Gaussian 09 GINC-KIMIK2072 CBGUSER 000145596 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:14,10,12,11,13,15,7,8,5,6,9,4,3,1,2/E:(2,3,4,5)(7,8)(9,10)(14,15)/CRV:6.2,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCCCC2HHHHHHHHHHHHHH/rB:;s1s2;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s4s9;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17050.inp" -scrdir="/scratch/" chk=000145596.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000145596 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 10 10 11 11 12 12 13 13 14 14 3 3 9 15 9 10 11 16 9 12 13 17 10 12 14 18 11 13 14 19 15 20 21 22 23 24 25 26 27 28 29 1.215 1.215 1.5566 1.1539 1.5646 1.542 1.541 1.1156 1.5647 1.542 1.541 1.1157 1.5445 1.5445 1.5438 1.1132 1.543 1.543 1.5441 1.1133 1.4673 1.1062 1.1052 1.1058 1.1065 1.1052 1.1062 1.1065 1.1058 1.1043 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 2 9 9 9 10 10 11 9 9 9 12 12 13 10 10 10 12 12 14 11 11 11 13 13 14 3 3 3 5 5 6 5 5 5 7 7 20 5 5 5 8 8 22 6 6 6 7 7 24 6 6 6 8 8 26 7 7 7 8 8 28 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 2 9 9 10 11 16 11 16 16 12 13 17 13 17 17 12 14 18 14 18 18 13 14 19 14 19 19 5 6 15 6 15 15 7 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 8 28 29 28 29 29 125.7611 117.1126 117.1257 108.3258 109.591 109.0767 109.5407 110.4692 109.8121 108.3271 109.5881 109.0741 109.5431 110.4678 109.8152 109.5758 109.4203 109.3818 109.419 109.3822 109.6484 109.549 109.3696 109.4487 109.3702 109.4477 109.6422 110.0722 110.0503 105.2753 109.3957 110.9921 110.9955 109.9205 109.5135 111.0739 110.1488 110.5476 105.553 110.0532 110.9523 109.4789 110.9167 110.1511 105.1826 109.92 111.0728 109.5145 110.548 110.1493 105.5529 110.0529 109.4781 110.9578 110.1494 110.9143 105.1823 109.4864 110.329 110.329 110.3187 110.318 106.0174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 4 4 15 15 9 9 21 21 -1 -2 179.0054 estimate D2E/DX2|estimate D2E/DX2 180.5845 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 1 1 1 2 2 2 10 10 10 11 11 11 16 16 16 9 9 9 11 11 11 16 16 16 9 9 9 10 10 10 16 16 16 12 12 12 13 13 13 17 17 17 9 9 9 13 13 13 17 17 17 9 9 9 12 12 12 17 17 17 12 12 12 14 14 14 18 18 18 10 10 10 14 14 14 18 18 18 10 10 10 12 12 12 18 18 18 13 13 13 14 14 14 19 19 19 11 11 11 14 14 14 19 19 19 11 11 11 13 13 13 19 19 19 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 6 15 5 6 15 3 6 15 3 6 15 3 6 15 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 3 5 15 3 5 15 3 5 15 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 5 20 21 5 20 21 5 20 21 6 24 25 6 24 25 6 24 25 8 28 29 8 28 29 8 28 29 5 22 23 5 22 23 5 22 23 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 -150.5858 -29.9397 89.7335 29.6819 150.328 -89.9987 -178.0115 60.9494 -61.8668 62.5244 -58.5148 178.669 -57.7241 -178.7632 58.4205 -60.404 178.4557 62.2613 59.0919 -62.0485 -178.2429 -179.819 59.0406 -57.1538 59.5572 -63.5858 -179.2376 -59.1579 177.6991 62.0472 179.3564 56.2134 -59.4384 177.9981 -60.9494 61.8647 -62.5357 58.5167 -178.6691 57.7132 178.7656 -58.4202 60.4023 -62.2623 -178.4565 -59.0922 178.2433 62.0491 179.8141 57.1496 -59.0446 -59.5618 179.2359 63.5818 59.1546 -62.0477 -177.7018 -179.3579 59.4398 -56.2143 60.2992 -178.9425 -62.6762 -59.6696 61.0887 177.355 -179.8007 -59.0424 57.224 -60.2981 62.6757 178.9424 59.6715 -177.3546 -61.0879 179.802 -57.2242 59.0425 60.0311 -178.3744 -61.5625 -60.0338 61.5607 178.3725 179.9988 -58.4067 58.4052 -60.1843 62.9795 179.0136 59.6774 -177.1588 -61.1247 179.8107 -57.0255 59.0086 60.1879 -179.0123 -62.9812 -59.6734 61.1263 177.1575 -179.8065 -59.0067 57.0245 -59.9856 178.4137 61.6146 59.9858 -61.6148 -178.414 179.9996 58.399 -58.4002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6760 LenP2D= 23988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.14D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00912 0.00923 0.00970 0.01056 0.01069 0.02034 0.02683 0.02696 0.03773 0.03955 0.03972 0.04275 0.04491 0.04515 0.04551 0.04613 0.04653 0.04701 0.04829 0.04902 0.04973 0.05169 0.05423 0.06013 0.06044 0.06237 0.06273 0.06794 0.07085 0.07355 0.07432 0.07738 0.07762 0.07784 0.07840 0.07903 0.07913 0.08043 0.08399 0.08621 0.09087 0.09141 0.09167 0.09518 0.11882 0.14912 0.16300 0.19622 0.24433 0.24754 0.24903 0.25018 0.25433 0.25506 0.25541 0.25651 0.26127 0.26487 0.27678 0.27789 0.29010 0.29448 0.31988 0.32009 0.32210 0.32257 0.32964 0.32978 0.32999 0.33010 0.33046 0.33083 0.33121 0.33193 0.33214 0.33215 0.36395 0.71768 0.97653 1.21761 RFO step: Lambda=-7.26386477D-08. 