Gaussian 09 GINC-KIMIK2123 CBGUSER 000061032 EM64L-G09RevD.01 4-Jun-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 78.0489 0 1 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.2,5.1/rA:13ON1CCCC2HHHHHHH/rB:;s1;s3;s1;s2s4;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2270.inp" -scrdir="/scratch/" chk=000061032.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 000061032 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 3 3 4 4 4 5 5 5 3 5 6 4 7 8 6 9 10 11 12 13 1.4223 1.4208 1.1603 1.5222 1.097 1.0963 1.4706 1.0962 1.0952 1.0943 1.0943 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 7 3 3 3 6 6 9 1 1 1 11 11 12 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 4 7 8 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 111.4952 109.6154 109.3551 109.5748 110.3663 109.2596 108.6512 111.4582 109.4684 109.6579 108.6214 109.8953 107.6539 110.5369 110.5434 108.3525 110.1686 108.5988 108.5753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 2 2 6 6 4 4 13 13 -1 -2 180.0792 estimate D2E/DX2|estimate D2E/DX2 179.932 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 5 5 5 3 3 3 1 1 1 7 7 7 8 8 8 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 4 4 4 4 4 4 4 4 4 4 7 8 11 12 13 6 9 10 6 9 10 6 9 10 177.5288 -61.3544 57.6361 60.7624 -61.485 179.6512 60.7135 -59.4752 -177.3695 -59.7907 -179.9794 62.1263 -179.2013 60.61 -57.2843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 58 100 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 13 13 13 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= 1275 NPrTT= 6475 LenC2= 1251 LenP2D= 4824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 5.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00462 0.01402 0.05238 0.05505 0.05963 0.06155 0.07128 0.08190 0.10460 0.10624 0.11059 0.13514 0.14788 0.15961 0.16035 0.16306 0.16888 0.22692 0.23365 0.24845 0.30212 0.33726 0.34048 0.34096 0.34186 0.34319 0.34563 0.35387 0.36052 0.39979 0.42315 1.22379 RFO step: Lambda=-2.21122446D-08. 1 2 0.00073098 0.00000035 0.00000023 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.75664 2.76396 2.25398 2.91183 2.10079 2.10290 2.78412 2.08920 2.09090 2.09812 2.09952 2.07995 1.96601 1.86361 1.93762 1.93227 1.93217 1.90439 1.89376 1.97135 1.89469 1.91389 1.90366 1.89863 1.87946 1.94365 1.94809 1.85064 1.90229 1.90902 1.90924 3.14993 3.15120 -3.04929 -0.94164 1.16289 1.05949 -1.07098 3.13451 1.20994 -0.90357 -2.95258 -0.90118 -3.01469 1.21948 -2.98415 1.18553 -0.86349 -0.00001 0.00003 0.00009 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00004 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00009 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00006 0.00003 0.00003 -0.00003 0.00016 0.00003 0.00006 -0.00002 -0.00002 -0.00006 0.00000 -0.00003 -0.00002 -0.00001 0.00007 -0.00003 0.00003 0.00006 0.00011 -0.00001 -0.00015 0.00000 -0.00001 0.00009 0.00031 0.00125 0.00128 0.00131 -0.00038 -0.00031 -0.00035 -0.00003 -0.00009 -0.00011 -0.00012 -0.00018 -0.00019 -0.00007 -0.00013 -0.00014 -0.00007 0.00000 -0.00001 0.00005 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00005 0.00008 -0.00003 0.00005 -0.00003 -0.00006 0.00000 0.00003 0.00009 -0.00007 -0.00002 -0.00005 0.00002 -0.00007 -0.00009 0.00006 -0.00005 0.00008 0.00010 0.00001 -0.00012 0.00004 0.00003 0.00004 -0.00039 -0.00020 -0.00030 -0.00027 -0.00033 -0.00036 -0.00027 -0.00032 -0.00036 -0.00021 -0.00026 -0.00030 -0.00006 -0.00002 0.00008 0.00006 -0.00001 0.00001 0.00001 -0.00006 0.00005 0.00003 0.00003 -0.00003 0.00021 0.00011 0.00003 0.00003 -0.00005 -0.00012 0.00000 0.00000 0.00006 -0.00008 0.00005 -0.00009 0.00005 -0.00002 0.00002 0.00005 -0.00020 0.00008 0.00008 0.00011 0.00019 0.00129 0.00131 0.00135 -0.00077 -0.00051 -0.00066 -0.00031 -0.00042 -0.00047 -0.00039 -0.00049 -0.00055 -0.00028 -0.00038 -0.00044 2.75658 2.76394 2.25407 2.91189 2.10078 2.10291 2.78413 2.08914 2.09095 2.09815 2.09955 2.07992 1.96623 1.86373 1.93765 1.93230 1.93212 1.90427 1.89376 1.97135 1.89475 1.91381 1.90371 1.89854 1.87951 1.94363 1.94811 1.85069 1.90209 1.90910 1.90932 3.15004 3.15139 -3.04800 -0.94033 1.16424 1.05872 -1.07149 3.13385 1.20963 -0.90398 -2.95305 -0.90157 -3.01518 1.21893 -2.98443 1.18515 -0.86392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000017 0.001606 0.000731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.328818e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 3 3 4 4 4 5 5 5 3 5 6 4 7 8 6 9 10 11 12 13 1.4588 1.4626 1.1928 1.5409 1.1117 1.1128 1.4733 1.1056 1.1065 1.1103 1.111 1.1007 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 1 1 1 4 4 7 3 3 3 6 6 9 1 1 1 11 11 12 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 4 7 8 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 112.6443 106.7771 111.0173 110.711 110.7053 109.1135 108.5044 112.9501 108.5576 109.6577 109.0717 108.7834 107.6849 111.3629 111.6174 106.0337 108.9931 109.3788 109.3912 -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 A20 2 6 4 13 -1 180.4778 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 5 5 5 3 3 3 1 1 1 7 7 7 8 8 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 5 5 5 4 4 4 4 4 4 4 4 4 7 8 11 12 13 6 9 10 6 9 10 6 9 -174.7112 -53.9521 66.6287 60.7045 -61.3625 179.594 69.3243 -51.7706 -169.1706 -51.6338 -172.7288 69.8713 -170.9792 67.9258 -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 78.0489 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.2,5.1/rA:13ON1CCCC2HHHHHHH/rB:;s1;s3;s1;s2s4;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 3.655478 0.000000 1.422339 3.489148 0.000000 2.407067 2.630810 1.522242 0.000000 1.420805 4.903990 2.350046 3.689635 0.000000 2.883413 1.160258 2.473371 1.470553 4.211085 0.000000 2.064145 3.569817 1.097001 2.164014 2.612865 2.734528 0.000000 2.066347 4.498934 1.096304 2.149427 2.586499 3.412049 1.781719 0.000000 2.655240 3.156255 2.152049 1.096242 3.969344 2.096137 3.066253 2.479611 0.000000 3.350784 3.174914 2.153694 1.095211 4.492683 2.111439 2.508714 2.460457 1.769025 0.000000 2.075346 5.006488 2.624203 4.037867 1.094303 4.414312 2.406977 2.962680 4.565075 4.716733 0.000000 2.075439 5.682996 2.630008 4.014003 1.094321 4.842047 3.015946 2.385083 4.166874 4.680670 1.794662 0.000000 2.047479 5.321863 3.286570 4.453876 1.093295 4.781822 3.598285 3.584413 4.595789 5.366322 1.776500 1.776252 0.000000 8.1841403 1.9392787 1.6662821 -9.94039 -0.96887 -0.84441 -0.74229 -0.64414 -0.58396 -0.48297 -0.46517 -0.43513 -0.41849 -0.39974 -0.36338 -0.35771 -0.29549 -0.29401 -0.29109 -0.27540 -0.21712 -0.00022 0.00603 0.05607 0.07078 0.10117 0.11149 0.13492 0.15368 0.15706 0.16910 0.18145 0.18744 0.19600 0.21346 