Gaussian 09 GINC-KIMIK2073 CBGUSER 000094762 EM64L-G09RevD.01 21-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 120.06569999999999 0 1 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.2,7.2/rA:19OON2N2CC3C3CCHHHHHHHHHH/rB:;s1;s2;;s3s5;s4s5;s6;s7;s5;s5;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22441.inp" -scrdir="/scratch/" chk=000094762.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 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 1 2 2 3 4 5 5 5 5 6 7 8 8 8 9 9 9 3 18 4 19 6 7 6 7 10 11 8 9 12 13 14 15 16 17 1.3962 0.972 1.396 0.9721 1.2981 1.2981 1.5133 1.5134 1.0955 1.0956 1.5103 1.5103 1.0933 1.0932 1.0933 1.0933 1.0932 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 2 6 6 6 7 7 10 3 3 5 4 4 5 6 6 6 12 12 13 7 7 7 15 15 16 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 18 19 6 7 7 10 11 10 11 11 5 8 8 5 9 9 12 13 14 13 14 14 15 16 17 16 17 17 101.6002 101.598 111.13 111.1394 112.7617 108.2769 109.8298 109.9107 108.15 107.7988 118.094 124.1181 117.7498 118.0928 124.1239 117.7461 110.3925 110.4143 109.2514 108.1487 109.6426 108.9662 110.5302 110.3965 109.2212 108.0435 109.6188 109.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 1 1 2 2 7 7 10 10 11 11 6 6 10 10 11 11 3 3 3 5 5 5 4 4 4 5 5 5 1 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 6 6 7 7 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 5 8 5 9 3 8 3 8 3 8 4 9 4 9 4 9 12 13 14 12 13 14 15 16 17 15 16 17 179.9693 179.9679 -178.223 -0.5227 -178.2063 -0.4779 116.0496 -61.7992 -122.113 60.0383 -4.6416 177.5097 118.9474 -58.9279 -1.9625 -179.8378 -119.4057 62.7191 48.0484 167.5823 -72.5954 -134.244 -14.7101 105.1122 46.155 165.6345 -74.5264 -136.1093 -16.6298 103.2093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 114 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= 2775 NPrTT= 14080 LenC2= 2657 LenP2D= 9605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00489 0.00584 0.00598 0.00969 0.01240 0.01364 0.01645 0.03267 0.05023 0.05900 0.06259 0.06741 0.07018 0.07106 0.07337 0.09804 0.13344 0.15316 0.15889 0.15988 0.16002 0.16008 0.16017 0.16087 0.16663 0.21024 0.22400 0.24936 0.24982 0.25153 0.26231 0.28888 0.30930 0.31213 0.31317 0.33655 0.34136 0.34186 0.34334 0.34418 0.34439 0.34444 0.34455 0.37377 0.46225 0.51532 0.52965 0.54063 0.67738 0.73413 RFO step: Lambda=-2.86111759D-09. 1 2 3 0.00125353 0.00000155 0.00000000 0.00000150 0.00000002 0.00000002 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 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 2.79288 1.87391 2.79291 1.87391 2.48861 2.48865 2.88006 2.87962 2.08952 2.08944 2.85360 2.85376 2.09116 2.08178 2.08748 2.09096 2.08167 2.08782 1.77737 1.77746 1.92284 1.92245 1.95519 1.91022 1.89545 1.89560 1.91029 1.89630 2.00612 2.18613 2.09094 2.00651 2.18553 2.09114 1.92379 1.93303 1.93197 1.90474 1.85397 1.91459 1.92391 1.93315 1.93165 1.90623 1.85337 1.91375 3.14129 -3.14001 3.13564 -0.00333 3.13654 -0.00303 1.97414 -1.16992 -2.20551 0.93362 -0.13786 3.00127 1.97601 -1.16749 -0.13599 3.00369 -2.20377 0.93592 1.19537 -2.97816 -0.85058 -1.94349 0.16617 2.29375 1.17285 -2.99864 -0.87225 -1.96663 