Gaussian 09 GINC-KIMIK2077 CBGUSER 000018098 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:10,9,7,8,4,5,6,3,1,2/E:(3,4)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1,10.1/rA:17O1O1NCC3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s3;s2s3;s5;s6s7;s4;s9;s4;s4;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12117.inp" -scrdir="/scratch/" chk=000018098.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000018098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 6 7 7 8 9 9 10 10 5 6 4 5 6 9 11 12 7 8 8 13 14 10 15 16 17 1.2193 1.2193 1.4495 1.369 1.3683 1.4925 1.0955 1.0951 1.471 1.4714 1.3335 1.0769 1.077 1.3379 1.0873 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 9 9 11 1 1 3 2 2 3 5 5 8 6 6 7 4 4 10 9 9 16 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 6 6 9 11 12 11 12 12 3 7 7 3 8 8 8 13 13 7 14 14 10 15 15 16 17 17 124.4907 124.4929 111.0165 109.0774 108.8229 109.1539 111.6241 109.3334 108.794 129.7002 124.0627 106.237 129.9044 123.8956 106.1999 108.2419 124.5254 127.2327 108.3046 124.486 127.2094 123.8692 117.6865 118.4373 120.4168 121.5612 118.0219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 11 11 12 12 1 1 3 3 2 2 3 3 5 5 13 13 4 4 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 9 11 12 9 11 12 1 7 1 7 2 8 2 8 10 15 10 15 10 15 8 13 8 13 7 14 7 14 6 14 6 14 16 17 16 17 89.9136 -148.0911 -29.4898 -90.074 31.9213 150.5227 -0.2008 179.8974 179.7882 -0.1136 0.1922 -179.9031 -179.7968 0.1079 118.5658 -62.4164 -1.7214 177.2964 -122.1423 56.8755 -179.8348 0.1229 0.074 -179.9683 179.8538 -0.1208 -0.0581 179.9673 -0.0097 179.9641 -179.9659 0.0079 179.5317 -0.562 0.5208 -179.5729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2671 LenP2D= 9871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.23D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00786 0.00867 0.01367 0.01580 0.01704 0.01734 0.01946 0.02096 0.02414 0.02910 0.02980 0.04371 0.05231 0.06752 0.10075 0.13239 0.14505 0.15993 0.16000 0.16014 0.16026 0.21942 0.22189 0.22731 0.24382 0.24756 0.24995 0.25010 0.32588 0.33614 0.34086 0.34217 0.34726 0.35212 0.35414 0.35476 0.36275 0.36367 0.39069 0.43381 0.49795 0.57009 0.59767 0.91352 0.95616 RFO step: Lambda=-2.26717258D-06. 1 2 3 0.00281232 0.00000380 0.00000000 0.00000282 0.00000121 0.00000121 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.37457 2.37223 2.79168 2.68316 2.68607 2.87038 2.08572 2.09022 2.85321 2.85440 2.57112 2.06003 2.06012 2.55966 2.07692 2.07052 2.07278 2.17797 2.17844 1.92650 1.96266 1.87798 1.86292 1.93007 1.92449 1.90338 2.18893 2.24269 1.85153 2.19211 2.24125 1.84967 1.89802 2.12565 2.25951 1.89905 2.12508 2.25904 2.16077 2.01911 2.10319 2.12115 2.12184 2.04018 1.54294 -2.61061 -0.56960 -1.57131 0.55832 2.59933 0.03181 -3.11750 -3.13372 0.00015 -0.04437 3.11512 3.12118 -0.00252 2.07179 -1.08609 -0.02803 3.09727 -2.13452 0.99078 3.13614 -0.00372 0.00259 -3.13727 -3.11883 0.01671 0.00420 3.13974 -0.00414 -3.13907 3.13555 0.00062 3.12217 -0.02659 -0.00238 3.13204 -0.00044 -0.00046 -0.00032 -0.00037 -0.00026 0.00014 -0.00004 -0.00002 -0.00002 -0.00005 0.00030 -0.00004 -0.00003 0.00008 0.00000 -0.00004 0.00003 -0.00006 -0.00010 0.00016 -0.00010 0.00001 0.00003 0.00005 0.00005 -0.00004 0.00025 -0.00028 0.00003 0.00024 -0.00025 0.00001 -0.00010 0.00014 -0.00004 -0.00010 0.00013 -0.00003 