Gaussian 09 GINC-KIMIK2019 CBGUSER 000089209 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 106.059 0 1 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/rA:21OONCCCCCHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s7;s4;s5;s5;s3;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10943.inp" -scrdir="/scratch/" chk=000089209.chk nprocshared=4 mem=7GB #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 000089209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 4 20 6 21 5 7 12 5 6 9 10 11 13 14 8 15 16 17 18 19 1.4281 0.9726 1.4243 0.9725 1.4386 1.4632 1.0193 1.5276 1.5252 1.0971 1.098 1.0981 1.095 1.0939 1.5147 1.0965 1.0963 1.0952 1.0952 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 5 5 7 1 1 1 5 5 6 3 3 3 4 4 10 2 2 2 4 4 13 3 3 3 8 8 15 7 7 7 17 17 18 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 20 21 7 12 12 5 6 9 6 9 9 4 10 11 10 11 11 4 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 107.4968 107.0159 111.6054 110.27 109.7776 109.5568 108.3236 106.2555 113.1773 109.8127 109.4708 112.8887 110.5861 110.5975 108.3472 108.4122 105.7201 108.8502 107.4865 108.3921 110.7818 111.8114 109.3905 111.4871 110.1359 109.9418 108.9311 108.4842 107.7677 111.1791 111.2294 110.2921 108.174 107.9246 107.9129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 21 21 21 7 7 7 12 12 12 5 5 5 12 12 12 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 3 3 3 15 15 15 16 16 16 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 4 4 4 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 6 9 4 13 14 4 10 11 4 10 11 8 15 16 8 15 16 3 10 11 3 10 11 3 10 11 2 13 14 2 13 14 2 13 14 17 18 19 17 18 19 17 18 19 179.682 -56.4261 61.1105 -179.5677 -59.5253 58.6117 -178.5586 59.8704 -56.8952 59.1498 -62.4212 -179.1868 178.5228 -60.4333 58.1728 -58.9032 62.1407 -179.2531 -178.1054 -55.2776 59.0056 60.8965 -176.2757 -61.9925 -61.7633 61.0646 175.3477 57.136 -60.8444 176.8545 178.8289 60.8484 -61.4526 -58.3217 -176.3021 61.3968 -59.8506 60.7708 -179.5309 178.4051 -60.9735 58.7247 61.3523 -178.0263 -58.328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 126 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 21 21 21 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= 13737 LenC2= 2659 LenP2D= 9464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.07D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00314 0.00535 0.00579 0.00784 0.01169 0.01263 0.02621 0.04423 0.04497 0.04515 0.05207 0.05633 0.05687 0.05700 0.05763 0.06058 0.06271 0.07778 0.09219 0.09453 0.11290 0.11718 0.12695 0.12778 0.13427 0.15996 0.16002 0.16133 0.16373 0.16739 0.17733 0.20177 0.21964 0.22351 0.22841 0.23388 0.30336 0.31096 0.31130 0.33891 0.33981 0.34060 0.34085 0.34160 0.34214 0.34238 0.34295 0.34343 0.34958 0.36625 0.39944 0.41605 0.43728 0.44612 0.52898 0.53516 RFO step: Lambda=-1.07424720D-07. 1 2 3 0.00210319 0.00000240 0.00000000 0.00000172 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.77505 1.87875 2.79933 1.86702 2.79853 2.79948 1.94913 2.90066 2.89584 2.10618 2.10928 2.09210 2.09775 2.09019 2.90635 2.11566 2.09330 2.08659 2.09246 2.08790 1.85222 1.92275 1.99697 1.93816 1.93024 1.86181 1.91707 1.91311 1.97076 1.91668 1.88421 1.93349 1.98792 1.89408 1.88088 1.90296 1.86190 1.82658 1.92911 1.95179 1.91281 1.92355 1.91806 1.93538 1.96302 1.88175 1.90986 1.91338 1.85830 1.92729 1.93971 1.93402 1.88581 1.89653 1.87883 -2.91838 -0.77691 1.29058 -3.07211 -1.01416 1.12883 -3.02453 