Gaussian 09 GINC-KIMIK2026 CBGUSER 000296019 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.17869999999994 0 1 AuxInfo=1/0/N:6,12,10,11,8,9,4,7,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27SNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26083.inp" -scrdir="/scratch/" chk=000296019.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 000296019 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 32 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 31.9720718 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 0 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 7 27 3 4 6 5 13 14 7 15 16 8 9 17 18 19 20 21 10 22 11 23 12 24 12 25 26 1.825 1.3494 1.5019 1.5035 1.4924 1.511 1.1168 1.1124 1.5293 1.1124 1.1141 1.4036 1.4023 1.1011 1.1041 1.0997 1.1066 1.1051 1.3963 1.0909 1.3983 1.0876 1.3994 1.0886 1.3978 1.0885 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 4 2 2 2 5 5 13 2 2 2 7 7 15 3 3 8 2 2 2 17 17 18 1 1 1 4 4 20 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 27 4 6 6 5 13 14 13 14 14 7 15 16 15 16 16 8 9 9 17 18 19 18 19 19 4 20 21 20 21 21 10 22 22 11 23 23 12 24 24 12 25 25 11 26 26 99.3003 110.4927 110.8864 110.9701 110.6415 107.8134 112.7788 108.1474 110.7729 106.4496 107.422 112.9355 109.4484 110.934 109.6572 106.4273 120.3501 119.9407 119.6915 109.2516 108.7678 114.8965 107.1111 108.4065 108.1309 106.3194 111.0853 110.278 110.6113 111.6532 106.9525 120.0697 119.3872 120.539 119.9912 120.3505 119.6583 120.1904 119.868 119.9416 120.2413 119.7839 119.9747 119.8152 120.0658 120.119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 4 4 4 6 6 6 3 3 3 6 6 6 3 3 3 4 4 4 2 2 13 13 14 14 2 2 2 15 15 15 16 16 16 3 3 9 9 3 3 8 8 5 5 22 22 5 5 23 23 8 8 24 24 9 9 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 20 21 5 13 14 5 13 14 7 15 16 7 15 16 17 18 19 17 18 19 8 9 8 9 8 9 1 20 21 1 20 21 1 20 21 10 22 10 22 11 23 11 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 26 -171.0919 -50.693 67.706 171.1716 53.0963 -64.1311 -65.3553 176.5694 59.3419 -151.9223 85.4348 -32.9292 84.6531 -37.9898 -156.3538 177.8951 61.2907 -60.0443 -58.9066 -175.511 63.154 -49.0493 132.4874 68.822 -109.6413 -174.8798 6.6568 178.1996 57.4949 -61.4837 -57.9284 -178.6332 62.3882 59.3406 -61.3641 179.6573 -178.392 2.3373 0.0751 -179.1955 178.2157 -1.7525 -0.2577 179.774 0.1551 -179.8989 179.4172 -0.6368 0.2115 -179.8359 -179.8201 0.1326 -0.2022 179.8175 179.8518 -0.1285 0.0187 179.9989 -179.9338 0.0464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 5192 LenP2D= 17422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.77D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00231 0.00386 0.00427 0.00514 0.00735 0.01481 0.01848 0.02067 0.02086 0.02092 0.02103 0.02110 0.02113 0.02116 0.02119 0.04650 0.04819 0.04938 0.05247 0.05581 0.06428 0.06951 0.07312 0.08999 0.09923 0.10626 0.12588 0.13363 0.13486 0.15493 0.15959 0.16000 0.16000 0.16005 0.16020 0.16032 0.16056 0.16535 0.19274 0.19757 0.20216 0.22001 0.22004 0.22605 0.23297 0.23992 0.24413 0.25113 0.26633 0.29818 0.30666 0.31998 0.32183 0.32244 0.32476 0.32647 0.32947 0.33157 0.33346 0.33488 0.33908 0.34501 0.34694 0.34974 0.35020 0.35055 0.35180 0.35425 0.41657 0.41666 0.45158 0.45769 0.45962 0.47641 RFO step: Lambda=-5.08984177D-07. 1 2 3 0.00252610 0.00000316 0.00000000 0.00000289 0.00000086 0.00000086 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 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 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 3.60304 2.61644 2.80452 2.80092 2.79530 2.88617 2.09470 2.11688 2.90853 2.11396 2.08965 2.67960 2.67625 2.08474 2.08437 2.11378 2.08063 2.08191 2.66833 2.07070 2.67296 2.07399 2.67502 2.07155 2.67114 2.07124 2.07096 1.67921 1.97932 1.95684 1.97417 1.97444 1.87008 1.95659 1.89857 1.90067 1.85894 1.93858 1.95772 1.89429 1.91069 1.89186 1.86817 2.10420 2.10297 2.07527 1.92687 1.91297 1.96454 1.88088 1.88772 1.88855 1.88045 1.90780 1.88852 1.92089 1.94999 1.91522 2.10381 2.06607 2.11319 2.10658 2.08614 2.09046 2.09874 2.09201 2.09244 2.09555 2.09247 2.09515 2.08638 2.09874 2.09805 -3.06200 -0.97489 1.11013 2.84491 0.75267 -1.28075 -1.17605 3.01490 0.98147 -2.66064 1.47797 -0.58248 1.36912 -0.77545 -2.83589 3.05658 0.98732 -1.11530 -0.96172 -3.03098 1.14958 -0.69588 2.48753 1.37998 -1.71980 -2.88384 0.29957 -3.10966 1.09475 -1.03754 -0.93821 -3.01699 1.13390 1.09390 -0.98488 -3.11717 -3.09617 0.06146 0.00426 -3.12130 3.09146 -0.05193 -0.00900 3.13079 0.00289 -3.13981 3.12801 -0.01469 0.00659 -3.14133 -3.13320 0.00207 -0.00537 3.14099 3.13733 0.00051 0.00067 3.13749 -3.13459 0.00224 -0.00011 0.00020 0.00003 -0.00003 0.00013 -0.00002 -0.00007 0.00007 0.00009 0.00001 -0.00004 0.00003 0.00005 -0.00004 -0.00006 0.00013 -0.00001 -0.00002 0.00004 0.00003 -0.00002 0.00005 0.00001 0.00002 0.00007 0.00001 0.00002 -0.00011 -0.00006 0.00006 0.00000 0.00004 -0.00003 -0.00003 -0.00001 -0.00002 0.00004 -0.00004 -0.00002 0.00001 0.00004 -0.00001 0.00002 0.00004 0.00000 -0.00004 -0.00001 0.00000 -0.00006 0.00004 0.00001 0.00002 0.00017 -0.00003 -0.00004 -0.00010 -0.00005 0.00006 0.00003 -0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00005 0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00097 0.00055 0.00025 0.00046 0.00026 -0.00013 -0.00023 0.00014 0.00023 0.00000 -0.00021 0.00003 0.00009 -0.00003 -0.00011 0.00019 0.00004 0.00006 0.00010 0.00005 0.00002 0.00011 0.00004 0.00008 0.00013 0.00007 0.00008 -0.00005 -0.00046 -0.00022 -0.00057 0.00007 -0.00036 -0.00011 0.00007 -0.00011 0.00047 -0.00016 -0.00023 -0.00011 0.00033 -0.00015 0.00033 0.00012 -0.00004 -0.00009 -0.00023 0.00005 -0.00047 0.00028 0.00017 0.00023 0.00068 0.00037 0.00029 -0.00070 -0.00044 -0.00015 0.00006 0.00001 -0.00007 0.00009 -0.00010 0.00001 0.00000 -0.00005 0.00006 -0.00003 0.00001 0.00003 -0.00002 0.00002 0.00000 0.00064 0.00040 0.00061 -0.00060 -0.00048 -0.00078 -0.00200 -0.00188 -0.00217 -0.00048 -0.00062 -0.00082 0.00076 0.00062 0.00042 0.00171 0.00148 0.00145 0.00037 0.00013 0.00011 -0.00108 -0.00095 -0.00145 -0.00132 -0.00091 -0.00077 0.00070 0.00025 0.00123 0.00054 0.00008 0.00106 0.00102 0.00057 0.00155 -0.00022 -0.00021 -0.00035 -0.00034 0.00028 0.00003 0.00041 0.00015 0.00014 0.00017 0.00014 0.00017 -0.00026 -0.00010 0.00000 0.00016 0.00001 -0.00010 -0.00002 -0.00013 0.00005 0.00016 -0.00012 0.00000 0.00001 0.00023 -0.00011 -0.00029 0.00027 0.00011 0.00000 0.00005 0.00013 -0.00003 0.00010 -0.00003 0.00006 -0.00010 -0.00005 0.00015 -0.00005 -0.00010 0.00000 0.00002 -0.00010 0.00003 -0.00007 -0.00003 0.00003 -0.00004 -0.00002 -0.00053 0.00020 0.00014 0.00035 -0.00009 0.00040 -0.00026 0.00006 -0.00009 0.00001 -0.00033 -0.00008 0.00008 0.00008 0.00004 0.00023 0.00016 -0.00003 -0.00011 0.00018 -0.00002 -0.00006 0.00026 -0.00017 -0.00019 0.00031 -0.00020 -0.00002 -0.00028 0.00000 0.00019 0.00005 -0.00002 -0.00002 0.00008 -0.00010 0.00002 0.00001 -0.00006 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00003 0.00142 0.00115 0.00125 -0.00145 -0.00174 -0.00185 -0.00066 -0.00095 -0.00105 0.00170 0.00189 0.00160 0.00101 0.00120 0.00091 0.00056 0.00014 0.00042 0.00127 0.00085 0.00114 0.00222 0.00181 0.00270 0.00229 0.00269 0.00228 0.00183 0.00205 0.00200 0.00156 0.00177 0.00173 0.00190 0.00212 0.00207 0.00010 -0.00029 0.00050 0.00012 -0.00023 0.00029 -0.00064 -0.00012 -0.00022 -0.00023 0.00018 0.00016 0.00050 0.00026 -0.00003 -0.00026 0.00006 0.00008 0.00008 0.00010 -0.00020 -0.00022 0.00003 0.00001 -0.00096 0.00079 0.00014 0.00016 0.00053 -0.00002 -0.00024 0.00019 0.00037 -0.00003 -0.00011 0.00000 0.00014 -0.00013 -0.00016 0.00034 -0.00001 -0.00004 0.00010 0.00007 -0.00009 0.00014 -0.00003 0.00005 0.00016 0.00003 0.00006 -0.00059 -0.00026 -0.00008 -0.00022 -0.00002 0.00003 -0.00036 0.00013 -0.00020 0.00048 -0.00048 -0.00031 -0.00002 0.00041 -0.00011 0.00056 0.00028 -0.00007 -0.00020 -0.00005 0.00003 -0.00054 0.00054 0.00001 0.00005 0.00098 0.00017 0.00027 -0.00098 -0.00044 0.00004 0.00011 -0.00001 -0.00009 0.00017 -0.00020 0.00003 0.00000 -0.00011 0.00011 -0.00005 0.00001 0.00003 -0.00003 0.00007 -0.00003 0.00206 0.00155 0.00186 -0.00205 -0.00222 -0.00262 -0.00266 -0.00283 -0.00323 0.00122 0.00127 0.00078 0.00177 0.00181 0.00132 0.00227 0.00161 0.00188 0.00164 0.00099 0.00125 0.00114 0.00086 0.00125 0.00098 0.00178 0.00151 0.00253 0.00230 0.00323 0.00209 0.00186 0.00279 0.00292 0.00269 0.00362 -0.00012 -0.00050 0.00015 -0.00023 0.00005 0.00031 -0.00023 0.00003 -0.00008 -0.00007 0.00032 0.00033 0.00024 0.00017 -0.00003 -0.00010 0.00007 -0.00002 0.00006 -0.00003 -0.00015 -0.00006 -0.00008 0.00001 3.60208 2.61722 2.80466 2.80108 2.79583 2.88615 2.09447 2.11706 2.90890 2.11393 2.08954 2.67960 2.67639 2.08461 2.08421 2.11412 2.08062 2.08187 2.66843 2.07076 2.67287 2.07413 2.67499 2.07160 2.67130 2.07127 2.07102 1.67863 1.97906 1.95675 1.97396 1.97442 1.87011 1.95622 1.89869 1.90047 1.85943 1.93810 1.95741 1.89427 1.91110 1.89175 1.86873 2.10448 2.10290 2.07507 1.92683 1.91300 1.96401 1.88142 1.88773 1.88860 1.88144 1.90797 1.88879 1.91991 1.94956 1.91527 2.10392 2.06606 2.11309 2.10675 2.08594 2.09049 2.09874 2.09190 2.09254 2.09550 2.09248 2.09518 2.08635 2.09881 2.09802 -3.05994 -0.97334 1.11199 2.84286 0.75045 -1.28338 -1.17871 3.01207 0.97824 -2.65942 1.47924 -0.58170 1.37089 -0.77363 -2.83457 3.05885 0.98893 -1.11343 -0.96008 -3.02999 1.15083 -0.69474 2.48840 1.38123 -1.71883 -2.88205 0.30108 -3.10712 1.09705 -1.03431 -0.93612 -3.01513 1.13669 1.09682 -0.98219 -3.11355 -3.09629 0.06096 0.00441 -3.12152 3.09151 -0.05162 -0.00923 3.13082 0.00282 -3.13987 3.12833 -0.01436 0.00682 -3.14116 -3.13323 0.00197 -0.00530 3.14098 3.13739 0.00048 0.00052 3.13743 -3.13467 0.00224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000042 0.008756 0.002527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.505433e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 