0.00011 0.00004 -0.00016 -0.00004 0.00001 0.00003 -0.00005 -0.00005 -0.00007 -0.00002 -0.00002 -0.00004 -0.00001 0.00007 -0.00004 0.00004 0.00002 -0.00007 0.00004 -0.00005 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00006 0.00006 -0.00002 -0.00003 -0.00007 -0.00007 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00003 0.00002 -0.00012 -0.00006 -0.00008 -0.00035 -0.00050 -0.00002 0.00005 0.00005 0.00045 0.00047 0.00033 0.00003 0.00004 0.00005 0.00013 0.00002 0.00005 -0.00019 -0.00022 0.00044 0.00004 0.00008 -0.00018 0.00000 0.00012 -0.00008 0.00016 -0.00005 -0.00012 0.00023 -0.00013 -0.00009 -0.00012 0.00056 -0.00044 -0.00012 0.00055 -0.00043 0.00036 0.00010 -0.00046 -0.00042 0.00019 0.00023 0.00233 0.00242 0.00228 0.00046 0.00055 0.00041 -0.00159 -0.00039 0.00005 0.00125 0.00155 0.00032 -0.00009 -0.00131 -0.00006 -0.00009 -0.00019 -0.00023 -0.00018 -0.00022 0.00058 0.00043 -0.00067 -0.00082 -0.00041 -0.00050 0.00087 0.00077 -0.00012 -0.00002 0.00005 0.00015 -0.00040 -0.00023 -0.00037 -0.00019 -0.00038 -0.00047 -0.00068 -0.00044 -0.00011 0.00028 -0.00018 -0.00015 -0.00068 -0.00077 0.00002 -0.00018 -0.00018 0.00004 -0.00021 -0.00014 -0.00006 0.00012 -0.00001 -0.00019 -0.00058 -0.00011 0.00052 0.00023 0.00014 -0.00020 0.00086 -0.00104 0.00018 0.00074 -0.00085 0.00012 -0.00006 0.00000 0.00006 -0.00004 -0.00002 0.00007 0.00003 0.00026 -0.00030 0.00027 -0.00016 -0.00010 -0.00702 -0.00717 -0.00719 -0.00290 -0.00305 -0.00307 0.00182 0.00248 -0.00178 -0.00112 -0.00148 -0.00239 0.00213 0.00122 0.00035 -0.00026 0.00071 0.00011 0.00072 0.00012 0.00127 0.00139 0.00057 0.00070 -0.00181 -0.00163 -0.00085 -0.00067 0.00017 -0.00002 0.00003 -0.00016 -0.00078 0.00040 -0.00016 0.00102 -0.00051 -0.00053 -0.00076 -0.00080 -0.00060 0.00027 -0.00013 -0.00010 -0.00024 -0.00031 0.00034 -0.00014 -0.00014 0.00009 -0.00007 -0.00013 0.00000 -0.00007 -0.00023 0.00025 -0.00054 -0.00002 0.00033 0.00023 0.00026 -0.00027 0.00103 -0.00108 0.00006 0.00098 -0.00097 0.00003 -0.00018 0.00056 -0.00038 -0.00016 0.00053 -0.00037 0.00039 0.00036 -0.00076 -0.00015 0.00003 0.00013 -0.00468 -0.00475 -0.00490 -0.00244 -0.00250 -0.00266 0.00023 0.00210 -0.00174 0.00012 0.00007 -0.00207 0.00204 -0.00009 0.00029 -0.00035 0.00052 -0.00012 0.00054 -0.00010 0.00184 0.00182 -0.00011 -0.00013 -0.00222 -0.00214 0.00002 0.00010 0.00005 -0.00004 0.00008 -0.00002 -0.00119 0.00017 -0.00053 0.00083 2.37407 2.37170 2.79092 2.68236 2.68547 2.87065 2.08558 2.09012 2.85297 2.85410 2.57146 2.05989 2.05999 2.55975 2.07684 2.07040 2.07277 2.17790 2.17821 1.92675 1.96212 1.87796 1.86326 1.93030 1.92475 1.90311 2.18996 2.24161 1.85159 2.19308 2.24028 1.84970 1.89784 2.12621 2.25913 1.89888 2.12561 2.25868 2.16116 2.01947 2.10242 2.12099 2.12187 2.04031 1.53826 -2.61536 -0.57450 -1.57375 0.55582 2.59668 0.03205 -3.11540 -3.13546 0.00027 -0.04430 3.11305 3.12322 -0.00262 2.07209 -1.08644 -0.02750 3.09716 -2.13398 0.99068 3.13798 -0.00190 0.00248 -3.13740 -3.12104 0.01458 0.00422 3.13984 -0.00409 -3.13911 3.13562 0.00060 3.12098 -0.02642 -0.00291 3.13287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000458 0.000128 0.008213 0.002813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.548633e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 4 5 6 7 7 8 9 9 10 10 5 6 4 5 6 9 11 12 7 8 8 13 14 10 15 16 17 1.2566 1.2553 1.4773 1.4199 