Gaussian 09 GINC-KIMIK2132 CBGUSER 000035447 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:15,9,10,7,8,11,13,6,12,5,4,14,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:30OO1NC3C3CC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s4;s5s7;s5s8;s4;s1s6;s11;s2s3s13;s5;s6;s6;s7;s8;s9;s10;s11;s3;s12;s12;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26783.inp" -scrdir="/scratch/" chk=000035447.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035447 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 16 16 14 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 0 0 2 0 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 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 15 15 15 12 30 14 6 14 23 7 8 11 9 10 15 12 16 17 9 18 10 19 20 21 13 22 24 25 14 26 27 28 29 1.4217 0.9724 1.2266 1.4457 1.3847 1.016 1.4054 1.4053 1.4338 1.3949 1.3948 1.4913 1.5204 1.0949 1.0946 1.3949 1.0865 1.3948 1.0881 1.0868 1.0868 1.3417 1.0869 1.0938 1.0946 1.4921 1.0837 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 14 7 7 8 9 9 10 3 3 3 12 12 16 4 4 9 4 4 10 5 5 7 5 5 8 4 4 13 1 1 1 6 6 24 11 11 14 2 2 3 5 5 5 27 27 28 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 30 14 23 23 8 11 11 10 15 15 12 16 17 16 17 17 9 18 18 10 19 19 7 20 20 8 21 21 13 22 22 6 24 25 24 25 25 14 26 26 3 13 13 27 28 29 28 29 29 107.4681 122.9435 117.2054 119.8508 118.5272 120.7451 120.7277 119.9993 119.9872 120.0135 110.6695 106.5909 109.56 110.5069 110.4172 109.0079 120.7376 122.3343 116.9099 120.7364 120.5051 118.7585 119.9966 120.6409 119.361 120.003 120.6794 119.3176 123.5301 116.259 120.2064 108.7414 108.2773 108.5726 110.5701 111.9517 108.6395 119.7918 123.3637 116.8186 125.6099 122.5812 111.8088 111.1618 111.1427 110.0677 106.9848 108.6843 108.698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 30 30 30 14 14 14 23 23 23 6 6 23 23 8 8 11 11 7 7 11 11 7 7 8 8 10 10 15 15 9 9 15 15 9 9 9 10 10 10 3 3 3 16 16 16 17 17 17 4 4 18 18 4 4 19 19 4 4 22 22 11 11 26 26 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 6 6 6 6 6 6 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 6 24 25 12 16 17 12 16 17 2 13 2 13 9 18 9 18 10 19 10 19 13 22 13 22 7 20 7 20 8 21 8 21 27 28 29 27 28 29 1 24 25 1 24 25 1 24 25 5 20 5 20 5 21 5 21 14 26 14 26 2 3 2 3 60.8175 -178.9972 -61.2181 -90.0089 149.7867 31.9782 89.8055 -30.3989 -148.2074 0.0189 179.904 -179.7908 0.0944 0.0026 -178.3992 -179.987 1.6112 0.0038 -179.9554 179.9934 0.0342 19.993 -160.7755 -159.9964 19.2351 -0.0058 179.5375 -179.9468 -0.4035 0.0121 -179.888 179.9531 0.053 -149.8432 -30.7945 89.6835 30.2158 149.2645 -90.2575 -60.7412 -179.4957 59.2177 57.094 -61.6604 177.053 177.7759 59.0214 -62.2652 -0.0016 -179.5507 178.484 -1.0651 -0.0112 179.8903 179.9487 -0.1498 179.2413 1.1505 0.0388 -178.0521 0.6663 -179.2229 178.8796 -1.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6229 LenP2D= 20481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.42D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00499 0.00870 0.00881 0.01130 0.01279 0.01448 0.01636 0.01891 0.01905 0.01913 0.02043 0.02080 0.02099 0.02132 0.02156 0.02158 0.02164 0.02248 0.02857 0.04446 0.04850 0.05404 0.05609 0.05985 0.07182 0.07295 0.09491 0.11694 0.12918 0.13849 0.15482 0.15996 0.15997 0.16000 0.16000 0.16000 0.16001 0.16022 0.16028 0.16369 0.16611 0.21420 0.22003 0.22030 0.22078 0.22512 0.22670 0.23463 0.24217 0.24843 0.24999 0.25106 0.25492 0.30548 0.32977 0.33809 0.34202 0.34221 0.34275 0.34296 0.34342 0.34435 0.34550 0.35049 0.35183 0.35190 0.35210 0.35400 0.36313 0.39191 0.40223 0.41741 0.41994 0.43318 0.45056 0.45328 0.45810 0.46488 0.48040 0.48370 0.53292 0.57737 0.80660 RFO step: Lambda=-7.92960378D-07. 