1 2 0.00009219 0.00000002 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.41925 2.41924 3.03697 2.25406 2.95327 2.94373 2.93518 2.08525 2.95327 2.94373 2.93518 2.08524 2.93426 2.93427 2.93456 2.09148 2.93226 2.93230 2.93583 2.09148 2.78855 2.09153 2.09185 2.08978 2.09177 2.09185 2.09152 2.09177 2.08979 2.09401 2.09401 2.18726 2.04787 2.04786 1.87844 1.91782 1.90100 1.90890 1.92943 1.92760 1.87846 1.91779 1.90103 1.90885 1.92947 1.92760 1.90761 1.91209 1.90693 1.91211 1.90692 1.91810 1.90444 1.91264 1.90868 1.91262 1.90867 1.91670 1.91421 1.91425 1.80362 1.92396 1.95208 1.95205 1.91953 1.88926 1.93174 1.92514 1.92904 1.86816 1.92219 1.93469 1.88653 1.93345 1.92274 1.86285 1.91954 1.93176 1.88922 1.92906 1.92512 1.86816 1.92224 1.88654 1.93470 1.92270 1.93344 1.86283 1.91064 1.92028 1.92030 1.92163 1.92167 1.86903 3.13040 3.14811 -2.63850 -0.52322 1.56073 0.52343 2.63871 -1.56053 -3.09687 1.07689 -1.10653 1.10914 -1.00028 3.09948 -1.00453 -3.11395 0.98581 -1.05484 3.12397 1.08169 1.02803 -1.07635 -3.11862 -3.12906 1.04975 -0.99252 1.03067 -1.11525 3.13202 -1.02771 3.10955 1.07364 3.12828 0.98236 -1.05356 3.09692 -1.07686 1.10658 -1.10916 1.00024 -3.09950 1.00451 3.11391 -0.98584 1.05478 -1.08180 -3.12407 -1.02804 3.11857 1.07630 3.12906 0.99249 -1.04979 -1.03063 -3.13196 1.11533 1.02773 -1.07360 -3.10950 -3.12825 1.05361 -0.98230 1.05389 3.13648 -1.08424 -1.04135 1.04124 3.10371 3.13967 -1.06092 1.00155 -1.05385 1.08431 -3.13639 1.04138 -3.10364 -1.04116 -3.13965 -1.00148 1.06100 1.04625 -3.12297 -1.06776 -1.04623 1.06772 3.12293 -3.14158 -1.02762 1.02759 -1.05408 1.09257 -3.13347 1.04018 -3.09635 -1.03921 -3.14114 -0.99449 1.06265 1.05408 3.13349 -1.09261 -1.04019 1.03922 3.09630 3.14115 -1.06263 0.99446 -1.04465 3.12539 1.06853 1.04460 -1.06853 -3.12540 3.14155 1.02842 -1.02845 -0.00010 -0.00010 0.00013 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00001 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 -0.00001 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 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00004 -0.00009 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00015 0.00009 0.00004 -0.00001 -0.00002 0.00004 -0.00015 0.00010 0.00005 -0.00002 -0.00003 0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00010 -0.00009 -0.00022 0.00011 0.00013 0.00015 0.00002 -0.00007 -0.00003 0.00004 0.00001 0.00005 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00008 0.00000 0.00004 0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00030 -0.00011 0.00007 0.00009 0.00010 0.00009 0.00011 0.00012 0.00009 0.00020 -0.00017 0.00014 0.00025 -0.00013 0.00000 0.00011 -0.00026 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00013 -0.00011 -0.00012 0.00000 0.00003 0.00002 0.00001 0.00003 0.00002 -0.00008 -0.00020 0.00016 -0.00014 -0.00025 0.00011 0.00001 -0.00011 0.00025 0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00014 0.00013 0.00011 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00000 -0.00006 0.00002 0.00003 -0.00002 0.00006 0.00002 -0.00004 0.00004 0.00000 -0.00002 0.00006 -0.00004 -0.00006 0.00002 -0.00002 -0.00004 0.00004 -0.00002 -0.00003 -0.00002 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 2.41914 2.41913 3.03764 2.25403 2.95312 2.94380 2.93517 2.08522 2.95309 2.94382 2.93517 2.08522 2.93423 2.93424 2.93459 2.09145 2.93225 2.93228 2.93583 2.09145 2.78846 2.09154 2.09186 2.08979 2.09179 2.09186 2.09153 2.09179 2.08979 2.09403 2.09403 2.18728 2.04786 2.04785 1.87829 1.91791 1.90104 1.90889 1.92941 1.92765 1.87831 1.91789 1.90108 1.90883 1.92944 1.92764 1.90758 1.91208 1.90696 1.91210 1.90694 1.91811 1.90443 1.91263 1.90869 1.91262 1.90867 1.91671 1.91411 1.91416 1.80339 1.92407 1.95220 1.95220 1.91955 1.88918 1.93170 1.92518 1.92905 1.86820 1.92220 1.93468 1.88655 1.93342 1.92274 1.86286 1.91956 1.93172 1.88914 1.92907 1.92516 1.86821 1.92225 1.88655 1.93469 1.92269 1.93342 1.86285 1.91067 1.92028 1.92029 1.92162 1.92166 1.86904 3.13070 3.14801 -2.63843 -0.52313 1.56083 0.52352 2.63882 -1.56041 -3.09678 1.07709 -1.10671 1.10927 -1.00004 3.09935 -1.00453 -3.11384 0.98555 -1.05486 3.12393 1.08167 1.02802 -1.07637 -3.11863 -3.12903 1.04977 -0.99250 1.03054 -1.11535 3.13190 -1.02771 3.10958 1.07366 3.12829 0.98239 -1.05354 3.09684 -1.07706 1.10674 -1.10929 0.99999 -3.09940 1.00451 3.11380 -0.98559 1.05481 -1.08177 -3.12403 -1.02803 3.11858 1.07632 3.12905 0.99248 -1.04979 -1.03049 -3.13183 1.11544 1.02773 -1.07361 -3.10952 -3.12827 1.05358 -0.98234 1.05388 3.13642 -1.08421 -1.04132 1.04122 3.10377 3.13968 -1.06096 1.00159 -1.05385 1.08429 -3.13633 1.04134 -3.10370 -1.04114 -3.13966 -1.00152 1.06104 1.04623 -3.12300 -1.06778 -1.04621 1.06775 3.12297 -3.14158 -1.02762 1.02759 -1.05406 1.09257 -3.13348 1.04019 -3.09637 -1.03923 -3.14112 -0.99449 1.06265 1.05405 3.13347 -1.09262 -1.04020 1.03922 