Gaussian 09 GINC-KIMIK2021 CBGUSER 000184017 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.22019999999986 0 1 AuxInfo=1/0/N:16,13,17,12,10,15,14,9,6,8,7,11,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:29SNN2N2N2C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s4s7;s5s8;s6;s1s2s3;s9s10;s2;s4;s5s14;s14;s1;s10;s12;s13;s13;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26987.inp" -scrdir="/scratch/" chk=000184017.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 000184017 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 4 5 5 6 6 7 8 9 10 10 12 13 13 13 14 14 15 16 16 16 17 17 17 11 17 6 11 13 7 11 8 14 9 15 7 10 8 9 12 12 18 19 20 21 22 15 16 23 24 25 26 27 28 29 1.7391 1.8022 1.4021 1.4096 1.4645 1.398 1.35 1.3812 1.3386 1.3842 1.3302 1.4354 1.4247 1.4344 1.4336 1.4453 1.3649 1.087 1.0928 1.1079 1.1039 1.1072 1.4468 1.49 1.0954 1.0994 1.0993 1.1047 1.0965 1.0981 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 11 7 8 9 2 2 7 3 3 6 4 4 7 5 5 8 6 6 12 1 1 2 9 9 10 2 2 2 20 20 21 4 4 15 5 5 14 14 14 14 24 24 25 1 1 1 27 27 28 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 11 13 13 11 14 15 7 10 10 6 8 8 7 9 9 8 12 12 12 18 18 2 3 3 10 19 19 20 21 22 21 22 22 15 16 16 14 23 23 24 25 26 25 26 26 27 28 29 28 29 29 102.591 106.3361 126.9838 126.657 105.5893 117.7795 117.8042 105.7662 131.3786 122.855 109.9265 130.9831 119.0904 121.9648 120.9434 117.0919 120.3624 117.997 121.6406 118.0574 119.9215 122.021 121.2962 126.325 112.378 121.2642 117.07 121.6658 110.6764 111.0634 110.8598 107.7661 108.1354 108.2193 121.1097 118.7194 120.1709 122.0008 117.6835 120.3157 111.4127 111.4283 111.6547 108.0492 107.021 107.0394 108.2755 111.7134 111.6196 109.3173 108.824 107.039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 11 11 11 13 13 6 6 13 13 6 6 6 11 11 11 11 11 7 7 14 14 8 8 15 15 9 9 2 2 10 10 2 2 7 7 3 3 6 6 4 4 7 7 5 5 8 8 6 6 18 18 4 4 16 16 4 4 4 15 15 15 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 14 11 11 17 17 17 6 6 6 6 11 11 11 11 13 13 13 13 13 13 7 7 11 11 8 8 14 14 9 9 15 15 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 2 3 27 28 29 7 10 7 10 1 3 1 3 20 21 22 20 21 22 6 8 1 2 7 9 15 16 8 12 14 23 3 8 3 8 12 18 12 18 4 9 4 9 5 12 5 12 10 19 10 19 9 19 9 19 5 23 5 23 24 25 26 24 25 26 -169.0671 11.2739 -170.0619 69.5079 -50.2998 -0.6248 179.5446 -178.9602 1.2091 -179.139 0.5639 -0.7965 178.9064 -135.2635 -15.6043 104.747 46.7277 166.387 -73.2617 -0.1713 179.9178 179.443 -0.2419 179.9498 -0.0422 0.0165 -179.9832 -0.0095 -179.9979 -0.0163 179.9902 0.5089 -179.5681 -179.6424 0.2806 179.6101 -0.4478 -0.1959 179.7463 -0.2787 179.7137 179.8172 -0.1905 0.04 -179.9721 -179.9524 0.0355 -179.9641 0.0581 0.0477 -179.9301 0.0295 -179.9937 -179.9113 0.0654 0.0135 -179.9932 -179.9868 0.0065 119.5643 -119.677 -0.0394 -60.4354 60.3233 179.9609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7583 LenP2D= 24794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.78D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00227 0.00899 0.01152 0.01210 0.01389 0.01614 0.01643 0.01658 0.01675 0.01695 0.01738 0.01813 0.01931 0.01969 0.02030 0.02047 0.02238 0.02287 0.03679 0.07260 0.07314 0.07447 0.07944 0.10043 0.10398 0.11816 0.14954 0.15984 0.16000 0.16000 0.16001 0.16003 0.16012 0.16065 0.16212 0.16359 0.18631 0.20999 0.22524 0.23306 0.23835 0.24532 0.24715 0.25000 0.25005 0.25006 0.25026 0.25223 0.25277 0.26034 0.27758 0.32837 0.33089 0.33189 0.33390 0.33399 0.33738 0.33753 0.33883 0.34139 0.34190 0.34410 0.34499 0.35118 0.35548 0.36505 0.36980 0.38519 0.38915 0.39844 0.41489 0.42262 0.43691 0.45665 0.46514 0.48014 0.52198 0.55462 0.56231 0.58973 RFO step: Lambda=-9.06083050D-07. 1 2 3 0.00143043 0.00000369 0.00000000 0.00000326 0.00000271 0.00000271 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 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 3.41112 3.56061 2.65555 2.65492 2.76877 2.65952 2.53742 2.61746 2.55754 2.62681 2.54359 2.69953 2.68537 2.70476 2.75117 2.71390 2.63894 2.06891 2.06721 2.08213 2.08591 2.08817 2.72532 2.85579 2.07241 2.09078 2.09064 2.08005 2.07994 2.07563 2.07482 1.70855 1.85122 2.20163 2.23021 1.82587 2.04548 2.03888 1.84165 2.28225 2.15928 1.92748 2.27285 2.08285 2.12193 2.11990 2.04136 2.09824 2.06420 2.12075 2.04796 2.12490 2.11032 2.11778 2.18693 1.97847 2.11416 2.04533 2.12369 1.90945 1.92107 1.94294 1.88772 1.89766 1.90401 2.11303 2.06200 2.10816 2.15084 2.03742 2.09492 1.94197 1.94232 1.90943 1.86984 1.89902 1.90011 1.84003 1.90795 1.90159 1.94596 1.94843 1.91770 -3.04062 0.10472 -3.09151 1.09784 -0.99805 -0.01196 3.13239 -3.13727 0.00708 -3.12655 0.01171 -0.00160 3.13666 -2.89698 -0.82501 1.28845 0.26441 2.33638 -1.83334 -0.00211 3.14143 3.13216 -0.00595 3.14014 -0.00082 -0.00027 3.14138 -0.00095 -3.14152 -0.00014 3.14150 0.00904 -3.13425 -3.13506 0.00483 3.13480 -0.01021 -0.00360 3.13458 -0.00482 3.13617 3.13886 -0.00333 0.00149 -3.14116 -3.13950 0.00103 3.14065 0.00089 0.00010 -3.13967 0.00108 3.14077 -3.13713 0.00255 0.00080 -3.14084 -3.14086 0.00069 2.08917 -2.11006 -0.00966 -1.05237 1.03159 3.13199 -0.00003 0.00006 0.00011 -0.00013 0.00001 0.00008 -0.00006 -0.00002 -0.00002 -0.00002 -0.00007 0.00003 0.00000 0.00000 -0.00008 0.00001 -0.00015 -0.00004 0.00000 0.00008 -0.00001 -0.00005 -0.00003 -0.00004 -0.00001 -0.00003 -0.00004 0.00000 -0.00005 -0.00003 0.00000 -0.00001 -0.00001 0.00017 -0.00016 -0.00001 0.00001 0.00002 -0.00003 0.00009 -0.00006 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00003 -0.00009 0.00001 0.00008 0.00002 0.00003 -0.00005 0.00011 0.00004 -0.00013 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00011 -0.00004 0.00001 0.00001 0.00002 0.00009 0.00005 0.00005 0.00001 -0.00004 -0.00010 0.00001 -0.00005 -0.00001 0.00007 0.00005 -0.00006 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00006 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00002 -0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00024 -0.00043 -0.00008 0.00009 -0.00001 -0.00011 0.00007 0.00004 -0.00001 0.00004 0.00003 0.00002 0.00000 0.00002 -0.00003 0.00005 0.00000 0.00003 -0.00001 -0.00011 -0.00003 0.00008 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00004 0.00003 0.00002 -0.00008 0.00000 -0.00005 0.00005 0.00001 0.00006 0.00008 0.00003 -0.00006 0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00005 0.00005 0.00000 -0.00003 -0.00004 0.00007 0.00000 0.00003 -0.00004 0.00001 -0.00008 0.00007 -0.00006 -0.00012 0.00016 0.00013 0.00006 -0.00017 -0.00002 0.00009 -0.00008 -0.00006 0.00010 -0.00005 0.00004 -0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00015 0.00020 -0.00013 -0.00015 -0.00008 -0.00101 0.00103 -0.00035 -0.00030 -0.00042 0.00195 0.00091 0.00123 0.00019 -0.00018 -0.00200 0.00051 -0.00130 0.00272 0.00278 0.00259 0.00187 0.00192 0.00174 0.00021 -0.00042 -0.00079 0.00111 0.00044 -0.00029 -0.00006 0.00021 -0.00030 -0.00033 -0.00004 -0.00012 -0.00139 -0.00084 -0.00044 0.00011 0.00100 0.00107 -0.00021 -0.00013 0.00007 0.00076 -0.00061 0.00009 0.00049 0.00051 -0.00021 -0.00019 0.00011 0.00022 0.00009 0.00019 0.00011 0.00000 0.00003 -0.00008 0.00024 0.00032 -0.00004 0.00004 -0.00001 -0.00005 -0.00006 0.00025 0.00022 0.00021 0.00040 0.00057 0.00026 -0.00032 0.00000 0.00025 -0.00020 -0.00005 -0.00003 -0.00005 -0.00010 0.00005 0.00001 -0.00003 -0.00007 -0.00010 -0.00010 -0.00009 0.00001 0.00027 -0.00001 -0.00016 -0.00001 -0.00001 -0.00003 -0.00006 -0.00007 0.00000 -0.00011 -0.00006 -0.00001 0.00003 -0.00001 0.00045 -0.00043 -0.00007 -0.00006 -0.00011 -0.00009 0.00027 -0.00018 -0.00004 -0.00003 0.00008 0.00001 0.00000 0.00000 0.00010 -0.00009 -0.00001 0.00012 0.00009 -0.00020 -0.00020 -0.00001 0.00021 0.00000 0.00022 -0.00022 0.00019 0.00017 -0.00037 -0.00007 -0.00032 0.00040 0.00002 -0.00015 0.00013 0.00006 -0.00015 0.00009 -0.00004 0.00006 0.00008 0.00012 -0.00014 -0.00008 -0.00011 -0.00008 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0.00005 -0.00004 -0.00001 0.00009 0.00005 -0.00013 -0.00020 0.00002 0.00017 0.00001 0.00013 -0.00015 0.00013 0.00004 -0.00021 0.00006 -0.00027 0.00024 0.00000 -0.00005 0.00006 0.00001 -0.00005 0.00004 0.00000 0.00003 0.00007 0.00009 -0.00012 -0.00008 -0.00008 0.00007 -0.00016 0.00005 0.00009 0.00002 -0.00422 -0.00273 0.00381 0.00375 0.00379 0.00235 0.00131 0.00072 -0.00031 -0.00110 -0.00243 0.00057 -0.00076 -0.00073 -0.00055 -0.00036 -0.00271 -0.00253 -0.00234 0.00022 -0.00047 -0.00002 0.00137 0.00026 -0.00013 0.00020 0.00042 0.00013 0.00014 -0.00006 0.00002 -0.00165 -0.00105 -0.00071 -0.00011 0.00090 0.00052 -0.00030 -0.00067 0.00082 0.00119 0.00008 0.00045 -0.00004 -0.00005 -0.00042 -0.00042 0.00002 0.00038 0.00003 0.00039 0.00033 -0.00005 0.00070 0.00032 -0.00011 -0.00020 -0.00033 -0.00042 -0.00035 -0.00022 -0.00025 -0.00013 0.00000 -0.00003 3.41127 3.56075 2.65573 2.65469 2.76876 2.65966 2.53730 2.61745 2.55750 2.62680 2.54351 2.69960 2.68538 2.70475 2.75107 2.71386 2.63884 2.06885 2.06721 2.08229 2.08587 2.08809 2.72532 2.85577 2.07240 2.09074 2.09059 2.08006 2.07987 2.07560 2.07483 1.70850 1.85121 2.20203 2.22983 1.82582 2.04548 2.03885 1.84159 2.28246 2.15913 1.92746 2.27282 2.08291 2.12194 2.11988 2.04137 2.09829 2.06416 2.12074 2.04805 2.12494 2.11019 2.11758 2.18695 1.97864 2.11417 2.04547 2.12355 1.90959 1.92111 1.94273 1.88778 1.89740 1.90425 2.11302 2.06195 2.10822 2.15085 2.03737 2.09496 1.94197 1.94236 1.90950 1.86993 1.89890 1.90003 1.83995 1.90802 1.90143 1.94601 1.94852 1.91771 -3.04483 0.10199 -3.08770 1.10159 -0.99427 -0.00962 3.13370 -3.13655 0.00677 -3.12766 0.00928 -0.00104 3.13591 -2.89771 -0.82556 1.28809 0.26170 2.33385 -1.83568 -0.00189 3.14095 3.13214 -0.00458 3.14040 -0.00095 -0.00007 -3.14138 -0.00082 -3.14138 -0.00020 3.14152 0.00739 -3.13530 -3.13577 0.00472 3.13570 -0.00968 -0.00390 3.13391 -0.00400 3.13736 3.13894 -0.00288 0.00145 -3.14121 -3.13992 0.00061 3.14067 0.00127 0.00013 -3.13928 0.00141 3.14072 -3.13643 0.00288 0.00069 -3.14104 -3.14119 0.00027 2.08881 -2.11028 -0.00991 -1.05250 1.03159 3.13196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000045 0.008396 0.001430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.623709e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 12 13 13 13 14 14 15 16 16 16 17 17 17 11 17 6 11 13 7 11 8 14 9 15 7 10 8 9 12 12 18 19 20 21 22 15 16 23 24 25 26 27 28 29 1.8051 1.8842 1.4053 1.4049 1.4652 1.4074 1.3427 1.3851 1.3534 1.39 1.346 1.4285 1.421 1.4313 1.4559 1.4361 1.3965 1.0948 1.0939 1.1018 1.1038 1.105 1.4422 1.5112 1.0967 1.1064 1.1063 1.1007 1.1007 1.0984 1.0979 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 6 6 11 7 8 9 2 2 7 3 3 6 4 4 7 5 5 8 6 6 12 1 1 2 9 9 10 2 2 2 20 20 21 4 4 15 5 5 14 14 14 14 24 24 25 1 1 1 27 27 28 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 11 13 13 11 14 15 7 10 10 6 8 8 7 9 9 8 12 12 12 18 18 2 3 3 10 19 19 20 21 22 21 22 22 15 16 16 14 23 23 24 25 26 25 26 26 27 28 29 28 29 29 97.8929 106.0672 126.1439 127.7814 104.6147 117.1975 116.8192 105.5189 130.7631 