1.13499 -0.93594 1.05849 -1.06518 -3.13611 -3.10959 -0.96464 1.07883 -0.90531 1.23965 -3.00008 -3.03710 -0.85173 1.16282 1.13863 -2.95918 -0.94463 -0.96520 1.22017 -3.04846 0.98752 -1.08152 3.08868 3.06319 0.99415 -1.11884 -1.09773 3.11642 1.00343 -1.01134 1.08125 -3.11366 3.09645 -1.09414 0.99413 1.06446 -3.12613 -1.03786 0.00003 0.00005 0.00000 0.00005 0.00004 0.00001 0.00001 0.00003 0.00006 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00006 0.00002 0.00002 0.00005 0.00002 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00004 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00040 0.00000 -0.00022 0.00007 -0.00009 0.00007 0.00004 0.00005 0.00012 0.00009 0.00009 0.00007 0.00011 -0.00002 0.00000 0.00006 0.00004 0.00003 0.00001 0.00005 -0.00023 0.00008 0.00008 0.00016 0.00010 -0.00036 0.00008 0.00031 -0.00003 0.00012 -0.00011 0.00005 0.00017 0.00007 -0.00006 -0.00025 -0.00001 -0.00015 0.00025 0.00017 -0.00002 -0.00010 -0.00016 -0.00008 0.00012 -0.00012 0.00003 0.00008 -0.00003 -0.00005 0.00003 -0.00005 0.00002 0.00004 0.00001 -0.00025 -0.00046 -0.00036 0.00278 0.00279 0.00289 0.00178 0.00169 0.00155 0.00144 0.00135 0.00121 -0.00054 -0.00047 -0.00052 -0.00017 -0.00010 -0.00015 -0.00183 -0.00162 -0.00179 -0.00167 -0.00146 -0.00163 -0.00160 -0.00139 -0.00156 0.00044 0.00024 0.00051 0.00002 -0.00018 0.00009 0.00008 -0.00012 0.00015 0.00033 0.00035 0.00035 0.00021 0.00023 0.00023 0.00019 0.00020 0.00020 0.00021 0.00009 0.00007 0.00001 0.00007 -0.00001 -0.00004 0.00017 0.00019 -0.00003 -0.00010 -0.00006 -0.00005 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00010 -0.00005 0.00016 -0.00003 0.00003 0.00005 0.00003 -0.00009 0.00016 0.00006 -0.00021 0.00018 -0.00006 -0.00018 0.00010 -0.00014 0.00010 0.00003 -0.00003 -0.00028 0.00023 0.00005 0.00001 -0.00005 0.00008 -0.00006 0.00004 0.00004 -0.00005 -0.00009 -0.00007 0.00008 0.00002 0.00008 -0.00001 -0.00015 0.00009 -0.00020 0.00215 0.00242 0.00223 0.00099 0.00077 0.00081 0.00085 0.00063 0.00067 -0.00050 -0.00042 -0.00047 -0.00039 -0.00031 -0.00037 -0.00027 -0.00016 -0.00007 -0.00044 -0.00033 -0.00024 -0.00032 -0.00021 -0.00012 0.00009 0.00000 -0.00020 0.00028 0.00018 -0.00001 0.00031 0.00021 0.00002 0.00013 0.00005 0.00004 0.00004 -0.00004 -0.00005 0.00005 -0.00003 -0.00004 -0.00018 0.00009 -0.00015 0.00008 -0.00002 0.00006 0.00000 0.00022 0.00030 0.00006 -0.00001 0.00000 0.00006 -0.00004 0.00001 0.00004 0.00004 0.00001 0.00001 0.00002 -0.00013 0.00003 0.00023 0.00014 0.00013 -0.00031 0.00011 0.00022 0.00013 0.00018 -0.00032 0.00024 0.00011 -0.00011 0.00003 -0.00039 0.00009 -0.00012 0.00022 -0.00010 0.00021 -0.00005 -0.00014 -0.00013 0.00019 -0.00018 0.00007 0.00012 -0.00008 -0.00014 -0.00004 0.00003 0.00004 0.00012 0.00000 -0.00040 -0.00037 -0.00056 0.00493 0.00522 0.00512 0.00277 0.00246 0.00236 0.00229 0.00199 0.00188 -0.00103 -0.00090 -0.00099 -0.00056 -0.00042 -0.00051 -0.00210 -0.00178 -0.00186 -0.00211 -0.00179 -0.00187 -0.00192 -0.00160 -0.00168 0.00053 0.00023 0.00031 0.00030 0.00000 0.00008 0.00038 0.00009 0.00017 0.00046 0.00040 0.00039 0.00025 0.00019 0.00018 0.00024 0.00017 0.00016 2.77486 1.87884 2.79918 1.86710 2.79851 2.79954 1.94914 2.90088 2.89614 2.10624 2.10927 2.09210 2.09781 2.09014 2.90636 2.11570 2.09334 2.08660 2.09247 2.08792 1.85209 1.92278 1.99720 1.93829 1.93037 1.86150 1.91718 1.91333 1.97089 1.91686 1.88389 1.93372 1.98803 1.89397 1.88092 1.90257 1.86199 1.82646 1.92933 1.95169 1.91302 1.92350 1.91792 1.93526 