1 2 3 0.00185331 0.00000463 0.00000000 0.00000442 0.00000044 0.00000044 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 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 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 2.78006 1.87203 2.40892 2.78518 2.63676 1.92881 2.69396 2.69104 2.77380 2.68800 2.68083 2.86775 2.91500 2.08672 2.09021 2.65765 2.07092 2.66261 2.07292 2.07274 2.07217 2.58386 2.07969 2.08346 2.09244 2.81466 2.07617 2.08632 2.08670 2.09326 1.88504 2.11876 2.07570 2.08376 2.05319 2.15689 2.07310 2.05731 2.11075 2.11497 1.96173 1.88835 1.89621 1.91005 1.90102 1.90582 2.11049 2.09335 2.07934 2.11645 2.07653 2.09019 2.11739 2.07923 2.08656 2.11153 2.08400 2.08766 2.23223 2.03783 2.01313 1.95164 1.83442 1.94611 1.91474 1.91174 1.90331 2.09972 2.12315 2.06031 2.11371 2.16315 2.00632 1.94711 1.94732 1.93637 1.88682 1.87161 1.87105 1.21248 -2.99434 -0.93456 -1.43661 2.73553 0.66844 1.81263 -0.29841 -2.36550 0.04782 -3.09563 3.08127 -0.06218 -0.00046 3.13697 -3.13927 -0.00184 0.00045 -3.13650 3.13939 0.00244 0.00133 -3.13976 -3.13745 0.00465 0.00573 -3.13522 -3.11751 0.02473 -0.00572 3.13489 3.11746 -0.02511 -2.65974 -0.54725 1.53782 0.50082 2.61331 -1.58480 -1.09438 -3.12253 1.07204 1.00416 -1.02399 -3.11261 3.08652 1.05837 -1.03024 -0.00270 3.13824 -3.14016 0.00078 0.00273 -3.13788 3.13965 -0.00096 -3.13900 -0.00038 0.00210 3.14072 -0.00516 3.13835 3.13930 -0.00038 -0.00011 0.00020 -0.00009 -0.00006 0.00023 0.00001 -0.00004 -0.00002 0.00004 0.00005 0.00006 -0.00003 -0.00010 0.00003 0.00004 -0.00008 0.00002 -0.00005 0.00000 0.00004 0.00004 0.00000 0.00004 0.00004 0.00004 -0.00017 0.00003 0.00000 0.00001 0.00003 -0.00004 -0.00015 0.00016 -0.00001 0.00010 -0.00004 -0.00006 -0.00003 0.00002 0.00001 0.00006 -0.00002 0.00002 0.00001 -0.00008 0.00002 -0.00005 -0.00005 0.00011 -0.00006 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00003 0.00001 0.00009 0.00000 -0.00002 -0.00006 -0.00003 0.00002 -0.00004 -0.00003 0.00006 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00005 0.00001 0.00000 -0.00007 -0.00010 -0.00008 0.00005 0.00001 0.00000 0.00006 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00033 -0.00002 -0.00040 -0.00002 0.00010 0.00000 -0.00002 -0.00007 0.00027 -0.00003 0.00002 0.00008 0.00004 0.00006 -0.00001 0.00009 0.00001 0.00006 0.00002 0.00001 0.00000 -0.00007 -0.00001 0.00000 0.00008 0.00030 -0.00001 0.00002 0.00002 -0.00002 -0.00006 0.00003 0.00006 -0.00006 -0.00001 -0.00007 0.00008 -0.00003 0.00004 -0.00001 0.00018 -0.00004 -0.00001 -0.00009 0.00004 -0.00009 0.00002 0.00009 -0.00011 0.00000 0.00008 -0.00008 -0.00001 0.00009 -0.00008 0.00002 0.00006 -0.00008 -0.00012 -0.00007 0.00019 0.00025 -0.00013 0.00004 -0.00018 0.00012 -0.00012 -0.00003 0.00010 -0.00007 0.00021 0.00006 -0.00027 -0.00005 -0.00005 0.00004 -0.00005 0.00007 0.00005 -0.00147 -0.00163 -0.00184 0.00034 0.00036 0.00050 -0.00011 -0.00009 0.00005 -0.00036 -0.00017 0.00010 0.00029 0.00006 0.00007 -0.00012 -0.00010 -0.00012 0.00000 0.00005 0.00017 0.00063 0.00056 0.00045 0.00038 0.00002 -0.00002 0.00000 -0.00004 -0.00008 -0.00001 -0.00005 0.00002 -0.00014 -0.00028 -0.00022 -0.00017 -0.00030 -0.00024 -0.00122 -0.00110 -0.00091 -0.00121 -0.00109 -0.00090 -0.00136 -0.00123 -0.00105 -0.00001 