0.22878 0.24816 0.30781 0.31173 0.32069 0.33887 0.35080 0.36370 0.39393 0.43200 0.46794 0.49130 0.59598 0.62514 0.64246 0.73613 0.81561 0.84684 0.87962 0.89760 0.92974 0.96306 1.01065 1.02797 1.09068 1.10910 1.12940 1.20409 1.27299 1.31964 1.69810 22.43525 22.51789 22.54615 22.62340 31.49943 41.51692 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 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 -18.77268 -14.00377 -9.96433 -9.94846 -9.94089 -9.94039 -0.96887 -0.84441 -0.74229 -0.64414 -0.58396 -0.48297 -0.46517 -0.43513 -0.41849 -0.39974 -0.36338 -0.35771 -0.29549 -0.29401 -0.29109 -0.27540 -0.21712 -0.00022 0.00603 0.05607 0.07078 0.10117 0.11149 0.13492 0.15368 0.15706 0.16910 0.18145 0.18744 0.19600 0.21346 0.22878 0.24816 0.30781 0.31173 0.32069 0.33887 0.35080 0.36370 0.39393 0.43200 0.46794 0.49130 0.59598 0.62514 0.64246 0.73613 0.81561 0.84684 0.87962 0.89760 0.92974 0.96306 1.01065 1.02797 1.09068 1.10910 1.12940 1.20409 1.27299 1.31964 1.69810 22.43525 22.51789 22.54615 22.62340 31.49943 41.51692 0.58056 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.12146 0.00584 0.02069 0.01918 0.05151 -0.01105 0.00695 -0.01681 -0.00175 0.01068 0.00774 -0.00147 -0.01656 0.00095 0.00104 -0.03944 0.00045 -0.00926 0.00620 -0.05842 -0.00072 0.02252 0.00456 0.00075 0.00172 0.00111 -0.00521 0.00085 -0.01159 -0.00601 -0.00288 -0.00423 -0.00446 -0.01729 0.00623 -0.02952 0.01067 -0.01256 0.00260 -0.00933 -0.00203 0.00544 -0.00011 0.02905 0.00194 -0.00754 -0.01758 0.00334 -0.00115 0.00941 -0.01409 -0.00875 0.00940 0.00249 -0.02309 -0.01459 -0.00402 0.00449 0.00869 -0.02807 0.00106 0.14475 -0.00100 -0.00068 -0.00126 -0.00009 -0.00128 -1.73068 0.45926 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.16132 0.00778 0.02766 0.02567 0.06904 -0.01481 0.00934 -0.02247 -0.00234 0.01429 0.01035 -0.00195 -0.02218 0.00121 0.00132 -0.05278 0.00062 -0.01248 0.00861 -0.07773 -0.00103 0.02885 0.00570 0.00061 0.00226 0.00191 -0.00666 0.00143 -0.01504 -0.00761 -0.00402 -0.00583 -0.00599 -0.02501 0.00878 -0.04245 0.01517 -0.01853 0.00408 -0.01331 -0.00211 0.00915 0.00093 0.04103 0.00290 -0.01000 -0.02327 0.00562 -0.00219 0.01457 -0.02260 -0.01508 0.01652 0.00349 -0.03617 -0.02309 -0.00597 0.00709 0.01414 -0.04493 0.00180 0.24375 0.00038 0.00036 0.00029 -0.00001 0.00088 1.88677 0.00886 -0.00005 0.00009 -0.00001 0.00036 0.00009 0.46270 -0.02272 -0.08137 -0.07543 -0.20573 0.04387 -0.02814 0.06570 0.00694 -0.04182 -0.03064 0.00561 0.06551 -0.00239 -0.00254 0.15518 -0.00226 0.03780 -0.03172 0.20705 0.00332 -0.04662 -0.00538 0.00815 -0.00654 -0.01597 0.01029 -0.01156 0.02892 0.01024 0.01572 0.02134 0.01565 0.11724 -0.03658 0.19234 -0.06594 0.09621 -0.02754 0.05801 -0.01356 -0.07571 -0.03465 -0.15198 -0.01507 0.01684 0.04944 -0.03609 0.03841 -0.09444 0.16375 0.13749 -0.14897 -0.01278 0.23746 0.15597 0.02999 -0.04739 -0.10409 0.31885 -0.01708 -2.15883 -0.00870 -0.01338 0.00568 0.00267 0.00408 -0.46358 -0.00721 0.00015 0.00080 -0.00038 -0.00021 -0.00053 0.37693 -0.01721 -0.07893 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-0.63502 -1.15905 0.27931 0.51006 -1.50147 -1.05880 0.63444 0.08378 1.13890 0.16245 0.09947 0.05189 0.24277 -0.01473 -0.15471 0.11142 -0.02219 -0.00179 0.03628 -0.00011 0.00000 -0.00018 -0.00011 -0.00055 -0.00008 0.02104 -0.00198 -0.02635 0.09833 