0.14507 2.27146 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00004 -0.00005 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00006 0.00001 -0.00001 -0.00004 -0.00003 0.00000 -0.00006 0.00004 0.00002 -0.00007 0.00005 0.00002 0.00001 0.00000 0.00004 -0.00012 0.00004 0.00003 0.00001 -0.00001 0.00004 -0.00015 0.00005 0.00006 -0.00024 -0.00032 -0.00009 -0.00002 -0.00011 -0.00001 -0.00023 -0.00029 -0.00023 -0.00029 -0.00023 -0.00029 -0.00020 -0.00029 -0.00022 -0.00031 -0.00019 -0.00028 0.00147 0.00132 0.00139 0.00154 0.00139 0.00146 0.00201 0.00182 0.00192 0.00211 0.00192 0.00202 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00003 0.00002 -0.00005 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 0.00005 0.00005 0.00022 -0.00007 -0.00008 -0.00004 0.00013 0.00006 0.00004 0.00001 0.00005 0.00001 0.00006 0.00003 -0.00019 -0.00012 -0.00018 -0.00012 -0.00019 -0.00012 -0.00033 -0.00030 -0.00033 -0.00029 -0.00027 -0.00029 0.00106 0.00097 0.00101 0.00099 0.00089 0.00094 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00005 0.00000 -0.00003 0.00005 0.00004 0.00006 0.00000 0.00000 -0.00003 -0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00007 -0.00003 0.00001 0.00000 0.00002 -0.00010 0.00005 0.00003 0.00000 -0.00001 0.00003 -0.00022 0.00010 0.00011 -0.00002 -0.00038 -0.00017 -0.00006 0.00003 0.00005 -0.00018 -0.00028 -0.00018 -0.00028 -0.00016 -0.00026 -0.00039 -0.00041 -0.00041 -0.00043 -0.00038 -0.00040 0.00114 0.00102 0.00106 0.00125 0.00113 0.00117 0.00307 0.00278 0.00293 0.00310 0.00281 0.00296 2.79289 1.87390 2.79294 1.87390 2.48861 2.48864 2.88006 2.87966 2.08951 2.08943 2.85357 2.85373 2.09116 2.08179 2.08746 2.09098 2.08168 2.08777 1.77737 1.77743 1.92288 1.92249 1.95525 1.91022 1.89546 1.89557 1.91024 1.89631 2.00611 2.18615 2.09093 2.00647 2.18560 2.09111 1.92379 1.93303 1.93199 1.90463 1.85402 1.91462 1.92391 1.93314 1.93169 1.90601 1.85347 1.91386 3.14128 -3.14040 3.13547 -0.00340 3.13657 -0.00297 1.97395 -1.17020 -2.20569 0.93334 -0.13802 3.00101 1.97562 -1.16790 -0.13640 3.00327 -2.20415 0.93552 1.19651 -2.97714 -0.84951 -1.94224 0.16730 2.29492 1.17592 -2.99585 -0.86931 -1.96354 0.14788 2.27442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.005823 0.001254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.326716e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 5 5 5 5 6 7 8 8 8 9 9 9 3 18 4 19 6 7 6 7 10 11 8 9 12 13 14 15 16 17 1.4779 0.9916 1.4779 0.9916 1.3169 1.3169 1.5241 1.5238 1.1057 1.1057 1.5101 1.5101 1.1066 1.1016 1.1046 1.1065 1.1016 1.1048 -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 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 3 4 1 2 6 6 6 7 7 10 3 3 5 4 4 5 6 6 6 12 12 13 7 7 7 15 15 16 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 18 19 6 7 7 10 11 10 11 11 5 8 8 5 9 9 12 13 14 13 14 14 15 16 17 16 17 17 101.8359 101.8412 110.1703 110.1484 112.0239 109.4474 108.6014 108.6097 109.4515 108.6499 114.9422 125.2558 119.8018 114.9648 125.2215 119.8136 110.2248 110.7544 110.6939 109.1334 106.2246 109.698 110.2321 110.7616 110.6757 109.2191 106.1904 109.65 -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 