Gaussian 09 GINC-KIMIK2125 CBGUSER 000069396 EM64L-G09RevD.01 3-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:7,8,5,6,4,3,1,2/E:(1,2)(7,8)/CRV:7.1,8.1/rA:19O1O1NCCCCCHHHHHHHHHHH/rB:;s1s2;;s4;s3s5;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14468.inp" -scrdir="/scratch/" chk=000069396.chk nprocshared=8 mem=31GB #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 000069396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 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 0 0 2 0 0 0 0 0 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 (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 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 3 3 6 5 7 8 9 6 10 11 12 13 14 15 16 17 18 19 1.243 1.2431 1.4738 1.5397 1.5306 1.5294 1.0975 1.5207 1.0982 1.0987 1.0933 1.0946 1.0939 1.0953 1.0958 1.0952 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 5 5 5 7 7 8 4 4 4 6 6 10 3 3 3 5 5 12 4 4 4 14 14 15 4 4 4 17 17 18 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 2 6 6 7 8 9 8 9 9 6 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 124.8113 117.7058 117.4755 109.8927 112.3535 108.6656 109.7448 108.249 107.8233 113.0326 108.8337 109.1449 109.6955 109.9252 105.958 107.8122 106.1752 107.9789 113.4602 112.0969 109.003 111.8126 111.5161 110.5677 108.5845 106.4392 107.7024 110.9532 111.2139 110.5935 108.1249 107.8191 108.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 4 4 4 10 10 10 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 5 12 13 5 12 13 6 10 11 6 10 11 6 10 11 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 3 12 13 3 12 13 3 12 13 91.0274 -30.8826 -147.6629 -89.9167 148.1733 31.393 57.078 179.2148 -65.5775 179.5753 -58.2879 56.9198 -61.1996 60.9372 176.1449 -69.0348 52.7531 172.5569 166.9372 -71.2749 48.5289 49.4999 171.2878 -68.9084 177.8804 -61.724 58.281 -59.5387 60.8568 -179.1381 58.164 178.5595 -61.4354 -177.0891 -59.8047 64.2024 61.2581 178.5425 -57.4504 -54.8693 62.4151 -173.5778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 114 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 19 19 19 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= 2485 NPrTT= 12447 LenC2= 2391 LenP2D= 8726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.79D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00254 0.00365 0.00441 0.00714 0.03645 0.03719 0.04584 0.04644 0.04951 0.04980 0.05219 0.05378 0.05493 0.05573 0.05593 0.06508 0.08391 0.09312 0.12231 0.12436 0.15920 0.16000 0.16004 0.16012 0.16164 0.16251 0.17091 0.17324 0.22150 0.23052 0.24956 0.25216 0.29085 0.29916 0.30414 0.32255 0.33809 0.33881 0.34050 0.34150 0.34195 0.34214 0.34227 0.34317 0.34369 0.34401 0.34958 0.36018 0.73334 0.85871 RFO step: Lambda=-8.75078148D-08. 1 2 3 0.00232342 0.00000288 0.00000000 0.00000226 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.43349 2.43374 2.87665 2.93567 2.92500 2.92459 2.09949 2.91817 2.09183 2.09273 2.07888 2.08244 2.08922 2.09222 2.08854 2.08860 2.09153 2.08939 2.18151 2.05033 2.05057 1.96314 1.90998 1.88316 1.93002 1.89050 1.88474 1.96374 1.90319 1.91125 1.89638 1.90774 1.87963 1.91627 1.85327 1.85653 1.95434 1.94155 1.93712 1.96315 1.93214 1.92924 1.88428 1.87274 1.87913 1.93477 1.93281 1.94594 1.88047 1.88405 1.88341 1.55573 -0.56025 -2.62487 -1.54570 2.62151 0.55688 1.08103 -3.09689 -1.04425 -3.04967 -0.94440 1.10824 -1.00306 1.10220 -3.12834 -1.09873 1.01094 3.09156 3.04320 -1.13031 0.95031 0.98108 3.09076 -1.11181 3.09694 -1.09994 0.99743 -1.01430 1.07200 -3.11381 1.05133 3.13763 -1.04818 3.04619 -1.18292 0.99593 0.93702 2.99108 -1.11325 -1.10972 0.94435 3.12320 -0.00003 -0.00003 0.00000 -0.00005 0.00002 0.00004 0.00000 -0.00006 0.00006 0.00002 0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00011 -0.00010 0.00004 -0.00007 0.00020 -0.00001 0.00006 0.00010 0.00011 0.00005 0.00005 0.00005 0.00006 0.00004 0.00007 0.00001 0.00004 0.00007 0.00011 -0.00011 -0.00001 -0.00007 -0.00001 -0.00004 0.00003 -0.00001 0.00011 0.00021 -0.00010 -0.00007 0.00001 0.00011 -0.00019 0.00015 0.00023 0.00025 -0.00004 -0.00018 -0.00036 0.00009 0.00000 0.00007 0.00000 -0.00013 -0.00003 -0.00019 0.00014 0.00010 0.00003 -0.00004 -0.00005 -0.00014 -0.00031 -0.00013 0.00016 -0.00001 0.00017 -0.00162 -0.00153 -0.00185 -0.00164 -0.00155 -0.00188 -0.00154 -0.00145 -0.00177 0.00007 0.00013 0.00013 0.00012 0.00018 0.00018 -0.00003 0.00003 0.00004 0.00076 0.00078 0.00087 0.00068 0.00069 0.00079 0.00076 0.00077 0.00087 0.00014 0.00050 -0.00015 0.00012 0.00047 -0.00017 0.00027 0.00063 -0.00001 0.00001 -0.00001 -0.00009 -0.00009 -0.00009 0.00010 -0.00006 -0.00028 0.00011 0.00002 0.00005 0.00007 0.00004 -0.00001 -0.00001 0.00005 -0.00004 0.00000 -0.00013 0.00004 0.00010 -0.00002 0.00006 -0.00012 0.00030 -0.00019 -0.00005 0.00009 0.00017 0.00004 -0.00003 -0.00015 -0.00012 -0.00009 0.00001 -0.00001 0.00010 0.00007 -0.00010 -0.00024 -0.00006 0.00001 0.00002 0.00014 0.00015 0.00027 -0.00008 0.00003 -0.00004 -0.00008 -0.00011 -0.00035 -0.00043 -0.00032 -0.00055 -0.00063 -0.00052 -0.00184 -0.00171 -0.00174 -0.00142 -0.00129 -0.00132 -0.00152 -0.00139 -0.00142 -0.00103 -0.00121 -0.00106 -0.00132 -0.00150 -0.00134 -0.00132 -0.00150 -0.00134 0.00046 0.00053 0.00035 0.00068 0.00075 0.00057 0.00060 0.00067 0.00048 -0.00147 -0.00145 -0.00145 -0.00172 -0.00170 -0.00170 -0.00147 -0.00145 -0.00145 -0.00010 -0.00010 -0.00005 -0.00016 0.00011 0.00009 0.00000 -0.00018 0.00022 0.00007 0.00010 0.00012 0.00011 0.00003 0.00006 0.00006 0.00000 0.00007 -0.00002 -0.00007 0.00009 -0.00010 0.00005 -0.00016 0.00034 -0.00019 0.00006 0.00030 0.00008 -0.00003 -0.00002 -0.00004 -0.00031 0.00006 0.00024 0.00024 0.00006 -0.00011 -0.00046 -0.00015 -0.00007 0.00008 0.00002 0.00001 0.00012 0.00009 0.00006 0.00013 -0.00001 -0.00011 -0.00017 -0.00049 -0.00075 -0.00046 -0.00038 -0.00064 -0.00035 -0.00346 -0.00324 -0.00359 -0.00306 -0.00284 -0.00319 -0.00306 -0.00284 -0.00319 -0.00096 -0.00109 -0.00092 -0.00120 -0.00132 -0.00116 -0.00134 -0.00147 -0.00131 0.00122 0.00130 0.00122 0.00136 0.00144 0.00136 0.00135 0.00144 0.00135 -0.00133 -0.00095 -0.00159 -0.00161 -0.00123 -0.00187 -0.00119 -0.00082 -0.00146 2.43339 2.43363 2.87661 2.93552 2.92511 2.92468 2.09949 2.91799 2.09205 2.09280 2.07898 2.08256 2.08932 2.09226 2.08860 2.08866 2.09153 2.08947 2.18149 2.05026 2.05065 1.96304 1.91003 1.88300 1.93035 1.89031 1.88479 1.96404 1.90327 1.91122 1.89636 1.90770 1.87932 1.91633 1.85351 1.85677 1.95440 1.94144 1.93667 1.96299 1.93208 1.92932 1.88430 1.87275 1.87925 1.93486 1.93287 1.94607 1.88046 1.88394 1.88325 1.55523 -0.56100 -2.62533 -1.54609 2.62087 0.55654 1.07757 -3.10013 -1.04784 -3.05273 -0.94724 1.10505 -1.00613 1.09936 -3.13153 -1.09969 1.00985 3.09064 3.04200 -1.13164 0.94915 0.97974 3.08929 -1.11311 3.09816 -1.09864 