0.09097 -0.01401 0.10313 -0.08417 0.07592 -0.12923 0.13732 0.07045 0.04233 -0.00247 0.01622 0.07346 -0.11879 0.01090 -0.01066 -0.02699 0.00778 -0.01132 0.02246 -0.00484 -0.00202 -0.01732 0.11399 0.03017 -0.08670 0.06763 0.01884 -0.04721 -0.01133 0.02570 0.00338 0.04843 0.02473 -0.01580 0.04878 0.00892 0.10585 0.03301 0.07937 -0.12768 0.03603 0.03291 -0.00649 -0.04006 0.01058 0.06497 0.27630 0.21286 -0.66521 -0.75352 0.47340 -0.32445 -0.16493 0.67008 0.47520 0.07644 0.09102 0.16513 0.01519 0.02440 -0.00816 0.00312 -0.00015 0.01004 -0.00051 0.00000 -0.00073 0.00002 0.00435 -0.00036 -0.00272 0.00140 0.00330 0.00322 0.02466 -0.00455 0.05847 -0.04510 0.05213 -0.08703 0.08015 0.05607 0.04646 -0.00959 0.01027 0.10916 -0.18510 -0.05791 -0.04404 -0.41044 0.35740 -0.77213 0.52504 -0.51858 -0.15205 -0.45609 1.55230 -0.00284 -0.76093 1.01261 -0.12477 -0.45956 -0.05107 0.16350 -0.08943 0.21634 0.08214 0.04793 0.10100 0.13179 0.41856 0.04404 0.27574 -0.46734 0.01791 0.22371 0.42286 0.14255 -0.92186 -0.71392 -1.17550 0.26580 0.76602 1.38377 -0.76414 0.68648 0.25880 -1.25174 0.16804 -0.07958 -0.02635 0.22140 -0.00781 -0.16361 0.10331 -0.03310 0.00023 0.03339 -0.00008 -0.00001 -0.00011 -0.00018 -0.00037 -0.00016 0.01967 -0.00182 -0.02942 0.10816 0.06777 -0.00959 0.04652 0.13362 0.05972 0.00649 -0.17967 0.11852 -0.06746 -0.02264 -0.02415 -0.10769 0.00131 -0.01634 0.00711 -0.00196 0.02479 -0.02822 -0.06798 -0.00098 -0.09012 -0.02230 -0.04666 -0.07827 0.03034 0.01205 0.04846 0.00149 0.05434 0.03480 0.08353 0.07987 -0.09014 0.05629 0.05087 -0.01188 0.04884 -0.01772 0.02937 -0.05574 -0.01645 0.04581 0.07377 0.09593 0.23711 0.08660 0.17987 0.07156 -0.28681 0.02793 -0.61654 0.93779 0.12042 -0.10243 0.83689 0.29989 0.20027 0.10544 0.01616 0.01533 -0.00908 0.00433 0.00066 0.00605 -0.00063 0.00007 0.00027 0.00094 0.00210 0.00088 -0.00353 -0.00370 -0.00334 0.01277 0.02710 -0.00853 0.02488 0.04910 0.02404 0.00217 -0.12673 0.08912 -0.06879 -0.01588 -0.02416 -0.09696 0.00253 -0.11595 0.02940 -0.29809 0.17021 -0.44733 -0.28338 -0.25906 -1.17296 -0.21982 -0.58766 -1.04054 0.56345 0.36007 0.89944 0.30950 0.57171 0.37840 0.94388 0.64768 -0.61685 0.39597 1.20430 -0.26369 1.00724 0.37498 0.69035 -0.46865 -0.05197 0.37877 -0.44560 -0.66689 -1.04140 -0.60147 -0.69807 0.01629 0.75707 -0.11711 1.08798 -1.79960 -0.12384 0.16729 -1.08397 -0.70374 -0.34528 0.39330 -0.06699 -0.07196 0.05974 -0.02385 -0.00189 0.05416 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13229 0.85948 0.94102 0.89015 1.05228 1.15208 1.24479 0.23265 0.32010 0.42541 1.16036 0.82966 0.94896 0.72327 0.93044 0.98127 0.83128 0.19329 0.18149 0.21381 1.17436 0.81424 0.74881 0.58585 0.87948 0.82725 0.90717 0.06073 0.08446 0.15304 1.17419 0.81422 0.73048 0.63262 0.86992 0.88844 0.95898 0.05702 0.13888 0.17946 1.17430 0.81432 0.75118 0.64645 0.75311 0.96475 0.94831 0.06727 0.20044 0.18814 1.17462 0.81385 0.78428 0.31022 0.85513 0.88637 0.79020 0.16970 0.14240 0.20626 0.51942 0.27553 0.52123 0.27508 0.50624 0.23151 0.50739 0.24971 0.51903 0.27419 0.51949 0.27892 0.51673 0.24056 -3.6468 3.6315 -0.7636 5.2029 -38.7104 -35.3352 -35.6812 6.0711 2.0257 0.2895 -2.1348 1.2404 0.8944 6.0711 2.0257 0.2895 -22.0856 1.4544 2.2422 -1.4266 6.8789 2.1048 5.8326 -0.6802 1.8060 -0.8079 -725.0191 -177.7087 -62.9499 32.6902 -4.9534 5.0460 -3.4928 -2.2360 1.9450 -150.1895 -129.7175 -40.0485 -3.4872 -3.7490 -0.0669 0 0 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.2,5.1/rA:13ON1CCCC2HHHHHHH/rB:;s1;s3;s1;s2s4;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 3.822696 0.000000 1.458751 3.562718 0.000000 2.408291 2.666000 1.540873 0.000000 1.462625 5.005214 2.431079 3.748189 0.000000 2.981043 1.192757 2.513022 1.473292 4.282564 0.000000 2.127686 3.573275 1.111692 2.195776 2.666390 2.731796 0.000000 2.124728 4.572243 1.112806 2.176131 2.761365 3.451504 1.805395 0.000000 2.567315 3.206027 2.163528 1.105554 3.983584 2.111224 3.093027 2.543668 0.000000 3.367988 3.194244 2.178439 1.106456 4.585800 2.108225 2.596070 2.440143 1.785972 0.000000 2.134267 4.985530 2.723592 4.087004 1.110279 4.407852 2.482391 3.184666 4.573556 4.841317 0.000000 2.137981 5.839369 2.732892 4.154227 1.111019 4.977636 3.042468 2.597390 4.320788 4.830498 1.808316 0.000000 2.059132 5.432899 3.346739 4.465166 1.100663 4.839936 3.662533 3.727621 4.525716 5.410984 1.804205 1.804948 0.000000 7.8716517 1.8477074 1.6042568 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1275 NPrTT= 6475 LenC2= 1249 LenP2D= 4799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 5.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -286.079109622115 -286.079684542282 -0.000574920168 -286.142695875395 -0.063011333113 -286.160434546557 -0.017738671162 -286.175303975721 -0.014869429164 -286.176226386766 -0.000922411045 -286.176247947322 -0.000021560557 -286.176248541556 -0.000000594234 -286.176234978215 0.000013563342 -286.176234996626 -0.000000018412 -286.176235001087 -0.000000004460 -286.176235005231 -0.000000004145 -286.176235008588 -0.000000003357 -286.176235008643 -0.000000000055 -286.176235008645 -0.000000000002 -286.176235009 15 2.851535522795e+02 -1.106241864319e+03 3.158136109783e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782336. IVT= 36040 IEndB= 36040 NGot= 4160749568 MDV= 4156861829 LenX= 4156861829 LenY= 4156855912 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43475342e+00 1.42875363e+00 -3.00405951e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 8 7 6 6 6 6 1 1 1 1 1 1 1 0.015639444 -0.011416197 0.021396079 0.045329793 -0.055478447 -0.008857001 0.002017902 0.006731865 -0.006024242 0.003139087 -0.007213611 0.002893403 -0.010993745 -0.008251113 0.000229561 -0.041273535 0.055140589 0.008442026 0.001487609 0.001135726 -0.011211247 -0.004825753 0.011320121 -0.000577093 -0.000486227 0.001135671 0.005828495 0.003014801 0.004722405 -0.003429304 -0.003640104 -0.001583811 -0.011333342 -0.009452713 0.007990843 -0.000869133 0.000043440 -0.004234040 0.003511798 0.055478447 0.017462077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -286.182155363805 -286.182181638345 -0.000026274540 -286.182181670067 -0.000000031722 -286.182181865181 -0.000000195114 -286.182181889633 -0.000000024452 -286.182181899205 -0.000000009572 -286.182181899884 -0.000000000679 -286.182181899910 -0.000000000026 -286.182181899907 0.000000000003 -286.182181900 9 2.847377043443e+02 -1.097725044673e+03 3.118556475271e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782336. IVT= 36040 IEndB= 36040 NGot= 4160749568 MDV= 4156861829 LenX= 4156861829 LenY= 4156855912 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= 2775 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 