Gaussian 09 GINC-KIMIK2032 CBGUSER 000013544 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 94.0483 0 1 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:5.2,6.1/rA:16OO1N2CCCCHHHHHHHHH/rB:;s1s2;s1;s4;s4;s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13122.inp" -scrdir="/scratch/" chk=000013544.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000013544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 0 2 0 0 0 0 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 (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 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 3 4 3 5 6 8 7 9 10 11 12 13 14 15 16 1.4216 1.4248 1.3362 1.5302 1.5229 1.0987 1.523 1.097 1.0961 1.0961 1.0951 1.0953 1.0944 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 1 1 1 1 5 5 6 4 4 4 7 7 9 4 4 4 11 11 12 5 5 5 14 14 15 1 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 4 2 5 6 8 6 8 8 7 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 108.6018 110.7991 109.1218 108.8452 109.4327 111.2222 108.4805 109.7165 112.2577 109.7737 109.9505 107.9734 109.2593 107.4919 111.1889 112.4662 110.7475 107.1667 108.2789 106.7705 111.5012 110.9383 110.0785 108.3895 107.778 108.0316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 4 4 4 9 9 9 10 10 10 1 1 1 1 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 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 5 6 8 7 9 10 7 9 10 7 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 -179.9988 178.454 -60.0016 59.894 -58.2794 61.8161 179.8694 -178.3708 -58.2752 59.7781 60.8741 -179.0304 -60.9771 -50.8516 69.3375 -171.2865 69.4035 -170.4074 -51.0315 -170.5711 -50.382 68.9939 62.6255 -58.2902 -177.8106 -58.5102 -179.4258 61.0537 -175.1301 63.9542 -55.5662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1786 LenP2D= 6655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.11D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00322 0.00400 0.00463 0.03443 0.03639 0.03682 0.04861 0.05142 0.05564 0.05610 0.05637 0.05734 0.07951 0.08680 0.12286 0.14636 0.15686 0.16007 0.16015 0.16031 0.16485 0.16824 0.17145 0.18676 0.21272 0.22215 0.28612 0.29787 0.30063 0.31803 0.33700 0.34027 0.34121 0.34193 0.34239 0.34282 0.34308 0.34381 0.34806 0.36966 0.74594 RFO step: Lambda=-4.43229854D-07. 1 2 3 0.00188988 0.00000326 0.00000000 0.00000271 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.89493 2.82779 2.32350 2.91442 2.90143 2.09675 2.91364 2.09248 2.09469 2.08688 2.08535 2.08898 2.08635 2.09086 2.08758 1.90446 1.93744 1.88167 1.87988 1.86099 1.98415 1.92019 1.93169 1.98175 1.89488 1.87589 1.92260 1.92068 1.86375 1.93141 1.93602 1.92024 1.89071 1.89182 1.89250 1.93564 1.94227 1.93483 1.88440 1.88359 1.88080 3.13856 2.13550 -1.99991 0.07406 -1.11964 1.02506 3.03502 3.08087 -1.05761 0.95235 0.90334 3.04804 -1.22519 -1.05185 1.04720 3.14116 1.03184 3.13090 -1.05834 -3.08000 -0.98094 1.11301 1.06318 -1.03491 -3.12789 -1.06620 3.11890 1.02592 -3.11657 1.06853 -1.02445 -0.00026 0.00012 0.00019 -0.00012 -0.00007 -0.00004 0.00007 0.00000 -0.00006 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00014 0.00005 0.00002 -0.00007 0.00004 0.00005 -0.00003 -0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00005 0.00003 0.00005 -0.00005 -0.00003 -0.00006 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00122 0.00096 0.00041 -0.00023 -0.00027 -0.00020 0.00002 0.00000 -0.00006 -0.00001 0.00005 0.00001 -0.00004 0.00000 0.00000 -0.00058 0.00024 -0.00052 -0.00008 -0.00015 0.00025 0.00020 0.00023 