3.09631 3.14112 -1.06264 0.99445 -1.04464 3.12540 1.06854 1.04459 -1.06855 -3.12541 3.14155 1.02841 -1.02844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000014 0.000733 0.000092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.479377e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 10 10 11 11 12 12 13 13 14 14 3 3 9 15 9 10 11 16 9 12 13 17 10 12 14 18 11 13 14 19 15 20 21 22 23 24 25 26 27 28 29 1.2802 1.2802 1.6071 1.1928 1.5628 1.5578 1.5532 1.1035 1.5628 1.5578 1.5532 1.1035 1.5527 1.5528 1.5529 1.1068 1.5517 1.5517 1.5536 1.1068 1.4756 1.1068 1.107 1.1059 1.1069 1.107 1.1068 1.1069 1.1059 1.1081 1.1081 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 2 9 9 9 10 10 11 9 9 9 12 12 13 10 10 10 12 12 14 11 11 11 13 13 14 3 3 3 5 5 6 5 5 5 7 7 20 5 5 5 8 8 22 6 6 6 7 7 24 6 6 6 8 8 26 7 7 7 8 8 28 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 2 9 9 10 11 16 11 16 16 12 13 17 13 17 17 12 14 18 14 18 18 13 14 19 14 19 19 5 6 15 6 15 15 7 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 8 28 29 28 29 29 125.3207 117.3341 117.3338 107.6267 109.8828 108.9193 109.3721 110.5482 110.4435 107.6277 109.8812 108.9211 109.369 110.5502 110.4435 109.298 109.5548 109.2592 109.5558 109.2583 109.8989 109.1165 109.586 109.3596 109.5852 109.3587 109.8186 109.6764 109.6783 103.3396 110.2347 111.8458 111.8444 109.9812 108.2464 110.6803 110.3027 110.5261 107.0374 110.1335 110.8494 108.0904 110.7783 110.1647 106.7336 109.9818 110.6814 108.2441 110.5271 110.3015 107.0379 110.1362 108.0908 110.8501 110.1623 110.7779 106.7325 109.4719 110.024 110.0252 110.1015 110.1037 107.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 4 15 9 21 -1 179.3589 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 1 1 1 2 2 2 10 10 10 11 11 11 16 16 16 9 9 9 11 11 11 16 16 16 9 9 9 10 10 10 16 16 16 12 12 12 13 13 13 17 17 17 9 9 9 13 13 13 17 17 17 9 9 9 12 12 12 17 17 17 12 12 12 14 14 14 18 18 18 10 10 10 14 14 14 18 18 18 10 10 10 12 12 12 18 18 18 13 13 13 14 14 14 19 19 19 11 11 11 14 14 14 19 19 19 11 11 11 13 13 13 19 19 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 6 15 5 6 15 3 6 15 3 6 15 3 6 15 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 3 5 15 3 5 15 3 5 15 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 5 20 21 5 20 21 5 20 21 6 24 25 6 24 25 6 24 25 8 28 29 8 28 29 8 28 29 5 22 23 5 22 23 5 22 23 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 -151.1749 -29.9782 89.4231 29.9902 151.187 -89.4117 -177.4378 61.7013 -63.3997 63.5488 -57.3121 177.5869 -57.5553 -178.4162 56.4827 -60.4378 178.9901 61.9765 58.9018 -61.6702 -178.6838 -179.2817 60.1463 -56.8674 59.0533 -63.899 179.4516 -58.8834 178.1644 61.515 179.2372 56.2849 -60.3645 177.4406 -61.6997 63.4022 -63.5501 57.3096 -177.5885 57.5541 178.4138 -56.4843 60.4342 -61.9826 -178.9961 -58.9023 178.6809 61.6674 179.2821 56.8653 -60.1483 -59.0506 -179.4478 63.9035 58.8844 -61.5128 -178.1614 -179.2356 60.3672 -56.2815 60.3833 179.7072 -62.1222 -59.6652 59.6587 177.8293 179.8898 -60.7863 57.3843 -60.3814 62.1266 -179.7021 59.6665 -177.8255 -59.6543 -179.8884 -57.3804 60.7908 59.946 -178.9333 -61.1782 -59.9448 61.1759 178.931 -179.9992 -58.8784 58.8766 -60.3943 62.5997 -179.5348 59.5981 -177.408 -59.5424 -179.9742 -56.9802 60.8853 60.3944 179.5355 -62.6021 -59.5985 59.5426 177.405 179.9749 -60.884 56.9784 -59.8542 179.0719 61.2224 59.8513 -61.2225 -179.072 179.9977 58.9239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:14,10,12,11,13,15,7,8,5,6,9,4,3,1,2/E:(2,3,4,5)(7,8)(9,10)(14,15)/CRV:6.2,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCCCC2HHHHHHHHHHHHHH/rB:;s1s2;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s4s9;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162770 0.000000 1.214968 1.214952 0.000000 3.934019 3.937352 3.393006 0.000000 3.620250 2.752649 2.557875 3.496264 0.000000 2.753215 3.619113 2.557559 3.496367 2.553890 0.000000 5.043961 5.043072 4.396050 4.330663 2.527070 2.527050 0.000000 4.140031 4.136747 3.635457 5.429487 2.527039 2.527041 2.521423 0.000000 2.371244 2.371394 1.556562 2.621140 1.564646 1.564677 2.956143 2.973382 0.000000 4.844445 4.243537 3.902981 3.685551 1.541992 2.970363 1.544491 2.956232 2.518540 0.000000 3.894897 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3.375994 3.996009 2.194970 2.196574 4.338995 2.787237 2.789341 3.504814 3.505316 1.108104 5.370259 4.205145 5.042607 2.525589 2.526493 2.568991 3.792551 3.792869 2.567869 4.362030 3.791061 3.789021 4.364450 1.782522 0.000000 0.9604160 0.6312935 0.5392518 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= 176 176 176 177 177 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6752 LenP2D= 