0.99865 -1.01295 1.07344 -3.11245 1.05268 3.13907 -1.04683 3.04487 -1.18388 0.99433 0.93541 2.98985 -1.11512 -1.11092 0.94353 3.12174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000019 0.008588 0.002324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.965791e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 3 3 6 5 7 8 9 6 10 11 12 13 14 15 16 17 18 19 1.2877 1.2879 1.5223 1.5535 1.5478 1.5476 1.111 1.5442 1.1069 1.1074 1.1001 1.102 1.1056 1.1072 1.1052 1.1052 1.1068 1.1057 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 2 5 5 5 7 7 8 4 4 4 6 6 10 3 3 3 5 5 12 4 4 4 14 14 15 4 4 4 17 17 18 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 2 6 6 7 8 9 8 9 9 6 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 124.9913 117.4754 117.4889 112.4796 109.4339 107.8971 110.5819 108.3176 107.9875 112.5139 109.0448 109.5064 108.6546 109.3054 107.6948 109.7941 106.1847 106.3716 111.9752 111.2427 110.989 112.4801 110.7037 110.5371 107.9614 107.3003 107.6662 110.8542 110.7419 111.4943 107.7429 107.9482 107.9115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 2 2 2 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 4 4 4 10 10 10 11 11 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 5 12 13 5 12 13 6 10 11 6 10 11 6 10 11 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 3 12 13 3 12 13 3 12 89.1365 -32.1001 -150.3943 -88.5622 150.2012 31.9071 61.9385 -177.4385 -59.831 -174.7332 -54.1102 63.4974 -57.4713 63.1516 -179.2408 -62.9527 57.9225 177.1334 174.3625 -64.7623 54.4486 56.212 177.0873 -63.7019 177.4415 -63.022 57.1485 -58.1153 61.4212 -178.4083 60.2366 179.7731 -60.0564 174.5341 -67.7766 57.0623 53.687 171.3764 -63.7847 -63.5823 54.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 106.059 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(7,8)/CRV:7.1,8.1/rA:19O1O1NCCCCCHHHHHHHHHHH/rB:;s1s2;;s4;s3s5;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.203286 0.000000 1.242960 1.243120 0.000000 4.475923 4.500373 3.817509 0.000000 3.114336 3.101746 2.419908 1.539706 0.000000 2.328181 2.325510 1.473801 2.552568 1.520745 0.000000 4.670792 5.249196 4.302765 1.530638 2.513434 2.982022 0.000000 5.540681 5.558275 4.968076 1.529439 2.549725 3.911182 2.502754 0.000000 5.006158 4.626493 4.143502 1.097453 2.157936 2.795985 2.144600 2.138013 0.000000 3.545136 2.911461 2.669497 2.160679 1.098223 2.155109 3.460679 2.768696 2.480648 0.000000 2.890539 3.461265 2.621359 2.165063 1.098721 2.158402 2.788210 2.763038 3.062697 1.754073 0.000000 2.425298 3.133381 2.065186 2.851234 2.198100 1.093254 2.677750 4.271134 3.194617 3.091746 2.558166 0.000000 3.152906 2.455427 2.089493 2.865531 2.182434 1.094551 3.417041 4.276389 2.669194 2.504251 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-0.00022 0.00030 0.00008 -0.00007 0.00017 0.00000 -0.00017 -0.00036 0.00102 0.00358 -0.00070 0.00367 -0.00094 0.00163 -0.00605 -0.01514 0.00532 -0.02859 -0.00977 -0.00604 0.01666 -0.03538 -0.04365 0.07517 -0.01195 -0.05327 0.00838 -0.10889 -0.02944 0.12163 -0.08040 -0.01845 0.00519 0.00598 0.00089 0.41895 0.00985 -0.54819 -0.18411 0.10184 -0.30290 0.61401 -0.06957 0.85524 -0.25396 0.67570 0.59836 -1.21268 0.41316 -0.40683 0.12368 0.99402 -0.28883 0.08313 0.23659 0.02554 -0.21991 -1.40726 -0.29277 -0.34152 0.42193 -1.02607 0.16179 -0.20407 0.08361 -0.06566 -0.11312 0.61330 -0.05206 -0.38315 0.02790 0.09344 