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 -18.775835 -14.010234 -9.969528 -9.951657 -9.946793 -9.945635 -0.947031 -0.833032 -0.736048 -0.639288 -0.582413 -0.478567 -0.459381 -0.426346 -0.410359 -0.393932 -0.364877 -0.353563 -0.297426 -0.290713 -0.286399 -0.277124 -0.217926 -0.012101 -0.004736 0.042418 0.065733 0.096070 0.099115 0.128840 0.144428 0.152415 0.164882 0.174640 0.184554 0.191904 0.205684 0.233044 0.243476 0.298918 0.308459 0.315151 0.331294 0.340766 0.352254 0.390762 0.430827 0.461675 0.482659 0.592255 0.619217 0.636986 0.725336 0.815761 0.827558 0.868903 0.877218 0.928671 0.958686 1.002636 1.010031 1.079535 1.090300 1.109022 1.178099 1.282069 1.325186 1.673731 22.416397 22.501463 22.540298 22.617442 31.486297 41.500782 29.118501 22.047953 15.959931 15.956656 15.950269 15.958918 2.481655 2.216002 1.554752 1.604265 1.571777 1.240971 1.341781 1.237183 1.222444 1.211957 1.267586 1.251886 1.951280 1.588344 1.471083 1.990172 2.173484 1.730323 1.721082 1.816044 1.351172 1.427220 1.432492 1.310141 1.340025 1.359691 1.084960 1.298648 1.119853 1.393863 1.567980 1.177419 1.258065 1.987675 1.273419 2.031853 1.527398 1.871416 1.921081 1.757312 1.316353 1.673478 1.519410 2.244508 2.061077 2.071485 2.758660 2.870004 3.518067 3.495324 2.986701 3.044884 2.580222 2.633809 3.047573 2.721692 2.678848 2.567247 2.521658 3.280051 3.520571 5.150445 57.411677 57.392681 57.400341 57.382903 80.061633 105.848454 2.847377043443D+02 PT359.600S Sun Jun 4 08:38:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C H H H H H H H -0.250245 0.006172 -0.235389 -0.444208 -0.508271 -0.133022 0.205045 0.203695 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13240 0.85938 0.94709 0.90648 1.05563 1.15858 1.19375 0.26283 0.33700 0.41766 1.16044 0.82963 0.95384 0.74714 0.91986 0.95816 0.83102 0.20363 0.19180 0.22550 1.17444 0.81426 0.74726 0.60930 0.85322 0.83575 0.88761 0.06388 0.10187 0.14178 1.17423 0.81423 0.72976 0.63846 0.86495 0.88344 0.95176 0.05845 0.13695 0.17838 1.17437 0.81436 0.74930 0.66189 0.75537 0.93909 0.93493 0.08190 0.19019 0.19480 1.17468 0.81388 0.78960 0.31973 0.84614 0.87052 0.78059 0.16684 0.14286 0.21135 0.51222 0.28457 0.51370 0.28178 0.50117 0.23242 0.50304 0.25937 0.51193 0.27893 0.51225 0.28523 0.51325 0.24594 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C H H H H H H H -0.270810 -0.021025 -0.229359 -0.430626 -0.496200 -0.116194 0.203209 0.204519 0.266405 0.237596 0.209143 0.202528 0.240815 0.00000 -1.43828187e+00 1.34170258e+00 -2.88899331e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6557 3.4103 -0.7343 5.0531 -39.1229 -35.0823 -36.0605 6.2928 3.0248 -0.1092 -2.3677 1.6729 0.6948 6.2928 3.0248 -0.1092 -24.8324 0.0773 3.4585 -1.7286 6.2052 3.1825 5.5891 -1.5073 2.3410 -0.8874 -754.3599 -180.0140 -68.1519 34.6837 8.8857 5.0781 -6.2523 6.1459 -0.6433 -155.1962 -137.0594 -41.6650 -7.2791 0.0912 1.2247 0 -286.1821819 4.349E-9 2.624E-5 -1.7603109,1.243773,0.5165379,4.6785305,2.2488837,-0.0812149 C01 [X(C4H7N1O1)] -1.4382819 1.3417026 -0.2888993 @ -0.000001345 0.000036766 -0.000018470 0.000056952 -0.000063581 -0.000026091 -0.000003784 -0.000034603 0.000009698 0.000002711 0.000001586 0.000034347 -0.000022238 -0.000055774 0.000035015 -0.000054668 0.000060585 0.000023340 0.000001573 0.000010979 0.000006259 