0.00003 -0.00003 0.00001 0.00013 0.00006 0.00001 -0.00006 -0.00001 0.00001 0.00005 0.00008 -0.00004 -0.00024 -0.00007 -0.00027 -0.00013 0.00031 -0.00011 -0.00002 0.00042 0.00000 -0.00007 -0.00002 0.00002 0.00009 0.00007 -0.00008 -0.00031 0.00003 0.00010 -0.00015 0.00003 -0.00008 -0.00001 0.00007 0.00007 0.00001 0.00006 0.00011 0.00002 -0.00032 0.00005 -0.00002 0.00000 0.00005 0.00013 -0.00052 0.00066 -0.00026 0.00029 -0.00008 -0.00022 -0.00006 0.00004 0.00002 0.00019 -0.00005 0.00039 -0.00004 -0.00049 0.00001 -0.00020 -0.00025 0.00046 -0.00020 0.00011 0.00009 0.00011 -0.00006 -0.00005 0.00006 -0.00009 0.00003 -0.00009 0.00006 0.00004 0.00025 0.00050 -0.00004 -0.00036 -0.00029 -0.00006 -0.00011 -0.00015 0.00025 -0.00010 0.00010 0.00000 -0.00005 -0.00006 -0.00015 0.00036 -0.00001 -0.00009 -0.00565 -0.00564 -0.00543 0.00327 0.00324 0.00304 0.00461 0.00458 0.00438 0.00014 0.00015 -0.00115 -0.00114 -0.00006 -0.00010 0.00020 0.00016 0.00013 -0.00011 -0.00012 -0.00036 -0.00182 -0.00167 -0.00156 -0.00140 -0.00005 0.00005 0.00021 0.00030 0.00011 -0.00005 -0.00014 -0.00031 -0.00212 -0.00173 -0.00198 -0.00185 -0.00146 -0.00171 0.00073 0.00018 0.00064 0.00076 0.00021 0.00067 0.00045 -0.00010 0.00037 0.00002 -0.00007 0.00007 -0.00002 -0.00015 0.00001 0.00008 0.00025 0.00010 0.00007 -0.00005 -0.00008 0.00034 0.00033 0.00037 0.00036 -0.00045 0.00030 -0.00051 -0.00004 0.00052 0.00000 -0.00009 -0.00009 0.00029 0.00006 0.00008 0.00000 -0.00027 0.00010 0.00009 -0.00006 0.00004 -0.00002 0.00000 0.00007 0.00007 -0.00006 0.00006 0.00011 0.00010 -0.00002 0.00004 -0.00001 0.00002 0.00002 0.00006 -0.00049 0.00073 -0.00032 0.00029 -0.00015 -0.00014 -0.00009 0.00007 0.00001 0.00037 -0.00009 0.00038 -0.00013 -0.00045 -0.00008 -0.00018 -0.00016 0.00035 -0.00019 0.00018 0.00001 0.00009 0.00003 -0.00013 0.00008 -0.00003 -0.00005 -0.00021 -0.00002 0.00023 0.00049 0.00037 0.00000 -0.00053 -0.00016 -0.00018 -0.00014 -0.00005 0.00019 0.00011 0.00016 -0.00027 -0.00010 -0.00011 -0.00011 0.00031 0.00006 -0.00004 -0.00712 -0.00727 -0.00726 0.00361 0.00360 0.00354 0.00450 0.00449 0.00443 -0.00022 -0.00001 -0.00105 -0.00084 0.00000 -0.00003 0.00008 0.00005 0.00001 -0.00011 -0.00007 -0.00019 -0.00119 -0.00111 -0.00111 -0.00102 -0.00002 0.00003 0.00021 0.00026 0.00003 -0.00006 -0.00020 -0.00029 -0.00226 -0.00200 -0.00220 -0.00202 -0.00177 -0.00196 -0.00049 -0.00092 -0.00027 -0.00046 -0.00088 -0.00023 -0.00091 -0.00133 -0.00068 0.00001 -0.00004 0.00004 -0.00001 -0.00002 0.00007 0.00009 0.00019 0.00009 0.00008 0.00001 0.00000 0.00029 0.00008 0.00030 0.00009 2.77961 1.87232 2.40841 2.78513 2.63728 1.92881 2.69387 2.69095 2.77409 2.68806 2.68092 2.86775 2.91473 2.08681 2.09030 2.65759 2.07096 2.66260 2.07293 2.07282 2.07224 2.58380 2.07974 2.08357 2.09254 2.81463 2.07621 2.08631 2.08672 2.09328 1.88511 2.11827 2.07642 2.08344 2.05347 2.15675 2.07296 2.05722 2.11083 2.11498 1.96211 1.88826 1.89659 1.90992 1.90056 1.90574 2.11031 2.09318 2.07969 2.11626 2.07672 2.09020 2.11748 2.07927 2.08643 2.11161 2.08397 2.08761 2.23202 2.03781 2.01335 1.95214 1.83480 1.94611 1.91421 1.91158 1.90313 2.09958 2.12310 2.06050 2.11382 2.16331 2.00605 1.94701 1.94722 1.93626 1.88714 1.87167 1.87102 1.20537 -3.00162 -0.94182 -1.43300 2.73913 0.67198 1.81713 -0.29392 -2.36107 0.04760 -3.09564 3.08023 -0.06302 -0.00047 3.13693 -3.13918 -0.00179 0.00046 -3.13661 3.13932 0.00225 0.00013 -3.14087 -3.13856 0.00362 0.00570 -3.13520 -3.11730 0.02499 -0.00569 3.13483 3.11727 -0.02540 -2.66200 -0.54925 1.53562 0.49880 2.61155 -1.58676 -1.09487 -3.12344 1.07177 1.00370 -1.02487 -3.11284 3.08562 1.05705 -1.03092 -0.00269 3.13820 -3.14012 0.00077 0.00271 -3.13781 3.13974 -0.00078 -3.13891 -0.00030 0.00211 3.14072 -0.00487 3.13843 3.13960 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000049 0.006617 0.001853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.674693e-06 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 15 15 15 12 30 14 6 14 23 7 8 11 9 10 15 12 16 17 9 18 10 19 20 21 13 22 24 25 14 26 27 28 29 1.4711 0.9906 1.2747 1.4739 1.3953 1.0207 1.4256 1.424 1.4678 1.4224 1.4186 1.5175 1.5426 1.1042 1.1061 1.4064 1.0959 1.409 1.0969 1.0968 1.0965 1.3673 1.1005 1.1025 1.1073 1.4895 1.0987 1.104 1.1042 1.1077 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0002|-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 12 6 6 14 7 7 8 9 9 10 3 3 3 12 12 16 4 4 9 4 4 10 5 5 7 5 5 8 4 4 13 1 1 1 6 6 24 11 11 14 2 2 3 5 5 5 27 27 28 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 30 14 23 23 8 11 11 10 15 15 12 16 17 16 17 17 9 18 18 10 19 19 7 20 20 8 21 21 13 22 22 6 24 25 24 25 25 14 26 26 3 13 13 27 28 29 28 29 29 108.0051 121.3959 118.9287 119.3907 117.639 123.5808 118.78 117.8752 120.9373 121.179 112.3991 108.1945 108.6449 109.4378 108.9203 109.1956 120.9222 119.94 119.1374 121.2637 118.9766 119.7591 121.3175 119.1313 119.5512 120.9816 119.4041 119.6143 127.8975 116.7589 115.3436 111.8209 105.1048 111.5036 109.7066 109.5347 109.0516 120.3052 121.6474 118.0472 121.1067 123.9395 114.9537 111.5613 111.5735 110.946 108.1071 107.2352 107.2035 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 30 30 30 14 14 14 23 23 23 6 6 23 23 8 8 11 11 7 7 11 11 7 7 8 8 10 10 15 15 9 9 15 15 9 9 9 10 10 10 3 3 3 16 16 16 17 17 17 4 4 18 18 4 4 19 19 4 4 22 22 11 11 26 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 12 12 12 6 6 6 6 6 6 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 6 24 25 12 16 17 12 16 17 2 13 2 13 9 18 9 18 10 19 10 19 13 22 13 22 7 20 7 20 8 21 8 21 27 28 29 27 28 29 1 24 25 1 24 25 1 24 25 5 20 5 20 5 21 5 21 14 26 14 26 2 3 2 69.4703 -171.5633 -53.5462 -82.3118 156.7343 38.2989 103.8561 -17.0977 -135.5331 2.7399 -177.3665 176.544 -3.5624 -0.0264 179.7349 -179.8667 -0.1054 0.0256 -179.7085 179.8738 0.1397 0.076 -179.8952 -179.7626 0.2662 0.3281 -179.6351 -178.62 1.4168 -0.3278 179.6159 178.6175 -1.4387 -152.392 -31.3551 88.1105 28.6949 149.7318 -90.8026 -62.7034 -178.9077 61.4235 57.534 -58.6703 -178.3391 176.8447 60.6404 -59.0285 -0.155 179.8081 -179.9181 0.0449 0.1566 -179.7871 179.8886 -0.0551 -179.8512 -0.0216 0.1203 179.9499 -0.2957 179.814 179.8687 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,9,10,7,8,11,13,6,12,5,4,14,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:30OO1NC3C3CC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s4;s5s7;s5s8;s4;s1s6;s11;s2s3s13;s5;s6;s6;s7;s8;s9;s10;s11;s3;s12;s12;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.448806 0.000000 2.837149 2.323812 0.000000 7.000580 4.255859 4.828000 0.000000 9.400209 7.066233 7.426927 2.810528 0.000000 2.392003 2.893183 1.445660 6.201716 8.852609 0.000000 7.250657 5.132161 5.126295 1.405369 2.415950 6.563882 0.000000 8.091498 5.105070 6.044149 1.405330 2.415904 7.358529 2.415874 0.000000 8.493122 6.493089 6.489593 2.434042 1.394882 7.932182 1.394866 2.789677 0.000000 9.221377 6.471652 7.236534 2.433963 1.394774 8.601315 2.789614 1.394831 2.415904 0.000000 5.917420 2.822268 