123.7178 110.4365 130.2248 119.3386 121.5774 121.4612 116.9614 120.2203 118.2699 121.5098 117.3395 121.7477 120.9125 121.3397 125.3021 113.3579 121.1325 117.1889 121.6785 109.4036 110.0692 111.3221 108.1585 108.7281 109.0918 121.0675 118.1439 120.7886 123.2343 116.7357 120.03 111.2668 111.2869 109.4024 107.1341 108.806 108.8682 105.426 109.3174 108.9529 111.4953 111.6366 109.8759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 11 11 11 11 11 13 13 6 6 13 13 6 6 6 11 11 11 11 11 7 7 14 14 8 8 15 15 9 9 2 2 10 10 2 2 7 7 3 3 6 6 4 4 7 7 5 5 8 8 6 6 18 18 4 4 16 16 4 4 4 15 15 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 17 17 17 6 6 6 6 11 11 11 11 13 13 13 13 13 13 7 7 11 11 8 8 14 14 9 9 15 15 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 2 3 27 28 29 7 10 7 10 1 3 1 3 20 21 22 20 21 22 6 8 1 2 7 9 15 16 8 12 14 23 3 8 3 8 12 18 12 18 4 9 4 9 5 12 5 12 10 19 10 19 9 19 9 19 5 23 5 23 24 25 26 24 25 -174.2145 6.0001 -177.1302 62.9014 -57.1843 -0.6855 179.4725 -179.7524 0.4056 -179.1384 0.6709 -0.0918 179.7175 -165.9848 -47.2697 73.8225 15.1497 133.8649 -105.0429 -0.1208 179.9904 179.4594 -0.341 179.9168 -0.0472 -0.0153 -180.012 -0.0544 -179.9956 -0.0078 179.9947 0.518 -179.5795 -179.6259 0.2766 179.6106 -0.5848 -0.2064 179.5982 -0.276 179.6895 179.8436 -0.1909 0.0854 -179.9754 -179.8802 0.0591 179.9462 0.0507 0.0058 -179.8897 0.062 179.9527 -179.7444 0.1463 0.0456 -179.957 -179.9578 0.0396 119.7005 -120.8976 -0.5534 -60.2962 59.1057 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.22019999999986 AuxInfo=1/0/N:16,13,17,12,10,15,14,9,6,8,7,11,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:29SNN2N2N2C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s4s7;s5s8;s6;s1s2s3;s9s10;s2;s4;s5s14;s14;s1;s10;s12;s13;s13;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.749236 0.000000 2.761953 2.293097 0.000000 5.834899 4.721923 3.084616 0.000000 7.615080 5.547639 5.004783 2.843404 0.000000 3.917552 1.402122 2.319994 3.753000 4.168267 0.000000 3.891567 2.262729 1.397962 2.462255 3.724493 1.435380 0.000000 5.265378 3.618496 2.577211 1.381155 2.444786 2.473833 1.434399 0.000000 6.305591 4.163828 3.802753 2.449255 1.384163 2.785224 2.446538 1.433560 0.000000 5.270714 2.576151 3.676023 4.286950 3.683240 1.424674 2.511741 2.906234 2.449426 0.000000 1.739112 1.409588 1.349972 4.357783 5.897212 2.250490 2.188848 3.602413 4.572858 3.657057 0.000000 6.291327 3.748790 4.219427 3.775426 2.425514 2.392074 2.845397 2.513550 1.445329 1.364929 4.581874 0.000000 3.202559 1.464537 3.701300 6.156598 6.677999 2.565442 3.695171 4.986088 5.309394 3.226589 2.568421 4.572109 0.000000 7.172077 5.913208 4.417488 1.338602 2.429480 4.800879 3.661673 2.328691 2.742534 5.030575 5.668576 4.187854 7.307507 0.000000 7.969211 6.258980 5.229461 2.426202 1.330173 4.963449 4.161360 2.729909 2.324415 4.772042 6.330103 3.635268 7.528116 1.446819 0.000000 8.043458 7.155977 5.378857 2.434873 3.775047 6.155505 4.897124 3.697937 4.231973 6.496874 6.706207 5.677274 8.591022 1.489962 2.545604 0.000000 1.802221 4.111970 3.019769 5.677692 7.974753 4.952280 4.402110 5.532579 6.811512 6.374111 2.763872 7.151735 4.886072 6.979112 8.035781 7.545016 0.000000 5.638386 2.895826 4.499349 5.373732 4.572806 2.180866 3.485929 3.992826 3.449122 1.086990 4.199066 2.148941 3.022790 6.096289 5.745264 7.570085 6.952325 0.000000 7.321767 4.699764 5.312180 4.620585 2.604344 3.404400 3.936616 3.474618 2.172733 2.150195 5.633069 1.092808 5.337776 4.787559 3.930190 6.246003 8.235128 2.514983 0.000000 2.974700 2.125592 4.081266 6.747318 7.467267 3.356199 4.319189 5.663009 6.097372 4.109806 2.832238 5.430191 1.107903 7.945922 8.258503 9.166821 4.656133 3.910322 6.206775 0.000000 4.274254 2.127373 4.404061 6.465843 6.517521 2.721959 4.072837 5.181802 5.209809 2.868672 3.451066 4.222001 1.103950 7.498376 7.512104 8.868802 5.908170 2.334976 4.809935 1.786771 0.000000 3.345524 2.127365 4.153639 6.663062 7.222558 3.196468 4.245169 5.530647 5.869938 3.821049 2.994541 5.136556 1.107236 7.819837 8.059929 9.077436 5.099261 3.566702 5.869868 1.793623 1.791372 0.000000 9.056215 7.340354 6.309176 3.408629 2.079231 6.026283 5.256756 3.825172 3.314998 5.729253 7.424336 4.503556 8.586158 2.212058 1.095419 2.769829 9.070517 6.648398 4.597626 9.326095 8.522319 9.112778 0.000000 8.731535 7.811863 6.082606 3.167860 4.123212 6.780981 5.568975 4.343559 4.735390 7.042443 7.394900 6.153391 9.228248 2.150513 2.864471 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7.843880 6.644819 1.790228 0.000000 2.434707 4.301523 2.741967 5.056644 7.515855 4.910218 4.122775 5.089534 6.440254 6.321239 2.899014 6.947061 5.281557 6.319890 7.456386 6.783809 1.102540 7.014727 8.038389 5.266422 6.278243 5.428750 8.459758 7.418902 7.508825 6.068925 1.788351 1.769456 0.000000 0.7906203 0.2666268 0.2003126 -9.98699 -9.95622 -9.95140 -9.94718 -9.94557 -9.94167 -9.93526 -9.93382 -9.92340 -9.92066 -9.90839 -9.88789 -7.71316 -5.73660 -5.73009 -5.72224 -0.95074 -0.89925 -0.83402 -0.82612 -0.78299 -0.75523 -0.71301 -0.68154 -0.66876 -0.65030 -0.62684 -0.58884 -0.56382 -0.54860 -0.52663 -0.49992 -0.48202 -0.46104 -0.44303 -0.43894 -0.42861 -0.40736 -0.39800 -0.39353 -0.38967 -0.38310 -0.38207 -0.37348 -0.37140 -0.35194 -0.34734 -0.34122 -0.32930 -0.30595 -0.30081 -0.29458 -0.26154 -0.24038 -0.23365 -0.22113 -0.21392 -0.18478 -0.18415 -0.08523 -0.05500 -0.02735 0.00234 0.01319 0.03790 0.04126 0.06797 0.08759 0.10344 0.11004 0.11236 0.12457 0.12708 0.13186 0.13508 0.14966 