0.00000 0.00022 0.00009 -0.00018 -0.00008 -0.00004 -0.00010 0.00020 0.00031 -0.00011 -0.00003 -0.00028 -0.00001 0.00004 0.00004 -0.00002 -0.00001 -0.00004 -0.00204 0.00541 0.00536 0.00552 0.00081 0.00074 0.00085 0.00110 0.00103 0.00114 0.00045 0.00038 0.00049 0.00113 0.00105 0.00103 0.00058 0.00050 0.00048 0.00122 0.00114 0.00112 0.00110 0.00111 0.00111 0.00095 0.00096 0.00096 0.00115 0.00116 0.00116 -0.00074 0.00013 0.00005 -0.00034 -0.00009 0.00001 0.00023 0.00001 -0.00007 0.00002 0.00009 -0.00003 0.00001 -0.00005 -0.00002 0.00003 -0.00003 0.00031 -0.00038 0.00028 0.00010 -0.00011 -0.00018 -0.00015 0.00005 0.00005 -0.00005 0.00013 -0.00003 0.00039 -0.00003 0.00008 -0.00023 0.00000 -0.00023 0.00000 0.00005 0.00006 0.00001 -0.00008 -0.00004 0.00146 -0.00078 -0.00070 -0.00096 -0.00139 -0.00152 -0.00150 -0.00119 -0.00131 -0.00129 -0.00095 -0.00107 -0.00105 0.00000 -0.00005 -0.00030 0.00019 0.00014 -0.00011 -0.00001 -0.00006 -0.00031 -0.00015 -0.00019 -0.00022 -0.00007 -0.00012 -0.00014 -0.00009 -0.00014 -0.00016 -0.00196 0.00109 0.00046 -0.00056 -0.00036 -0.00018 0.00025 0.00000 -0.00014 0.00001 0.00014 -0.00001 -0.00003 -0.00005 -0.00001 -0.00054 0.00021 -0.00021 -0.00046 0.00013 0.00036 0.00009 0.00006 -0.00015 0.00027 0.00014 -0.00022 0.00005 -0.00006 0.00029 0.00017 0.00039 -0.00034 -0.00003 -0.00051 0.00000 0.00009 0.00010 -0.00002 -0.00010 -0.00008 -0.00058 0.00462 0.00466 0.00456 -0.00059 -0.00078 -0.00065 -0.00009 -0.00028 -0.00015 -0.00050 -0.00069 -0.00056 0.00113 0.00100 0.00073 0.00077 0.00064 0.00037 0.00120 0.00108 0.00081 0.00095 0.00091 0.00089 0.00088 0.00084 0.00082 0.00106 0.00102 0.00100 2.89297 2.82888 2.32397 2.91385 2.90108 2.09657 2.91389 2.09248 2.09455 2.08689 2.08549 2.08896 2.08632 2.09081 2.08756 1.90392 1.93765 1.88146 1.87943 1.86112 1.98451 1.92028 1.93175 1.98160 1.89514 1.87603 1.92238 1.92073 1.86368 1.93170 1.93619 1.92062 1.89037 1.89179 1.89199 1.93564 1.94236 1.93493 1.88438 1.88350 1.88071 3.13798 2.14013 -1.99525 0.07862 -1.12023 1.02428 3.03437 3.08078 -1.05789 0.95219 0.90284 3.04734 -1.22575 -1.05073 1.04821 -3.14130 1.03261 3.13154 -1.05796 -3.07879 -0.97986 1.11382 1.06413 -1.03399 -3.12700 -1.06532 3.11974 1.02674 -3.11551 1.06955 -1.02345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000054 0.007539 0.001890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.591967e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 3 4 3 5 6 8 7 9 10 11 12 13 14 15 16 1.5319 1.4964 1.2295 1.5422 1.5354 1.1096 1.5418 1.1073 1.1085 1.1043 1.1035 1.1054 1.1041 1.1064 1.1047 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 1 5 5 6 4 4 4 7 7 9 4 4 4 11 11 12 5 5 5 14 14 15 1 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 4 2 5 6 8 6 8 8 7 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 109.1178 111.0072 107.8117 107.7095 106.6266 113.6837 110.0188 110.6777 113.5461 108.5686 107.4807 110.1568 110.0468 106.7849 110.6619 110.9258 110.0215 108.3297 108.3934 108.4321 110.9041 111.2841 110.8574 107.9683 107.922 107.7617 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 3 3 3 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 4 4 4 9 9 9 10 10 1 1 1 1 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 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 5 6 8 7 9 10 7 9 10 7 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 179.8263 122.3554 -114.5862 4.2434 -64.1505 58.7319 173.894 176.521 -60.5967 54.5655 51.7573 174.6397 -70.1982 -60.2668 60.0004 -180.0249 59.1199 179.3871 -60.6382 -176.4709 -56.2036 63.771 60.9155 -59.2958 -179.2148 -61.0888 178.6999 58.7808 -178.5665 61.2222 -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 94.0483 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:5.2,6.1/rA:16OO1N2CCCCHHHHHHHHH/rB:;s1s2;s1;s4;s4;s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.270599 0.000000 1.421629 1.336229 0.000000 1.424803 3.504691 2.311567 0.000000 2.408313 4.678528 3.669115 1.530201 0.000000 2.398096 3.968361 2.751096 1.522852 2.519453 0.000000 2.903149 4.979991 4.202625 2.535088 1.523041 3.881901 0.000000 2.068537 3.792830 2.554050 1.098701 2.148140 2.157581 2.769773 0.000000 2.678243 4.852250 3.996105 2.163528 1.097045 2.748619 2.134086 3.059995 0.000000 3.356944 5.596699 4.468602 2.165068 1.096094 2.762890 2.149966 2.485808 1.768553 0.000000 2.604506 4.019701 3.037603 2.174168 2.858115 1.096055 4.242622 3.072816 2.647921 3.239853 0.000000 2.765288 3.729536 2.526224 2.189259 3.483056 1.095090 4.711274 2.470688 3.795604 3.727790 1.763261 0.000000 3.349636 5.041144 3.785296 2.168092 2.705791 1.095330 4.153584 2.562190 2.989958 2.495614 1.775998 1.758172 0.000000 2.622342 4.423836 3.916418 2.825791 2.176967 4.219149 1.094393 3.181790 2.476975 3.071085 4.427494 4.965863 4.725408 0.000000 3.258028 5.164742 4.333206 2.783496 2.170108 4.204838 1.094609 2.567598 3.056531 2.523080 4.792409 4.878383 4.419046 1.775303 0.000000 3.909736 5.997027 5.256103 3.480730 2.159350 4.674300 1.094699 3.753977 2.472521 2.456435 4.939411 5.596874 4.786868 1.768516 1.771543 0.000000 4.2137332 1.6235849 1.2386124 -9.89653 -9.88609 -1.07476 -0.96498 -0.74965 -0.67740 -0.64420 -0.57462 -0.53426 -0.47795 -0.44589 -0.43018 -0.40357 -0.38982 -0.38483 -0.35902 -0.34401 -0.32582 -0.31731 -0.30962 -0.29952 -0.27234 -0.22654 -0.14865 0.02649 0.08353 0.09063 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0.00263 0.00645 0.08702 0.04892 0.00499 -0.08340 -0.02632 -0.09382 0.11472 0.08073 -0.01703 0.00003 -0.02123 -0.15553 0.13800 -0.10468 -0.60601 -0.11111 -0.06692 0.34800 0.18097 0.87103 -1.07061 -0.23160 1.61884 0.02351 -0.47147 0.08052 0.41346 -0.16834 0.02668 -0.71294 -0.14858 -0.34678 -0.01365 0.97745 0.42273 -0.27734 -1.06456 0.21181 -0.32008 -0.77391 0.75423 -0.20437 -0.27455 -0.48809 -0.25462 -0.04586 -0.12907 0.80041 -0.73784 -1.04295 -0.55241 -0.10446 -0.04200 -1.12997 -1.32440 1.24826 -0.18591 -0.98231 -1.00749 -0.65029 -0.00335 -0.16176 0.30399 -0.09245 -0.05822 -0.02550 0.11266 0.00296 -0.00741 0.02336 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13258 0.85897 0.97440 0.91399 0.96229 1.20025 1.19942 0.13562 0.38892 0.40199 1.13290 0.85874 1.00538 0.93464 1.08754 1.06333 1.08034 0.32516 0.34306 0.38003 1.16090 0.82923 1.00523 0.86923 0.77890 0.91986 0.85761 0.02911 0.18215 0.21901 1.17438 0.81407 0.75336 0.50157 0.81302 0.83316 0.93315 0.02046 0.01072 0.13993 1.17425 0.81423 0.72752 0.60238 0.86742 0.89143 0.92498 0.12131 0.08640 0.18587 1.17419 0.81431 0.72763 0.68521 0.93851 0.86881 0.93072 0.22314 0.13518 0.22167 1.17420 0.81436 0.72521 0.67788 0.93085 0.87560 0.92331 0.22380 0.13318 0.21250 0.51910 0.25426 0.51547 0.26765 0.51561 0.27287 0.51053 0.25728 0.51199 0.23584 0.51236 0.27087 0.51245 0.24292 0.51512 0.27729 0.51485 0.26288 3.4988 1.7586 0.6108 3.9632 -48.1513 -42.5950 -41.9443 -1.7748 -0.1353 -0.8418 -3.9211 1.6353 2.2859 -1.7748 -0.1353 -0.8418 5.3487 -2.2674 -0.3628 -4.9839 4.8156 -0.3750 -6.3137 -1.4153 0.4543 2.6948 -837.0102 -357.0688 -74.6796 0.1257 -2.8537 19.2342 5.6866 1.6470 -0.2491 -192.9502 -143.7618 -72.6780 0.9270 -1.1960 5.1005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:5.2,6.1/rA:16OO1N2CCCCHHHHHHHHH/rB:;s1s2;s1;s4;s4;s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.282339 0.000000 1.531932 1.229545 0.000000 1.496402 3.553537 2.467306 0.000000 2.455524 4.516412 3.553330 1.542242 0.000000 2.448339 4.449835 3.474629 1.535373 2.576471 0.000000 3.019036 4.488870 3.660782 2.579848 1.541832 3.955066 0.000000 2.102494 3.571139 2.349072 1.109553 2.186597 2.188968 2.775245 0.000000 2.667158 4.807833 4.033648 2.166151 1.107291 2.817386 2.186310 3.088971 0.000000 3.403760 5.481400 4.422287 2.152726 1.108464 2.753336 2.185780 2.557943 1.778673 0.000000 2.702619 4.786583 4.001089 2.184827 2.835324 1.104327 4.289299 3.107125 2.626249 3.097061 0.000000 2.704057 4.251084 3.362958 2.187558 3.530713 1.103522 4.762371 2.517562 3.818011 3.771821 1.789913 0.000000 3.418219 5.419190 4.350146 2.177512 2.837745 1.105439 4.250862 2.553294 3.196567 2.559463 1.792188 1.791970 0.000000 2.707510 3.786946 3.208721 2.856053 2.193382 4.301259 1.104050 3.118528 2.545119 3.107726 4.541046 4.978738 4.833553 0.000000 3.441378 4.615303 3.687842 2.850377 2.199982 4.264589 1.106433 2.593855 3.113180 2.551837 4.835567 4.947618 4.441656 1.787960 0.000000 4.007733 5.490477 4.736108 3.534436 2.193279 4.763656 1.104698 3.797431 2.530014 2.528387 4.968017 5.671699 4.934391 1.786031 1.786137 0.000000 3.3481456 1.7629089 1.2446548 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= 87 87 87 87 87 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1784 LenP2D= 6635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.39D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -362.207541218563 -362.248981968839 -0.041440750276 -361.875503097742 0.373478871096 -362.062652213997 -0.187149116255 -362.461708830538 -0.399056616542 -362.472580437825 -0.010871607287 -362.473464642532 -0.000884204707 -362.473535551977 -0.000070909445 -362.473540896113 -0.000005344136 -362.473531809851 0.000009086262 -362.473531795509 0.000000014342 -362.473531837986 -0.000000042478 -362.473531857054 -0.000000019068 -362.473531866356 -0.000000009302 -362.473531872606 -0.000000006250 -362.473531872620 -0.000000000014 -362.473531872624 -0.000000000004 -362.473531873 17 3.610631743490e+02 -1.471866904939e+03 4.363744831118e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623702. IVT= 42870 IEndB= 42870 NGot= 939524096 MDV= 931811741 LenX= 931811741 LenY= 931803556 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37652649e+00 6.91868063e-01 2.40292046e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.011887994 -0.033461468 -0.020983173 0.058481943 0.045909640 0.026290550 -0.078495706 -0.046201931 -0.018718722 0.031626192 0.034412694 0.010870125 -0.004704213 -0.009978625 -0.004660941 -0.000877252 0.012891335 0.001778709 0.003981278 -0.004715532 0.000354779 -0.001646580 -0.002222954 0.006435217 -0.000967650 0.004539106 -0.006486232 0.000604182 0.006718438 0.003205021 0.001199138 -0.001067325 -0.006133694 -0.005002403 -0.000344745 0.002937078 0.005702694 0.002657505 0.000577935 -0.004407953 -0.003577742 -0.001497835 0.000255773 -0.002633905 0.007303908 0.006138552 -0.002924490 -0.001272728 0.078495706 0.020231103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -362.492143727194 -362.492324291602 -0.000180564408 -362.492321198960 0.000003092642 -362.492314671619 0.000006527341 -362.492333639174 -0.000018967555 -362.492336875010 -0.000003235835 -362.492397784395 -0.000060909385 -362.492397820346 -0.000000035951 -362.492397785448 0.000000034899 -362.492397822084 -0.000000036636 -362.492397826486 -0.000000004402 -362.492397826501 -0.000000000015 -362.492397826525 -0.000000000024 -362.492397826528 -0.000000000003 -362.492397827 14 3.608529261682e+02 -1.463024461511e+03 4.321846628094e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623702. IVT= 42870 IEndB= 42870 NGot= 939524096 MDV= 931811741 LenX= 931811741 LenY= 931803556 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.843370 -18.812576 -14.158751 -9.963447 -9.906153 -9.897938 -9.888520 -1.112338 -0.941280 -0.728670 -0.668475 -0.607857 -0.573398 -0.525781 -0.476682 -0.435730 -0.415678 -0.400290 -0.394450 -0.384035 -0.368613 -0.342274 -0.320934 -0.314595 -0.307978 -0.297865 -0.259368 -0.231903 -0.138426 -0.008027 0.071720 0.087244 0.096551 0.117731 0.125111 0.141690 0.159391 0.164643 0.177404 0.183424 0.192411 0.202947 0.213292 0.218460 0.246848 0.258563 0.281435 0.293587 0.323350 0.336454 0.349701 0.385464 0.404670 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0.00030 -0.00023 0.00016 0.00035 0.00371 -0.00329 -0.00609 0.00342 -0.00911 0.00595 0.02474 0.02374 -0.01741 0.00295 -0.02605 0.02931 0.04204 0.06289 -0.04493 -0.06845 0.11897 0.00065 0.00317 -0.15379 -0.00658 -0.01195 0.00747 -0.00068 -0.00215 0.61593 -0.48159 0.08229 -0.48590 0.87078 -0.68587 -0.66473 -0.15147 0.36207 -0.50382 -1.80095 -0.07532 0.02399 -0.18002 0.30887 0.07741 0.06148 0.17385 0.13619 0.07195 -0.79819 0.02525 -0.25925 -0.33659 0.57554 -0.10790 0.53947 -0.24308 -0.14777 -0.16488 0.07119 -0.35648 -0.11022 -0.20280 0.97191 -1.01115 -0.20149 -0.24589 -1.27274 0.27556 -0.34845 -0.97428 -0.66458 1.53672 0.64839 0.22598 0.03373 -0.21157 -0.08230 -0.11480 -0.05713 -0.11380 -0.04172 0.09070 -0.01474 -0.00527 -0.02360 0.00001 0.00001 -0.00002 -0.00015 -0.00021 -0.00016 -0.00035 0.00032 0.00108 0.03593 -0.07387 0.02839 0.10208 0.03334 0.00962 0.03539 0.00545 0.07189 -0.10875 0.03637 0.06527 0.15582 -0.02435 -0.11061 0.13378 0.04626 0.04823 0.00615 -0.00742 0.00328 0.02176 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0.07406 -0.29704 -0.09523 -0.18496 0.61644 -1.33560 0.11035 -0.19758 -0.22731 -0.30256 -0.03139 1.56300 -1.25763 -1.22626 -0.08241 1.17489 -0.07227 -0.03157 0.15440 0.29780 -0.10106 -0.06096 -0.03122 0.09680 -0.00365 0.01678 0.02154 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13274 0.85890 0.97972 0.94025 1.04296 1.13619 1.11654 0.28119 0.37938 0.37550 1.13275 0.85882 1.00174 0.90138 1.01512 0.99461 1.28896 0.24939 0.29607 0.39378 1.16091 0.82923 1.01039 0.86480 0.81475 0.77442 0.97432 0.08519 0.16027 0.19572 1.17450 0.81407 0.75242 0.53373 0.78020 0.84570 0.90444 0.03002 0.00578 0.12965 1.17430 0.81427 0.72755 0.60648 0.86530 0.87593 0.91918 0.10771 0.07971 0.18490 1.17424 0.81433 0.72693 0.69184 0.92829 0.85978 0.92846 0.22286 0.12094 0.22086 1.17424 0.81438 0.72433 0.68739 0.92547 0.86684 0.91480 0.23305 0.13441 0.21171 0.51341 0.27873 0.51115 0.27369 0.51117 0.29343 0.50798 0.26414 0.50912 0.25986 0.50774 0.28228 0.50909 0.25822 0.51016 0.28205 0.51046 0.27035 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C H H H H H H H H H -0.243369 -0.132610 0.130017 0.029483 -0.355318 -0.688536 -0.686631 0.207862 0.215161 0.195403 0.227873 0.231022 0.209983 0.232686 0.207784 0.219190 0.00000 9.99609036e-01 6.41603184e-01 3.15080246e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5408 1.6308 0.8009 3.1235 -44.8256 -41.8999 -43.4420 -2.1403 -0.6298 0.1061 -1.4364 1.4892 -0.0528 -2.1403 -0.6298 0.1061 -14.6932 6.4701 -2.3379 -5.1186 9.2064 -0.0431 -6.3297 2.5581 -0.5162 0.5705 -692.9473 -460.2574 -89.4194 -52.6122 11.6716 -30.3597 19.1165 14.9508 13.1846 -195.8755 -129.8940 -91.0674 8.9545 4.7960 -9.8489 0 -362.4923978 4.322E-9 9.55E-5 -1.0679397,1.1072186,-0.0392789,-1.5912691,-0.4682424,0.0789193 C01 [X(C4H9N1O2)] 0.999609 0.6416032 0.3150802 @ -0.000256137 -0.000115409 0.000023125 -0.000152517 -0.000093886 -0.000066259 0.000321350 0.000227432 -0.000096398 0.000161464 -0.000028722 0.000114424 -0.000073405 0.000192782 0.000075833 0.000086038 -0.000198236 -0.000004876 -0.000011476 -0.000038191 0.000036447 0.000037822 0.000029857 -0.000027125 0.000014142 -0.000029423 -0.000003392 -0.000031215 -0.000036666 -0.000043246 -0.000026057 0.000041941 0.000008553 -0.000023791 0.000055544 0.000010353 -0.000041433 0.000032498 0.000010262 0.000010496 -0.000005726 -0.000009513 0.000005324 -0.000010252 -0.000028320 -0.000020607 -0.000023545 0.000000133 94.0483 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:5.2,6.1/rA:16OO1N2CCCCHHHHHHHHH/rB:;s1s2;s1;s4;s4;s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000013544 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 94.0483 0 1 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:5.2,6.1/rA:16OO1N2CCCCHHHHHHHHH/rB:;s1s2;s1;s4;s4;s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13708.inp" -scrdir="/scratch/" chk=000013544-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000013544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 0 2 0 0 0 0 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 (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| 0.000347 0.000103 0.011525 0.004424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.498851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 307.4944911051 88 204 88 28 28 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:5.2,6.1/rA:16OO1N2CCCCHHHHHHHHH/rB:;s1s2;s1;s4;s4;s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.282339 0.000000 1.531932 1.229545 0.000000 1.496402 3.553537 2.467306 0.000000 2.455523 4.516412 3.553330 1.542242 0.000000 2.448338 4.449834 3.474629 1.535372 2.576470 0.000000 3.019036 4.488869 3.660781 2.579848 1.541833 3.955065 0.000000 2.102494 3.571138 2.349072 1.109553 2.186597 2.188968 2.775245 0.000000 2.667157 4.807833 4.033648 2.166151 1.107291 2.817386 2.186311 3.088972 0.000000 3.403760 5.481400 4.422286 2.152725 1.108464 2.753335 2.185780 2.557943 1.778673 0.000000 2.702619 4.786582 4.001088 2.184826 2.835323 1.104327 4.289298 3.107126 2.626248 3.097060 0.000000 2.704058 4.251084 3.362958 2.187558 3.530712 1.103522 4.762370 2.517562 3.818010 3.771820 1.789913 0.000000 3.418219 5.419190 4.350146 2.177511 2.837744 1.105440 4.250862 2.553294 3.196566 2.559462 1.792188 1.791970 0.000000 2.707510 3.786946 3.208721 2.856053 2.193382 4.301258 1.104050 3.118528 2.545120 3.107727 4.541046 4.978738 4.833553 0.000000 3.441377 4.615302 3.687841 2.850377 2.199983 4.264588 1.106433 2.593855 3.113181 2.551838 4.835567 4.947618 4.441656 1.787959 0.000000 4.007732 5.490477 4.736107 3.534436 2.193279 4.763655 1.104698 3.797431 2.530015 2.528387 4.968016 5.671698 4.934390 1.786031 1.786136 0.000000 C4H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:5.2,6.1/rA:16OO1N2CCCCHHHHHHHHH/rB:;s1s2;s1;s4;s4;s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 3.3481465 1.7629091 1.2446551 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= 1830 NPrTT= 9219 LenC2= 1784 