1.96321 1.88157 1.90993 1.91350 1.85823 1.92715 1.93967 1.93404 1.88585 1.89665 1.87883 -2.91878 -0.77729 1.29002 -3.06717 -1.00894 1.13395 -3.02176 1.13745 -0.93358 1.06078 -1.06320 -3.13422 -3.11063 -0.96553 1.07783 -0.90587 1.23923 -3.00059 -3.03920 -0.85351 1.16096 1.13652 -2.96097 -0.94650 -0.96711 1.21858 -3.05014 0.98804 -1.08128 3.08899 3.06348 0.99416 -1.11876 -1.09735 3.11651 1.00359 -1.01088 1.08165 -3.11327 3.09670 -1.09396 0.99430 1.06470 -3.12596 -1.03770 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000020 0.005879 0.002103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.114956e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 4 20 6 21 5 7 12 5 6 9 10 11 13 14 8 15 16 17 18 19 1.4685 0.9942 1.4813 0.988 1.4809 1.4814 1.0314 1.535 1.5324 1.1145 1.1162 1.1071 1.1101 1.1061 1.538 1.1196 1.1077 1.1042 1.1073 1.1049 -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 = 0.0001|-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 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 4 6 5 5 7 1 1 1 5 5 6 3 3 3 4 4 10 2 2 2 4 4 13 3 3 3 8 8 15 7 7 7 17 17 18 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 20 21 7 12 12 5 6 9 6 9 9 4 10 11 10 11 11 4 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 106.1242 110.1657 114.4177 111.0481 110.5949 106.6736 109.84 109.6131 112.9163 109.8177 107.9573 110.7806 113.8992 108.5228 107.7666 109.0313 106.6789 104.6555 110.5299 111.8294 109.5962 110.2114 109.8968 110.8893 112.4727 107.8165 109.4268 109.6285 106.4728 110.4254 111.1372 110.8109 108.049 108.663 107.649 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 21 21 21 7 7 7 12 12 12 5 5 5 12 12 12 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 3 3 3 15 15 15 16 16 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 4 4 4 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 5 6 9 4 13 14 4 10 11 4 10 11 8 15 16 8 15 16 3 10 11 3 10 11 3 10 11 2 13 14 2 13 14 2 13 14 17 18 19 17 18 19 17 18 -167.2107 -44.5139 73.9447 -176.0188 -58.1071 64.6774 -173.2928 65.0299 -53.6252 60.6468 -61.0305 -179.6856 -178.1665 -55.2696 61.8122 -51.8704 71.0265 -171.8917 -174.0128 -48.8003 66.6249 65.2387 -169.5487 -54.1235 -55.3018 69.9108 -174.664 56.5806 -61.9663 176.9681 175.5076 56.9608 -64.1048 -62.8955 178.5577 57.4921 -57.9456 61.9513 -178.3996 177.4132 -62.6899 56.9592 60.9891 -179.114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 106.059 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/rA:21OONCCCCCHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s7;s4;s5;s5;s3;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.756411 0.000000 3.703068 4.324229 0.000000 1.428120 2.399739 2.472355 0.000000 2.415261 3.776834 1.438617 1.527565 0.000000 2.394859 1.424328 3.022720 1.525207 2.548268 0.000000 4.815124 5.720872 1.463209 3.777785 2.400162 4.360315 0.000000 6.129262 6.586498 2.461456 4.933013 3.746375 5.271105 1.514658 0.000000 2.029823 2.636285 2.752067 1.097057 2.161717 2.155287 4.112744 5.110287 0.000000 2.613005 4.540050 2.094314 2.143614 1.098032 3.476590 2.662606 4.074421 2.480081 0.000000 2.643221 4.076014 2.094542 2.144541 1.098147 2.793502 2.639505 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3.738334 2.514218 4.044675 0.000000 3.416327 2.153207 2.767408 2.177811 2.847069 1.106079 4.048265 4.683063 2.473453 3.877687 3.143330 3.042896 1.814229 0.000000 5.073150 6.404955 2.171622 4.223393 2.767182 5.057743 1.119559 2.182697 4.477669 2.681423 