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74099 1.22743 0.97681 1.00785 1.08308 0.79208 1.79562 1.79199 1.81046 0.21100 0.21094 0.20898 0.66948 0.63081 0.85448 0.48754 0.30714 0.90725 1.15917 0.83103 0.82395 0.71201 0.97400 0.96490 1.15127 0.07017 0.06410 0.41432 1.15977 0.83028 0.88297 0.76962 0.89009 1.12787 0.90038 -0.14969 0.27528 0.29379 1.15977 0.83024 0.89165 0.75542 0.99665 1.10764 0.81783 -0.04517 0.19294 0.26513 1.15977 0.83026 0.89011 0.75527 0.98658 1.13230 0.80141 -0.00235 0.15596 0.27771 1.17431 0.81392 0.75908 0.31958 0.80399 0.95607 0.84062 -0.07614 -0.10044 0.21552 1.17428 0.81382 0.75673 0.43154 0.91837 0.85655 0.83613 -0.03616 0.11971 0.22642 1.17431 0.81381 0.76224 0.40277 0.92414 0.88291 0.79580 -0.03325 0.12343 0.21924 1.17433 0.81388 0.76241 0.39498 0.86436 0.93090 0.79986 -0.00016 -0.01046 0.22216 1.17431 0.81407 0.74928 0.51766 0.93626 0.92133 0.78983 0.09529 0.10184 0.25232 1.17431 0.81414 0.77288 0.47906 0.91289 0.81499 0.86255 0.03772 0.11716 0.24781 1.17436 0.81400 0.75307 0.55318 0.93174 0.92677 0.76696 0.02338 0.15498 0.23003 1.17421 0.81441 0.73209 0.72182 0.85939 0.87398 0.96740 0.13877 0.14321 0.21455 1.17443 0.81411 0.77465 0.34691 0.88176 0.93179 0.74555 -0.09238 -0.02770 0.21761 1.17438 0.81413 0.76737 0.51466 0.95597 0.87895 0.76485 0.21536 0.13508 0.21920 1.17415 0.81430 0.72497 0.72381 0.93330 0.89459 0.92538 0.22210 0.18402 0.20285 1.17419 0.81436 0.72723 0.81350 0.96586 0.80027 0.97016 0.19966 0.11944 0.25844 0.51807 0.24523 0.51169 0.22960 0.50603 0.23957 0.50961 0.25128 0.50812 0.23839 0.51646 0.23566 0.50893 0.26046 0.50898 0.26062 0.50498 0.23530 0.50637 0.24482 0.50635 0.21281 0.50064 0.19687 -2.8735 -1.0178 -0.3742 3.0713 -88.9975 -94.8808 -108.6888 9.7967 1.6014 -1.0591 8.5249 2.6416 -11.1664 9.7967 1.6014 -1.0591 98.8709 -40.4463 14.1430 -12.9642 29.1376 -0.8163 35.5205 -8.5928 1.0766 5.1786 -4857.5923 -1690.2477 -142.8380 180.4541 -41.2189 21.9683 23.6803 -61.8140 25.0220 -979.1726 -891.5065 -346.0957 -7.0793 -5.4857 30.4132 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 0 232.22019999999986 AuxInfo=1/0/N:16,13,17,12,10,15,14,9,6,8,7,11,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:29SNN2N2N2C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s4s7;s5s8;s6;s1s2s3;s9s10;s2;s4;s5s14;s14;s1;s10;s12;s13;s13;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.805379 0.000000 2.804039 2.296223 0.000000 5.856855 4.710024 3.067282 0.000000 7.684487 5.563309 5.026231 2.878483 0.000000 3.978855 1.405256 2.329234 3.747265 4.181173 0.000000 3.943341 2.256026 1.407359 2.458330 3.741626 1.428530 0.000000 5.308655 3.612209 2.575067 1.385099 2.467574 2.468391 1.431300 0.000000 6.374242 4.173945 3.824719 2.478493 1.390048 2.791799 2.461229 1.455856 0.000000 5.323542 2.569396 3.686617 4.304360 3.713095 1.421035 2.512716 2.919389 2.467059 0.000000 1.805085 1.404924 1.342747 4.330948 5.903134 2.245301 2.176522 3.585203 4.576396 3.646367 0.000000 6.366638 3.767249 4.241732 3.790683 2.426047 2.406701 2.855842 2.523389 1.436134 1.396468 4.589948 0.000000 3.264042 1.465171 3.708402 6.143326 6.682412 2.559347 3.685500 4.975198 5.306724 3.199073 2.577356 4.575947 0.000000 7.209182 5.914073 4.414902 1.353390 2.453447 4.804350 3.667634 2.337468 2.763783 5.056449 5.655809 4.199838 7.305148 0.000000 8.008946 6.257288 5.223500 2.434340 1.346010 4.962498 4.159163 2.730697 2.330729 4.797244 6.313051 3.640141 7.521100 1.442177 0.000000 8.075259 7.167575 5.380972 2.458641 3.820853 6.173953 4.916959 3.723280 4.274556 6.541070 6.700624 5.710687 8.601619 1.511221 2.568046 0.000000 1.884194 4.145934 2.946260 5.532459 7.907014 4.948194 4.347363 5.440384 6.760021 6.368583 2.782555 7.134464 4.978648 6.842295 7.913547 7.382156 0.000000 5.714977 2.917713 4.530902 5.399154 4.596999 2.203454 3.503666 4.014147 3.464165 1.094819 4.215499 2.172467 3.017568 6.126429 5.771087 7.619666 6.994572 0.000000 7.398173 4.719244 5.335576 4.643287 2.606470 3.419567 3.948457 3.489406 2.166753 2.179739 5.642170 1.093922 5.341403 4.806579 3.945893 6.287762 8.222262 2.533399 0.000000 2.736257 2.105554 4.008445 6.754745 7.598204 3.425216 4.328024 5.705830 6.211211 4.238816 2.707736 5.592334 1.101816 7.991623 8.345643 9.199550 4.572637 4.097213 6.396972 0.000000 4.142739 2.115440 4.340718 6.478167 6.665240 2.812442 4.083182 5.231171 5.339934 3.064434 3.349433 4.429179 1.103815 7.548635 7.612167 8.907126 5.792961 2.643299 5.055054 1.786184 0.000000 3.837514 2.131938 4.276665 6.570821 6.928512 2.993965 4.165058 5.374487 5.588760 3.407365 3.213438 4.760484 1.105009 7.684131 7.822455 9.004624 5.570824 3.072975 5.432309 1.793566 1.799265 0.000000 9.096078 7.340486 6.303754 3.417559 2.083889 6.026996 5.255814 3.827225 3.318434 5.756735 7.408375 4.507570 8.580899 2.205811 1.096674 2.786477 8.942322 6.675177 4.612409 9.424173 8.634109 8.858459 0.000000 8.767749 7.828375 6.089723 3.195865 4.169486 6.803886 5.592965 4.372651 4.779463 7.091490 7.394019 6.189653 9.244953 2.172740 2.891095 1.106391 8.085435 8.149314 6.679732 9.884637 9.594854 9.540237 2.849444 0.000000 8.786649 7.835088 6.103787 3.202965 4.163681 6.809809 5.601538 4.377747 4.778849 7.094076 7.406925 6.188953 9.251415 2.172938 2.883439 1.106321 8.068534 8.152339 6.676636 9.846198 9.458474 9.729097 2.835820 1.780243 0.000000 7.565580 7.040658 5.028153 2.520062 4.596807 6.224842 4.857947 3.902424 4.773118 6.818058 6.370861 6.182609 8.502647 2.144889 3.467545 1.100717 6.663645 7.912546 6.894916 8.985890 8.900271 