7 27 3 4 6 5 13 14 7 15 16 8 9 17 18 19 20 21 10 22 11 23 12 24 12 25 26 1.9066 1.3846 1.4841 1.4822 1.4792 1.5273 1.1085 1.1202 1.5391 1.1187 1.1058 1.418 1.4162 1.1032 1.103 1.1186 1.101 1.1017 1.412 1.0958 1.4145 1.0975 1.4156 1.0962 1.4135 1.0961 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 3 3 4 2 2 2 5 5 13 2 2 2 7 7 15 3 3 8 2 2 2 17 17 18 1 1 1 4 4 20 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 27 4 6 6 5 13 14 13 14 14 7 15 16 15 16 16 8 9 9 17 18 19 18 19 19 4 20 21 20 21 21 10 22 22 11 23 23 12 24 24 12 25 25 11 26 26 96.2118 113.4066 112.1185 113.1118 113.1273 107.1477 112.1042 108.7798 108.9001 106.5097 111.0725 112.1689 108.5349 109.4747 108.3958 107.0382 120.5619 120.4915 118.9041 110.4017 109.6051 112.56 107.7667 108.1584 108.2057 107.7421 109.3087 108.2041 110.059 111.7265 109.7343 120.5396 118.3772 121.0767 120.698 119.5271 119.7748 120.2489 119.8632 119.8879 120.0663 119.8896 120.0432 119.5409 120.2491 120.2094 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 4 4 4 6 6 6 3 3 3 6 6 6 3 3 3 4 4 4 2 2 13 13 14 14 2 2 2 15 15 15 16 16 16 3 3 9 9 3 3 8 8 5 5 22 22 5 5 23 23 8 8 24 24 9 9 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 20 21 5 13 14 5 13 14 7 15 16 7 15 16 17 18 19 17 18 19 8 9 8 9 8 9 1 20 21 1 20 21 1 20 21 10 22 10 22 11 23 11 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 -175.4396 -55.8569 63.6058 163.0016 43.1251 -73.3818 -67.3826 172.7409 56.234 -152.4437 84.6815 -33.3734 78.4449 -44.4298 -162.4848 175.1291 56.5694 -63.9022 -55.1025 -173.6622 65.8662 -39.8708 142.5251 79.0668 -98.5373 -165.2317 17.1642 -178.1702 62.7246 -59.4468 -53.7557 -172.8609 64.9677 62.676 -56.4292 -178.6006 -177.3976 3.5212 0.2441 -178.8371 177.1279 -2.9754 -0.5155 179.3812 0.1657 -179.8976 179.2219 -0.8415 0.3775 -179.9851 -179.519 0.1184 -0.3078 179.9657 179.7556 0.029 0.0383 179.765 -179.5985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.17869999999994 AuxInfo=1/0/N:6,12,10,11,8,9,4,7,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27SNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.044708 0.000000 5.104813 1.501915 0.000000 2.690330 1.503529 2.469304 0.000000 6.401125 2.477674 1.510998 3.804871 0.000000 4.734271 1.492444 2.466053 2.468625 2.981117 0.000000 1.824959 2.444676 3.730604 1.529349 4.836682 3.149619 0.000000 6.677556 2.961678 2.529089 4.338379 1.403564 3.495253 4.991600 0.000000 7.578521 3.642640 2.522849 4.907182 1.402330 3.794781 6.073499 2.426190 0.000000 8.031872 4.297188 3.811605 5.715103 2.425623 4.582736 6.310772 1.396319 2.797828 0.000000 8.795239 4.792685 3.808486 6.158785 2.425320 4.817349 7.196902 2.796544 1.398312 2.420160 0.000000 8.997225 5.059620 4.313971 6.500766 2.803294 5.151277 7.301485 2.423457 2.424441 1.399371 1.397798 0.000000 4.982574 2.128209 1.116808 2.632920 2.140458 3.417365 3.813891 2.873911 3.164978 4.159381 4.365207 4.766916 0.000000 5.409618 2.187880 1.112374 2.796687 2.170882 2.759050 4.255043 3.448899 2.614565 4.595758 4.010563 4.821581 1.785557 0.000000 2.857665 2.191276 2.977414 1.112432 4.356911 2.616841 2.189095 5.107183 5.242014 6.446258 6.555520 7.074576 3.306496 2.894833 0.000000 2.852320 2.148792 2.522541 1.114107 3.948042 3.395481 2.174045 4.523179 5.037810 5.916603 6.318970 6.691884 2.216619 2.820352 1.783178 0.000000 4.391050 2.126856 3.417861 2.696946 3.949415 1.101112 2.833439 4.209675 4.838098 5.252852 5.770495 5.951892 4.238997 3.776267 2.823166 3.769034 0.000000 5.726773 2.122910 2.707742 3.417911 2.610239 1.104103 4.035992 2.942148 3.274014 3.791531 4.056761 4.278921 3.727733 3.106643 3.682348 4.233569 1.773948 0.000000 5.051250 2.195091 2.787548 2.813988 3.429009 1.099651 3.733040 4.249692 3.925641 5.285837 5.032710 5.622980 3.787778 2.622913 2.523978 3.681960 1.785033 1.784355 0.000000 2.451142 2.673260 3.851118 2.180595 4.756531 3.596039 1.106600 4.629572 6.102006 5.895986 7.109611 7.025601 3.766168 4.604694 3.109599 2.528430 3.334514 4.268484 4.385195 0.000000 2.439164 2.721230 4.184252 2.192552 5.118958 2.887175 1.105067 5.210311 6.294387 6.435062 7.340733 7.404645 4.513101 4.677909 2.568160 3.107352 2.212046 3.734808 3.493092 1.777318 0.000000 5.994917 2.721397 2.725729 3.939922 2.159303 3.474549 4.310625 1.090855 3.411481 2.165087 3.887331 3.415243 2.874934 3.799871 4.860248 4.127890 3.971380 3.125688 4.398472 3.775533 4.565950 0.000000 7.683262 3.940620 2.731518 5.004913 2.165792 4.012065 6.329635 3.415156 1.087584 3.885384 2.154799 3.406769 3.386733 2.355678 5.129402 5.094319 5.103933 3.680025 3.846858 6.520429 6.575187 4.313125 0.000000 8.455180 4.971306 4.683523 6.342576 3.411505 5.271581 6.722610 2.156074 3.886408 1.088582 3.406765 2.159604 4.936559 5.559619 7.159274 6.556178 5.782492 4.474105 6.085525 6.166659 6.806334 2.492753 4.973960 0.000000 9.712470 5.720317 4.678171 7.042172 3.410530 5.631339 8.153674 3.885004 2.156868 3.407127 1.088461 