23879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.16D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 177 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.117601955716 -686.230330463136 -0.112728507421 -686.444369570816 -0.214039107680 -685.768908648096 0.675460922720 -686.460565321388 -0.691656673292 -686.524617995182 -0.064052673794 -686.528489623970 -0.003871628788 -686.528786658455 -0.000297034484 -686.528796011563 -0.000009353108 -686.528799239260 -0.000003227697 -686.528367770545 0.000431468716 -686.528367961312 -0.000000190767 -686.528367110954 0.000000850358 -686.528368357766 -0.000001246812 -686.528368624094 -0.000000266328 -686.528368638617 -0.000000014522 -686.528368639913 -0.000000001297 -686.528368640114 -0.000000000201 -686.528368640092 0.000000000022 -686.528368640 19 6.839447661248e+02 -3.784899188077e+03 1.321872296744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11234642e+00 -2.15956217e-01 -1.49281307e-03 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028731436 -0.029769792 -0.084671558 -0.028380366 -0.030280654 0.084620410 0.041206806 0.045080229 0.000040912 -0.046445130 0.074682503 0.000134532 -0.008316749 -0.000850108 0.010657402 -0.008342877 -0.000791419 -0.010671043 0.006550479 0.006712026 0.000002906 0.005598268 -0.007733168 -0.000011773 0.015918937 0.013020194 0.000016080 0.002268290 0.006984111 0.002488974 0.000268446 -0.007568206 0.002760609 0.002266451 0.006994137 -0.002468476 0.000285514 -0.007522856 -0.002777230 0.004712743 -0.000388305 -0.000001129 0.042133691 -0.071114411 -0.000134627 0.003209938 0.000378463 -0.006402774 0.003224126 0.000359014 0.006410079 -0.002732767 -0.002654845 -0.000001360 -0.002274559 0.003019261 0.000006336 0.000112538 -0.002501893 0.000543557 -0.001567247 0.000907340 -0.001139508 -0.000695793 -0.000283485 -0.001172441 0.000424683 0.002576686 0.000331271 -0.001564725 0.000903501 0.001142637 0.000111785 -0.002502862 -0.000548841 0.000417783 0.002573356 -0.000322547 -0.000723676 -0.000311045 0.001170229 0.000529369 0.000045371 -0.002932026 0.000535480 0.000036854 0.002929400 0.084671558 0.020759334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.544464328789 -686.544509195447 -0.000044866659 -686.544509391533 -0.000000196086 -686.544509597921 -0.000000206387 -686.544509484536 0.000000113385 -686.544509907582 -0.000000423046 -686.544509995279 -0.000000087696 -686.544509995745 -0.000000000466 -686.544509995861 -0.000000000116 -686.544509995867 -0.000000000006 -686.544509996 10 6.831750032858e+02 -3.756591683306e+03 1.308313281491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824622 -18.824615 -14.224025 -14.038901 -10.014381 -9.968406 -9.938537 -9.938523 -9.918556 -9.917455 -9.913357 -9.913349 -9.910551 -9.910544 -9.904711 -1.132639 -0.980528 -0.863317 -0.826622 -0.758935 -0.725692 -0.716301 -0.670040 -0.622296 -0.605252 -0.567768 -0.560472 -0.540006 -0.517615 -0.500739 -0.478476 -0.460647 -0.443572 -0.427436 -0.422766 -0.406410 -0.403575 -0.384406 -0.378664 -0.372449 -0.372385 -0.342125 -0.334826 -0.331905 -0.324367 -0.313798 -0.312512 -0.307020 -0.303695 -0.289744 -0.275261 -0.271215 -0.269531 -0.260946 -0.259653 -0.144922 -0.053599 -0.035202 0.029023 0.053851 0.075727 0.082458 0.094212 0.094997 0.097089 0.111825 0.113262 0.118198 0.121746 0.133863 0.138528 0.152895 0.157181 0.169118 0.170065 0.171276 0.173418 0.180449 0.185389 0.186178 0.193641 0.206184 0.209417 0.210516 0.226957 0.238583 0.239561 0.255041 0.259152 0.275193 0.285903 0.299924 0.302803 0.321765 0.322469 0.339079 0.344631 0.346304 0.360694 0.391513 0.411056 0.412418 0.428818 0.434228 0.434305 0.447923 0.454158 0.470265 0.471576 0.475438 0.490438 0.496703 0.510299 0.510467 0.524032 0.539727 0.556558 0.563576 0.577080 0.627958 0.633861 0.673119 0.674148 0.696320 0.709946 0.718521 0.722628 0.752735 0.759920 0.764221 0.803295 0.815505 0.841867 0.878374 0.878766 0.917908 0.943055 0.979723 0.992544 1.020345 1.025316 1.029127 1.055757 1.086798 1.098101 1.146020 1.147580 1.166990 1.176178 1.176189 1.190162 1.200615 1.231656 1.271762 1.324750 1.354779 1.366260 1.413998 1.440334 1.473171 1.506788 1.636213 1.711397 22.396349 22.526916 22.576950 22.581468 22.620957 22.644641 22.653486 22.668134 22.669266 22.679329 22.682124 31.311159 31.475466 41.454245 41.530057 29.115492 29.116829 22.046979 22.047646 15.957484 15.946871 15.957012 15.958560 15.958957 15.958938 15.956545 15.957293 15.956440 15.957163 15.957362 2.527900 2.842812 2.091788 1.483334 1.561942 1.404614 1.390788 1.663278 1.433503 2.109382 1.428019 1.323297 1.654900 1.194501 2.055167 1.502130 2.552751 1.367482 1.326839 1.032390 1.081845 1.222064 1.138633 1.154140 1.141828 1.099942 1.429563 1.480755 1.278355 