8.947565 3.845839 1.794671 1.795311 0.000000 2.421753 5.038701 4.036571 6.593639 9.004903 5.960454 5.434163 6.538078 7.856189 7.375978 3.740564 8.198546 5.679488 7.886397 8.991205 8.344036 1.100656 7.937440 9.281899 5.105559 6.514143 6.229175 10.009642 9.025602 9.022933 7.562726 0.000000 2.475045 4.293765 2.895685 5.205387 7.623943 4.939102 4.225259 5.202225 6.536382 6.328018 2.968155 6.995600 5.232284 6.474960 7.570142 6.965485 1.098379 7.013189 8.076809 4.884888 5.887827 5.979497 8.574733 7.774262 7.531349 6.240585 1.817649 0.000000 2.469716 4.289335 2.732535 5.006950 7.491687 4.888781 4.103935 5.053361 6.420187 6.290058 2.907971 6.924796 5.285647 6.279061 7.404567 6.743149 1.097949 7.006163 8.013997 5.057292 6.166784 5.737621 8.405782 7.344662 7.521966 6.000712 1.818819 1.797761 0.000000 0.7715240 0.2678297 0.1996252 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7585 LenP2D= 24785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.04D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1080.29762850755 -1080.29577662261 0.001851884937 -1080.47736208709 -0.181585464479 -1080.50579567900 -0.028433591913 -1080.55077780512 -0.044982126114 -1080.55562386513 -0.004846060016 -1080.55606273442 -0.000438869282 -1080.55614728904 -0.000084554630 -1080.55615860765 -0.000011318602 -1080.55616090085 -0.000002293206 -1080.55616088663 0.000000014223 -1080.55616112803 -0.000000241402 -1080.55616135980 -0.000000231767 -1080.55616138030 -0.000000020498 -1080.55616138112 -0.000000000829 -1080.55616138136 -0.000000000231 -1080.55616138137 -0.000000000019 -1080.55616138 17 1.076702607670e+03 -5.009557730145e+03 1.614369608046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13052773e+00 -4.00430068e-01 -1.47228707e-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 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.036406867 -0.014656657 0.005323212 -0.000929425 -0.000726989 -0.000934097 -0.005075297 0.005950428 -0.000466075 -0.010886873 0.004895789 -0.000188624 0.000848161 -0.014204532 0.000205363 0.007152457 0.004118822 0.000294280 -0.004247680 -0.007725145 -0.000241158 -0.007875697 0.006160723 -0.000210991 0.000349328 -0.014761270 0.000176332 -0.029590429 0.003881098 -0.000419203 0.033024282 -0.009472513 -0.000654511 0.028364646 0.004365119 0.000279782 -0.005779901 -0.001226052 0.000916158 0.006484567 -0.006769879 0.000149529 0.000538521 0.011550890 -0.000111536 0.000556148 0.014900483 -0.000111151 0.015634936 0.028527038 -0.004159127 -0.000605710 -0.006252510 0.000194511 0.001159080 -0.000103674 -0.000003995 0.002244086 0.000846320 0.001225896 0.002015202 0.002905887 0.000018358 0.000363124 -0.000298722 -0.000830297 0.000773670 -0.000176473 0.000006130 0.004477650 -0.000603814 0.002682290 0.004579112 -0.000663089 -0.002548741 -0.001881558 -0.004027112 0.000007382 -0.004290108 -0.001764737 0.000823512 -0.000111846 -0.001569023 -0.002369868 -0.000883579 -0.003100407 0.000946637 0.036406867 0.009015267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1080.56192980849 -1080.56358556311 -0.001655754619 -1080.56358527246 0.000000290648 -1080.56363386122 -0.000048588759 -1080.56363367189 0.000000189326 -1080.56363411444 -0.000000442543 -1080.56363427727 -0.000000162838 -1080.56363432183 -0.000000044561 -1080.56363432246 -0.000000000631 -1080.56363432265 -0.000000000181 -1080.56363432268 -0.000000000036 -1080.56363432266 0.000000000024 -1080.56363432 12 1.076308942457e+03 -4.997398662510e+03 1.608536171482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.109111 -14.071763 -14.009400 -14.002618 -13.994614 -9.990776 -9.955796 -9.953064 -9.950446 -9.948610 -9.944867 -9.937501 -9.936291 -9.926063 -9.925371 -9.912493 -9.891593 -7.710394 -5.733871 -5.728369 -5.719492 -0.952192 -0.894775 -0.834113 -0.825639 -0.777537 -0.738959 -0.710493 -0.680519 -0.667380 -0.648338 -0.621232 -0.588941 -0.564644 -0.548016 -0.527528 -0.499281 -0.481039 -0.458534 -0.441289 -0.439744 -0.427512 -0.399045 -0.395759 -0.393890 -0.386370 -0.383327 -0.379234 -0.372916 -0.362306 -0.351072 -0.348024 -0.343679 -0.331816 -0.306866 -0.300532 -0.294613 -0.261201 -0.237885 -0.237273 -0.225449 -0.214331 -0.188229 -0.188016 -0.090758 -0.057221 -0.028695 -0.015435 0.009703 0.018722 0.037207 0.068242 0.087979 0.094352 0.106029 0.117428 0.121877 0.127083 0.129596 0.131597 0.143772 0.153483 0.158966 0.161356 0.173116 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22.724300 22.779343 31.493690 31.539090 31.563376 31.575471 191.715116 121.096070 22.044982 22.045940 22.045556 22.046241 15.954898 15.957348 15.952955 15.956091 15.953168 15.953772 15.954314 15.951705 15.956339 15.954954 15.954376 15.955359 18.392453 17.452131 17.460576 17.473187 1.797957 1.783592 2.016154 2.068626 1.620976 1.886544 1.638720 1.714324 1.675037 1.599628 1.625338 1.737244 1.712568 1.691591 1.687247 1.643651 1.453603 1.539266 1.486792 1.072682 1.365443 1.472792 1.010323 1.331288 1.019040 1.319973 1.340723 1.035445 1.479397 1.132694 1.382673 1.263256 1.582804 1.878054 1.212118 1.382865 1.474821 1.566115 1.928167 1.960677 1.475213 1.697145 1.879490 1.761034 1.605751 1.730931 1.874370 1.914978 2.549893 1.867930 1.543040 1.290872 1.335905 1.115228 1.250360 1.067657 1.579318 1.533333 1.645794 1.163571 1.226699 1.417560 1.211071 1.253021 1.397553 1.469341 1.122180 1.599531 1.461416 1.316807 1.972709 1.520130 1.345389 1.234336 1.357953 1.574856 1.597043 1.603855 2.030241 1.309896 2.128123 2.087328 1.697660 1.544171 1.521491 1.808552 1.660431 1.606443 