2.158441 5.242178 4.683907 7.332973 7.192348 6.602274 4.870603 5.690673 8.130431 8.277702 4.975785 2.477150 4.306493 0.000000 10.034576 6.114278 5.401517 7.567864 3.890887 6.133702 8.315856 3.408550 3.409994 2.160109 2.159259 1.087594 5.830081 5.888237 8.144858 7.767741 6.881776 5.197032 6.600307 7.997700 8.376900 4.313961 4.303770 2.487581 2.487365 0.000000 1.349425 4.872311 6.056564 3.728833 7.209879 5.501223 2.438728 7.254449 8.473652 8.540720 9.597286 9.630215 5.918262 6.513016 4.052782 3.948896 4.967588 6.398805 5.974701 2.656431 2.772391 6.431171 8.701731 8.809769 10.568739 10.620148 0.000000 2.5989651 0.2832084 0.2740078 -9.90727 -9.90663 -9.90041 -9.89971 -9.89930 -9.89886 -9.89508 -7.67363 -5.69703 -5.69169 -5.68178 -0.83907 -0.77987 -0.73283 -0.69393 -0.67530 -0.64104 -0.62835 -0.57049 -0.54610 -0.52895 -0.51550 -0.46050 -0.43869 -0.43215 -0.41174 -0.40405 -0.39182 -0.37723 -0.37428 -0.36798 -0.35614 -0.34816 -0.33546 -0.31949 -0.31463 -0.30425 -0.29703 -0.28791 -0.28397 -0.22595 -0.21857 -0.19637 -0.17253 -0.03495 -0.03199 0.01818 0.03737 0.08489 0.09659 0.10026 0.10222 0.10919 0.11686 0.12860 0.13614 0.13832 0.14591 0.15523 0.16114 0.16533 0.16996 0.17495 0.18534 0.18823 0.20341 0.21439 0.22565 0.22999 0.24597 0.25763 0.27327 0.27922 0.28145 0.29476 0.30408 0.31456 0.32100 0.33216 0.34513 0.34872 0.36283 0.36575 0.37622 0.38336 0.39602 0.40212 0.41173 0.41443 0.42248 0.43200 0.44773 0.46765 0.47738 0.48604 0.49792 0.51397 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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 -88.06945 -13.99733 -9.92636 -9.92342 -9.92042 -9.90727 -9.90663 -9.90041 -9.89971 -9.89930 -9.89886 -9.89508 -7.67363 -5.69703 -5.69169 -5.68178 -0.83907 -0.77987 -0.73283 -0.69393 -0.67530 -0.64104 -0.62835 -0.57049 -0.54610 -0.52895 -0.51550 -0.46050 -0.43869 -0.43215 -0.41174 -0.40405 -0.39182 -0.37723 -0.37428 -0.36798 -0.35614 -0.34816 -0.33546 -0.31949 -0.31463 -0.30425 -0.29703 -0.28791 -0.28397 -0.22595 -0.21857 -0.19637 -0.17253 -0.03495 -0.03199 0.01818 0.03737 0.08489 0.09659 0.10026 0.10222 0.10919 0.11686 0.12860 0.13614 0.13832 0.14591 0.15523 0.16114 0.16533 0.16996 0.17495 0.18534 0.18823 0.20341 0.21439 0.22565 0.22999 0.24597 0.25763 0.27327 0.27922 0.28145 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0.10779 1.09106 -0.51273 -0.21229 0.09835 -0.29927 0.22334 0.20519 -0.24526 0.01946 -0.07280 -0.06235 0.09911 0.04683 -0.10600 -0.02148 -0.06956 -0.09880 0.23403 0.05013 0.11172 0.19420 0.24372 0.00426 -0.03948 0.00864 0.09292 0.41257 -0.22748 -0.01443 -0.01107 -0.00014 -0.00441 -0.00794 -0.01545 -0.03011 -0.01276 -0.00125 -0.00267 -0.00845 -0.04605 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 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 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 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 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 0.74099 1.22745 0.97610 1.01041 1.06539 0.88054 1.79207 1.80715 1.79899 0.21218 0.21006 0.21088 0.61703 0.80767 0.70948 0.41969 0.87339 0.66043 1.15955 0.83074 0.84189 0.77407 0.88925 1.07353 1.00368 0.09229 0.24494 0.19255 1.17433 0.81411 0.72985 0.68805 0.85023 0.94286 0.84556 0.08371 0.25350 0.12984 1.17436 0.81422 0.73226 0.62354 0.79582 0.93825 0.88845 0.03202 0.17386 0.10838 1.17438 0.81394 0.75761 0.37903 0.90371 0.84530 0.84767 -0.14291 -0.02929 -0.01017 1.17427 0.81431 0.73354 0.70002 0.95595 0.82743 0.90148 0.22953 0.12330 0.18250 1.17431 0.81417 0.71961 0.77483 0.80482 0.94549 0.90928 0.09979 0.31153 0.17760 1.17436 0.81401 0.75244 0.53947 0.93480 0.84678 0.84776 0.10564 0.20090 0.15332 1.17437 0.81403 0.75252 0.53668 0.91972 0.85425 0.85548 0.09348 0.22691 0.23936 1.17439 0.81411 0.75542 0.51091 0.91829 0.84948 0.85399 -0.02841 0.17873 0.20328 1.17439 0.81412 0.75602 0.50528 0.92726 0.84877 0.84509 0.08791 0.15222 0.11193 1.17439 0.81414 0.75532 0.52078 0.93493 0.84132 0.84522 0.13405 0.10503 0.12439 0.51034 0.26313 0.51477 0.28894 0.51183 0.27827 0.51106 0.25818 0.51587 0.26416 0.51135 0.23298 0.51537 0.28317 0.50740 0.21867 0.51224 0.22670 0.51528 0.22175 0.52073 0.23863 0.51987 0.25108 0.51997 0.25184 0.51989 0.24882 0.51095 0.38912 0.9261 0.3921 -0.7185 1.2360 -85.1281 -78.8623 -78.1915 2.7500 5.2458 4.7360 -4.4008 1.8650 2.5358 2.7500 5.2458 4.7360 217.6210 2.8536 0.1639 44.5292 -11.7126 -43.4346 42.5223 0.8799 -2.5597 1.3063 -4856.2260 -412.9364 -368.3986 29.8306 148.5622 -122.1206 -28.5360 -29.8891 -36.8875 -851.0094 -835.8287 -115.8602 71.8383 1.8271 -41.8887 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 0 166.17869999999994 AuxInfo=1/0/N:6,12,10,11,8,9,4,7,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27SNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.155711 0.000000 5.233610 1.484089 0.000000 2.791547 1.482181 2.479324 0.000000 6.532139 2.513109 1.527296 3.823705 0.000000 4.811862 1.479211 2.458400 2.471057 