18 19 1 1 2 2 7 7 10 10 11 11 6 6 10 10 11 11 3 3 3 5 5 5 4 4 4 5 5 1 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 3 4 6 6 7 7 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 6 7 5 8 5 9 3 8 3 8 3 8 4 9 4 9 4 9 12 13 14 12 13 14 15 16 17 15 16 179.9829 -179.9095 179.659 -0.191 179.7107 -0.1733 113.1098 -67.0314 -126.3664 53.4924 -7.8988 171.96 113.2172 -66.892 -7.7919 172.099 -126.2667 53.6241 68.4895 -170.6359 -48.7344 -111.3537 9.5209 131.4224 67.1992 -171.8092 -49.976 -112.6797 8.312 -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 0 120.06569999999999 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.2,7.2/rA:19OON2N2CC3C3CCHHHHHHHHHH/rB:;s1;s2;;s3s5;s4s5;s6;s7;s5;s5;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.548403 0.000000 1.396208 5.609451 0.000000 5.623275 1.396001 4.597036 0.000000 3.643423 3.643350 2.413600 2.413621 0.000000 2.222897 4.570951 1.298131 3.485764 1.513308 0.000000 4.557452 2.222834 3.465167 1.298113 1.513367 2.520422 0.000000 2.649130 4.673877 2.483083 3.724257 2.588368 1.510341 3.134111 0.000000 4.614459 2.649369 3.665287 2.483133 2.588366 3.108032 1.510340 3.762830 0.000000 4.247015 3.883998 3.122804 2.500654 1.095486 2.128380 2.149316 2.834423 3.508151 0.000000 3.883938 4.235817 2.500451 3.105928 1.095580 2.148311 2.126861 3.507138 2.852571 1.770346 0.000000 2.500006 5.730605 2.755717 4.730315 3.390807 2.151070 4.167660 1.093271 4.806167 3.472890 4.200366 0.000000 3.708693 4.154086 3.349438 3.171809 2.632425 2.151316 2.969819 1.093235 3.909951 2.546442 3.692147 1.770587 0.000000 2.811547 4.622071 2.882935 3.960219 3.195736 2.136682 3.332352 1.093329 3.561260 3.663442 4.074686 1.787238 1.779740 0.000000 5.669098 2.480630 4.674351 2.748368 3.401447 4.148082 2.152805 4.809742 1.093283 4.218210 3.502195 5.869052 4.844380 4.596551 0.000000 4.086503 3.703963 3.104385 3.346683 2.636761 2.942757 2.151081 3.906915 1.093222 3.698911 2.572412 4.834613 4.303297 3.750988 1.769407 0.000000 4.543362 2.837469 3.886546 2.894999 3.181450 3.289258 2.136337 3.543159 1.093383 4.053897 3.671083 4.579929 3.735278 3.045445 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 99 100 101 102 103 104 105 106 107 108 109 110 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13242 0.85931 0.95945 0.92526 1.01074 1.21057 1.19791 0.25914 0.41840 0.43856 1.13242 0.85931 0.95946 0.92507 1.00835 1.20871 1.20222 0.25510 0.41919 0.44215 1.16010 0.82989 0.92356 0.77376 0.83695 1.06326 0.90976 0.06334 0.29106 0.20709 1.16010 0.82989 0.92360 0.77307 0.84216 1.06493 0.90306 0.06476 0.28934 0.20794 1.17421 0.81414 0.72774 0.67845 0.85885 0.95521 0.89557 0.09075 0.24847 0.14907 1.17444 0.81407 0.77343 0.32394 0.86239 0.84404 0.83888 -0.00326 0.08776 0.11441 1.17444 0.81407 0.77347 0.32375 0.86265 0.84755 0.83496 -0.00573 0.08618 0.11885 1.17415 0.81433 0.72745 0.69176 0.95265 0.89260 0.90889 0.21665 0.18895 0.18710 1.17415 0.81433 0.72727 0.69262 0.95339 0.89029 0.91084 0.21754 0.18637 0.18960 0.51115 0.24907 0.51109 0.24847 0.50854 0.23722 0.51248 0.24807 0.50885 0.24541 0.50861 0.23659 0.51231 0.24693 0.50886 0.24564 0.49458 0.13324 0.49456 0.13328 -0.0214 0.0037 0.4073 0.4079 -46.1760 -51.5655 -55.2367 -4.6877 0.1116 -0.0549 4.8167 -0.5727 -4.2439 -4.6877 0.1116 -0.0549 1.6332 0.2858 -4.9087 -0.9645 0.5650 1.1717 0.2313 -0.1206 0.3751 -6.5381 -1011.1771 -299.1830 -196.8547 -179.2931 4.9157 -9.3592 0.3402 0.0164 0.2794 -238.9812 -293.7714 -86.4154 -1.5178 0.1035 -0.6770 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.2,7.2/rA:19OON2N2CC3C3CCHHHHHHHHHH/rB:;s1;s2;;s3s5;s4s5;s6;s7;s5;s5;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.664845 0.000000 1.477930 5.638636 0.000000 5.640041 1.477942 4.539789 0.000000 3.710191 3.709964 2.397873 2.397989 0.000000 2.293635 4.621355 1.316914 3.432220 1.524061 0.000000 4.621307 2.293356 3.431099 1.316935 1.523831 2.527172 0.000000 2.702578 4.790705 2.512034 3.706061 2.625006 1.510059 3.219867 0.000000 4.788823 2.701363 3.703456 2.511744 2.625039 3.218772 1.510147 4.005925 0.000000 4.349038 3.907687 3.159098 2.441629 1.105725 2.160446 2.149437 2.856989 3.526862 0.000000 3.907388 4.348577 2.441359 3.158634 1.105683 2.149500 2.160266 3.526605 2.857982 1.796410 0.000000 2.805229 5.738360 2.907399 4.556069 3.293960 2.158748 4.156459 1.106595 5.046386 3.271670 4.096030 0.000000 3.781081 4.053591 3.388573 3.016255 2.680935 2.161678 2.916353 1.101629 3.911680 2.681758 3.748264 1.799243 0.000000 2.554271 5.157497 2.799478 4.314714 3.418996 2.163202 3.748554 1.104647 4.174386 3.852404 4.244538 1.768581 1.803934 0.000000 5.746684 2.786321 4.566103 2.899042 3.302910 4.163595 2.158836 5.048656 1.106487 4.103240 3.287802 6.060853 4.892277 5.274900 0.000000 4.060323 3.781811 3.017683 3.389479 2.679595 2.921695 2.161800 3.923328 1.101570 3.746899 2.674612 4.904272 4.131919 3.987995 1.800064 0.000000 5.136190 2.567675 4.295751 2.805333 3.412180 3.732796 2.163184 4.158834 1.104824 4.240077 3.847929 5.258775 3.960860 4.103441 1.768241 1.803500 0.000000 0.991630 7.380902 1.941341 6.383870 4.335686 3.070747 5.269139 3.679346 5.270959 5.033127 4.304404 3.752421 4.745928 3.508777 6.139420 4.397758 5.681395 0.000000 7.382648 0.991629 6.383721 1.941420 4.335819 5.270454 3.070618 5.274682 3.678220 4.305020 5.032434 6.130729 4.395321 5.704488 3.733304 4.746970 3.521873 8.150851 0.000000 3.4750825 0.7688180 0.7169966 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= 109 109 109 109 109 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 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= 2775 NPrTT= 14080 LenC2= 2652 LenP2D= 9531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.76D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -455.625882780789 -455.671511842901 -0.045629062112 -455.770592437016 -0.099080594115 -455.581315119137 0.189277317879 -455.779222287375 -0.197907168238 -455.799718114423 -0.020495827048 -455.799779314500 -0.000061200077 -455.799779991667 -0.000000677166 -455.799702876884 0.000077114782 -455.799702507898 0.000000368987 -455.799703016158 -0.000000508260 -455.799703028622 -0.000000012465 -455.799703031461 -0.000000002839 -455.799703031636 -0.000000000175 -455.799703031692 -0.000000000056 -455.799703031700 -0.000000000007 -455.799703032 16 4.542953405684e+02 -1.972057611441e+03 6.093904784984e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19651987. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.40829682e-03 1.45749066e-03 1.60261824e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.024433503 -0.013504670 0.024814732 0.024341179 0.015027588 0.024306714 0.022173386 0.018471496 -0.026738954 -0.021888407 -0.020304813 -0.025925134 -0.000137767 0.000335659 -0.003530113 0.017859072 -0.012636035 0.003439922 -0.017841616 0.012034847 0.003412616 0.001841508 0.000784038 -0.008647211 -0.001255458 -0.000644097 -0.008952581 0.003860621 -0.005436490 -0.003852296 -0.003831509 0.005325849 -0.004275926 -0.007137387 -0.001623868 0.003771122 0.005985696 -0.002338848 -0.000262479 -0.001810097 -0.000678858 0.009008653 0.007031726 0.001516673 0.003782075 -0.006279341 0.002157052 -0.000378844 0.001300958 0.001032197 0.008988440 -0.015476105 0.009682372 0.000337820 0.015697045 -0.009200093 0.000701443 0.026738954 0.012014462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -455.810257843158 -455.810266620619 -0.000008777460 -455.810266627396 -0.000000006778 -455.810266630260 -0.000000002864 -455.810266639630 -0.000000009370 -455.810266639686 -0.000000000057 -455.810266639713 -0.000000000027 -455.810266639712 0.000000000001 -455.810266640 8 4.537201488552e+02 -1.956117717224e+03 6.018533200746e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19650342. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794657 -18.794649 -14.045045 -14.045015 -9.948681 -9.948644 -9.917318 -9.895648 -9.895645 -0.972140 -0.971667 -0.813276 -0.793011 -0.677767 -0.656900 -0.640049 -0.518270 -0.474823 -0.447226 -0.440363 -0.412683 -0.410535 -0.383628 -0.376704 -0.363028 -0.351798 -0.342398 -0.331480 -0.327141 -0.320352 -0.317520 -0.230763 -0.229671 -0.216654 -0.212358 -0.052884 -0.024838 0.014442 0.028558 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0.02535 -0.02246 -0.01593 -0.00277 0.05941 -0.00420 -0.00930 0.04024 -0.06558 0.04292 -0.03864 0.02054 -0.06583 0.04783 0.01272 0.09173 0.27243 -0.25024 -0.13614 0.12274 -0.01703 -0.02804 -0.13546 -0.07546 -0.48692 0.56248 0.50798 -0.31856 -0.12611 0.27822 -0.36886 -0.43044 -0.15259 -0.23453 -0.13759 -0.14133 -0.20540 -0.40727 0.30681 0.16572 -0.03945 0.14011 -0.42755 -0.39276 -0.00584 0.00122 -0.00254 0.00365 0.00221 -0.00418 0.00081 -0.01759 -0.01709 0.00109 -0.00005 -0.00014 -0.00027 0.00011 0.00025 0.00043 0.00005 0.00071 0.00488 -0.00437 -0.01770 -0.02091 0.02099 -0.01297 -0.00334 0.05555 -0.06028 -0.04012 -0.05872 0.01871 -0.02973 -0.02970 -0.03501 -0.08590 0.07327 -0.01183 -0.00061 -0.00849 0.01720 0.01127 0.03524 0.02906 0.00510 0.00797 0.02045 0.05792 0.41590 0.53337 0.90178 -0.89836 0.27647 -0.02124 0.05891 -0.30574 -0.29212 -0.06360 0.04245 -0.13720 0.24929 -0.04753 -0.09196 0.11808 -0.08104 0.35343 -0.07278 -0.13582 -0.02172 -0.30954 -0.02822 -0.05858 0.02997 -0.01499 -0.08130 -0.01147 -0.16663 0.11171 0.11648 -0.13340 -0.13309 0.21601 -0.01871 -0.01159 0.16166 -0.07461 0.04786 0.06512 0.01082 -0.02391 0.47528 0.59231 1.12404 -1.27217 -0.78885 0.43715 0.04252 0.04770 -0.21990 -0.01702 -0.01282 -0.18433 -0.06227 