2.171257 1.825438 1.359834 1.542658 2.023465 1.744810 2.036010 2.224377 1.507580 2.042697 2.069281 1.560926 2.099933 2.465695 2.537307 1.767267 1.922073 2.446045 2.905751 3.082547 2.418317 2.273039 2.082516 2.709571 1.974321 2.219518 2.473413 3.408902 2.310171 2.554736 2.696656 2.113031 2.680033 2.292641 2.104914 2.174377 2.091673 2.016902 2.205632 2.655522 2.505531 2.861458 2.704315 2.919684 3.113079 2.726843 2.696698 2.888977 2.606370 2.802640 2.737445 2.662212 2.649319 2.561986 2.579828 2.542396 2.738757 2.917914 2.694976 3.042380 2.725942 2.744158 2.732216 2.925116 2.818990 2.786335 2.610808 3.555425 3.305246 4.164539 4.176700 4.150826 13.839615 13.884510 13.880676 29.798557 57.411375 57.415778 57.403052 57.392765 57.392674 57.406499 57.404289 57.414150 57.386931 57.390673 57.399810 57.384035 80.071046 80.067826 80.066719 80.068312 495.289589 1.076308942457D+03 PT2321S 2017-10-14T16:13:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S N N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.286074 -0.164920 0.019635 0.027898 0.012995 0.293495 -0.097393 -0.065406 0.047751 -0.352200 -0.233514 -0.328474 -0.639830 0.233279 -0.439949 -0.799473 -0.843109 0.236699 0.258705 0.254397 0.239112 0.253489 0.247880 0.230610 0.230397 0.259716 0.248815 0.280838 0.302485 0.00000 -9.99078 -9.95580 -9.95306 -9.95045 -9.94861 -9.94487 -9.93750 -9.93629 -9.92606 -9.92537 -9.91249 -9.89159 -7.71039 -5.73387 -5.72837 -5.71949 -0.95219 -0.89478 -0.83411 -0.82564 -0.77754 -0.73896 -0.71049 -0.68052 -0.66738 -0.64834 -0.62123 -0.58894 -0.56464 -0.54802 -0.52753 -0.49928 -0.48104 -0.45853 -0.44129 -0.43974 -0.42751 -0.39905 -0.39576 -0.39389 -0.38637 -0.38333 -0.37923 -0.37292 -0.36231 -0.35107 -0.34802 -0.34368 -0.33182 -0.30687 -0.30053 -0.29461 -0.26120 -0.23788 -0.23727 -0.22545 -0.21433 -0.18823 -0.18802 -0.09076 -0.05722 -0.02870 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22.59733 22.61923 22.64445 22.64943 22.72430 22.77934 31.49369 31.53909 31.56338 31.57547 191.71512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10911 -14.07176 -14.00940 -14.00262 -13.99461 -9.99078 -9.95580 -9.95306 -9.95045 -9.94861 -9.94487 -9.93750 -9.93629 -9.92606 -9.92537 -9.91249 -9.89159 -7.71039 -5.73387 -5.72837 -5.71949 -0.95219 -0.89478 -0.83411 -0.82564 -0.77754 -0.73896 -0.71049 -0.68052 -0.66738 -0.64834 -0.62123 -0.58894 -0.56464 -0.54802 -0.52753 -0.49928 -0.48104 -0.45853 -0.44129 -0.43974 -0.42751 -0.39905 -0.39576 -0.39389 -0.38637 -0.38333 -0.37923 -0.37292 -0.36231 -0.35107 -0.34802 -0.34368 -0.33182 -0.30687 -0.30053 -0.29461 -0.26120 -0.23788 -0.23727 -0.22545 -0.21433 -0.18823 -0.18802 -0.09076 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74104 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0.228531 0.258656 0.237302 0.286724 0.297719 0.00000 -1.01088207e+00 -4.41945098e-01 -8.81863949e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5694 -1.1233 -0.2241 2.8132 -90.8395 -94.6860 -109.0850 10.7091 0.9617 -0.7554 7.3640 3.5175 -10.8815 10.7091 0.9617 -0.7554 109.8272 -41.6141 18.4614 -9.7345 24.8585 1.1813 38.6628 -9.3761 3.1801 4.6642 -4866.2987 -1738.8691 -147.8425 198.8968 -67.4858 18.2285 35.4682 -86.2523 43.0437 -992.1584 -901.3887 -349.9110 0.5918 -12.5712 30.8998 0 -1080.5636343 4.689E-9 7.657E-5 5.474952,2.6151918,-8.0901438,7.9619167,0.7150038,-0.5616054 C01 [X(C12H12N4S1)] -1.0108821 -0.4419451 -0.0881864 @ -0.000018514 -0.000107911 -0.000051681 -0.000026511 0.000029368 0.000431642 -0.000137518 0.000051808 0.000035717 0.000026205 -0.000026113 -0.000002769 -0.000000138 0.000069494 -0.000014715 0.000019996 -0.000058391 -0.000207296 0.000107091 -0.000058578 0.000075593 0.000024704 -0.000024896 0.000060058 -0.000014412 0.000083143 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AuxInfo=1/0/N:16,13,17,12,10,15,14,9,6,8,7,11,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:29SNN2N2N2C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s4s7;s5s8;s6;s1s2s3;s9s10;s2;s4;s5s14;s14;s1;s10;s12;s13;s13;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000184017 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.22019999999986 0 1 AuxInfo=1/0/N:16,13,17,12,10,15,14,9,6,8,7,11,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:29SNN2N2N2C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s4s7;s5s8;s6;s1s2s3;s9s10;s2;s4;s5s14;s14;s1;s10;s12;s13;s13;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27629.inp" -scrdir="/scratch/" chk=000184017-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 000184017 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000459 0.000083 0.055712 0.012877 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.506573e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1231.9899075072 202 468 202 64 64 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 29 29 29 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 0 232.22019999999986 AuxInfo=1/0/N:16,13,17,12,10,15,14,9,6,8,7,11,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:29SNN2N2N2C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s4s7;s5s8;s6;s1s2s3;s9s10;s2;s4;s5s14;s14;s1;s10;s12;s13;s13;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.805379 0.000000 2.804039 2.296223 0.000000 5.856855 4.710023 3.067282 0.000000 7.684487 5.563308 5.026232 2.878484 0.000000 3.978855 1.405256 2.329234 3.747266 4.181173 0.000000 3.943341 2.256026 1.407359 2.458329 3.741626 1.428530 0.000000 5.308655 3.612210 2.575067 1.385099 2.467574 2.468392 1.431300 0.000000 