0.02679 0.18943 -0.52274 -0.20083 0.65082 0.13386 0.66939 -0.53585 -1.13427 0.17950 -0.39648 -0.10156 -1.30197 1.43044 -0.60856 -1.00690 -0.62524 -0.57038 -0.61734 -0.17031 0.82206 0.01227 -0.06497 -0.03825 -0.05461 0.08131 0.05874 0.09550 0.06375 -0.00896 0.00125 -0.00969 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 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 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 1.13267 0.85889 0.98603 0.91415 1.26420 1.07736 0.98369 0.40352 0.30811 0.26850 1.13267 0.85890 0.98589 0.91491 1.19917 0.96939 1.15662 0.36313 0.24212 0.37399 1.15959 0.83059 0.91039 0.53491 1.02056 0.96011 0.97386 0.17387 0.10995 0.18060 1.17431 0.81421 0.72655 0.52449 0.84931 0.86913 0.90569 0.02383 0.01351 0.12431 1.17425 0.81422 0.72704 0.61657 0.86156 0.91775 0.90340 0.04880 0.18135 0.15381 1.17427 0.81408 0.74613 0.62452 0.77205 0.97139 0.92236 0.02680 0.19265 0.14641 1.17422 0.81432 0.72582 0.68976 0.92544 0.87530 0.92352 0.23229 0.12629 0.23625 1.17423 0.81430 0.72683 0.68693 0.89877 0.91532 0.90821 0.18310 0.20939 0.19428 0.52155 0.26640 0.51560 0.24846 0.51405 0.25725 0.51411 0.22573 0.51222 0.24216 0.51846 0.26522 0.51369 0.26652 0.51461 0.26248 0.51441 0.26420 0.51383 0.27129 0.51547 0.26465 4.1441 -0.4583 1.3822 4.3925 -59.4419 -51.0080 -48.8516 1.7623 -2.3071 -2.4679 -6.3414 2.0925 4.2489 1.7623 -2.3071 -2.4679 6.3193 2.9191 1.3957 -5.0617 -4.4970 6.7982 -8.0927 0.8976 0.6807 6.3109 -1383.3488 -266.7668 -143.9522 10.3340 3.9234 5.9702 5.1850 2.8195 9.4393 -284.2351 -253.4893 -71.4856 -9.1599 2.1810 -3.1916 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:7,8,5,6,4,3,1,2/E:(1,2)(7,8)/CRV:7.1,8.1/rA:19O1O1NCCCCCHHHHHHHHHHH/rB:;s1s2;;s4;s3s5;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.284520 0.000000 1.287750 1.287878 0.000000 4.629780 4.558286 3.905140 0.000000 3.214421 3.209502 2.508789 1.553491 0.000000 2.405078 2.405354 1.522259 2.575876 1.544231 0.000000 4.987936 5.443249 4.527244 1.547843 2.578360 3.106454 0.000000 5.679541 5.567093 5.031990 1.547628 2.531472 3.922430 2.544644 0.000000 5.087532 4.577339 4.146958 1.111003 2.169896 2.777055 2.170499 2.165970 0.000000 3.549286 2.948184 2.683046 2.181955 1.106948 2.168759 3.523230 2.708776 2.510668 0.000000 3.034243 3.666056 2.774268 2.188294 1.107424 2.177562 2.821407 2.793709 3.089221 1.787993 0.000000 2.499499 3.223185 2.112119 2.915312 2.205962 1.100098 2.860819 4.339634 3.243984 3.097153 2.504919 0.000000 3.227077 2.502834 2.115961 2.820413 2.198211 1.101980 3.454241 4.218274 2.566022 2.545982 3.102938 1.814671 0.000000 4.714168 5.221178 4.264314 2.219622 2.889189 2.824849 1.105565 3.523057 2.517697 3.897735 3.241592 2.313344 3.055361 0.000000 4.872788 5.734493 4.683048 2.198481 2.823373 3.462837 1.107155 2.838850 3.098986 3.819860 2.614316 3.077116 4.087057 1.789691 0.000000 6.089071 6.430673 5.582271 2.194894 3.535230 4.121254 1.105206 2.752294 2.536994 4.356378 3.817280 3.893901 4.304022 1.780583 1.786042 0.000000 6.667247 6.521205 5.990809 2.198760 3.503944 4.756780 2.785988 1.105237 2.513408 3.727202 3.814552 5.074563 4.917068 3.787669 3.194134 2.534127 0.000000 5.645844 5.897700 5.230795 2.198502 2.806431 4.268413 2.811602 1.106790 3.096146 3.081919 2.613078 4.559522 4.802476 3.853424 2.655780 3.103551 1.786646 0.000000 5.855882 5.394647 5.099216 2.207167 2.769200 4.191561 3.517504 1.105658 