1.752232 1.314212 1.578096 1.296121 1.434222 2.426915 1.704492 1.373850 1.372562 1.945074 2.566214 2.793675 2.203654 1.854891 2.318731 1.687859 1.248103 1.129194 1.336316 1.266303 1.217038 1.544446 1.197853 1.359759 1.134099 1.464450 1.682618 2.496261 1.529037 1.885241 1.418324 1.483036 1.665054 1.387693 1.322748 1.215881 1.578235 1.218381 1.814114 1.607022 1.990896 1.899098 1.612460 1.572706 1.631398 0.989517 1.366911 1.435311 1.657031 1.888136 1.717991 2.295178 1.723992 1.495592 1.739258 2.136802 2.351210 2.309220 2.188610 1.826228 1.568931 2.526476 2.137352 2.380536 2.289370 2.145453 2.157359 2.296853 2.343997 2.226713 2.254271 2.252322 2.294720 2.176428 2.259582 2.205712 1.634029 2.286883 1.651331 1.697250 2.047749 1.963062 2.112741 2.271839 1.995499 2.349824 2.999060 2.455191 2.888333 2.327103 3.092747 3.020962 3.163539 2.839584 3.054267 3.065502 3.215789 3.167893 3.119393 3.140702 3.131926 3.009113 2.782369 2.804252 2.747623 2.866545 2.788174 3.021286 2.773722 2.944716 3.185004 2.874851 3.630766 3.726409 3.047926 3.126570 3.085126 5.020490 5.348958 57.425222 57.421819 57.415893 57.417233 57.407371 57.386154 57.380493 57.402411 57.378798 57.382973 57.392925 80.068717 80.058864 105.847821 105.839441 6.831750032858D+02 PT2271.100S Mon Oct 2 21:36:19 2017 Mulliken charges: 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.154207 -0.154149 0.046648 0.045525 -0.252860 -0.252982 -0.096286 -0.092722 0.364373 -0.485738 -0.482456 -0.485731 -0.482314 -0.476081 -0.248368 0.273030 0.273150 0.214933 0.212801 0.215199 0.245820 0.235872 0.211477 0.245821 0.215198 0.211507 0.235719 0.208408 0.208414 0.00000 -9.96841 -9.93854 -9.93852 -9.91856 -9.91746 -9.91336 -9.91335 -9.91055 -9.91054 -9.90471 -1.13264 -0.98053 -0.86332 -0.82662 -0.75894 -0.72569 -0.71630 -0.67004 -0.62230 -0.60525 -0.56777 -0.56047 -0.54001 -0.51761 -0.50074 -0.47848 -0.46065 -0.44357 -0.42744 -0.42277 -0.40641 -0.40357 -0.38441 -0.37866 -0.37245 -0.37238 -0.34212 -0.33483 -0.33191 -0.32437 -0.31380 -0.31251 -0.30702 -0.30370 -0.28974 -0.27526 -0.27121 -0.26953 -0.26095 -0.25965 -0.14492 -0.05360 -0.03520 0.02902 0.05385 0.07573 0.08246 0.09421 0.09500 0.09709 0.11182 0.11326 0.11820 0.12175 0.13386 0.13853 0.15290 0.15718 0.16912 0.17007 0.17128 0.17342 0.18045 0.18539 0.18618 0.19364 0.20618 0.20942 0.21052 0.22696 0.23858 0.23956 0.25504 0.25915 0.27519 0.28590 0.29992 0.30280 0.32176 0.32247 0.33908 0.34463 0.34630 0.36069 0.39151 0.41106 0.41242 0.42882 0.43423 0.43431 0.44792 0.45416 0.47027 0.47158 0.47544 0.49044 0.49670 0.51030 0.51047 0.52403 0.53973 0.55656 0.56358 0.57708 0.62796 0.63386 0.67312 0.67415 0.69632 0.70995 0.71852 0.72263 0.75274 0.75992 0.76422 0.80330 0.81550 0.84187 0.87837 0.87877 0.91791 0.94306 0.97972 0.99254 1.02034 1.02532 1.02913 1.05576 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13277 0.85878 0.99398 0.93161 1.14329 1.15470 0.98618 0.36481 0.37299 0.23529 1.13277 0.85878 0.99398 0.93161 1.14366 1.15400 0.98653 0.36500 0.37260 0.23549 1.15977 0.83037 0.90088 0.66199 0.97076 0.97093 0.93072 0.25546 0.24518 0.02542 1.16047 0.82956 0.95692 0.76801 0.88326 0.98783 0.82495 0.18613 0.17020 0.21388 1.17434 0.81404 0.72019 0.64319 0.86999 0.87788 0.86457 0.12697 0.02282 0.14426 1.17434 0.81404 0.72019 0.64319 0.87019 0.87792 0.86433 0.12720 0.02289 0.14398 1.17432 0.81417 0.71909 0.59133 0.87467 0.89213 0.84657 0.06907 0.09412 0.01673 1.17432 0.81416 0.71888 0.58684 0.86639 0.89887 0.84828 0.04139 0.12258 0.01791 1.17450 0.81366 0.73971 0.57709 0.81428 0.75683 0.95681 -0.03442 -0.07262 -0.12593 1.17428 0.81416 0.71852 0.67003 0.87915 0.88618 0.89545 0.14303 0.16677 0.13286 1.17427 0.81416 0.71907 0.66398 0.89300 0.87769 0.89459 0.15618 0.14359 0.13605 1.17428 0.81416 0.71852 0.67002 0.87908 0.88616 0.89554 0.14281 0.16678 0.13306 1.17427 0.81416 0.71906 0.66398 0.89294 0.87770 0.89464 0.15597 0.14358 0.13626 1.17429 0.81420 0.72040 0.65153 0.88287 0.85380 0.92132 0.16052 0.05584 0.23694 1.17459 0.81361 0.78337 0.32325 0.84055 0.89926 0.78640 0.19449 0.16213 0.25363 0.51404 0.21151 0.51404 0.21151 0.51795 0.26621 0.51809 0.26827 0.51332 0.27340 0.51382 0.24235 0.51394 0.25000 0.51326 0.27984 0.51382 0.24234 0.51332 0.27341 0.51326 0.27985 0.51394 0.25000 0.51476 0.28010 0.51476 0.28009 Mulliken charges: 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.174420 -0.174417 0.048511 0.018789 -0.258238 -0.258264 -0.092200 -0.089633 0.400073 -0.480437 -0.472579 -0.480419 -0.472574 -0.471709 -0.231274 0.274452 0.274451 0.215841 0.213642 0.213281 0.243830 0.236055 0.206894 0.243833 0.213273 0.206887 0.236064 0.205141 0.205147 0.00000 2.23677573e+00 -1.62892980e-01 -1.86839718e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6853 -0.4140 -0.0047 5.7004 -98.0848 -96.3982 -86.7891 1.2878 0.0111 -0.0142 -4.3274 -2.6408 6.9682 1.2878 0.0111 -0.0142 10.7032 -18.1348 -0.0163 24.1869 -2.7130 -0.0197 3.3111 5.4538 -0.0669 0.0344 -1672.8469 -1008.9628 -601.4859 -1.0434 0.4094 33.3432 -0.2934 0.3225 -0.2407 -500.3672 -374.7074 -270.2202 -0.1906 0.2592 -16.4937 0 -686.54451 2.836E-9 3.959E-5 -3.2173351,-1.9633846,5.1807197,0.9574453,0.0082863,-0.0105441 C01 [X(C11H14N2O2)] 2.2367757 -0.162893 -0.0018684 @ 0.000017404 0.000059071 0.000093964 0.000016383 0.000058493 -0.000090721 -0.000162001 -0.000131365 -0.000004176 0.000016767 0.000017412 -0.000001375 -0.000036511 -0.000036011 0.000009256 -0.000041043 -0.000037067 -0.000003409 0.000014277 0.000012372 0.000000174 -0.000004019 -0.000028905 -0.000000482 0.000140198 0.000179234 -0.000007847 0.000020431 0.000011675 -0.000021684 -0.000009671 -0.000000709 -0.000005509 0.000021277 0.000013488 0.000022030 -0.000008672 -0.000002160 0.000004504 -0.000003836 -0.000022255 0.000000123 0.000018019 -0.000001819 0.000005460 0.000006716 0.000012040 -0.000007893 0.000007302 0.000012604 0.000007182 0.000012108 -0.000025824 0.000000249 -0.000027326 -0.000004297 -0.000000350 0.000009749 -0.000018093 0.000005120 0.000014638 0.000001245 -0.000003610 -0.000017499 0.000004468 -0.000002770 -0.000005482 -0.000007080 0.000005879 0.000014769 0.000001719 0.000004529 0.000009510 -0.000017615 -0.000004731 -0.000005368 -0.000005874 -0.000006124 -0.000017167 0.000005498 0.000002264 -0.000000476 -0.000025017 -0.000006429 -0.000000479 -0.000025229 0.000006377 192.1298999999999 AuxInfo=1/0/N:14,10,12,11,13,15,7,8,5,6,9,4,3,1,2/E:(2,3,4,5)(7,8)(9,10)(14,15)/CRV:6.2,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCCCC2HHHHHHHHHHHHHH/rB:;s1s2;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s4s9;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000145596 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:14,10,12,11,13,15,7,8,5,6,9,4,3,1,2/E:(2,3,4,5)(7,8)(9,10)(14,15)/CRV:6.2,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCCCC2HHHHHHHHHHHHHH/rB:;s1s2;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s4s9;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17778.inp" -scrdir="/scratch/" chk=000145596-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 000145596 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000544 0.000122 0.009937 0.002899 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.925469e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.5588476002 178 416 178 55 55 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:14,10,12,11,13,15,7,8,5,6,9,4,3,1,2/E:(2,3,4,5)(7,8)(9,10)(14,15)/CRV:6.2,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCCCC2HHHHHHHHHHHHHH/rB:;s1s2;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s4s9;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274416 0.000000 1.280211 1.280206 0.000000 3.992548 3.992365 3.424895 0.000000 3.714279 2.822144 2.591612 3.555989 0.000000 2.822133 3.714340 2.591640 3.555998 2.564013 0.000000 5.146945 5.146970 4.453016 4.417840 2.547678 2.547698 0.000000 4.239740 4.239867 3.689779 5.510796 2.545471 2.545527 2.536436 0.000000 2.472074 2.472066 1.607097 2.668379 1.562805 1.562802 2.960563 2.989747 0.000000 4.948479 4.327424 3.951790 3.760849 1.557753 2.986806 1.552744 2.974945 2.518597 0.000000 3.993062 3.192947 3.063113 4.998891 1.553229 2.982519 2.974255 1.551686 2.550683 2.538553 0.000000 4.327456 4.948518 3.951825 3.760904 2.986810 1.557758 1.552751 2.974958 2.518615 2.532913 3.584465 0.000000 3.192840 3.993198 3.063131 4.998883 2.982459 1.553228 2.974217 1.551704 2.550654 3.584418 2.528349 2.538507 0.000000 5.358987 5.359064 4.747201 5.648457 2.984242 2.984298 1.552900 1.553575 3.588049 2.537054 2.537230 2.537077 2.537231 0.000000 3.122557 3.122446 2.419623 1.192797 2.517167 2.517144 3.605553 4.364863 1.475637 2.989003 3.870080 2.989024 3.870048 4.656824 0.000000 4.044617 2.545143 2.782932 3.584970 1.103466 3.515254 3.513028 3.509773 2.185930 2.202476 2.197147 3.981863 3.976398 3.989974 2.736059 0.000000 2.545197 4.044672 2.782984 3.585037 3.515267 1.103464 3.513059 3.509817 2.185948 3.981871 3.976445 2.202504 2.197145 3.990032 2.736069 4.344526 0.000000 6.181243 6.181254 5.499904 4.963378 3.506725 3.506733 1.106763 3.502452 3.953999 2.183946 3.977327 2.183940 3.977284 2.192345 4.349559 4.356168 4.356191 0.000000 4.858524 4.858697 4.426433 6.577725 3.504390 3.504424 3.501671 1.106765 3.992208 3.977331 2.184319 3.977323 2.184323 2.191907 5.414058 4.352238 4.352251 4.352370 0.000000 5.832865 4.909672 4.755143 4.688390 2.175137 3.988948 2.197408 3.352152 3.479463 1.106789 2.764805 3.502828 4.320741 