3.625962 1.433783 4.244311 4.918199 2.467996 2.467750 3.747048 3.746836 0.000000 1.421661 3.544109 2.439917 6.860534 9.479249 1.520394 7.312232 7.902415 8.644880 9.149502 5.596718 0.000000 4.748339 2.387885 2.383024 2.445617 5.109396 3.765470 2.922718 3.690337 4.308054 4.861623 1.341685 4.518337 0.000000 3.872784 1.226642 1.384717 3.803381 6.554316 2.486888 4.404662 4.899639 5.794081 6.178706 2.452671 3.294941 1.492054 0.000000 10.754872 8.557459 8.858576 4.301792 1.491264 10.293656 3.781566 3.781721 2.499779 2.500018 5.735576 10.907769 6.572637 8.030754 0.000000 2.633824 3.852487 2.047562 6.820283 9.356845 1.094850 6.989881 8.065968 8.321813 9.244116 5.627556 2.162541 4.388026 3.296267 10.758165 0.000000 3.345090 2.611628 2.085074 6.410261 9.149667 1.094563 6.914865 7.487754 8.306572 8.789178 5.043079 2.161195 4.066274 2.638328 10.618262 1.782523 0.000000 6.699005 5.007868 4.564327 2.188383 3.378627 5.992337 1.086524 3.420034 2.120856 3.874789 2.737739 6.833262 2.683564 4.096816 4.620029 6.278255 6.422641 0.000000 8.212084 4.922723 6.233309 2.170559 3.393453 7.435685 3.410184 1.088096 3.877589 2.142406 2.706394 7.888471 4.010185 4.972406 4.641361 8.247446 7.456038 4.338480 0.000000 8.877420 7.247404 6.954772 3.412584 2.161458 8.389552 2.147833 3.876364 1.086754 3.405009 4.614094 9.142358 4.961224 6.434022 2.717607 8.655313 8.835734 2.419624 4.964313 0.000000 10.088698 7.212661 8.163747 3.412296 2.161835 9.492416 3.876396 2.147405 3.405369 1.086839 4.613458 9.978475 5.801945 7.042970 2.718738 10.188482 9.632318 4.961595 2.450514 4.310682 0.000000 6.260689 2.515645 4.004428 2.148527 4.824647 5.104916 3.400863 2.667813 4.566908 4.050611 1.086940 5.725716 2.109259 2.653788 6.292349 5.932857 5.025933 3.776731 2.468411 5.509750 4.734843 0.000000 2.892346 3.211322 1.015960 4.818936 7.199226 2.113070 4.843954 6.124888 6.139238 7.193090 3.835983 2.969536 2.496150 2.085686 8.568750 2.285292 2.940630 4.132522 6.476087 6.468764 8.179025 4.448331 0.000000 2.047662 4.335426 3.388320 7.906182 10.554005 2.162557 8.374809 8.931618 9.717259 10.201052 6.607363 1.093815 5.550535 4.248809 11.989234 2.517823 2.499579 7.876322 8.870094 10.206460 11.014950 6.660887 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0.51360 0.25961 0.51382 0.26006 0.51133 0.24845 0.49873 0.17050 3.2131 2.3591 1.0940 4.1336 -85.3726 -91.2333 -91.0394 0.9526 -8.6819 7.1482 3.8425 -2.0182 -1.8243 0.9526 -8.6819 7.1482 110.4495 1.0620 2.2585 42.5266 -38.1312 35.2361 5.0325 -5.4992 4.5989 -7.1122 -6818.5002 -607.1733 -306.9199 344.1744 -276.0562 -7.4303 13.0127 -9.9399 -5.5979 -1389.0583 -1249.4078 -144.9574 125.4109 -30.6631 8.0827 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 0 190.13389999999993 AuxInfo=1/0/N:15,9,10,7,8,11,13,6,12,5,4,14,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:30OO1NC3C3CC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s4;s5s7;s5s8;s4;s1s6;s11;s2s3s13;s5;s6;s6;s7;s8;s9;s10;s11;s3;s12;s12;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.349503 0.000000 3.007153 2.325877 0.000000 7.318735 4.357628 4.980037 0.000000 9.950498 7.226660 7.725463 2.878302 0.000000 2.496151 2.827156 1.473851 6.340940 9.140560 0.000000 7.664773 5.338437 5.393986 1.425583 2.465923 6.847792 0.000000 8.453254 5.131469 6.179397 1.424038 2.460825 7.452439 2.437966 0.000000 8.997679 6.687690 6.792888 2.463877 1.422429 8.250683 1.406369 2.809429 0.000000 9.680290 6.527972 7.434448 2.468961 1.418636 8.761662 2.817209 1.408995 2.433673 