1.4214 1.5189 1.1037 1.1061 1.5099 1.5105 1.3606 1.0901 1.0902 1.3545 1.0991 1.0957 1.0969 -DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 4 5 3 3 3 9 9 11 1 1 3 2 2 3 5 5 8 6 6 7 4 4 10 9 9 16 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 6 6 9 11 12 11 12 12 3 7 7 3 8 8 8 13 13 7 14 14 10 15 15 16 17 17 124.7886 124.8155 110.3805 112.4522 107.6005 106.7377 110.5846 110.2654 109.0559 125.4165 128.4969 106.0849 125.5984 128.4144 105.978 108.7486 121.7909 129.4604 108.8073 121.7579 129.4337 123.803 115.6866 120.5037 121.5328 121.5726 116.8934 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 11 11 12 12 1 1 3 3 2 2 3 3 5 5 13 13 4 4 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 9 11 12 9 11 12 1 7 1 7 2 8 2 8 10 15 10 15 10 15 8 13 8 13 7 14 7 14 6 14 6 14 16 17 16 88.4041 -149.5769 -32.6355 -90.0295 31.9895 148.9309 1.8228 -178.6197 -179.549 0.0084 -2.542 178.4831 178.8303 -0.1446 118.7051 -62.2284 -1.6058 177.4608 -122.2988 56.7677 179.6876 -0.2132 0.1485 -179.7523 -178.6955 0.9576 0.2408 179.8939 -0.2372 -179.8553 179.6536 0.0355 178.8872 -1.5235 -0.1365 -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 = 0.0001|-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 = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,9,7,8,4,5,6,3,1,2/E:(3,4)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1,10.1/rA:17O1O1NCC3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s3;s2s3;s5;s6s7;s4;s9;s4;s4;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.603689 0.000000 2.343764 2.345162 0.000000 2.979703 2.982702 1.449503 0.000000 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1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13248 0.85918 0.97803 0.83430 1.29939 1.07249 1.02146 0.42010 0.19799 0.35668 1.13249 0.85917 0.97860 0.83473 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3.1446 -1045.3763 -653.5688 -137.6645 26.0847 4.7803 -34.0645 6.4980 4.8246 -2.6637 -273.1908 -196.3167 -110.0806 -6.9468 -5.6971 -1.6594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,9,7,8,4,5,6,3,1,2/E:(3,4)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1,10.1/rA:17O1O1NCC3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s3;s2s3;s5;s6s7;s4;s9;s4;s4;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.697847 0.000000 2.379683 2.381928 0.000000 2.997126 3.002136 1.477293 0.000000 1.256570 3.540415 1.419867 2.567478 0.000000 3.541019 1.255329 1.421409 2.569152 2.332837 0.000000 2.494109 3.550666 2.341710 3.779406 1.509853 2.336199 0.000000 3.551125 2.492739 2.341790 3.779775 2.334820 1.510485 1.360577 0.000000 3.654912 3.690355 2.490689 1.518939 3.385527 3.400722 4.555475 4.560763 0.000000 5.001913 4.011641 3.557245 2.535969 4.632242 4.121878 5.658783 5.422237 1.354515 0.000000 3.958488 2.689946 2.094429 1.103713 3.384173 2.695165 4.388409 4.100816 2.168921 2.662335 0.000000 2.677015 3.954742 2.084950 1.106099 2.681861 3.376349 4.086380 4.376525 2.166678 3.262508 1.799668 0.000000 2.866898 4.594521 3.374350 4.761476 2.280841 3.407785 1.090122 2.219191 5.482063 6.632770 5.428519 4.938472 0.000000 4.595202 2.864873 3.374643 4.762311 3.406453 2.281106 2.218994 1.090171 5.491311 6.221655 4.954151 5.417195 2.745859 0.000000 3.308553 4.419757 2.852373 2.227622 3.303780 3.891857 4.508798 4.772959 1.099056 2.133995 3.126309 2.566747 5.289237 5.738374 