6.374242 4.173945 3.824719 2.478492 1.390048 2.791800 2.461229 1.455856 0.000000 5.323542 2.569396 3.686617 4.304360 3.713095 1.421035 2.512716 2.919390 2.467060 0.000000 1.805085 1.404924 1.342747 4.330948 5.903134 2.245300 2.176522 3.585203 4.576396 3.646367 0.000000 6.366638 3.767249 4.241732 3.790682 2.426047 2.406701 2.855841 2.523389 1.436134 1.396468 4.589948 0.000000 3.264041 1.465170 3.708401 6.143325 6.682412 2.559346 3.685500 4.975198 5.306724 3.199073 2.577355 4.575947 0.000000 7.209183 5.914074 4.414903 1.353391 2.453448 4.804351 3.667634 2.337468 2.763783 5.056450 5.655809 4.199839 7.305148 0.000000 8.008946 6.257287 5.223500 2.434340 1.346010 4.962498 4.159163 2.730697 2.330728 4.797244 6.313051 3.640141 7.521099 1.442177 0.000000 8.075259 7.167575 5.380972 2.458641 3.820853 6.173953 4.916959 3.723280 4.274555 6.541070 6.700624 5.710687 8.601619 1.511220 2.568046 0.000000 1.884194 4.145933 2.946260 5.532458 7.907014 4.948194 4.347363 5.440384 6.760021 6.368583 2.782555 7.134463 4.978648 6.842294 7.913546 7.382156 0.000000 5.714976 2.917713 4.530902 5.399154 4.596998 2.203453 3.503665 4.014147 3.464165 1.094819 4.215498 2.172467 3.017568 6.126429 5.771086 7.619666 6.994571 0.000000 7.398174 4.719244 5.335576 4.643287 2.606469 3.419568 3.948457 3.489407 2.166754 2.179739 5.642170 1.093922 5.341403 4.806579 3.945893 6.287762 8.222262 2.533399 0.000000 2.736257 2.105555 4.008445 6.754745 7.598205 3.425216 4.328025 5.705831 6.211212 4.238816 2.707736 5.592334 1.101816 7.991624 8.345644 9.199550 4.572638 4.097213 6.396973 0.000000 4.142739 2.115440 4.340718 6.478167 6.665240 2.812441 4.083182 5.231171 5.339934 3.064433 3.349433 4.429179 1.103815 7.548635 7.612166 8.907125 5.792961 2.643298 5.055054 1.786185 0.000000 3.837514 2.131938 4.276665 6.570820 6.928511 2.993964 4.165058 5.374488 5.588760 3.407365 3.213437 4.760484 1.105009 7.684131 7.822455 9.004623 5.570824 3.072975 5.432309 1.793566 1.799265 0.000000 9.096078 7.340486 6.303754 3.417559 2.083889 6.026996 5.255814 3.827225 3.318433 5.756735 7.408375 4.507570 8.580899 2.205811 1.096674 2.786477 8.942322 6.675177 4.612409 9.424173 8.634109 8.858459 0.000000 8.767750 7.828375 6.089723 3.195865 4.169486 6.803886 5.592965 4.372650 4.779462 7.091490 7.394019 6.189652 9.244953 2.172740 2.891095 1.106392 8.085435 8.149313 6.679732 9.884638 9.594854 9.540237 2.849444 0.000000 8.786649 7.835088 6.103787 3.202965 4.163681 6.809810 5.601538 4.377747 4.778848 7.094076 7.406925 6.188953 9.251414 2.172937 2.883439 1.106320 8.068533 8.152338 6.676636 9.846198 9.458474 9.729097 2.835820 1.780243 0.000000 7.565581 7.040658 5.028153 2.520062 4.596807 6.224843 4.857947 3.902424 4.773118 6.818059 6.370861 6.182609 8.502647 2.144888 3.467546 1.100717 6.663645 7.912546 6.894917 8.985891 8.900271 8.947565 3.845839 1.794671 1.795311 0.000000 2.421754 5.038701 4.036571 6.593638 9.004903 5.960454 5.434163 6.538078 7.856189 7.375978 3.740564 8.198546 5.679488 7.886397 8.991205 8.344036 1.100656 7.937440 9.281899 5.105560 6.514144 6.229175 10.009642 9.025602 9.022932 7.562726 0.000000 2.475045 4.293765 2.895685 5.205387 7.623944 4.939102 4.225259 5.202225 6.536382 6.328018 2.968156 6.995600 5.232283 6.474960 7.570143 6.965485 1.098379 7.013188 8.076809 4.884888 5.887827 5.979497 8.574733 7.774262 7.531349 6.240585 1.817650 0.000000 2.469717 4.289335 2.732536 5.006950 7.491687 4.888782 4.103935 5.053361 6.420187 6.290058 2.907971 6.924796 5.285647 6.279060 7.404567 6.743148 1.097949 7.006163 8.013997 5.057292 6.166785 5.737621 8.405782 7.344662 7.521965 6.000712 1.818818 1.797761 0.000000 C12H12N4S 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 0 232.22019999999986 AuxInfo=1/0/N:16,13,17,12,10,15,14,9,6,8,7,11,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:29SNN2N2N2C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s4s7;s5s8;s6;s1s2s3;s9s10;s2;s4;s5s14;s14;s1;s10;s12;s13;s13;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7715240 0.2678297 0.1996252 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= 8515 NPrTT= 43170 LenC2= 7585 LenP2D= 24785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.04D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1080.31091727864 -1080.29068340905 0.020233869592 -1080.48490368149 -0.194220272443 -1080.51380931457 -0.028905633081 -1080.55779856037 -0.043989245798 -1080.56282844430 -0.005029883930 -1080.56346054558 -0.000632101284 -1080.56353934069 -0.000078795108 -1080.56355513653 -0.000015795843 -1080.56365030763 -0.000095171099 -1080.56364999069 0.000000316942 -1080.56365057780 -0.000000587106 -1080.56365072581 -0.000000148008 -1080.56365075142 -0.000000025616 -1080.56365075279 -0.000000001368 -1080.56365075307 -0.000000000275 -1080.56365075307 -0.000000000005 -1080.56365075305 0.000000000016 -1080.56365075 18 1.076308881110e+03 -4.997398602390e+03 1.608536163020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388108. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.81D-15 1.11D-09 XBig12= 7.98D+02 1.58D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 2.11D+02 2.40D+00. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 1.29D+00 1.99D-01. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 9.08D-04 3.09D-03. 68 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 1.95D-07 5.15D-05. 16 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 1.85D-11 4.19D-07. 2 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 2.90D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.008 -6.248 202.754 -0.909 0.538 79.307 562.139 -20.165 421.843 -3.140 -0.104 125.