0.000000 6.091974 2.893739 3.693620 1.467833 4.345207 4.972669 2.549827 2.488999 3.829386 3.794133 0.000000 1.471144 3.351957 2.506863 7.010771 9.803887 1.542552 7.576912 8.047433 8.964087 9.367941 5.638052 0.000000 4.957644 2.442041 2.432884 2.547488 5.321421 3.820072 3.098125 3.791474 4.501281 5.007183 1.367319 4.591569 0.000000 3.952399 1.274745 1.395311 3.885572 6.735496 2.502353 4.582801 4.951412 5.982289 6.272609 2.478577 3.282368 1.489451 0.000000 11.390500 8.741834 9.204270 4.395652 1.517546 10.632163 3.856249 3.855284 2.558461 2.558239 5.862478 11.296193 6.817811 8.245276 0.000000 2.731097 3.852494 2.099508 7.040950 9.754953 1.104242 7.383169 8.233964 8.763367 9.493356 5.751143 2.175434 4.502579 3.360708 11.216008 0.000000 3.436078 2.570368 2.106666 6.476044 9.319901 1.106092 7.144476 7.461226 8.543566 8.813274 5.054735 2.170113 4.080758 2.661286 10.823825 1.801656 0.000000 7.046700 5.245834 4.835878 2.189223 3.449345 6.308800 1.095886 3.438417 2.163261 3.912942 2.797782 7.081739 2.826095 4.281795 4.721035 6.722028 6.726620 0.000000 8.489921 4.845072 6.278013 2.178231 3.450345 7.415599 3.433245 1.096944 3.906360 2.173217 2.682138 7.937859 4.048831 4.943791 4.730226 8.285026 7.297791 4.349071 0.000000 9.426515 7.493014 7.312744 3.452788 2.178398 8.785337 2.168535 3.906265 1.096848 3.428722 4.715035 9.520717 5.177669 6.665290 2.758176 9.193441 9.163864 2.480930 5.003195 0.000000 10.558972 7.232427 8.347137 3.456425 2.177710 9.622224 3.913722 2.171323 3.430889 1.096543 4.659882 10.185337 5.944470 7.120600 2.764168 10.401113 9.603399 5.009473 2.495334 4.339465 0.000000 6.258323 2.493503 3.982471 2.195517 4.914177 5.042687 3.504702 2.662204 4.659348 4.069726 1.100523 5.602935 2.090198 2.606312 6.404721 5.943997 4.933992 3.879758 2.383853 5.628514 4.739132 0.000000 3.252366 3.232163 1.020684 5.020352 7.586727 2.160877 5.158090 6.338600 6.513551 7.485044 3.930877 3.157873 2.567268 2.094408 9.013766 2.335408 2.936100 4.427138 6.605822 6.894175 8.468022 4.462251 0.000000 2.055513 4.156815 3.448575 8.046620 10.864299 2.177608 8.644339 9.048789 10.037811 10.390942 6.645298 1.102520 5.621094 4.248085 12.363132 2.498856 2.504721 8.147442 8.880065 10.598137 11.183298 6.533631 4.075699 0.000000 2.141152 2.825098 2.776361 6.602423 9.404655 2.178936 7.326277 7.503542 8.693683 8.846876 5.213303 1.107271 4.374474 3.065770 10.902194 3.089544 2.493887 6.975541 7.287194 9.344102 9.591861 5.017448 3.591253 1.799605 0.000000 5.016601 3.390532 2.611466 2.854118 5.293818 4.084597 2.864271 4.251435 4.233520 5.274091 2.157085 4.914335 1.098661 2.228091 6.719366 4.543301 4.544970 2.224455 4.738346 4.702110 6.301268 3.091272 2.296024 5.957851 4.896713 0.000000 11.939182 9.170241 9.838866 4.917491 2.180196 11.235978 4.617394 4.111372 3.436511 2.721125 6.351322 11.812530 7.421157 8.793971 1.104031 11.892562 11.390776 5.559825 4.810966 3.759582 2.513918 6.749723 9.730291 12.872883 11.329543 7.439380 0.000000 11.530944 9.253054 9.490779 4.914230 2.180503 10.947122 4.114894 4.607595 2.729728 3.427172 6.365479 11.574042 7.177820 8.642796 1.104236 11.474086 11.240304 4.805267 5.556063 2.525243 3.751474 7.022842 9.201719 12.660090 11.234454 6.932510 1.787738 0.000000 11.990555 9.181202 9.627566 4.890104 2.175275 11.045253 4.341489 4.354785 3.077421 3.096822 6.329888 11.829053 7.266440 8.684046 1.107704 11.582560 11.177373 5.159748 5.190604 3.175413 3.215168 6.863290 9.419705 12.876443 11.479294 7.152956 1.780617 1.780418 0.000000 0.990634 4.091098 