2.522024 2.480533 3.140254 4.838280 4.388008 4.390244 3.854829 3.776274 1.788064 1.788903 0.000000 4.1873261 0.8877203 0.8236731 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2485 NPrTT= 12447 LenC2= 2387 LenP2D= 8666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.83D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 102 102 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -401.402666505677 -401.527404991817 -0.124738486139 -401.716462982523 -0.189057990707 -401.731103428271 -0.014640445747 -401.734331472515 -0.003228044244 -401.734445645680 -0.000114173165 -401.734846115828 -0.000400470148 -401.734850100234 -0.000003984406 -401.734872820324 -0.000022720090 -401.734872859984 -0.000000039660 -401.734872841467 0.000000018517 -401.734872861148 -0.000000019681 -401.734872868820 -0.000000007673 -401.734872868989 -0.000000000168 -401.734872868999 -0.000000000010 -401.734872869001 -0.000000000003 -401.734872869 16 4.004732575318e+02 -1.719336347204e+03 5.267213510830e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14794608. IVT= 51228 IEndB= 51228 NGot= 4160749568 MDV= 4146898710 LenX= 4146898710 LenY= 4146887865 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63041754e+00 -1.80305009e-01 5.43812791e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.016933787 -0.037564547 -0.043717669 -0.028672900 0.050331705 0.017937651 0.015094969 -0.008272642 0.019222758 -0.000702332 -0.007848097 -0.001273605 0.011222932 0.008481953 -0.003623559 0.012257408 -0.006069072 0.008596340 0.005303127 -0.003519296 0.005129832 -0.003510106 0.005306484 -0.000605636 -0.000222278 0.003048753 0.007872702 -0.003046501 0.005905836 0.001722379 -0.000252472 -0.004338829 -0.005248162 0.003336015 -0.004003469 -0.002390905 0.000173746 0.003610482 0.004024888 -0.004102731 -0.005215744 0.004037311 -0.001830691 -0.002562869 -0.006356685 0.006271953 -0.001422205 0.000746009 0.005544809 -0.001260229 0.002165265 0.000140732 -0.002375179 -0.006801127 -0.000071892 0.007766965 -0.001437787 0.050331705 0.012653538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -401.744226786423 -401.744248522485 -0.000021736062 -401.744248141896 0.000000380589 -401.744248478506 -0.000000336609 -401.744248632116 -0.000000153610 -401.744248824778 -0.000000192662 -401.744248830611 -0.000000005833 -401.744248830666 -0.000000000055 -401.744248830665 0.000000000001 -401.744248831 9 3.998727588030e+02 -1.701658137773e+03 5.183421431769e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14793195. IVT= 51228 IEndB= 51228 NGot= 4160749568 MDV= 4146898710 LenX= 4146898710 LenY= 4146887865 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= 5253 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 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 -18.803890 -18.803814 -14.207230 -9.963784 -9.924176 -9.921816 -9.897271 -9.895175 -1.110737 -0.957183 -0.773207 -0.725985 -0.631941 -0.627172 -0.547148 -0.523455 -0.476113 -0.464611 -0.458679 -0.430562 -0.404307 -0.397896 -0.379456 -0.352456 -0.342259 -0.333682 -0.307835 -0.302669 -0.297721 -0.271302 -0.251023 -0.239260 -0.126860 0.042714 0.067045 0.082532 0.094256 0.105508 0.108818 0.125937 0.132999 0.138395 0.146427 0.154501 0.160659 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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 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 