0.000000 5.687871 4.902128 4.467007 3.536868 5.408621 5.007140 6.403254 6.208086 2.141856 1.095674 3.755571 4.181052 7.318400 6.971245 2.485447 0.000000 5.613878 3.764534 3.841604 2.793291 5.105722 4.174549 6.042179 5.608613 2.143271 1.096866 2.459058 3.579718 7.081826 6.321602 3.118232 1.868381 0.000000 1.9582678 1.1431299 0.7854664 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2658 LenP2D= 9775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.57D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -475.272650762966 -475.161147546806 0.111503216160 -475.452936694718 -0.291789147912 -475.494782351301 -0.041845656583 -475.498417108971 -0.003634757669 -475.499716531047 -0.001299422077 -475.499932203537 -0.000215672490 -475.499954496407 -0.000022292870 -475.499955926689 -0.000001430283 -475.500028242823 -0.000072316134 -475.500028332515 -0.000000089692 -475.500028318526 0.000000013989 -475.500028373974 -0.000000055448 -475.500028377647 -0.000000003672 -475.500028378057 -0.000000000410 -475.500028378114 -0.000000000057 -475.500028378122 -0.000000000008 -475.500028378115 0.000000000007 -475.500028378 18 4.742661840729e+02 -2.114101546767e+03 6.625992521231e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22507937. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.14178932e-01 -7.41008827e-02 -1.18279780e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.015364687 0.059781014 0.008412741 -0.039451071 -0.044833686 0.013466581 -0.032981903 0.011343638 0.022005767 -0.006018702 0.003350385 0.001558500 0.030938287 -0.012535805 -0.012077230 0.031969315 -0.005746128 -0.013045745 0.022236719 0.003650872 -0.007819549 0.018122736 -0.013604725 -0.007240465 -0.005592563 0.004821351 -0.002446106 -0.009324363 -0.004831587 -0.002854307 -0.002127693 -0.003924868 0.002338335 0.004014065 0.005205353 0.004851545 0.005731357 0.008033792 -0.001765801 0.001429673 -0.009853816 -0.001009547 0.005364799 0.006512677 -0.003108541 -0.005911446 -0.000737888 -0.005293063 -0.003034526 -0.006630578 0.004026882 0.059781014 0.016380800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -475.516806822123 -475.516863481316 -0.000056659193 -475.516861894067 0.000001587249 -475.516863958694 -0.000002064627 -475.516864245210 -0.000000286516 -475.516864328715 -0.000000083506 -475.516864330144 -0.000000001429 -475.516864330357 -0.000000000213 -475.516864330387 -0.000000000030 -475.516864330401 -0.000000000014 -475.516864330 10 4.733064153366e+02 -2.088589469729e+03 6.505197349140e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22506056. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -18.782710 -18.782299 -14.062873 -10.036934 -10.036556 -9.955189 -9.954650 -9.954150 -9.918710 -9.906267 -0.997270 -0.979819 -0.897047 -0.778421 -0.715869 -0.645354 -0.633032 -0.564339 -0.535991 -0.505259 -0.455625 -0.443042 -0.436234 -0.423218 -0.404512 -0.392278 -0.387753 -0.378358 -0.364371 -0.350809 -0.325090 -0.282895 -0.260549 -0.249546 -0.240802 -0.233053 -0.144503 -0.040681 -0.008095 0.001017 0.079079 0.095968 0.101253 0.110639 0.116248 0.126979 0.129525 0.138071 0.148769 0.172618 0.175676 0.206959 0.224566 0.228877 0.236732 0.258086 0.279196 0.286070 0.293635 0.308009 0.309580 0.325794 0.331555 0.341947 0.357690 0.361777 0.374988 0.395589 0.418005 0.429967 0.436146 0.443145 0.455317 0.477604 0.493873 0.514178 