3.011884 2.552601 5.188500 4.898210 0.000000 5.041369 5.889293 2.103772 4.098691 2.739396 4.417665 1.107727 2.176468 4.650582 3.236372 2.467864 2.970984 4.262071 4.175062 1.784320 0.000000 6.384656 6.380281 2.734263 5.049717 4.140255 5.055349 2.184003 1.104177 5.165242 4.788955 4.355909 2.948997 5.261043 4.283300 3.104585 2.526088 0.000000 6.405626 6.845459 2.777866 5.142570 4.156988 5.612708 2.195364 1.107280 4.994477 4.434062 4.690685 2.505674 6.031482 4.975596 2.552488 3.105365 1.789662 0.000000 7.071668 7.660563 3.447517 5.919590 4.667766 6.265204 2.189418 1.104871 6.078314 4.974751 4.806316 3.681824 6.380054 5.692995 2.509104 2.522377 1.794640 1.785677 0.000000 0.994193 2.214635 4.448051 1.988923 3.253871 2.481008 5.714525 6.932560 2.439006 3.492852 3.514969 4.658010 2.808628 3.510058 5.980159 5.843675 7.007699 7.115132 7.854913 0.000000 3.639401 0.987987 5.030737 3.268620 4.559334 2.044398 6.363586 7.137870 3.543431 5.390064 4.700380 5.245792 2.410736 2.467200 7.091398 6.380683 6.736520 7.399311 8.136126 3.056914 0.000000 4.1999203 0.7983694 0.7027328 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= 104 104 104 104 104 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 13737 LenC2= 2651 LenP2D= 9415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.53D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -402.761845198273 -402.811138621507 -0.049293423234 -402.968412909685 -0.157274288178 -402.973592079430 -0.005179169745 -402.975650102635 -0.002058023205 -402.975684962652 -0.000034860017 -402.975688922176 -0.000003959524 -402.975684571730 0.000004350446 -402.975684598387 -0.000000026656 -402.975684634838 -0.000000036451 -402.975684640604 -0.000000005766 -402.975684641269 -0.000000000665 -402.975684641281 -0.000000000013 -402.975684641280 0.000000000001 -402.975684641 14 4.016417503913e+02 -1.747912621503e+03 5.407535632585e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17090936. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.40937974e-01 7.28533262e-01 6.21900059e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002397656 -0.029854532 -0.013363359 -0.028162964 -0.006791904 0.019330645 0.005387338 0.018207326 -0.006156214 0.002287594 0.014479457 0.001823579 -0.019195113 -0.012956075 -0.005102607 0.022368266 0.005004762 -0.005535486 0.003576410 0.005839189 0.000184262 0.005361097 0.004275902 -0.000076938 0.005398663 0.008977145 0.012039814 -0.003195613 -0.014386096 0.004018531 0.000645339 0.001596444 -0.006271603 0.000422004 0.005211859 0.009641782 0.008453151 -0.006168383 -0.010761204 0.013407627 0.002193117 0.000721177 0.005435258 -0.014568104 0.001997962 -0.003883144 -0.002039277 -0.006056747 -0.002215600 0.004976491 -0.002030641 0.001150525 0.001837153 0.007345712 0.006938228 -0.001844501 -0.001125052 -0.016038678 0.005079568 0.001968199 -0.010538043 0.010930459 -0.002591809 0.029854532 0.009879973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -402.987746267468 -402.987758507459 -0.000012239992 -402.987758083308 0.000000424151 -402.987758739604 -0.000000656296 -402.987758743185 -0.000000003581 -402.987758744379 -0.000000001194 -402.987758744428 -0.000000000048 -402.987758744429 -0.000000000001 -402.987758744 8 4.010264219774e+02 -1.736985898257e+03 5.357377903155e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17089905. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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= 5671 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 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 -18.768067 -18.742678 -13.979192 -9.943804 -9.941053 -9.918086 -9.914316 -9.884666 -0.936485 -0.907307 -0.819239 -0.695899 -0.656049 -0.599806 -0.544564 -0.522004 -0.465511 -0.446167 -0.427184 -0.406417 -0.392426 -0.384342 -0.369997 -0.343324 -0.324840 -0.312919 -0.308504 -0.300560 -0.292668 -0.266809 -0.228252 -0.206227 -0.167562 0.023314 0.069346 0.088840 0.096135 0.105445 0.113137 0.133882 0.139006 0.144911 0.149947 0.156316 0.167707 0.177846 0.182968 0.186973 0.192353 0.199390 0.224188 0.237989 0.249860 0.272335 0.282084 0.296526 0.305316 0.313613 0.331340 0.347792 0.360684 0.380278 0.415563 0.422602 0.424994 0.462613 0.508069 0.523216 0.616950 0.633573 0.649859 0.710024 0.733394 0.764599 0.807096 0.824688 0.854822 0.882054 0.906127 0.944570 0.951533 0.961708 0.977423 0.996483 1.032500 1.048926 1.070109 1.078696 1.101413 1.115893 1.144627 1.174395 1.219999 1.275327 1.290580 1.519904 1.628094 1.709917 22.461503 22.534956 22.597021 22.623923 22.642178 31.503262 41.465555 41.527000 29.119463 29.118657 22.049471 15.959377 15.959208 15.959957 15.958031 15.957154 2.460708 2.613879 1.761281 1.561989 1.600766 1.599922 1.340583 1.525049 1.524159 1.459441 1.163594 1.227255 1.322916 1.264498 1.261956 1.370547 1.210837 1.383882 1.464002 1.308839 1.907724 2.058666 2.186394 2.200863 1.652143 1.550731 1.373321 1.391594 1.272580 1.185676 1.457942 1.465026 1.362210 1.541041 1.413329 1.171771 1.311757 1.021273 1.234071 1.373000 1.257127 1.392203 1.417663 1.571314 1.657843 1.487585 1.521422 1.284679 1.195226 1.432536 2.015250 1.778513 2.050167 1.803336 1.995894 2.585613 2.054466 2.428969 2.175011 2.130340 2.169268 2.499671 2.319969 2.419846 2.602647 2.599466 2.577409 2.554963 3.164824 3.101507 3.040990 3.159427 2.852221 2.719272 3.062850 2.793879 2.588360 2.567545 2.562834 2.589724 2.665505 2.746805 2.661273 2.634300 2.717512 2.780165 3.008618 3.624596 4.620795 4.796723 57.409843 57.406212 57.400496 57.378453 57.380352 80.073812 105.852866 105.849241 4.010264219774D+02 PT477.900S 2017-06-17T13:45:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C H H H H H H H H H H H H H -0.452481 -0.464453 -0.276233 -0.069934 -0.423076 -0.358172 -0.322880 -0.693968 0.192752 0.216164 0.224144 0.237847 0.202036 0.216435 0.186906 0.215474 0.232310 0.204021 0.212661 0.364510 0.355936 0.00000 -9.91809 -9.91432 -9.88467 -0.93648 -0.90731 -0.81924 -0.69590 -0.65605 -0.59981 -0.54456 -0.52200 -0.46551 -0.44617 -0.42718 -0.40642 -0.39243 -0.38434 -0.37000 -0.34332 -0.32484 -0.31292 -0.30850 -0.30056 -0.29267 -0.26681 -0.22825 -0.20623 -0.16756 0.02331 0.06935 0.08884 0.09614 0.10544 0.11314 0.13388 0.13901 0.14491 0.14995 0.15632 0.16771 0.17785 0.18297 0.18697 0.19235 0.19939 0.22419 0.23799 0.24986 0.27233 0.28208 0.29653 0.30532 0.31361 0.33134 0.34779 0.36068 0.38028 0.41556 0.42260 0.42499 0.46261 0.50807 0.52322 0.61695 0.63357 0.64986 0.71002 0.73339 0.76460 0.80710 0.82469 0.85482 0.88205 0.90613 0.94457 0.95153 0.96171 0.97742 0.99648 1.03250 1.04893 1.07011 1.07870 1.10141 1.11589 1.14463 1.17439 1.22000 1.27533 1.29058 1.51990 1.62809 1.70992 22.46150 22.53496 22.59702 22.62392 22.64218 31.50326 41.46556 41.52700 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 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 -18.76807 -18.74268 -13.97919 -9.94380 -9.94105 -9.91809 -9.91432 -9.88467 -0.93648 -0.90731 -0.81924 -0.69590 -0.65605 -0.59981 -0.54456 -0.52200 -0.46551 -0.44617 -0.42718 -0.40642 -0.39243 -0.38434 -0.37000 -0.34332 -0.32484 -0.31292 -0.30850 -0.30056 -0.29267 -0.26681 -0.22825 -0.20623 -0.16756 0.02331 0.06935 0.08884 0.09614 0.10544 0.11314 0.13388 0.13901 0.14491 0.14995 0.15632 0.16771 0.17785 0.18297 0.18697 0.19235 0.19939 0.22419 0.23799 0.24986 0.27233 0.28208 0.29653 0.30532 0.31361 0.33134 0.34779 0.36068 0.38028 0.41556 0.42260 0.42499 0.46261 0.50807 0.52322 0.61695 0.63357 0.64986 0.71002 0.73339 0.76460 0.80710 0.82469 0.85482 0.88205 0.90613 0.94457 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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 H 1S 2S 10 H 1S 2S 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 H 1S|2S|10 H 1S|2S|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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13235 0.85948 0.94389 0.92208 0.98295 1.11633 1.33803 0.22466 0.41751 0.53122 1.13234 0.85955 0.94050 0.91725 1.03912 1.16045 1.23953 0.31983 0.39195 0.48490 1.15938 0.83101 0.83429 0.76526 0.91289 1.13698 0.98730 0.11736 0.39910 0.16764 1.17445 0.81405 0.74646 0.52909 0.81949 0.79450 0.92867 0.04690 0.03691 0.15592 1.17433 0.81423 0.73318 0.62284 0.82313 0.87455 0.93594 0.03944 0.14673 0.23227 1.17444 0.81423 0.74848 0.59934 0.73247 0.92829 0.91805 0.06686 0.18345 0.17705 1.17435 0.81434 0.73372 0.59978 0.80121 0.90242 0.91687 0.02978 0.14065 0.19884 1.17425 0.81435 0.72524 0.68408 0.89599 0.89979 0.91082 0.18466 0.18863 0.21171 0.51495 0.29136 0.51144 0.26544 0.51403 0.27335 0.50632 0.25209 0.51310 0.28668 0.51189 0.26321 0.51304 0.30382 0.51644 0.27238 0.50902 0.26174 0.51047 0.28601 0.50982 0.27686 0.47801 0.16059 0.48738 0.15822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C H H H H H H H H H H H H H -0.468497 -0.485435 -0.311222 -0.046432 -0.396634 -0.342652 -0.311945 -0.689520 0.193688 0.223118 0.212621 0.241594 0.200217 0.224900 0.183136 0.211181 0.229243 0.203522 0.213317 0.361404 0.354397 0.00000 4.02657727e-01 8.32561328e-01 -2.17555996e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0235 2.1162 -0.5530 2.4148 -46.7979 -52.0110 -48.3837 -7.5283 4.0824 -2.0399 2.2663 -2.9468 0.6805 -7.5283 4.0824 -2.0399 -26.3516 17.2752 -1.3998 -11.6155 13.2087 -12.0534 -3.2362 0.1289 -5.1965 8.2039 -1539.6353 -305.3835 -101.7352 -44.2838 23.8730 -55.9488 -3.4913 4.7187 7.0861 -299.9805 -291.3038 -73.3258 -22.9075 13.2807 -2.2377 0 -402.9877587 8.009E-9 3.236E-5 1.6849418,-2.1908789,0.505937,-5.5970794,3.0351381,-1.5166492 C01 [X(C5H13N1O2)] 0.4026577 0.8325613 -0.217556 @ 0.000054200 -0.000093999 -0.000052682 0.000040490 -0.000010696 0.000080962 0.000045628 0.000039337 -0.000003000 0.000016206 0.000016781 0.000040694 -0.000005941 -0.000133505 -0.000004917 -0.000014263 0.000029940 -0.000041083 0.000027405 0.000012315 0.000011863 0.000014896 0.000029451 -0.000006161 -0.000030024 0.000021894 -0.000008838 -0.000002174 0.000032537 0.000001404 -0.000009499 0.000035800 -0.000004775 -0.000009310 -0.000015301 0.000010675 -0.000007708 0.000038824 -0.000003199 -0.000011872 -0.000013041 0.000018742 0.000007085 -0.000005723 -0.000016702 -0.000019709 -0.000007999 -0.000014705 -0.000023121 -0.000005305 0.000010435 -0.000005648 -0.000011238 0.000009273 0.000000626 -0.000002775 0.000012066 -0.000038414 0.000033353 0.000006693 -0.000028852 0.000009353 -0.000046746 106.059 