LenP2D= 6635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.39D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -362.255495516478 -362.289153239952 -0.033657723473 -361.948177365549 0.340975874403 -361.945691210876 0.002486154673 -362.482280441162 -0.536589230287 -362.482748632817 -0.000468191655 -362.492055827548 -0.009307194731 -362.492335364534 -0.000279536986 -362.492342841210 -0.000007476676 -362.492343476333 -0.000000635123 -362.492388535186 -0.000045058853 -362.492388446748 0.000000088438 -362.492388539911 -0.000000093163 -362.492388566466 -0.000000026556 -362.492388569689 -0.000000003223 -362.492388571053 -0.000000001364 -362.492388571071 -0.000000000018 -362.492388571074 -0.000000000002 -362.492388571 18 3.608529528272e+02 -1.463024556024e+03 4.321847235204e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623850. IVT= 43018 IEndB= 43018 NGot= 939524096 MDV= 931811593 LenX= 931811593 LenY= 931803408 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= 3916 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8616399. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.29D-15 1.96D-09 XBig12= 1.97D+02 1.07D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.29D-15 1.96D-09 XBig12= 3.33D+02 4.02D+00. 48 vectors produced by pass 2 Test12= 3.29D-15 1.96D-09 XBig12= 7.40D-01 2.24D-01. 48 vectors produced by pass 3 Test12= 3.29D-15 1.96D-09 XBig12= 5.59D-04 5.68D-03. 23 vectors produced by pass 4 Test12= 3.29D-15 1.96D-09 XBig12= 3.62D-08 3.24D-05. 3 vectors produced by pass 5 Test12= 3.29D-15 1.96D-09 XBig12= 1.85D-12 2.19D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 218 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.619 7.654 57.126 -1.122 -0.258 47.566 174.467 30.642 81.518 -10.402 -3.578 87.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT244.300S 2017-04-20T20:23:24.000+02:00 -18.84337 -18.81257 -14.15875 -9.96345 -9.90615 -9.89794 -9.88852 -1.11234 -0.94128 -0.72867 -0.66847 -0.60786 -0.57340 -0.52578 -0.47668 -0.43573 -0.41568 -0.40029 -0.39445 -0.38404 -0.36861 -0.34227 -0.32093 -0.31459 -0.30798 -0.29786 -0.25937 -0.23190 -0.13842 -0.00803 0.07172 0.08724 0.09655 0.11773 0.12511 0.14169 0.15940 0.16464 0.17741 0.18343 0.19242 0.20295 0.21329 0.21846 0.24685 0.25857 0.28144 0.29359 0.32335 0.33644 0.34970 0.38546 0.40467 0.42837 0.43983 0.46556 0.48695 0.51627 0.52062 0.59327 0.64155 0.66784 0.71043 0.79010 0.80234 0.84355 0.91636 0.94707 0.98649 1.01220 1.03077 1.05682 1.08452 1.09578 1.10550 1.13572 1.19196 1.24058 1.34228 1.54522 1.64944 22.45294 22.58792 22.62311 22.64493 31.19423 41.41877 41.46701 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C H H H H H H H H H -0.243384 -0.132619 0.130051 0.029352 -0.355229 -0.688493 -0.686588 0.207897 0.215152 0.195394 0.227873 0.231005 0.209975 0.232668 0.207775 0.219171 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O N C C C C -0.243384 -0.132619 0.130051 0.237249 0.055316 -0.019640 -0.026974 0.00000 1.12698073e+00 2.83159156e-01 3.99787879e-01 8.16190299e+01 7.65401599e+00 5.71260989e+01 -1.12205677e+00 -2.57518116e-01 4.75664014e+01 -12.6554 -8.1801 -0.0003 0.0008 0.0008 11.4975 33.7515 82.0911 167.8352 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 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 33.5457 82.0777 167.8324 186.6356 212.4574 218.0076 256.5964 335.5012 417.7317 473.7339 529.2189 737.8868 771.1216 841.7139 876.4485 966.3449 990.6341 1036.9824 1110.6706 1127.8901 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