3.056916 0.000000 1.906646 2.491230 3.778521 1.539127 4.886350 3.158375 0.000000 6.756302 2.968393 2.558451 4.300588 1.417984 3.476967 4.975139 0.000000 7.769087 3.741364 2.556034 5.000413 1.416209 4.019867 6.192993 2.440819 0.000000 8.124841 4.346396 3.857994 5.707149 2.457494 4.645101 6.317425 1.412021 2.820102 0.000000 8.988590 4.911396 3.859521 6.255368 2.460014 5.070030 7.319561 2.823823 1.414468 2.444357 0.000000 9.148864 5.159178 4.372133 6.555534 2.845648 5.335011 7.376774 2.451822 2.449916 1.415559 1.413507 0.000000 5.066553 2.097922 1.108470 2.574411 2.156704 3.389131 3.834048 2.982101 3.121725 4.257292 4.357942 4.819482 0.000000 5.603696 2.169916 1.120203 2.888246 2.166994 2.727327 4.354642 3.454662 2.635633 4.618126 4.044863 4.858152 1.785859 0.000000 2.891520 2.167848 2.980924 1.118661 4.409678 2.661964 2.183655 5.102754 5.397462 6.488455 6.726663 7.197387 3.202230 2.973817 0.000000 2.957352 2.112262 2.537985 1.105793 3.930125 3.391109 2.160068 4.460117 5.064293 5.860020 6.334849 6.673762 2.148551 2.970823 1.788600 0.000000 4.455477 2.131396 3.414859 2.701025 4.010939 1.103198 2.829474 4.161672 5.053289 5.283446 6.016965 6.119164 4.216544 3.764382 2.882137 3.757588 0.000000 5.816989 2.121219 2.682308 3.415243 2.678599 1.102999 4.057057 2.926284 3.497529 3.873129 4.327295 4.488621 3.713117 3.018587 3.718981 4.215414 1.782207 0.000000 5.099764 2.169981 2.791878 2.823952 3.546199 1.118563 3.732400 4.279651 4.222562 5.404678 5.365017 5.876166 3.743551 2.591077 2.563658 3.706669 1.799269 1.799646 0.000000 2.497162 2.769911 3.935245 2.177985 4.828779 3.640220 1.101020 4.650242 6.215329 5.922960 7.221291 7.101200 3.844497 4.730412 3.096668 2.470627 3.357730 4.336031 4.421146 0.000000 2.482234 2.769647 4.221820 2.199555 5.184884 2.896153 1.101702 5.197825 6.457589 6.464863 7.520354 7.527569 4.527297 4.740073 2.574537 3.093021 2.212654 3.764291 3.480302 1.801430 0.000000 6.009144 2.653570 2.738825 3.824555 2.165254 3.306850 4.208651 1.095766 3.426119 2.189026 3.919384 3.451257 3.032287 3.790910 4.761221 4.025470 3.755959 2.962738 4.282044 3.738915 4.435913 0.000000 7.905354 4.049693 2.756442 5.136038 2.177658 4.281573 6.485930 3.436032 1.097506 3.917583 2.178771 3.442521 3.289087 2.378880 5.329042 5.157726 5.374498 3.927776 4.204263 6.658857 6.779822 4.330436 0.000000 8.511375 5.005343 4.733350 6.306004 3.448344 5.285302 6.690076 2.176460 3.916312 1.096219 3.438318 2.179910 5.065696 5.584865 7.168502 6.479145 5.751608 4.509384 6.154948 6.160353 6.787131 2.523547 5.013786 0.000000 9.933587 5.858762 4.733338 7.168668 3.449973 5.936297 8.307621 3.919858 2.178806 3.439531 1.096051 2.179593 5.213964 4.725951 7.545856 7.227946 6.912259 5.189214 6.089557 8.262067 8.501022 5.015365 2.505677 4.346622 0.000000 10.189193 6.225161 5.467961 7.629684 3.941554 6.335607 8.396040 3.445333 3.444152 2.183531 2.181257 1.095906 5.890881 5.933213 8.281363 7.750008 7.069800 5.427577 6.877477 8.073584 8.511561 4.360024 4.348651 2.513888 2.513667 0.000000 1.384559 4.960963 6.175838 3.800561 7.317100 5.508117 2.474589 7.299290 8.637673 8.590123 9.757232 9.740198 6.040286 6.687617 4.068278 4.050020 4.936647 6.421960 5.955780 2.688442 2.733524 6.413234 8.903028 8.814581 10.757338 10.728578 0.000000 2.5140983 0.2739743 0.2651734 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= 153 153 153 153 153 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 5165 LenP2D= 17310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.05D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -841.944748318801 -842.012344651709 -0.067596332908 -842.135079749199 -0.122735097490 -842.136567439547 -0.001487690348 -842.142285633563 -0.005718194016 -842.142467858991 -0.000182225428 -842.142488143589 -0.000020284599 -842.142491628561 -0.000003484972 -842.142615606687 -0.000123978125 -842.142615850241 -0.000000243555 -842.142615794165 0.000000056076 -842.142615908877 -0.000000114712 -842.142615914738 -0.000000005861 -842.142615914863 -0.000000000125 -842.142615914900 -0.000000000038 -842.142615914880 0.000000000020 -842.142615915 16 8.390934383688e+02 -3.462366442964e+03 1.038616487740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.64343273e-01 1.54262160e-01 -2.82682133e-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 16 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 -0.021379190 0.004977445 0.021274236 -0.004895220 0.010006835 0.017209606 -0.004983250 -0.009710732 -0.004339739 0.012168808 -0.007095149 -0.004992458 -0.007687313 0.004153457 0.008095636 0.004774994 -0.012644037 -0.009967676 0.012895594 -0.001935768 -0.012902465 -0.005860979 -0.005403819 -0.003138603 -0.000099897 0.001919733 0.002230367 0.001506834 -0.006488631 -0.007167776 0.008581290 0.006009885 0.004126707 0.009780425 -0.000548136 -0.003150992 -0.002191349 0.004179413 -0.003320231 0.000348011 0.003529178 0.000650965 -0.000133054 0.002473395 -0.000686142 0.001105210 0.001383239 -0.005499182 -0.001392779 0.000660118 -0.000881680 -0.000415524 0.000440886 0.000316883 -0.002025564 0.006512602 0.008402917 0.000428651 0.002269467 0.004465852 0.000285050 0.001160643 0.002193111 -0.003114921 -0.000771855 -0.000591248 -0.002464723 0.003807689 0.004338392 0.001253611 -0.003441821 -0.003666423 0.004040272 0.003000915 0.001735612 0.005416464 -0.000332486 -0.001910926 -0.005941450 -0.008112466 -0.012824742 0.021379190 0.006600985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -842.149468344925 -842.149558626022 -0.000090281097 -842.149558742250 -0.000000116228 -842.149670945413 -0.000112203163 -842.149670803126 0.000000142288 -842.149671164500 -0.000000361374 -842.149671279190 -0.000000114690 -842.149671292211 -0.000000013021 -842.149671292391 -0.000000000180 -842.149671292427 -0.000000000036 -842.149671292432 -0.000000000005 -842.149671292 11 8.386704300436e+02 -3.444077305662e+03 1.029683765089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 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 -88.074794 -13.996794 -9.928698 -9.927478 -9.926435 -9.911698 -9.910310 -9.904968 -9.903908 -9.903609 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-0.24324 0.85531 0.73369 -0.60840 0.86088 0.80242 -0.32399 -0.17837 -0.21134 0.18853 0.24726 -0.14863 -0.16674 -0.10161 -0.10466 0.07077 0.00438 0.01459 -0.11414 -0.03326 -0.11230 -0.09396 0.22286 0.07102 -0.20565 0.11939 -0.19673 -0.00344 -0.06908 0.00435 0.09970 0.36723 -0.21907 -0.01339 -0.00909 -0.00084 -0.00540 -0.00794 -0.01461 -0.02861 -0.01061 -0.00131 -0.00220 -0.00610 -0.04440 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 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 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 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 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 0.74103 1.22740 0.97682 1.01011 1.06852 0.89560 1.79118 1.80778 1.79724 0.21261 0.21023 0.21127 0.60079 0.81156 0.68426 0.45200 0.90752 0.64233 1.15938 0.83095 0.82916 0.73926 0.90535 1.09654 1.01059 0.08831 0.26158 0.18359 1.17433 0.81413 0.73001 0.67864 0.84509 0.94504 0.84850 0.07977 0.24433 0.12963 1.17434 0.81424 0.73263 0.61320 0.80332 0.93477 0.88992 0.02266 0.16874 0.11063 1.17442 0.81398 0.75705 0.39794 0.89840 0.82547 0.85244 -0.14395 0.00316 -0.02742 1.17428 0.81433 0.73276 0.70255 0.95742 0.83049 0.89244 0.22564 0.12925 0.17442 1.17438 0.81416 0.71974 0.78300 0.77680 0.94256 0.90173 0.12003 0.28777 0.18124 1.17439 0.81402 0.75169 0.55748 0.93504 0.82282 0.85434 0.10766 0.19800 0.16103 1.17439 0.81406 0.75124 0.55519 0.91461 0.83700 0.85979 0.07511 0.23504 0.23173 1.17442 0.81414 0.75516 0.52240 0.91315 0.82936 0.86003 -0.03512 0.19627 0.19507 1.17442 0.81415 0.75565 0.51842 0.92422 0.82797 0.84998 0.08893 0.15935 0.10667 1.17442 0.81417 0.75515 0.53318 0.93176 0.82223 0.84779 0.12517 0.13243 0.10928 0.51300 0.25920 0.51171 0.29650 0.50992 0.29086 0.51454 0.25993 0.51515 0.26669 0.51183 0.23469 0.50866 0.29746 0.50992 0.22188 0.51303 0.22836 0.51230 0.22506 0.51634 0.25156 0.51633 0.25939 0.51630 0.25931 0.51605 0.25686 0.49510 0.40384 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 S 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 -0.048241 -0.104715 -0.489456 -0.264460 0.448525 -0.633582 -0.701428 -0.376469 -0.448172 -0.224882 -0.219759 -0.245605 0.227794 0.191784 0.199226 0.225529 0.218159 0.253482 0.193883 0.268204 0.258617 0.262639 0.232101 0.224278 0.224395 0.227095 0.101056 0.00000 3.60483035e-01 1.60365369e-01 -3.23861159e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9163 0.4076 -0.8232 1.2974 -85.4570 -80.1759 -77.6738 1.9465 6.1413 4.9482 -4.3548 0.9263 3.4284 1.9465 6.1413 4.9482 225.7118 5.9974 -2.2072 44.1066 -9.0502 -43.8674 43.1825 1.6452 -3.9029 1.3810 -5018.8240 -422.5475 -386.6102 -20.7046 167.6696 -145.6475 -32.5311 -33.8528 -37.6734 -890.6979 -858.3186 -120.2906 78.3805 1.4306 -47.0957 0 -842.1496713 6.972E-9 7.198E-5 -3.2376613,0.688715,2.5489463,1.4471987,4.5659234,3.6788816 C01 [X(C10H15N1S1)] 0.360483 0.1603654 -0.3238612 @ 0.000134407 0.000110737 0.000114398 -0.000013462 -0.000054833 -0.000001236 -0.000004404 -0.000146188 0.000116697 0.000086143 0.000010916 0.000137373 -0.000131944 -0.000011271 0.000044274 0.000065896 0.000007574 -0.000292080 -0.000250697 -0.000052898 -0.000055864 0.000035335 0.000024872 0.000011212 0.000104434 -0.000032431 -0.000072001 0.000034205 -0.000009852 -0.000002935 -0.000028871 0.000043658 0.000064546 -0.000014132 -0.000041203 -0.000043937 -0.000007360 0.000048905 -0.000069080 0.000012823 0.000099765 -0.000013443 0.000030869 0.000033788 -0.000016139 0.000032410 -0.000012101 -0.000062317 -0.000011153 0.000003384 0.000055658 -0.000042370 -0.000003061 0.000045374 -0.000023874 0.000087579 0.000088679 0.000028398 -0.000000625 0.000069265 0.000022898 0.000009573 0.000026180 -0.000016413 -0.000028380 -0.000002819 -0.000026870 