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 1.13277 0.85882 0.99255 0.92876 1.23337 1.09643 0.95322 0.40062 0.33698 0.27408 1.13277 0.85882 0.99248 0.92883 1.22558 0.92722 1.13042 0.39617 0.23990 0.37523 1.15975 0.83054 0.90916 0.59399 0.99701 0.94174 0.94951 0.18141 0.11418 0.18129 1.17436 0.81422 0.72544 0.54393 0.84051 0.86212 0.89727 0.02551 0.01494 0.12502 1.17431 0.81423 0.72715 0.62725 0.84847 0.91640 0.89381 0.04510 0.17573 0.15065 1.17437 0.81409 0.74560 0.63968 0.74480 0.95574 0.92300 0.02637 0.19042 0.15481 1.17426 0.81435 0.72457 0.69761 0.91703 0.86786 0.91865 0.22627 0.13285 0.23235 1.17427 0.81432 0.72530 0.69705 0.89493 0.90500 0.90114 0.18852 0.20430 0.19503 0.51587 0.28211 0.51154 0.26062 0.51060 0.26614 0.51079 0.23476 0.50910 0.25248 0.51316 0.27134 0.50901 0.27795 0.51037 0.26869 0.51056 0.27074 0.50951 0.27872 0.51106 0.27031 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C H H H H H H H H H H H -0.207612 -0.207427 0.141428 -0.023314 -0.373088 -0.368879 -0.705819 -0.699851 0.202020 0.227845 0.223262 0.254447 0.238418 0.215500 0.213035 0.220932 0.218705 0.211771 0.218626 0.00000 1.71143141e+00 -3.01867379e-01 4.55312274e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3500 -0.7673 1.1573 4.5663 -60.2088 -51.0119 -49.1704 2.1803 -2.0876 -2.3853 -6.7451 2.4518 4.2933 2.1803 -2.0876 -2.3853 13.0212 -2.1370 -1.4476 -3.4831 -6.5902 6.0863 -6.3257 -0.9625 -1.1955 6.3136 -1460.1328 -278.1390 -149.0827 29.0234 7.0097 25.7953 4.9099 6.3999 10.6822 -298.5272 -265.3928 -74.2577 -10.0952 5.0006 3.3059 0 -401.7442488 7.147E-9 3.447E-5 -5.0148236,1.8228459,3.1919777,1.6210218,-1.5520899,-1.7734227 C01 [X(C5H11N1O2)] 1.7114314 -0.3018674 0.4553123 @ 0.000012523 0.000011484 0.000011247 -0.000002652 -0.000033591 -0.000021491 -0.000005708 0.000022134 -0.000002125 -0.000013248 0.000012403 -0.000049982 0.000036806 -0.000102553 0.000128628 -0.000008978 0.000049889 -0.000129785 0.000004128 -0.000019508 0.000015907 -0.000011987 -0.000001146 0.000004445 -0.000024149 -0.000000493 0.000001805 -0.000031327 0.000053442 -0.000021273 0.000001737 0.000004508 -0.000023260 0.000013604 -0.000036204 0.000031432 0.000022910 -0.000017744 0.000035090 -0.000027931 -0.000002127 0.000029960 -0.000010732 0.000002409 -0.000001871 0.000014418 0.000006839 0.000007766 0.000021134 0.000010824 -0.000001731 -0.000000502 0.000015661 -0.000004886 0.000009955 0.000023771 -0.000009876 106.059 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(7,8)/CRV:7.1,8.1/rA:19O1O1NCCCCCHHHHHHHHHHH/rB:;s1s2;;s4;s3s5;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000069396 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(7,8)/CRV:7.1,8.1/rA:19O1O1NCCCCCHHHHHHHHHHH/rB:;s1s2;;s4;s3s5;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25622.inp" -scrdir="/scratch/" chk=000069396-Freq.chk nprocshared=8 mem=31GB #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 000069396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 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 0 0 2 0 0 0 0 0 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 (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| 0.000138 0.000046 0.023748 0.007162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.213773e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 381.6990075357 102 236 102 32 32 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 