0.14071 0.04461 -0.33780 0.23405 0.14732 0.10573 0.25349 -0.05003 0.07538 -0.02791 -0.01355 -0.01069 0.01306 -0.01795 0.00203 0.01302 -0.03829 -0.03413 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 99 100 101 102 103 104 105 106 107 108 109 110 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13253 0.85925 0.96396 0.93931 0.98927 1.18104 1.20315 0.28418 0.41265 0.47268 1.13253 0.85925 0.96396 0.93933 0.99083 1.17479 1.20783 0.28474 0.40864 0.47592 1.16029 0.82972 0.93361 0.81403 0.80431 1.05754 0.88158 0.07579 0.29022 0.23231 1.16029 0.82972 0.93360 0.81405 0.80574 1.06316 0.87453 0.07724 0.28935 0.23166 1.17424 0.81415 0.72636 0.70689 0.85233 0.95210 0.88801 0.09287 0.23132 0.15107 1.17450 0.81406 0.77725 0.33465 0.85190 0.84844 0.82207 -0.01255 0.06961 0.10979 1.17450 0.81406 0.77727 0.33449 0.85145 0.85362 0.81734 -0.01176 0.06393 0.11518 1.17417 0.81435 0.72554 0.70496 0.94579 0.88172 0.91318 0.21100 0.17969 0.19875 1.17417 0.81435 0.72556 0.70489 0.94578 0.87854 0.91623 0.21145 0.17605 0.20182 0.50592 0.25432 0.50594 0.25393 0.50269 0.24769 0.50827 0.25022 0.50306 0.24363 0.50271 0.24739 0.50831 0.25038 0.50301 0.24408 0.48610 0.14727 0.48611 0.14728 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 N C C C C C H H H H H H H H H H -0.438022 -0.437820 -0.079406 -0.079333 -0.589334 0.210289 0.209921 -0.749152 -0.748840 0.239761 0.240132 0.249625 0.241514 0.253312 0.249903 0.241311 0.252904 0.366623 0.366612 0.00000 1.70110208e-04 1.09783078e-03 5.81446988e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0004 0.0028 0.1478 0.1478 -48.4899 -50.8082 -54.8427 -4.4808 0.1140 -0.0959 2.8904 0.5721 -3.4624 -4.4808 0.1140 -0.0959 0.8237 0.5136 -8.6932 -0.1512 0.3360 1.3376 0.5425 -0.0554 0.0114 -7.1006 -1100.0657 -331.6758 -187.7098 -197.6580 3.6521 -11.5377 1.4721 -1.7744 1.6847 -240.4738 -292.0148 -88.3042 -1.6005 -0.1335 -1.6346 0 -455.8102666 2.168E-9 4.095E-6 2.1489064,0.4253078,-2.5742142,-3.3313394,0.0847793,-0.0712776 C01 [X(C5H10N2O2)] 0.0001701 0.0010978 0.0581447 @ -0.000005121 0.000002825 -0.000000528 0.000006145 -0.000001750 0.000003317 -0.000001061 -0.000008373 0.000004021 -0.000008357 0.000006364 -0.000002323 -0.000002284 0.000000890 0.000001640 0.000002309 0.000007340 -0.000003553 0.000010639 -0.000004747 -0.000001591 -0.000000246 -0.000007339 -0.000006922 -0.000000018 -0.000004410 0.000010272 -0.000000024 0.000002909 -0.000001613 0.000000966 0.000003179 0.000002830 -0.000001681 0.000002761 -0.000001227 0.000000504 -0.000000690 -0.000002465 0.000005954 -0.000000467 0.000002119 -0.000004976 0.000006485 -0.000005170 -0.000001091 0.000001010 0.000002082 0.000000398 -0.000003268 -0.000002029 -0.000001734 -0.000002154 0.000002592 -0.000000323 -0.000000564 -0.000001455 120.06569999999999 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.2,7.2/rA:19OON2N2CC3C3CCHHHHHHHHHH/rB:;s1;s2;;s3s5;s4s5;s6;s7;s5;s5;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000094762 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.06569999999999 0 1 