0.000009195 0.000007788 0.000012939 0.000000742 -0.000008758 -0.000016187 0.000011396 0.000009510 -0.000009277 -0.000006649 0.000021588 -0.000017904 -0.000000010 0.000007366 -0.000016680 0.000006126 0.000006548 -0.000016989 78.0489 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.2,5.1/rA:13ON1CCCC2HHHHHHH/rB:;s1;s3;s1;s2s4;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000061032 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H7NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 78.0489 0 1 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.2,5.1/rA:13ON1CCCC2HHHHHHH/rB:;s1;s3;s1;s2s4;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4184.inp" -scrdir="/scratch/" chk=000061032-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 000061032 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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| 0.000079 0.000031 0.002346 0.001199 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.136268e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 214.9495054742 74 172 74 23 23 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.2,5.1/rA:13ON1CCCC2HHHHHHH/rB:;s1;s3;s1;s2s4;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 3.822696 0.000000 1.458751 3.562717 0.000000 2.408290 2.666000 1.540872 0.000000 1.462626 5.005214 2.431079 3.748189 0.000000 2.981043 1.192756 2.513022 1.473293 4.282565 0.000000 2.127686 3.573275 1.111692 2.195776 2.666390 2.731796 0.000000 2.124728 4.572243 1.112807 2.176131 2.761365 3.451505 1.805396 0.000000 2.567315 3.206026 2.163529 1.105554 3.983585 2.111224 3.093027 2.543669 0.000000 3.367988 3.194244 2.178439 1.106456 4.585801 2.108225 2.596071 2.440144 1.785972 0.000000 2.134267 4.985530 2.723592 4.087004 1.110279 4.407852 2.482391 3.184666 4.573556 4.841317 0.000000 2.137980 5.839369 2.732892 4.154227 1.111018 4.977636 3.042467 2.597390 4.320787 4.830498 1.808316 0.000000 2.059132 5.432899 3.346739 4.465166 1.100663 4.839935 3.662533 3.727620 4.525716 5.410984 1.804205 1.804948 0.000000 C4H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.2,5.1/rA:13ON1CCCC2HHHHHHH/rB:;s1;s3;s1;s2s4;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 7.8716520 1.8477071 1.6042568 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= 1275 NPrTT= 6475 LenC2= 1249 LenP2D= 4799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 5.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -286.092850084814 -286.084492493552 0.008357591262 -286.145011830439 -0.060519336888 -286.166919719985 -0.021907889545 -286.181021679818 -0.014101959833 -286.182176081525 -0.001154401708 -286.182205011067 -0.000028929541 -286.182205691874 -0.000000680808 -286.182180942719 0.000024749155 -286.182180958049 -0.000000015330 -286.182180964352 -0.000000006303 -286.182180970691 -0.000000006339 -286.182180975295 -0.000000004604 -286.182180975361 -0.000000000066 -286.182180975360 0.000000000001 -286.182180975 15 2.847376992834e+02 -1.097725032362e+03 3.118556466295e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782312. IVT= 36016 IEndB= 36016 NGot= 402653184 MDV= 398765469 LenX= 398765469 LenY= 398759552 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= 2775 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4759669. 