2.778278 3.981530 2.518466 5.028641 2.531585 4.171744 0.000000 5.232286 4.631549 4.249120 3.101162 2.206783 3.398438 2.200394 3.991698 2.776183 1.106961 3.510638 2.797130 4.348663 3.507519 2.653632 2.535202 4.212524 2.513183 5.034997 1.779967 0.000000 3.569110 2.605835 2.714811 5.326265 2.204119 3.400740 3.993311 2.201851 2.834357 3.511766 1.105866 4.354070 2.799364 3.508590 4.184705 2.527893 4.213597 5.036368 2.514536 3.769399 4.374311 0.000000 5.051760 3.951707 4.050292 5.722963 2.169222 3.984007 3.348073 2.194803 3.500991 2.759989 1.106915 4.318414 3.498073 2.775348 4.674387 2.511869 5.023007 4.168410 2.530782 2.523376 3.766829 1.775694 0.000000 4.631686 5.232355 4.249222 3.101301 3.398527 2.206801 2.200413 3.991735 2.776273 2.797185 4.348768 1.106960 3.510612 3.507543 2.653737 4.212600 2.535241 2.513165 5.035011 3.811611 2.605194 5.094067 5.053236 0.000000 4.909665 5.832888 4.755151 4.688492 3.988911 2.175111 2.197400 3.352091 3.479456 3.502816 4.320718 1.106787 2.764688 2.778251 3.981563 5.028602 2.518477 2.531589 4.171642 4.360507 3.811579 5.060992 5.035619 1.779972 0.000000 3.951653 5.051913 4.050339 5.722980 3.983936 2.169226 3.347999 2.194789 3.500972 4.318343 3.498051 2.759917 1.106916 2.775313 4.674366 5.022951 2.511890 4.168324 2.530740 5.035608 5.053115 3.813766 4.355085 3.766760 2.523216 0.000000 2.605701 3.569336 2.714878 5.326299 3.400730 2.204128 3.993295 2.201863 2.834373 4.354063 2.799383 3.511739 1.105867 3.508590 4.184716 4.213608 2.527881 5.036344 2.514522 5.061057 5.094002 2.615759 3.813796 4.374318 3.769284 1.775683 0.000000 5.869843 6.205666 5.459460 6.325612 3.995940 3.376013 2.194955 2.196545 4.338971 3.504788 3.505292 2.787225 2.789304 1.108105 5.370242 5.042541 4.205167 2.525583 2.526449 3.791088 4.361998 4.364419 3.789046 3.792526 2.568926 2.567787 3.792813 0.000000 6.205597 5.869947 5.459477 6.325611 3.375994 3.996009 2.194969 2.196573 4.338995 2.787237 2.789341 3.504814 3.505316 1.108104 5.370259 4.205145 5.042607 2.525588 2.526494 2.568991 3.792550 3.792868 2.567870 4.362029 3.791061 3.789021 4.364450 1.782522 0.000000 C11H14N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:14,10,12,11,13,15,7,8,5,6,9,4,3,1,2/E:(2,3,4,5)(7,8)(9,10)(14,15)/CRV:6.2,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCCCC2HHHHHHHHHHHHHH/rB:;s1s2;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s4s9;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9604159 0.6312934 0.5392518 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= 7021 NPrTT= 35868 LenC2= 6752 LenP2D= 23879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.16D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 177 177 177 177 177 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.114706900549 -686.152650377688 -0.037943477138 -686.282621068341 -0.129970690654 -684.184080176980 2.098540891361 -686.410846950389 -2.226766773409 -686.304148681243 0.106698269146 -686.519040302432 -0.214891621188 -686.540676501374 -0.021636198942 -686.543833883763 -0.003157382389 -686.543982521515 -0.000148637752 -686.543984833660 -0.000002312144 -686.543985239354 -0.000000405694 -686.544734289095 -0.000749049741 -686.544736099803 -0.000001810708 -686.544735248641 0.000000851162 -686.544736118563 -0.000000869922 -686.544736308274 -0.000000189711 -686.544736313735 -0.000000005461 -686.544736319091 -0.000000005356 -686.544736319275 -0.000000000184 -686.544736319279 -0.000000000004 -686.544736319296 -0.000000000017 -686.544736319 22 6.831740081179e+02 -3.756590877622e+03 1.308313285585e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782457. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 2.31D+02 1.11D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 5.98D+02 9.40D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 8.16D-01 1.91D-01. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 9.57D-04 4.33D-03. 58 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 9.36D-08 4.29D-05. 6 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 1.18D-11 3.91D-07. 3 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 2.52D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 415 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.817 3.561 125.252 -0.001 -0.001 116.287 202.852 9.081 231.829 -0.006 -0.010 264.