0.553785 0.582332 0.622425 0.635862 0.699345 0.701086 0.742582 0.744743 0.761834 0.769001 0.804003 0.855001 0.880271 0.883651 0.894906 0.977948 1.019042 1.037463 1.051945 1.081209 1.134151 1.165064 1.219019 1.305037 1.327786 1.458331 1.648751 1.662022 22.256294 22.390080 22.420177 22.475179 22.567453 22.654269 22.672749 31.477529 41.514151 41.519945 29.117130 29.117125 22.044232 15.957408 15.957566 15.958136 15.953767 15.955511 15.957042 15.956942 2.399329 2.671516 2.184630 1.573884 1.629359 1.610429 1.969447 1.506327 1.463329 1.276674 1.690397 1.172083 1.303518 1.485271 1.376607 2.236477 1.288672 2.206353 1.725906 1.315492 1.170501 1.585373 2.033568 2.005386 1.390887 2.406933 1.927472 1.394346 2.251408 1.843564 1.553521 1.490298 1.398321 1.243504 1.321286 1.356766 1.510939 1.333313 1.207935 2.022640 1.466747 0.866063 1.747367 1.683951 1.391826 1.570480 1.489233 1.927800 1.646795 1.602458 1.581320 1.837287 1.584712 1.607834 1.452690 1.804220 2.075533 1.513157 1.925278 1.960214 2.218846 1.784669 2.538771 2.124399 1.905192 3.230903 1.985418 2.835850 2.906342 2.499362 2.385050 2.109695 2.547212 2.600805 2.629520 2.647637 2.563544 3.036015 2.917468 2.874608 2.871279 2.851595 2.909039 2.873057 2.834646 2.582753 2.659529 2.681234 2.810132 2.780723 2.903364 3.729449 5.162566 5.162980 57.411613 57.396557 57.411484 57.381950 57.394706 57.390809 57.395856 80.075926 105.843269 105.844104 4.733064153366D+02 PT416.100S 2017-04-27T15:27:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.172097 -0.171360 -0.125677 -0.466539 0.148221 0.173069 -0.277500 -0.282876 -0.030173 -0.561167 0.242040 0.253490 0.282371 0.282343 0.250503 0.224691 0.230659 0.00000 -9.95519 -9.95465 -9.95415 -9.91871 -9.90627 -0.99727 -0.97982 -0.89705 -0.77842 -0.71587 -0.64535 -0.63303 -0.56434 -0.53599 -0.50526 -0.45563 -0.44304 -0.43623 -0.42322 -0.40451 -0.39228 -0.38775 -0.37836 -0.36437 -0.35081 -0.32509 -0.28290 -0.26055 -0.24955 -0.24080 -0.23305 -0.14450 -0.04068 -0.00809 0.00102 0.07908 0.09597 0.10125 0.11064 0.11625 0.12698 0.12952 0.13807 0.14877 0.17262 0.17568 0.20696 0.22457 0.22888 0.23673 0.25809 0.27920 0.28607 0.29363 0.30801 0.30958 0.32579 0.33156 0.34195 0.35769 0.36178 0.37499 0.39559 0.41801 0.42997 0.43615 0.44315 0.45532 0.47760 0.49387 0.51418 0.55379 0.58233 0.62242 0.63586 0.69934 0.70109 0.74258 0.74474 0.76183 0.76900 0.80400 0.85500 0.88027 0.88365 0.89491 0.97795 1.01904 1.03746 1.05195 1.08121 1.13415 1.16506 1.21902 1.30504 1.32779 1.45833 1.64875 1.66202 22.25629 22.39008 22.42018 22.47518 22.56745 22.65427 22.67275 31.47753 41.51415 41.51995 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 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 -18.78271 -18.78230 -14.06287 -10.03693 -10.03656 -9.95519 -9.95465 -9.95415 -9.91871 -9.90627 -0.99727 -0.97982 -0.89705 -0.77842 -0.71587 -0.64535 -0.63303 -0.56434 -0.53599 -0.50526 -0.45563 -0.44304 -0.43623 -0.42322 -0.40451 -0.39228 -0.38775 -0.37836 -0.36437 -0.35081 -0.32509 -0.28290 -0.26055 -0.24955 -0.24080 -0.23305 -0.14450 -0.04068 -0.00809 0.00102 0.07908 0.09597 0.10125 0.11064 0.11625 0.12698 0.12952 0.13807 0.14877 0.17262 0.17568 0.20696 0.22457 0.22888 0.23673 0.25809 0.27920 0.28607 0.29363 0.30801 0.30958 0.32579 0.33156 0.34195 0.35769 0.36178 0.37499 0.39559 0.41801 0.42997 0.43615 0.44315 0.45532 0.47760 0.49387 