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.79D-15 2.38D-09 XBig12= 5.44D+01 2.90D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.79D-15 2.38D-09 XBig12= 3.42D+01 1.50D+00. 39 vectors produced by pass 2 Test12= 2.79D-15 2.38D-09 XBig12= 2.09D-01 6.89D-02. 39 vectors produced by pass 3 Test12= 2.79D-15 2.38D-09 XBig12= 3.57D-05 8.50D-04. 17 vectors produced by pass 4 Test12= 2.79D-15 2.38D-09 XBig12= 4.69D-09 2.26D-05. 3 vectors produced by pass 5 Test12= 2.79D-15 2.38D-09 XBig12= 2.06D-13 8.65D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 176 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 58.207 5.051 51.474 -1.021 -0.732 38.334 84.461 21.314 93.517 -4.045 -2.852 60.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT131S Sun Jun 4 08:40:08 2017 -18.77584 -14.01023 -9.96953 -9.95166 -9.94679 -9.94563 -0.94703 -0.83303 -0.73605 -0.63929 -0.58241 -0.47857 -0.45938 -0.42635 -0.41036 -0.39393 -0.36488 -0.35356 -0.29742 -0.29071 -0.28640 -0.27712 -0.21793 -0.01210 -0.00473 0.04242 0.06574 0.09607 0.09912 0.12884 0.14443 0.15242 0.16489 0.17464 0.18457 0.19190 0.20568 0.23304 0.24348 0.29892 0.30846 0.31515 0.33133 0.34076 0.35225 0.39076 0.43082 0.46167 0.48266 0.59226 0.61922 0.63701 0.72534 0.81576 0.82755 0.86890 0.87722 0.92867 0.95869 1.00263 1.01003 1.07954 1.09030 1.10902 1.17810 1.28209 1.32520 1.67373 22.41640 22.50146 22.54030 22.61744 31.48630 41.50078 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C H H H H H H H -0.270799 -0.021064 -0.229408 -0.430637 -0.496193 -0.116129 0.203215 0.204526 0.266408 0.237600 0.209142 0.202525 0.240814 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O N C C C C -0.270799 -0.021064 0.178333 0.073371 0.156287 -0.116129 0.00000 1.37559733e+00 1.38352465e+00 3.82202737e-01 5.82074538e+01 5.05143698e+00 5.14739248e+01 -1.02081891e+00 -7.32308332e-01 3.83344583e+01 -9.2240 -0.0014 -0.0009 -0.0008 5.8607 15.3584 67.4301 93.9659 194.9532 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 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 67.4148 93.9572 194.9521 225.3329 269.0579 366.1446 395.7040 577.5863 789.6541 832.0789 961.0128 1026.6691 1054.5037 1089.9866 1117.5144 1151.9360 1193.1889 1246.7445 1329.5991 1372.1371 1432.0514 1438.7671 1459.9858 1467.1630 1486.9780 2206.4074 2925.8978 2935.4709 2982.2589 3008.4932 3011.2910 3069.0979 3112.7421 3.8318 2.5429 2.1548 1.5225 2.6042 3.7401 3.5830 3.4017 2.8378 2.8161 3.0056 2.2912 2.1864 3.9395 1.3247 1.3606 1.1241 1.2051 1.4275 1.2813 1.0900 1.1455 1.0509 1.0588 1.0751 12.4369 1.0476 1.0424 1.1035 1.1019 1.0631 1.1005 1.0974 0.0103 0.0132 0.0483 0.0455 0.1111 0.2954 0.3305 0.6686 1.0426 1.1487 1.6354 1.4229 1.4324 2.7576 0.9747 1.0637 0.9429 1.1037 1.4869 1.4214 1.3170 1.3971 1.3198 1.3428 1.4006 35.6724 5.2842 5.2921 5.7823 5.8764 5.6796 6.1075 6.2649 3.7175 6.3434 3.1796 3.3139 7.8739 0.3570 0.9741 5.3946 7.8348 0.5479 14.1160 10.9149 28.2811 74.4728 3.9548 9.3902 5.7780 3.8589 4.4828 15.0496 19.0535 0.1846 13.3729 14.3449 4.8401 8.7918 47.8123 101.4090 53.6161 71.7007 11.2226 6.6375 24.5837 8 7 6 6 6 6 1 1 1 1 1 1 1 -0.05 0.12 -0.07 0.24 -0.12 0.01 0.00 0.14 -0.06 -0.04 0.09 0.02 -0.21 -0.21 0.08 0.10 -0.01 0.01 0.06 0.17 -0.05 0.00 0.15 -0.12 -0.11 0.15 0.02 -0.08 0.03 0.09 -0.46 -0.29 0.02 -0.03 -0.37 0.27 -0.27 -0.23 0.06 0.15 0.16 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