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1793.200S Mon Oct 2 21:43:56 2017 -18.82461 -18.82460 -14.22400 -14.03889 -10.01438 -9.96840 -9.93855 -9.93853 -9.91858 -9.91748 -9.91337 -9.91336 -9.91057 -9.91056 -9.90473 -1.13263 -0.98052 -0.86331 -0.82664 -0.75894 -0.72569 -0.71631 -0.67003 -0.62230 -0.60524 -0.56777 -0.56048 -0.54001 -0.51762 -0.50073 -0.47849 -0.46064 -0.44359 -0.42744 -0.42278 -0.40642 -0.40357 -0.38441 -0.37866 -0.37246 -0.37238 -0.34212 -0.33482 -0.33190 -0.32436 -0.31380 -0.31251 -0.30702 -0.30369 -0.28973 -0.27526 -0.27122 -0.26953 -0.26094 -0.25964 -0.14491 -0.05359 -0.03520 0.02902 0.05384 0.07571 0.08246 0.09422 0.09500 0.09708 0.11182 0.11326 0.11818 0.12173 0.13386 0.13852 0.15289 0.15718 0.16912 0.17006 0.17127 0.17342 0.18045 0.18539 0.18616 0.19364 0.20618 0.20941 0.21051 0.22697 0.23859 0.23956 0.25504 0.25912 0.27519 0.28590 0.29992 0.30280 0.32177 0.32247 0.33909 0.34465 0.34629 0.36067 0.39151 0.41103 0.41235 0.42882 0.43421 0.43430 0.44793 0.45416 0.47021 0.47155 0.47543 0.49045 0.49670 0.51031 0.51047 0.52403 0.53973 0.55657 0.56358 0.57706 0.62795 0.63387 0.67293 0.67414 0.69631 0.70989 0.71850 0.72260 0.75270 0.75991 0.76421 0.80327 0.81550 0.84184 0.87827 0.87876 0.91788 0.94302 0.97971 0.99254 1.02035 1.02528 1.02909 1.05577 1.08676 1.09806 1.14600 1.14757 1.16698 1.17616 1.17617 1.19016 1.20059 1.23162 1.27166 1.32476 1.35476 1.36624 1.41398 1.44035 1.47317 1.50677 1.63620 1.71143 22.39634 22.52691 22.57694 22.58146 22.62096 22.64464 22.65348 22.66813 22.66926 22.67932 22.68212 31.31118 31.47546 41.45426 41.53007 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.174459 -0.174457 0.048601 0.018825 -0.258385 -0.258380 -0.093146 -0.089932 0.399769 -0.479901 -0.472553 -0.479897 -0.472568 -0.471197 -0.231270 0.274472 0.274470 0.215921 0.213645 0.213241 0.243809 0.236087 0.206982 0.243814 0.213234 0.206977 0.236100 0.205095 0.205102 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C C C C C C C -0.174459 -0.174457 0.048601 0.018825 0.016088 0.016090 0.122775 0.123713 0.399769 -0.022851 -0.029483 -0.022850 -0.029491 -0.060999 -0.231270 0.00000 -2.20707221e+00 -3.99746392e-01 -2.72578662e-07 1.25816573e+02 3.56120954e+00 1.25251554e+02 -8.11267694e-04 -1.08391394e-03 1.16286572e+02 -0.0008 0.0003 0.0005 12.9331 15.5593 38.8260 52.3659 119.5278 120.5497 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.9635 119.5130 120.2744 145.8821 194.5546 279.4516 304.2891 325.1015 330.7921 381.4513 386.8855 420.7564 421.5232 438.0558 472.1141 518.7658 538.8399 625.8121 634.0885 656.7897 667.4803 741.4014 767.4278 798.6713 822.3250 839.7769 871.5381 880.0035 883.8129 920.9489 935.2160 960.4681 1000.6657 1006.2871 1040.7507 1040.9744 1054.6429 1073.7011 1100.7041 1103.7153 1106.2193 1113.3257 1116.5587 1157.5560 1203.6223 1220.6746 1230.1084 1247.6796 1270.6121 1287.8113 1296.0899 1306.4988 1311.7132 1325.5811 1328.4370 1339.2513 1348.5795 1349.6678 1357.8002 1368.1320 1419.0741 1456.1592 1461.6297 1471.3703 1480.3124 1491.0639 2184.8347 2968.8960 2983.8276 2985.4443 2989.7840 2993.0165 3009.8178 3015.2806 3026.9199 3041.2142 3044.7299 3047.4042 3049.7213 3049.9945 3052.7182 12.5023 6.9789 6.6445 8.1954 5.2278 6.8434 2.4530 2.1676 3.8927 6.1857 2.8456 2.1098 5.1991 1.8962 3.7186 5.9229 5.2888 6.4568 3.7952 5.2737 4.2424 11.7110 3.9404 2.8795 4.2271 2.7986 1.5749 1.5431 2.4444 2.0559 2.1123 2.2401 2.0423 4.2226 2.0033 2.8376 1.8256 1.4593 1.6186 1.4340 2.4825 1.0241 1.0410 1.2354 9.1114 1.0561 1.8958 1.6369 1.9327 1.6493 2.0410 1.9783 1.6635 1.3254 1.3188 1.3947 1.4922 1.6298 1.4399 1.5312 10.9790 1.0869 1.0832 1.0862 1.0939 1.0841 12.6676 1.0609 1.0636 1.0603 1.0664 1.0610 1.0820 1.0826 1.1031 1.1028 1.1026 1.0867 1.1009 1.0876 1.1016 0.0184 0.0587 0.0566 0.1028 0.1166 0.3149 0.1338 0.1350 0.2510 0.5303 0.2509 0.2201 0.5443 0.2144 0.4883 0.9391 0.9048 1.4899 0.8991 1.3403 1.1136 3.7927 1.3673 1.0822 1.6841 1.1628 0.7048 0.7040 1.1250 1.0274 1.0885 1.2175 1.2049 2.5193 1.2785 1.8117 1.1964 0.9912 1.1554 1.0292 1.7898 0.7479 0.7647 0.9753 7.7770 0.9272 1.6902 1.5014 1.8384 1.6116 2.0200 1.9895 1.6863 1.3722 1.3713 1.4739 1.5989 1.7492 1.5640 1.6887 13.0264 1.3579 1.3634 1.3855 1.4123 1.4201 35.6273 5.5098 5.5790 5.5681 5.6161 5.6002 5.7749 5.7993 5.9548 6.0097 6.0225 5.9459 6.0326 5.9611 6.0483 0.2727 1.5664 1.0276 4.0862 2.8056 1.6429 0.1977 0.0059 0.1671 0.0143 0.6761 0.0220 1.5137 0.3811 0.5738 2.0475 0.6121 0.3422 0.5551 0.1594 1.9860 38.1511 0.8954 1.5668 0.7877 1.7768 0.5900 0.0016 1.2621 0.0555 1.7064 8.3480 7.4427 1.9698 4.2988 2.3951 1.2087 0.1468 9.0398 4.9570 15.0115 1.0536 0.2930 1.1749 71.8933 1.3149 0.1559 0.0047 14.1341 0.4204 0.8556 0.1762 1.2380 0.0388 0.1371 0.2700 6.3215 0.7712 1.4346 0.0879 149.3951 7.7041 9.5041 20.1593 12.7592 7.5187 2.8043 32.1292 10.4609 28.5524 3.9826 39.5543 108.8536 68.0485 26.8511 14.3593 39.1008 35.8062 14.3177 1.6639 40.2082 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.34 0.49 0.06 -0.34 -0.49 0.06 0.00 0.00 0.02 0.00 0.00 0.11 0.00 0.05 -0.02 0.00 -0.05 -0.02 0.00 0.00 0.02 0.00 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