0.51418 0.55379 0.58233 0.62242 0.63586 0.69934 0.70109 0.74258 0.74474 0.76183 0.76900 0.80400 0.85500 0.88027 0.88365 0.89491 0.97795 1.01904 1.03746 1.05195 1.08121 1.13415 1.16506 1.21902 1.30504 1.32779 1.45833 1.64875 1.66202 22.25629 22.39008 22.42018 22.47518 22.56745 22.65427 22.67275 31.47753 41.51415 41.51995 0.58055 -0.00070 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07265 0.08356 0.05241 0.00635 -0.00230 -0.00251 0.03851 0.01393 -0.00470 0.00930 0.03349 -0.00501 0.01225 -0.01807 0.00616 -0.03936 0.00678 -0.03487 -0.00176 0.00524 0.00035 0.00013 -0.00160 0.00003 0.00001 -0.00046 -0.00003 0.00125 0.00034 -0.00014 -0.00729 -0.02766 -0.01518 -0.01317 -0.00316 -0.01078 0.00526 0.00009 -0.01512 -0.01589 -0.02467 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0.02007 -0.45450 -0.35048 0.28809 0.00167 0.03148 -0.10995 -0.27530 -0.97730 0.04661 -0.04006 0.05692 -0.34831 1.07595 -0.25247 0.54367 -0.34392 -0.10852 2.27376 1.64074 1.29900 1.83865 0.92516 0.02503 0.23103 -0.02877 -0.03564 0.03038 0.01414 -0.05646 -0.01653 0.06820 -0.00200 -0.00505 0.01137 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13256 0.85911 0.98183 0.85194 1.29240 1.05037 1.01844 0.42809 0.21411 0.36634 1.13257 0.85910 0.98248 0.85131 1.22219 1.12615 1.01189 0.37059 0.27634 0.35989 1.15923 0.83097 0.82800 0.69773 0.98330 0.96902 1.12811 0.14570 0.04393 0.41129 1.17429 0.81425 0.73602 0.67813 0.76898 0.97506 0.90898 0.05606 0.19539 0.12894 1.17457 0.81417 0.79898 0.23482 0.86617 0.86566 0.75060 0.10675 0.05050 0.16175 1.17457 0.81416 0.79932 0.22784 0.88874 0.84032 0.75244 0.08861 0.05959 0.15943 1.17445 0.81411 0.76487 0.53992 0.91159 0.92245 0.75785 0.15650 -0.00969 0.21536 1.17445 0.81411 0.76522 0.54227 0.87964 0.95742 0.75387 0.10272 0.05325 0.21018 1.17449 0.81420 0.76367 0.43444 0.86540 0.86311 0.84350 0.04479 0.12947 0.08991 1.17448 0.81429 0.75889 0.58487 0.87914 0.85196 0.87086 0.16063 0.19647 0.25367 0.50824 0.25501 0.50674 0.24593 0.50664 0.21868 0.50660 0.21882 0.51361 0.24528 0.51226 0.26740 0.51149 0.26444 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.195176 -0.192509 -0.197302 -0.436080 0.176026 0.194980 -0.247416 -0.253142 -0.022967 -0.545267 0.236743 0.247328 0.274683 0.274576 0.241113 0.220341 0.224069 0.00000 3.52596186e-01 -1.24314043e-01 -2.11172115e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8962 -0.3160 -0.5367 1.0914 -47.6853 -71.0989 -56.1441 -4.3600 -1.7453 0.2319 10.6241 -12.7895 2.1653 -4.3600 -1.7453 0.2319 24.6855 -4.7592 3.4102 2.8680 -11.5637 -12.4307 -0.5042 2.5419 -4.9567 3.1945 -1095.6982 -683.0087 -140.1189 33.4608 6.3761 -33.2632 10.0417 3.4568 -0.1857 -285.5020 -209.7622 -115.0931 -7.4387 -6.7772 -0.2909 0 -475.5168643 8.508E-9 2.25E-4 7.8987941,-9.5086655,1.6098714,-3.2415731,-1.2976059,0.1724236 C01 [X(C7H7N1O2)] 0.3525962 -0.124314 -0.2111721 @ 0.000221302 -0.000404374 -0.000204510 0.000368560 0.000276500 -0.000225250 0.000319654 0.000031104 -0.000129456 0.000301651 -0.000018860 -0.000023409 -0.000660299 0.000105156 0.000358252 -0.000521966 0.000081983 0.000494234 0.000112007 0.000559148 -0.000119345 -0.000176294 -0.000539013 -0.000060406 0.000124684 0.000012556 -0.000010642 -0.000097496 -0.000045198 -0.000145890 0.000022799 0.000023262 -0.000024926 0.000003491 -0.000059098 0.000060646 0.000005738 -0.000091204 -0.000002533 0.000049450 