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/rA:21OONCCCCCHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s7;s4;s5;s5;s3;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000089209 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/rA:21OONCCCCCHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s7;s4;s5;s5;s3;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11463.inp" -scrdir="/scratch/" chk=000089209-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 000089209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 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 (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| 0.000116 0.000038 0.011535 0.004114 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.772390e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 397.2339290979 106 244 106 33 33 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 21 21 21 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 0 106.059 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/rA:21OONCCCCCHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s7;s4;s5;s5;s3;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.751044 0.000000 3.732181 4.384820 0.000000 1.468492 2.385647 2.482380 0.000000 2.409576 3.790410 1.480918 1.534962 0.000000 2.456066 1.481340 3.054880 1.532411 2.556602 0.000000 4.899665 5.776033 1.481418 3.831816 2.490289 4.368995 0.000000 6.199477 6.646059 2.486915 4.963392 3.838788 5.291856 1.537975 0.000000 2.120719 2.619089 2.703448 1.114544 2.181358 2.154909 4.134675 5.054632 0.000000 2.532716 4.530688 2.185936 2.155820 1.116182 3.490699 2.859788 4.254064 2.557640 0.000000 2.697394 4.065053 2.111981 2.165646 1.107093 2.751281 2.687020 4.126660 3.090356 1.783490 0.000000 4.008701 4.545069 1.031438 2.715213 2.086666 3.422884 2.081689 2.647319 2.494957 2.514522 2.983800 0.000000 2.723756 2.140101 3.418793 2.172931 2.782510 1.110084 4.489744 5.519264 3.080542 3.738334 2.514217 4.044675 0.000000 3.416328 2.153207 2.767409 2.177812 2.847069 1.106079 4.048265 4.683062 2.473454 3.877688 3.143330 3.042896 1.814230 0.000000 5.073150 6.404954 2.171621 4.223392 2.767182 5.057743 1.119559 2.182697 4.477670 2.681423 3.011884 2.552601 5.188500 4.898210 0.000000 5.041369 5.889293 2.103772 4.098691 2.739397 4.417665 1.107727 2.176468 4.650583 3.236372 2.467864 2.970984 4.262071 4.175061 1.784320 0.000000 6.384657 6.380281 2.734263 5.049717 4.140256 5.055349 2.184004 1.104177 5.165242 4.788956 4.355909 2.948997 5.261043 4.283300 3.104586 2.526088 0.000000 6.405626 6.845459 2.777865 5.142569 4.156988 5.612707 2.195364 1.107279 4.994477 4.434061 4.690685 2.505674 6.031481 4.975595 2.552487 3.105364 1.789662 0.000000 7.071668 7.660562 3.447516 5.919590 4.667766 6.265204 2.189419 1.104871 6.078314 4.974751 4.806317 3.681823 6.380054 5.692994 2.509104 2.522377 1.794640 1.785677 0.000000 0.994193 2.214635 4.448052 1.988923 3.253871 2.481008 5.714525 6.932559 2.439006 3.492853 3.514969 4.658010 2.808629 3.510058 5.980159 5.843676 7.007700 7.115131 7.854913 0.000000 3.639401 0.987988 5.030738 3.268621 4.559334 2.044398 6.363586 7.137869 3.543431 5.390065 4.700380 5.245792 2.410736 2.467200 7.091398 6.380683 6.736520 7.399310 8.136125 3.056915 0.000000 C5H13NO2 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 0 106.059 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/rA:21OONCCCCCHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s7;s4;s5;s5;s3;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 4.1999202 0.7983695 0.7027329 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= 