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s4;s5;s6s7;s1;s2;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2667666 0.7902428 0.5813301 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= 5460 NPrTT= 27328 LenC2= 5271 LenP2D= 18200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.87D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -499.189384761202 -499.273926441072 -0.084541679871 -499.419283274845 -0.145356833772 -499.418939830235 0.000343444609 -499.430157023869 -0.011217193633 -499.430347304932 -0.000190281063 -499.430358318258 -0.000011013327 -499.430360113997 -0.000001795739 -499.430382995341 -0.000022881344 -499.430383249636 -0.000000254295 -499.430383255084 -0.000000005449 -499.430383446205 -0.000000191121 -499.430383449826 -0.000000003620 -499.430383450007 -0.000000000182 -499.430383450045 -0.000000000037 -499.430383450042 0.000000000002 -499.430383450 16 4.967757893128e+02 -2.596380317199e+03 8.822051200756e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409913. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 2.81D+02 1.07D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 5.89D+01 1.64D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 2.17D-01 5.69D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 4.55D-05 6.80D-04. 43 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 3.95D-09 6.37D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 1.86D-13 3.33D-08. 2 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 2.24D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 384 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.440 -1.126 133.966 -6.470 1.059 81.676 276.500 -5.521 244.333 -20.096 3.227 128.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1235.200S 2018-01-11T10:31:36.000+01:00 -14.01458 -14.00982 -9.92233 -9.91827 -9.91222 -9.89842 -9.89588 -9.88561 -9.88519 -9.88405 -9.88365 -9.87323 -0.89339 -0.77183 -0.73373 -0.69430 -0.66728 -0.63243 -0.61382 -0.59632 -0.56932 -0.51097 -0.50275 -0.46073 -0.43988 -0.42537 -0.40521 -0.39350 -0.37592 -0.36871 -0.36366 -0.35568 -0.35143 -0.34951 -0.34203 -0.34005 -0.33242 -0.31403 -0.28845 -0.28731 -0.28527 -0.21730 -0.19653 -0.18365 -0.15461 -0.01844 -0.01518 0.05677 0.08245 0.08957 0.10026 0.11094 0.11412 0.12155 0.12992 0.13442 0.14047 0.14700 0.15642 0.15910 0.16718 0.17132 0.17563 0.18130 0.19025 0.19057 0.19718 0.20607 0.21100 0.24018 0.25147 0.25286 0.25803 0.26573 0.27028 0.29238 0.30132 0.31461 0.31787 0.32203 0.33084 0.36280 0.36668 0.37433 0.37991 0.38989 0.39946 0.40256 0.40892 0.41421 0.42735 0.43170 0.44742 0.46052 0.46403 0.47097 0.48768 0.50822 0.54093 0.55475 0.57692 0.60755 0.63737 0.64535 0.65043 0.69714 0.70366 0.72012 0.74886 0.77265 0.80936 0.83586 0.87469 0.90379 0.90630 0.93178 0.95410 0.97451 0.97786 1.00420 1.02886 1.04672 1.06285 1.06738 1.08608 1.11063 1.12897 1.13715 1.14456 1.15572 1.17118 1.19539 1.21416 1.22811 1.27160 1.35187 1.37029 1.41916 1.46999 1.56021 22.32222 22.53526 22.56336 22.58106 22.61775 22.64678 22.66083 22.70985 22.71527 22.81749 31.47688 31.56721 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.250630 -0.285276 0.195628 0.382341 0.342143 -0.436835 -0.421954 -0.817908 -0.812722 -0.245140 -0.641356 -0.607327 0.226521 0.224919 0.214311 0.211677 0.253232 0.224895 0.231310 0.225244 0.220362 0.211689 0.235660 0.210495 0.255228 0.196262 0.240122 0.217108 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.250630 -0.030048 0.195628 0.382341 0.342143 -0.210314 -0.197035 -0.138688 -0.131273 -0.024778 0.016488 0.046166 0.00000 -9.44096863e-01 -1.75756030e-01 2.60176307e-01 1.55440482e+02 -1.12607100e+00 1.33965572e+02 -6.47020779e+00 1.05941791e+00 8.16763531e+01 -11.5794 -0.0006 0.0006 0.0007 5.0442 11.9486 47.1743 86.6461 93.2234 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.1024 86.5796 93.2109 128.8849 158.4567 166.8903 200.4659 211.8140 226.3924 245.2793 262.0403 292.4593 342.5847 362.4029 391.2911 482.5423 509.9510 513.0059 542.3547 561.4034 612.5650 645.7856 755.4476 769.4408 771.7688 895.2840 915.2179 924.9379 962.5717 981.8655 1021.9750 1034.3059 1045.0909 1049.5089 1085.5045 1100.3436 1108.8262 1118.9561 1144.7414 1173.6789 1194.4054 1257.1689 1261.0484 1323.6596 1363.4138 1388.7622 1392.6620 1414.1383 1425.2392 1432.2532 1448.8525 1449.5734 1453.4060 1460.5736 1468.8212 1474.3810 1483.9853 1487.9906 1491.3787 1513.4152 1588.1040 1601.4118 2906.4608 2919.7214 2970.3707 2972.2638 2975.7183 3030.9392 3047.4727 3052.4894 3081.3205 3081.8277 3085.1715 3085.4615 3112.5296 3120.8236 3151.4633 3390.2020 3.0951 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