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1740.700S 2017-10-14T16:21:09.000+02:00 -88.10911 -14.07176 -14.00940 -14.00262 -13.99461 -9.99077 -9.95579 -9.95307 -9.95045 -9.94861 -9.94487 -9.93750 -9.93629 -9.92606 -9.92537 -9.91249 -9.89159 -7.71039 -5.73387 -5.72837 -5.71949 -0.95219 -0.89478 -0.83411 -0.82564 -0.77754 -0.73896 -0.71049 -0.68052 -0.66738 -0.64834 -0.62123 -0.58894 -0.56464 -0.54802 -0.52753 -0.49928 -0.48104 -0.45853 -0.44129 -0.43974 -0.42751 -0.39905 -0.39576 -0.39389 -0.38637 -0.38333 -0.37923 -0.37292 -0.36231 -0.35107 -0.34802 -0.34368 -0.33182 -0.30687 -0.30053 -0.29461 -0.26120 -0.23788 -0.23727 -0.22545 -0.21433 -0.18823 -0.18802 -0.09076 -0.05722 -0.02870 -0.01544 0.00970 0.01873 0.03721 0.06824 0.08797 0.09435 0.10603 0.11743 0.12187 0.12709 0.12960 0.13160 0.14377 0.15348 0.15896 0.16136 0.17312 0.17784 0.18680 0.19083 0.19392 0.20250 0.20647 0.21980 0.22643 0.24691 0.25142 0.25204 0.25322 0.25825 0.26011 0.27327 0.27407 0.28609 0.29102 0.30811 0.30972 0.31412 0.31791 0.32324 0.32697 0.34726 0.35291 0.35704 0.36730 0.37289 0.37629 0.38486 0.39693 0.40476 0.40767 0.41447 0.42816 0.43582 0.44130 0.44988 0.46360 0.46530 0.49090 0.50525 0.51606 0.54177 0.55409 0.56158 0.56385 0.56882 0.59600 0.60295 0.61455 0.62399 0.64302 0.65124 0.66056 0.66640 0.67400 0.71222 0.72256 0.72499 0.73898 0.77909 0.80928 0.83136 0.85502 0.86967 0.87720 0.90472 0.92453 0.94731 0.96240 0.96947 0.99121 1.01178 1.02952 1.04830 1.06243 1.06552 1.07736 1.09393 1.09569 1.12345 1.13863 1.14418 1.16420 1.20115 1.21390 1.22525 1.24801 1.27747 1.40579 1.41315 1.50278 1.52651 1.54501 5.11173 5.12472 5.20437 7.45187 22.31333 22.40868 22.46914 22.52102 22.54057 22.57852 22.59733 22.61923 22.64445 22.64943 22.72430 22.77934 31.49369 31.53909 31.56337 31.57547 191.71512 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 S N N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.212965 -0.162279 0.018641 0.014264 0.002225 0.291208 -0.097469 -0.059282 0.053224 -0.351521 -0.199226 -0.331892 -0.634036 0.234967 -0.428615 -0.786683 -0.801464 0.241073 0.258010 0.250873 0.242016 0.249255 0.245699 0.229106 0.228534 0.258658 0.237303 0.286723 0.297723 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S N N N N C C C C C C C C C C C C 0.212965 -0.162279 0.018641 0.014264 0.002225 0.291208 -0.097469 -0.059282 0.053224 -0.110448 -0.199226 -0.073882 0.108108 0.234967 -0.182916 -0.070385 0.020286 0.00000 1.00302351e+00 -4.61196228e-01 7.79076482e-02 2.88007520e+02 -6.24808159e+00 2.02753919e+02 -9.09358673e-01 5.38495124e-01 7.93067280e+01 -5.1295 -0.0020 0.0017 0.0023 5.4876 8.6157 41.8538 51.4793 69.9040 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.8524 51.4771 69.9018 77.6595 81.3861 102.8902 108.1119 128.7118 191.9055 195.2171 242.8390 246.8327 286.8209 313.2541 321.3322 343.9530 409.8695 451.7290 461.5322 487.3866 559.0348 563.7999 588.7781 623.0789 653.1211 654.8681 668.6114 706.6972 723.8327 735.8364 804.9818 820.7936 835.3736 906.1474 910.3401 955.9815 966.5156 988.3713 1002.8899 1029.7930 1045.9924 1048.6587 1092.7010 1120.6789 1133.4029 1199.0437 1210.2598 1252.7818 1279.0274 1301.8492 1317.9349 1338.7004 1349.3754 1379.1993 1385.3055 1390.2795 1402.5598 1432.7442 1442.7005 1452.1095 1456.1625 1464.3018 1466.2298 1472.9166 1483.6094 1490.8519 1530.0183 1576.7468 1603.2945 2980.9464 2989.3600 3029.9170 3058.1700 3077.0793 3106.4298 3117.1977 3120.2626 3143.8817 3158.2260 3165.9534 3172.4027 3.0020 1.0754 2.7976 3.9547 1.1481 2.1343 1.7558 3.2333 3.8387 4.3113 5.2134 3.1994 3.9803 4.2643 6.7344 6.9921 5.3319 6.5753 5.2377 6.3017 5.1077 6.7530 3.3373 7.8955 9.3731 7.3984 5.7326 6.1646 3.4171 6.4545 2.2796 6.1149 3.7648 1.3302 5.3657 1.3298 1.8117 1.1732 1.2843 2.8182 1.5945 4.8728 2.1325 1.3225 1.5287 2.5327 5.3414 2.8501 3.2216 3.7740 5.1251 2.0774 1.8474 2.9464 2.5139 1.6415 3.8726 1.0521 1.6828 1.1349 1.2715 2.2959 1.0523 1.0460 1.7497 1.5548 5.6617 7.7738 8.2650 1.0382 1.0346 1.0277 1.0971 1.1020 1.1002 1.0978 1.0924 1.0886 1.1052 1.1060 1.0965 0.0031 0.0017 0.0081 0.0141 0.0045 0.0133 0.0121 0.0316 0.0833 0.0968 0.1811 0.1148 0.1929 0.2465 0.4097 0.4874 0.5277 0.7905 0.6573 0.8820 0.9405 1.2647 0.6816 1.8060 2.3557 1.8694 1.5099 1.8139 1.0548 2.0591 0.8703 2.4272 1.5479 0.6435 2.6199 0.7161 0.9972 0.6752 0.7611 1.7609 1.0279 3.1572 1.5002 0.9786 1.1570 2.1454 4.6096 2.6355 3.1051 3.7685 5.2449 2.1935 1.9819 3.3022 2.8424 1.8694 4.4884 1.2725 2.0637 1.4100 1.5885 2.9004 1.3329 1.3370 2.2691 2.0361 7.8089 11.3870 12.5176 5.4355 5.4473 5.5586 6.0453 6.1476 6.2554 6.2850 6.2661 6.3397 6.4947 6.5318 6.5019 2.6921 2.1690 2.1658 5.8372 0.5384 0.3607 0.3612 0.1509 5.0210 4.4320 0.1942 0.1230 1.3783 2.8623 0.7065 1.3701 4.5021 2.1894 0.3530 7.8258 1.4195 2.6145 6.9609 0.4935 0.0656 6.0563 2.5713 6.2920 7.4635 5.0624 28.3190 0.8152 13.1102 15.1745 2.4892 0.9652 30.9996 6.9790 5.9125 6.1105 8.1726 35.8998 40.9153 5.4855 21.2160 1.6870 8.3524 16.4922 35.3186 8.2594 33.6049 78.2368 23.3830 36.5860 2.0218 23.0757 208.9252 15.4829 1.0615 21.9234 23.8792 22.1898 15.7130 19.3195 9.1533 63.7271 74.4974 8.8854 15.7887 21.8993 51.3969 21.2925 18.1033 19.0350 6.3705 5.8082 30.2385 5.0232 8.1406 6.1709 11.0743 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 -0.01 0.03 0.01 0.00 0.06 0.01 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 0.01 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