0.000027094 0.000038704 -0.000010608 -0.000022538 -0.000010848 0.000009294 0.000006770 0.000008263 0.000024544 -0.000007788 0.000000568 -0.000039499 -0.000091446 -0.000178495 166.17869999999994 AuxInfo=1/0/N:6,12,10,11,8,9,4,7,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27SNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000296019 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.17869999999994 0 1 AuxInfo=1/0/N:6,12,10,11,8,9,4,7,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27SNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26619.inp" -scrdir="/scratch/" chk=000296019-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 000296019 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 32 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 31.9720718 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 0 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 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| 0.000308 0.000080 0.133222 0.033177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.336268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 733.5734681066 158 360 158 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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 0 166.17869999999994 AuxInfo=1/0/N:6,12,10,11,8,9,4,7,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27SNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.155712 0.000000 5.233610 1.484088 0.000000 2.791548 1.482182 2.479324 0.000000 6.532139 2.513108 1.527296 3.823705 0.000000 4.811863 1.479212 2.458400 2.471058 3.056916 0.000000 1.906647 2.491230 3.778521 1.539127 4.886350 3.158374 0.000000 6.756303 2.968393 2.558451 4.300588 1.417983 3.476967 4.975139 0.000000 7.769087 3.741363 2.556034 5.000413 1.416209 4.019866 6.192993 2.440819 0.000000 8.124841 4.346395 3.857994 5.707148 2.457493 4.645100 6.317424 1.412021 2.820101 0.000000 8.988590 4.911396 3.859521 6.255369 2.460015 5.070030 7.319561 2.823823 1.414468 2.444357 0.000000 9.148863 5.159177 4.372133 6.555534 2.845647 5.335010 7.376773 2.451822 2.449915 1.415559 1.413506 0.000000 5.066553 2.097921 1.108470 2.574411 2.156704 3.389131 3.834048 2.982101 3.121725 4.257292 4.357942 4.819481 0.000000 5.603696 2.169915 1.120203 2.888246 2.166994 2.727327 4.354642 3.454661 2.635633 4.618125 4.044863 4.858152 1.785858 0.000000 2.891520 2.167848 2.980924 1.118661 4.409678 2.661965 2.183655 5.102755 5.397463 6.488455 6.726664 7.197387 3.202230 2.973817 0.000000 2.957353 2.112262 2.537986 1.105793 3.930125 3.391109 2.160069 4.460118 5.064293 5.860020 6.334849 6.673761 2.148552 2.970823 1.788600 0.000000 4.455477 2.131396 3.414859 2.701025 4.010938 1.103198 2.829474 4.161672 5.053289 5.283445 6.016965 6.119164 4.216544 3.764382 2.882138 3.757588 0.000000 5.816989 2.121219 2.682308 3.415243 2.678599 1.102999 4.057056 2.926283 3.497528 3.873128 4.327295 4.488620 3.713117 3.018587 3.718982 4.215415 1.782208 0.000000 5.099765 2.169982 2.791878 2.823953 3.546199 1.118564 3.732400 4.279651 4.222562 5.404678 5.365016 5.876165 3.743551 2.591077 2.563659 3.706670 1.799269 1.799647 0.000000 2.497162 2.769911 3.935244 2.177984 4.828778 3.640220 1.101020 4.650242 6.215328 5.922960 7.221291 7.101200 3.844496 4.730411 3.096668 2.470627 3.357730 4.336031 4.421146 0.000000 2.482234 2.769647 4.221819 2.199555 5.184884 2.896152 1.101701 5.197825 6.457589 6.464863 7.520354 7.527568 4.527297 4.740073 2.574537 3.093021 2.212654 3.764291 3.480303 1.801430 0.000000 6.009145 2.653570 2.738825 3.824556 2.165253 3.306849 4.208651 1.095766 3.426118 2.189026 3.919384 3.451256 3.032287 3.790909 4.761221 4.025470 3.755959 2.962737 4.282044 3.738915 4.435913 0.000000 7.905355 4.049693 2.756443 5.136039 2.177659 4.281573 6.485930 3.436032 1.097506 3.917583 2.178771 3.442521 3.289088 2.378881 5.329042 5.157726 5.374498 3.927776 4.204263 6.658857 6.779822 4.330436 0.000000 8.511375 5.005343 4.733350 6.306004 3.448343 5.285301 6.690075 2.176460 3.916312 1.096219 3.438317 2.179910 5.065696 5.584865 7.168503 6.479145 5.751608 4.509383 6.154947 6.160353 6.787131 2.523547 5.013786 0.000000 9.933587 5.858761 4.733338 7.168668 3.449973 5.936296 8.307620 3.919857 2.178806 3.439531 1.096051 2.179593 5.213964 4.725951 7.545857 7.227946 6.912259 5.189213 6.089556 8.262066 8.501021 5.015364 2.505676 4.346622 0.000000 10.189193 6.225160 5.467961 7.629684 3.941554 6.335607 8.396040 3.445332 3.444152 2.183531 2.181257 1.095907 5.890881 5.933212 8.281363 7.750008 7.069799 5.427577 6.877476 8.073584 8.511561 4.360023 4.348651 2.513887 2.513668 0.000000 1.384559 4.960963 6.175837 3.800561 7.317099 5.508116 2.474589 7.299290 8.637673 8.590122 9.757232 9.740197 6.040286 6.687616 4.068277 4.050020 4.936647 6.421960 5.955780 2.688442 2.733524 6.413234 8.903028 8.814580 10.757338 10.728577 0.000000 C10H15NS 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 0 166.17869999999994 