19 19 19 1.00e+00 60 F 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:7,8,5,6,4,3,1,2/E:(1,2)(7,8)/CRV:7.1,8.1/rA:19O1O1NCCCCCHHHHHHHHHHH/rB:;s1s2;;s4;s3s5;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.284519 0.000000 1.287749 1.287878 0.000000 4.629780 4.558287 3.905140 0.000000 3.214420 3.209501 2.508789 1.553492 0.000000 2.405078 2.405354 1.522259 2.575876 1.544230 0.000000 4.987936 5.443250 4.527244 1.547843 2.578361 3.106454 0.000000 5.679540 5.567093 5.031990 1.547628 2.531473 3.922430 2.544644 0.000000 5.087532 4.577339 4.146958 1.111002 2.169896 2.777054 2.170498 2.165970 0.000000 3.549286 2.948183 2.683046 2.181956 1.106947 2.168758 3.523230 2.708776 2.510668 0.000000 3.034243 3.666056 2.774268 2.188293 1.107424 2.177562 2.821407 2.793708 3.089220 1.787992 0.000000 2.499499 3.223185 2.112119 2.915312 2.205962 1.100098 2.860819 4.339634 3.243984 3.097152 2.504918 0.000000 3.227077 2.502834 2.115961 2.820413 2.198211 1.101980 3.454242 4.218274 2.566022 2.545981 3.102937 1.814671 0.000000 4.714169 5.221178 4.264315 2.219622 2.889190 2.824849 1.105565 3.523057 2.517696 3.897735 3.241592 2.313344 3.055361 0.000000 4.872788 5.734492 4.683047 2.198480 2.823373 3.462836 1.107155 2.838850 3.098985 3.819859 2.614315 3.077115 4.087056 1.789690 0.000000 6.089071 6.430673 5.582271 2.194894 3.535230 4.121254 1.105206 2.752294 2.536993 4.356377 3.817280 3.893901 4.304022 1.780583 1.786042 0.000000 6.667246 6.521205 5.990809 2.198759 3.503944 4.756780 2.785988 1.105237 2.513407 3.727202 3.814551 5.074563 4.917068 3.787669 3.194134 2.534127 0.000000 5.645843 5.897700 5.230795 2.198502 2.806432 4.268412 2.811602 1.106790 3.096146 3.081920 2.613078 4.559522 4.802476 3.853424 2.655779 3.103551 1.786646 0.000000 5.855882 5.394648 5.099216 2.207168 2.769201 4.191561 3.517504 1.105658 2.522025 2.480534 3.140254 4.838280 4.388008 4.390244 3.854829 3.776273 1.788063 1.788903 0.000000 C5H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(7,8)/CRV:7.1,8.1/rA:19O1O1NCCCCCHHHHHHHHHHH/rB:;s1s2;;s4;s3s5;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 4.1873268 0.8877203 0.8236731 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= 2485 NPrTT= 12447 LenC2= 2387 LenP2D= 8666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.83D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -401.402078081093 -401.527890500501 -0.125812419408 -401.719640199104 -0.191749698603 -401.738588301130 -0.018948102027 -401.738873832887 -0.000285531756 -401.742421495842 -0.003547662955 -401.744218445492 -0.001796949650 -401.744232072210 -0.000013626718 -401.744255355378 -0.000023283168 -401.744255332430 0.000000022948 -401.744255366639 -0.000000034209 -401.744255376974 -0.000000010335 -401.744255414056 -0.000000037082 -401.744255414849 -0.000000000794 -401.744255414864 -0.000000000015 -401.744255414863 0.000000000001 -401.744255415 16 3.998727409753e+02 -1.701658160102e+03 5.183421561762e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14793367. IVT= 51400 IEndB= 51400 NGot= 4160749568 MDV= 4146898538 LenX= 4146898538 LenY= 4146887693 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= 5253 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749272 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14789430. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.73D-15 1.67D-09 XBig12= 1.23D+02 8.46D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.73D-15 1.67D-09 XBig12= 2.07D+02 4.43D+00. 