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.2,7.2/rA:19OON2N2CC3C3CCHHHHHHHHHH/rB:;s1;s2;;s3s5;s4s5;s6;s7;s5;s5;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22234.inp" -scrdir="/scratch/" chk=000094762-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 000094762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 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| 0.000041 0.000013 0.022300 0.006949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.006752e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 444.7339857438 110 256 110 35 35 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 0 120.06569999999999 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.2,7.2/rA:19OON2N2CC3C3CCHHHHHHHHHH/rB:;s1;s2;;s3s5;s4s5;s6;s7;s5;s5;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.664845 0.000000 1.477930 5.638636 0.000000 5.640040 1.477943 4.539789 0.000000 3.710191 3.709963 2.397873 2.397988 0.000000 2.293635 4.621355 1.316915 3.432219 1.524061 0.000000 4.621306 2.293356 3.431099 1.316935 1.523831 2.527172 0.000000 2.702577 4.790705 2.512034 3.706061 2.625006 1.510059 3.219868 0.000000 4.788823 2.701363 3.703457 2.511744 2.625039 3.218772 1.510147 4.005925 0.000000 4.349038 3.907687 3.159098 2.441629 1.105725 2.160446 2.149438 2.856989 3.526862 0.000000 3.907388 4.348577 2.441360 3.158633 1.105683 2.149500 2.160266 3.526605 2.857982 1.796409 0.000000 2.805229 5.738360 2.907399 4.556069 3.293960 2.158748 4.156459 1.106594 5.046386 3.271670 4.096030 0.000000 3.781081 4.053591 3.388573 3.016255 2.680935 2.161677 2.916353 1.101630 3.911680 2.681757 3.748263 1.799243 0.000000 2.554271 5.157497 2.799478 4.314713 3.418996 2.163202 3.748555 1.104646 4.174387 3.852403 4.244537 1.768580 1.803934 0.000000 5.746683 2.786321 4.566103 2.899042 3.302909 4.163594 2.158835 5.048656 1.106486 4.103241 3.287802 6.060853 4.892276 5.274900 0.000000 4.060323 3.781811 3.017683 3.389479 2.679595 2.921695 2.161800 3.923327 1.101571 3.746899 2.674612 4.904272 4.131918 3.987995 1.800064 0.000000 5.136190 2.567675 4.295752 2.805333 3.412180 3.732796 2.163184 4.158834 1.104825 4.240078 3.847929 5.258775 3.960859 4.103442 1.768240 1.803500 0.000000 0.991630 7.380903 1.941341 6.383869 4.335687 3.070748 5.269139 3.679345 5.270960 5.033127 4.304404 3.752421 4.745928 3.508778 6.139420 4.397758 5.681396 0.000000 7.382647 0.991629 6.383721 1.941420 4.335819 5.270453 3.070618 5.274683 3.678219 4.305020 5.032433 6.130729 4.395320 5.704488 3.733304 4.746970 3.521873 8.150852 0.000000 C5H10N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.2,7.2/rA:19OON2N2CC3C3CCHHHHHHHHHH/rB:;s1;s2;;s3s5;s4s5;s6;s7;s5;s5;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 3.4750826 0.7688180 0.7169966 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= 14080 LenC2= 2652 LenP2D= 9531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.76D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -455.641955106832 -455.671918546992 -0.029963440160 -455.771481154387 -0.099562607395 -455.795820098850 -0.024338944463 -455.808976218739 -0.013156119889 -455.810167974920 -0.001191756181 -455.810241043289 -0.000073068369 -455.810242769607 -0.000001726318 -455.810267753006 -0.000024983399 -455.810267837827 -0.000000084821 -455.810267801253 0.000000036574 -455.810267863469 -0.000000062215 -455.810267865044 -0.000000001576 -455.810267865296 -0.000000000252 -455.810267865318 -0.000000000021 -455.810267865312 0.000000000006 -455.810267865 16 4.537201459226e+02 -1.956117715995e+03 6.018533164631e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19650746. IVT= 56612 IEndB= 56612 NGot= 4160749568 MDV= 4142054392 LenX= 4142054392 LenY= 4142041851 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= 6105 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= 4160749264 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19645435. 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= 6105 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= 4.37D-15 1.67D-09 XBig12= 1.84D+02 9.26D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.37D-15 1.67D-09 XBig12= 5.11D+01 1.70D+00. 57 vectors produced by pass 2 Test12= 4.37D-15 1.67D-09 XBig12= 1.72D-01 8.59D-02. 57 vectors produced by pass 3 Test12= 4.37D-15 1.67D-09 XBig12= 5.68D-05 1.20D-03. 31 vectors produced by pass 4 Test12= 4.37D-15 1.67D-09 XBig12= 4.57D-09 8.90D-06. 3 vectors produced by pass 5 Test12= 4.37D-15 1.67D-09 XBig12= 2.93D-13 7.13D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.718 15.161 72.231 0.000 0.018 57.706 194.511 47.211 129.975 -0.005 0.040 95.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT305.400S 2017-06-21T03:58:33.000+02:00 -18.79466 -18.79465 -14.04504 -14.04501 -9.94868 -9.94864 -9.91732 -9.89565 -9.89565 -0.97214 -0.97167 -0.81328 -0.79301 -0.67777 -0.65690 -0.64005 -0.51827 -0.47482 -0.44723 -0.44036 -0.41268 -0.41054 -0.38363 -0.37670 -0.36303 -0.35180 -0.34240 -0.33148 -0.32714 -0.32035 -0.31752 -0.23076 -0.22967 -0.21665 -0.21236 -0.05288 -0.02484 0.01444 0.02856 0.06920 0.07748 0.09985 0.11793 0.12712 0.13613 0.13885 0.15777 0.15916 0.16787 0.18457 0.18506 0.19930 0.22745 0.23642 0.25813 0.27185 0.28249 0.30819 0.31680 0.35653 0.36073 0.41082 0.41339 0.42394 0.45290 0.46396 0.47237 0.49085 0.50994 0.54215 0.55117 0.56284 0.56364 0.59485 0.60473 0.62677 0.62814 0.66686 0.67536 0.69604 0.77214 0.85394 0.86333 0.90017 0.91096 0.95227 1.00413 1.01014 1.04843 1.09833 1.10430 1.12829 1.13397 1.13932 1.19643 1.27168 1.28516 1.37447 1.40622 1.59195 1.59894 22.39893 22.53226 22.63191 22.63359 22.64010 31.47046 31.48142 41.43970 41.44102 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 N C C C C C H H H H H H H H H H -0.438024 -0.437816 -0.079403 -0.079334 -0.589336 0.210292 0.209916 -0.749166 -0.748838 0.239756 0.240138 0.249629 0.241518 0.253315 0.249903 0.241312 0.252904 0.366623 0.366610 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N C C C C C -0.071401 -0.071206 -0.079403 -0.079334 -0.109442 0.210292 0.209916 -0.004704 -0.004719 0.00000 2.96815696e-04 1.59920679e-04 -5.81596176e-02 1.10718238e+02 1.51611826e+01 7.22309841e+01 -2.31438482e-04 1.82663652e-02 5.77059567e+01 -6.6657 0.0003 0.0005 0.0007 6.3895 15.7650 35.1920 51.1895 66.6107 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 35.1824 51.0935 66.5450 68.4381 111.9268 253.0203 266.8454 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