0.000076005 0.000009092 -0.000084408 -0.000024599 -0.000056729 0.000018185 0.000028901 0.000043491 -0.000007058 -0.000012270 0.000037382 130.0804 AuxInfo=1/0/N:10,9,7,8,4,5,6,3,1,2/E:(3,4)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1,10.1/rA:17O1O1NCC3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s3;s2s3;s5;s6s7;s4;s9;s4;s4;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000018098 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:10,9,7,8,4,5,6,3,1,2/E:(3,4)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1,10.1/rA:17O1O1NCC3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s3;s2s3;s5;s6s7;s4;s9;s4;s4;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20322.inp" -scrdir="/scratch/" chk=000018098-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000018098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000661 0.000225 0.039904 0.016932 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.398552e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 489.2464154516 114 268 114 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,9,7,8,4,5,6,3,1,2/E:(3,4)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1,10.1/rA:17O1O1NCC3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s3;s2s3;s5;s6s7;s4;s9;s4;s4;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.697847 0.000000 2.379683 2.381929 0.000000 2.997126 3.002136 1.477293 0.000000 1.256570 3.540416 1.419867 2.567478 0.000000 3.541019 1.255329 1.421410 2.569152 2.332837 0.000000 2.494109 3.550667 2.341710 3.779406 1.509853 2.336200 0.000000 3.551125 2.492740 2.341789 3.779775 2.334820 1.510485 1.360577 0.000000 3.654913 3.690355 2.490689 1.518939 3.385527 3.400722 4.555475 4.560763 0.000000 5.001913 4.011641 3.557245 2.535969 4.632243 4.121878 5.658783 5.422237 1.354515 0.000000 3.958489 2.689946 2.094430 1.103713 3.384174 2.695165 4.388409 4.100816 2.168921 2.662334 0.000000 2.677015 3.954743 2.084951 1.106099 2.681862 3.376350 4.086380 4.376525 2.166678 3.262509 1.799669 0.000000 2.866898 4.594522 3.374349 4.761476 2.280840 3.407785 1.090121 2.219191 5.482063 6.632769 5.428519 4.938472 0.000000 4.595203 2.864873 3.374643 4.762311 3.406453 2.281106 2.218994 1.090171 5.491311 6.221655 4.954151 5.417196 2.745859 0.000000 3.308553 4.419758 2.852373 2.227622 3.303780 3.891858 4.508798 4.772959 1.099057 2.133995 3.126309 2.566747 5.289236 5.738374 0.000000 5.687871 4.902128 4.467007 3.536869 5.408621 5.007141 6.403255 6.208086 2.141856 1.095674 3.755571 4.181052 7.318400 6.971246 2.485447 0.000000 5.613878 3.764534 3.841604 2.793290 5.105722 4.174548 6.042179 5.608613 2.143271 1.096867 2.459057 3.579718 7.081826 6.321602 3.118232 1.868382 0.000000 C7H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,9,7,8,4,5,6,3,1,2/E:(3,4)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1,10.1/rA:17O1O1NCC3C3C3C3C3C3HHHHHHH/rB:;;s3;s1s3;s2s3;s5;s6s7;s4;s9;s4;s4;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; 1.9582672 1.1431299 0.7854663 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= 2775 NPrTT= 14427 LenC2= 2658 LenP2D= 9775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.57D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -475.285707410899 -475.083809404057 0.201898006842 -475.453838073584 -0.370028669528 -475.511076738969 -0.057238665385 -475.514453221268 -0.003376482299 -475.516633886004 -0.002180664736 -475.516716398807 -0.000082512803 -475.516753631774 -0.000037232966 -475.516756131065 -0.000002499292 -475.516857382217 -0.000101251152 -475.516857358527 0.000000023690 -475.516857477280 -0.000000118753 -475.516857511887 -0.000000034606 -475.516857521121 -0.000000009234 -475.516857522702 -0.000000001582 -475.516857522844 -0.000000000141 -475.516857522858 -0.000000000014 -475.516857522871 -0.000000000013 -475.516857523 18 4.733064454071e+02 -2.088589464453e+03 6.505197460714e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22506244. IVT= 59128 IEndB= 59128 NGot= 402653184 MDV= 381106767 LenX= 381106767 LenY= 381093330 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22499348. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.20D-15 1.85D-09 XBig12= 3.36D+02 1.23D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.20D-15 1.85D-09 XBig12= 1.68D+02 2.47D+00. 51 vectors produced by pass 2 Test12= 5.20D-15 1.85D-09 XBig12= 1.03D+00 1.23D-01. 51 vectors produced by pass 3 Test12= 5.20D-15 1.85D-09 XBig12= 6.51D-04 3.12D-03. 35 vectors produced by pass 4 Test12= 5.20D-15 1.85D-09 XBig12= 1.59D-07 4.67D-05. 4 vectors produced by pass 5 Test12= 5.20D-15 1.85D-09 XBig12= 1.50D-11 3.80D-07. 2 vectors produced by pass 6 Test12= 5.20D-15 1.85D-09 XBig12= 2.81D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 245 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.760 12.726 101.491 2.554 0.931 49.443 154.995 61.487 298.163 6.677 4.773 75.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT382.900S 2017-04-27T15:29:36.000+02:00 -18.78271 -18.78230 -14.06287 -10.03693 -10.03656 -9.95519 -9.95465 -9.95415 -9.91871 -9.90627 -0.99727 -0.97982 -0.89705 -0.77842 -0.71587 -0.64535 -0.63303 -0.56434 -0.53599 -0.50526 -0.45562 -0.44304 -0.43623 -0.42322 -0.40451 -0.39228 -0.38775 -0.37836 -0.36437 -0.35081 -0.32509 -0.28289 -0.26055 -0.24954 -0.24080 -0.23305 -0.14450 -0.04068 -0.00809 0.00102 0.07908 0.09597 0.10125 0.11064 0.11625 0.12698 0.12953 0.13807 0.14877 0.17262 0.17568 0.20696 0.22458 0.22889 0.23674 0.25809 0.27921 0.28607 0.29364 0.30801 0.30958 0.32580 0.33156 0.34195 0.35769 0.36178 0.37499 0.39560 0.41801 0.42996 0.43615 0.44316 0.45532 0.47761 0.49387 0.51418 0.55379 0.58233 0.62242 0.63587 0.69934 0.70108 0.74258 0.74474 0.76184 0.76900 0.80401 0.85500 0.88027 0.88365 0.89491 0.97795 1.01904 1.03747 1.05195 1.08121 1.13415 1.16506 1.21902 1.30504 1.32779 1.45834 1.64875 1.66202 22.25630 22.39008 22.42018 22.47518 22.56745 22.65427 22.67275 31.47753 41.51415 41.51995 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.195179 -0.192522 -0.197330 -0.436077 0.176035 0.195020 -0.247418 -0.253145 -0.022946 -0.545286 0.236737 0.247327 0.274682 0.274578 0.241110 0.220343 0.224069 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.195179 -0.192522 -0.197330 0.047987 0.176035 0.195020 0.027264 0.021433 0.218164 -0.100873 0.00000 -3.52593949e-01 1.21867645e-01 -2.12622783e-01 9.67603931e+01 1.27261321e+01 1.01490879e+02 2.55422328e+00 9.30665702e-01 4.94430857e+01 -5.0890 0.0007 0.0009 0.0010 5.9739 10.9317 37.3604 63.6019 118.1485 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1108 63.5699 118.1384 151.9020 233.1726 295.8050 316.8634 364.8191 413.8257 545.2973 566.7458 616.4971 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