13737 LenC2= 2651 LenP2D= 9415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.53D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -402.790794900044 -402.831803078571 -0.041008178527 -402.978927801860 -0.147124723288 -402.985193806716 -0.006266004857 -402.987725500509 -0.002531693793 -402.987780104872 -0.000054604363 -402.987784300193 -0.000004195321 -402.987781013947 0.000003286246 -402.987781029072 -0.000000015125 -402.987781108037 -0.000000078965 -402.987781116359 -0.000000008321 -402.987781117480 -0.000000001122 -402.987781117493 -0.000000000012 -402.987781117493 0.000000000000 -402.987781117 14 4.010263018570e+02 -1.736985727107e+03 5.357377150348e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17090085. IVT= 53752 IEndB= 53752 NGot= 939524096 MDV= 923387389 LenX= 923387389 LenY= 923375712 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= 5671 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17087392. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.65D-15 1.52D-09 XBig12= 6.10D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.65D-15 1.52D-09 XBig12= 5.28D+00 3.57D-01. 63 vectors produced by pass 2 Test12= 3.65D-15 1.52D-09 XBig12= 1.13D-02 1.73D-02. 63 vectors produced by pass 3 Test12= 3.65D-15 1.52D-09 XBig12= 2.68D-06 1.70D-04. 25 vectors produced by pass 4 Test12= 3.65D-15 1.52D-09 XBig12= 9.29D-11 1.76D-06. 3 vectors produced by pass 5 Test12= 3.65D-15 1.52D-09 XBig12= 4.15D-15 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 280 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.871 0.241 65.730 0.127 0.004 57.983 111.735 -0.012 101.657 1.536 1.460 94.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT430.400S 2017-06-17T13:47:52.000+02:00 -18.76807 -18.74269 -13.97919 -9.94381 -9.94106 -9.91809 -9.91432 -9.88467 -0.93649 -0.90731 -0.81924 -0.69590 -0.65605 -0.59981 -0.54456 -0.52201 -0.46552 -0.44617 -0.42718 -0.40642 -0.39243 -0.38434 -0.37000 -0.34332 -0.32484 -0.31292 -0.30850 -0.30056 -0.29267 -0.26681 -0.22825 -0.20623 -0.16756 0.02331 0.06935 0.08884 0.09613 0.10545 0.11314 0.13388 0.13900 0.14491 0.14995 0.15631 0.16771 0.17785 0.18297 0.18697 0.19235 0.19939 0.22419 0.23799 0.24986 0.27233 0.28209 0.29654 0.30532 0.31361 0.33133 0.34779 0.36068 0.38027 0.41556 0.42260 0.42499 0.46261 0.50806 0.52321 0.61694 0.63357 0.64986 0.71001 0.73339 0.76459 0.80709 0.82468 0.85482 0.88205 0.90612 0.94457 0.95152 0.96171 0.97742 0.99648 1.03250 1.04893 1.07011 1.07870 1.10141 1.11589 1.14463 1.17440 1.22000 1.27533 1.29057 1.51990 1.62809 1.70992 22.46150 22.53495 22.59702 22.62392 22.64218 31.50326 41.46556 41.52699 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 O O N C C C C C H H H H H H H H H H H H H -0.468473 -0.485440 -0.311252 -0.046501 -0.396603 -0.342690 -0.311949 -0.689512 0.193707 0.223115 0.212627 0.241594 0.200246 0.224907 0.183152 0.211190 0.229242 0.203520 0.213311 0.361411 0.354399 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N C C C C C -0.107062 -0.131041 -0.069658 0.147206 0.039138 0.082463 0.082392 -0.043439 0.00000 3.98906160e-01 -8.45055097e-01 1.71350116e-01 8.58708761e+01 2.41133226e-01 6.57304140e+01 1.27475509e-01 4.01461934e-03 5.79833946e+01 -9.7793 -0.0009 -0.0008 -0.0003 0.3195 13.2992 56.1114 75.2228 82.9349 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 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 56.0072 75.1917 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