57 vectors produced by pass 2 Test12= 3.73D-15 1.67D-09 XBig12= 4.13D-01 1.38D-01. 57 vectors produced by pass 3 Test12= 3.73D-15 1.67D-09 XBig12= 6.55D-05 1.13D-03. 26 vectors produced by pass 4 Test12= 3.73D-15 1.67D-09 XBig12= 2.20D-09 6.62D-06. 3 vectors produced by pass 5 Test12= 3.73D-15 1.67D-09 XBig12= 7.98D-14 5.11D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 257 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.198 1.185 67.313 -0.947 6.299 61.426 112.717 6.229 140.029 -2.360 46.048 129.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT271.700S Sat Jun 3 12:39:47 2017 -18.80389 -18.80381 -14.20723 -9.96378 -9.92418 -9.92182 -9.89727 -9.89518 -1.11074 -0.95718 -0.77321 -0.72599 -0.63194 -0.62717 -0.54715 -0.52346 -0.47611 -0.46461 -0.45868 -0.43056 -0.40431 -0.39790 -0.37946 -0.35246 -0.34226 -0.33368 -0.30784 -0.30267 -0.29772 -0.27130 -0.25102 -0.23926 -0.12686 0.04271 0.06704 0.08254 0.09426 0.10551 0.10881 0.12594 0.13300 0.13840 0.14643 0.15450 0.16066 0.17947 0.18696 0.19111 0.20463 0.22886 0.24286 0.25737 0.27029 0.28148 0.29861 0.30864 0.31810 0.33568 0.34649 0.35350 0.38933 0.41491 0.43744 0.44858 0.47899 0.48225 0.52426 0.52914 0.59052 0.63207 0.67776 0.71223 0.71997 0.74116 0.78425 0.80931 0.86011 0.90430 0.94318 0.96824 1.02102 1.02963 1.03808 1.07670 1.09909 1.11789 1.14915 1.18796 1.22472 1.24349 1.27888 1.35773 1.61850 1.68007 22.44678 22.55319 22.61891 22.62495 22.64779 31.25663 41.45040 41.52209 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C H H H H H H H H H H H -0.207611 -0.207423 0.141416 -0.023438 -0.373076 -0.368873 -0.705726 -0.699838 0.202055 0.227850 0.223263 0.254450 0.238424 0.215486 0.213018 0.220925 0.218699 0.211775 0.218625 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 -0.207611 -0.207423 0.141416 0.178617 0.078036 0.124001 -0.056298 -0.050738 0.00000 1.71404006e+00 2.80234552e-01 -4.59294028e-01 8.11979636e+01 1.18532036e+00 6.73126157e+01 -9.47149662e-01 6.29881099e+00 6.14260438e+01 -19.8319 -12.4942 -8.3642 0.0006 0.0011 0.0011 12.7424 46.6947 97.0150 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 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 -19.4563 46.5926 96.9793 136.2741 215.5881 234.8958 246.0361 354.6259 400.4955 419.0712 444.9529 610.9397 674.4068 783.8912 820.4045 861.1593 916.7847 936.2979 954.2396 981.1019 1041.5260 1126.7073 1133.7427 1177.2338 1200.0480 1235.4455 1267.4726 1273.1962 1319.6694 1333.5581 1346.5306 1380.8689 1398.7166 1427.0031 1445.9149 1465.3935 1470.1034 1474.7113 1484.8678 1490.0956 2963.4530 2972.6488 2975.1885 2989.2058 3046.2810 3051.9134 3065.6292 3072.3588 3073.7040 3078.5331 3131.3409 6.3125 3.7087 2.1109 3.7127 1.1426 2.6609 1.1641 2.4990 2.3738 2.3740 2.7551 6.2241 7.5357 1.2870 2.8209 5.2855 1.1805 1.6567 1.3668 1.6526 3.6425 1.5679 2.2066 1.8090 1.5951 5.4517 1.3042 1.2119 1.3743 1.3960 1.4930 1.2087 1.2106 5.0078 1.0750 1.0744 1.0548 1.0616 1.0568 1.0472 1.0831 1.0356 1.0364 1.0588 1.0577 1.1029 1.0994 1.0991 1.0992 1.0990 1.1088 0.0014 0.0047 0.0117 0.0406 0.0313 0.0865 0.0415 0.1852 0.2243 0.2456 0.3214 1.3688 2.0194 0.4659 1.1186 2.3094 0.5846 0.8557 0.7333 0.9372 2.3280 1.1727 1.6711 1.4771 1.3535 4.9026 1.2345 1.1575 1.4101 1.4627 1.5950 1.3579 1.3954 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