AuxInfo=1/0/N:6,12,10,11,8,9,4,7,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27SNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5140989 0.2739743 0.2651734 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= 5671 NPrTT= 27791 LenC2= 5165 LenP2D= 17310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.05D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -841.959324933432 -842.020853771927 -0.061528838494 -842.139117735231 -0.118263963304 -842.142977446488 -0.003859711257 -842.149454079124 -0.006476632637 -842.149687646374 -0.000233567249 -842.149714526948 -0.000026880575 -842.149717786367 -0.000003259419 -842.149678005961 0.000039780406 -842.149678140892 -0.000000134931 -842.149678098748 0.000000042144 -842.149678244749 -0.000000146001 -842.149678250774 -0.000000006025 -842.149678250851 -0.000000000077 -842.149678250880 -0.000000000029 -842.149678250874 0.000000000006 -842.149678251 16 8.386704640623e+02 -3.444077456950e+03 1.029683846530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913387. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.36D-15 1.19D-09 XBig12= 2.51D+02 7.76D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.36D-15 1.19D-09 XBig12= 5.76D+01 1.96D+00. 81 vectors produced by pass 2 Test12= 6.36D-15 1.19D-09 XBig12= 2.12D-01 6.42D-02. 81 vectors produced by pass 3 Test12= 6.36D-15 1.19D-09 XBig12= 3.45D-05 6.83D-04. 43 vectors produced by pass 4 Test12= 6.36D-15 1.19D-09 XBig12= 9.63D-09 1.04D-05. 3 vectors produced by pass 5 Test12= 6.36D-15 1.19D-09 XBig12= 6.28D-13 6.38D-08. 1 vectors produced by pass 6 Test12= 6.36D-15 1.19D-09 XBig12= 3.37D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.97D-15 Solved reduced A of dimension 371 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.492 -1.056 122.071 6.448 6.727 78.758 283.651 -1.040 240.987 16.544 18.602 124.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1061.400S 2018-04-18T00:18:56.000+02:00 -88.07479 -13.99679 -9.92870 -9.92747 -9.92644 -9.91169 -9.91031 -9.90497 -9.90391 -9.90361 -9.90316 -9.89816 -7.67664 -5.70003 -5.69545 -5.68488 -0.84417 -0.77286 -0.72168 -0.69011 -0.67054 -0.64241 -0.62962 -0.57278 -0.54399 -0.52835 -0.51296 -0.45763 -0.43928 -0.43443 -0.40954 -0.40468 -0.39003 -0.37565 -0.37099 -0.36765 -0.35268 -0.34714 -0.33743 -0.32271 -0.31384 -0.30817 -0.29613 -0.29258 -0.28579 -0.22354 -0.21757 -0.19817 -0.16957 -0.03711 -0.03545 0.00221 0.01832 0.08245 0.09429 0.09670 0.10043 0.10948 0.11545 0.12719 0.13261 0.13521 0.14372 0.15402 0.15926 0.16576 0.16757 0.17555 0.18350 0.18981 0.20305 0.20977 0.22348 0.22953 0.24474 0.25447 0.27112 0.27664 0.27978 0.29385 0.30266 0.30967 0.32103 0.32720 0.34631 0.34973 0.36021 0.36407 0.37185 0.37798 0.38957 0.40484 0.40703 0.40883 0.41656 0.42669 0.44349 0.45124 0.47103 0.48294 0.49805 0.50744 0.52194 0.53325 0.56948 0.57386 0.61224 0.62013 0.62469 0.63293 0.66409 0.71268 0.72536 0.74942 0.76193 0.80472 0.86160 0.88090 0.89202 0.90907 0.91689 0.93094 0.97452 0.97822 0.98653 1.00083 1.03530 1.04274 1.07454 1.08072 1.09490 1.11873 1.15628 1.16744 1.18354 1.21269 1.25925 1.32541 1.35485 1.35748 1.48823 1.52077 5.11605 5.14118 5.19483 7.30878 22.32448 22.50473 22.54133 22.55684 22.57136 22.62632 22.63324 22.66613 22.68730 22.77961 31.52471 191.53212 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 S 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 -0.048249 -0.104539 -0.489472 -0.264693 0.448630 -0.633623 -0.701325 -0.376622 -0.448142 -0.224855 -0.219752 -0.245614 0.227788 0.191715 0.199231 0.225580 0.218162 0.253487 0.193909 0.268173 0.258606 0.262689 0.232083 0.224275 0.224381 0.227108 0.101069 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N C C C C C C C C C C 0.052820 -0.104539 -0.069970 0.160117 0.448630 0.031935 -0.174545 -0.113933 -0.216058 -0.000580 0.004630 -0.018506 0.00000 3.63813939e-01 1.32504674e-01 3.32756229e-01 1.83492010e+02 -1.05638325e+00 1.22070595e+02 6.44817412e+00 6.72652255e+00 7.87577887e+01 -22.3200 0.0025 0.0027 0.0028 4.9493 8.1059 22.2791 35.6337 36.8779 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0707 34.6976 36.8577 88.7386 97.9243 112.5887 160.8265 199.7985 232.7376 249.0752 325.7198 342.2554 362.7802 406.2144 459.9650 495.4377 602.7763 616.6186 698.0595 705.6508 744.9636 784.8894 790.9560 809.1358 853.9671 858.8793 914.6124 978.3084 982.4478 990.0569 993.6332 999.3855 1023.1001 1029.9713 1078.7278 1081.3232 1106.7645 1122.6822 1167.0973 1169.6189 1179.9735 1209.4609 1235.1903 1260.7021 1265.6826 1306.0954 1315.1245 1340.8264 1377.1726 1390.7433 1431.7713 1442.5449 1452.0944 1459.8987 1472.3137 1477.0922 1481.9318 1484.0642 1595.0420 1614.4636 2440.6985 2847.8344 2870.1849 2880.6349 2992.1463 3032.2405 3037.3800 3040.5586 3091.9251 3113.0685 3116.9158 3123.0136 3136.1027 3147.3262 3161.8887 2.0161 4.7029 4.0625 1.6869 2.8871 1.7688 4.4854 1.2043 3.1453 3.9593 3.2594 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