2.732754 6.559384 9.105861 2.741887 6.842344 7.711186 8.143156 8.887729 5.422463 2.011608 4.313122 3.531657 10.522908 3.114399 3.729295 6.226640 7.817297 8.554707 9.782866 5.684033 2.863630 2.875295 2.358394 4.308222 11.067581 10.627538 11.157920 0.000000 2.0293358 0.1737401 0.1666398 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6150 LenP2D= 20135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.77D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.263852043635 -670.234184088012 0.029667955623 -670.463320767288 -0.229136679276 -670.544855898128 -0.081535130840 -670.582256336047 -0.037400437918 -670.584709551793 -0.002453215746 -670.584834961177 -0.000125409385 -670.584888287659 -0.000053326482 -670.584892638597 -0.000004350937 -670.584836057263 0.000056581333 -670.584835758360 0.000000298904 -670.584836263757 -0.000000505398 -670.584836282648 -0.000000018891 -670.584836306636 -0.000000023987 -670.584836307390 -0.000000000754 -670.584836307428 -0.000000000038 -670.584836307441 -0.000000000013 -670.584836307 17 6.683062061831e+02 -3.357179918902e+03 1.121566575600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773305. IVT= 118330 IEndB= 118330 NGot= 4160749568 MDV= 4027941044 LenX= 4027941044 LenY= 4027908203 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26414891e+00 9.28161024e-01 4.30421686e-01 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 8 8 7 6 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 1 -0.017389730 0.029124605 -0.010776244 -0.023315868 -0.055447181 -0.007388180 -0.000276674 0.002716684 0.000484230 0.006512637 0.003229519 0.001004191 0.015955139 0.005215974 -0.003986260 -0.005246218 -0.008885879 0.005979105 0.006301620 0.011597774 0.005748424 0.002045623 -0.009123892 -0.001818034 -0.010182136 0.003989267 0.004267989 -0.003734035 -0.008629499 -0.004482297 0.005009174 -0.007993609 -0.003430819 -0.005317418 -0.013211086 0.002979402 -0.026190888 -0.002306952 0.002292043 0.031412505 0.051600630 0.007009547 0.006789833 0.004040084 -0.003560399 -0.008015039 0.002961615 0.002564148 0.000106786 -0.006431947 0.002915232 -0.007253315 -0.000139064 0.002342165 -0.004368301 -0.004833900 -0.001707482 0.003388928 0.005277241 0.002117771 0.005371830 -0.001981408 -0.002913068 -0.007666544 -0.006231786 -0.002059697 0.004923524 0.001576326 0.002921501 -0.005854971 0.001582139 -0.000410647 0.003036912 -0.012539969 -0.001043375 0.004676157 0.008444385 0.000781648 0.004533513 -0.003190583 -0.003120325 0.002006772 0.005698302 0.002392068 0.007179684 -0.000981271 0.005009628 0.015560502 0.004873482 -0.004112265 0.055447181 0.011529790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -670.601952504727 -670.602550037149 -0.000597532422 -670.602531477388 0.000018559761 -670.602554154268 -0.000022676880 -670.602656001533 -0.000101847265 -670.602654844218 0.000001157315 -670.602656335913 -0.000001491695 -670.602656369451 -0.000000033539 -670.602656399013 -0.000000029561 -670.602656401484 -0.000000002471 -670.602656401644 -0.000000000160 -670.602656401645 -0.000000000001 -670.602656402 12 6.672438400421e+02 -3.320815911045e+03 1.104134180415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773305. IVT= 118330 IEndB= 118330 NGot= 4160749568 MDV= 4027941044 LenX= 4027941044 LenY= 4027908203 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= 16290 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 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 V V -18.755284 -18.726776 -14.030459 -9.999716 -9.939201 -9.935088 -9.927854 -9.925108 -9.920422 -9.916523 -9.914953 -9.914448 -9.913830 -9.912182 -9.901044 -0.940206 -0.921477 -0.840975 -0.791547 -0.737800 -0.700484 -0.684244 -0.675329 -0.633315 -0.589998 -0.562259 -0.550192 -0.531500 -0.513557 -0.468122 -0.460819 -0.446831 -0.427484 -0.419652 -0.413104 -0.399635 -0.381877 -0.381713 -0.375315 -0.364701 -0.354026 -0.350322 -0.343232 -0.339353 -0.331076 -0.327106 -0.313431 -0.301551 -0.274177 -0.265700 -0.236117 -0.229886 -0.210059 -0.205308 -0.200598 -0.092699 -0.046949 -0.017324 0.033247 0.039336 0.060152 0.080175 0.091848 0.098656 0.102161 0.106047 0.117857 0.120988 0.131397 0.139364 0.145568 0.149472 0.156678 0.163690 0.168562 0.169229 0.177759 0.184397 0.198720 0.209206 0.214251 0.231625 0.239143 0.244739 0.250107 0.262506 0.264076 0.272131 0.277693 0.292030 0.302549 0.309117 0.313541 0.316246 0.328638 0.336882 0.341496 0.343673 0.350521 0.361083 0.363971 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1.356396 1.187076 1.206117 1.552888 1.382766 1.322691 1.321493 1.284012 0.966402 1.154563 1.379388 1.691715 1.373471 1.295955 1.396326 1.364059 1.075738 1.733139 1.527514 1.376916 1.912051 1.289043 1.131597 2.132252 2.050339 1.450745 2.289511 1.526532 1.360840 1.706594 1.423309 1.756589 1.413677 1.130753 1.202519 1.602809 1.382110 1.348831 1.281600 1.301991 1.131504 1.483114 1.258796 1.359018 1.253682 1.120884 1.120168 1.533378 1.203560 1.127709 1.363393 1.377093 1.293725 1.419795 1.410458 1.853829 1.372420 1.256668 1.180996 1.285676 1.545689 1.287267 1.525487 1.382645 1.447926 1.592500 1.427974 1.542833 2.026031 1.712086 2.160059 1.864648 2.117318 1.902497 1.934978 1.917489 1.940650 2.037384 1.879478 2.203737 1.562210 2.283887 2.018986 1.850934 1.938855 1.839319 1.771053 2.912863 1.565125 2.023182 2.651305 2.264201 2.167830 2.777587 3.251609 2.432037 2.020811 2.300424 2.170508 2.720396 2.407363 2.686191 2.190858 2.690160 2.363217 2.829892 2.751654 2.960272 2.832916 3.070686 2.953519 2.831059 3.017123 2.901521 2.828752 2.789574 2.997403 2.803245 2.987960 2.674704 2.640804 2.700628 2.680569 2.631389 2.825458 2.772296 2.585899 2.810845 2.865839 2.614664 2.755298 2.744341 2.958662 3.133340 3.297333 4.778195 5.129821 57.411849 57.407625 57.409002 57.408445 57.407659 57.404480 57.380301 57.390189 57.388334 57.398121 57.396503 57.380510 80.073589 105.852948 105.844450 6.672438400421D+02 PT1181.900S Fri May 5 15:00:26 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 30 O O N C 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 H -0.429219 -0.237790 -0.410725 0.485841 0.462274 -0.393050 -0.373476 -0.400411 -0.424265 -0.410139 -0.257548 -0.316390 -0.400496 0.228626 -0.810000 0.231566 0.240853 0.229691 0.242653 0.239422 0.240885 0.275270 0.303949 0.222718 0.226018 0.209849 0.226785 0.226118 0.240221 0.330770 0.00000 -9.93509 -9.92785 -9.92511 -9.92042 -9.91652 -9.91495 -9.91445 -9.91383 -9.91218 -9.90104 -0.94021 -0.92148 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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|V|V -18.75528 -18.72678 -14.03046 -9.99972 -9.93920 -9.93509 -9.92785 -9.92511 -9.92042 -9.91652 -9.91495 -9.91445 -9.91383 -9.91218 -9.90104 -0.94021 -0.92148 -0.84097 -0.79155 -0.73780 -0.70048 -0.68424 -0.67533 -0.63332 -0.59000 -0.56226 -0.55019 -0.53150 -0.51356 -0.46812 -0.46082 -0.44683 -0.42748 -0.41965 -0.41310 -0.39963 -0.38188 -0.38171 -0.37531 -0.36470 -0.35403 -0.35032 -0.34323 -0.33935 -0.33108 -0.32711 -0.31343 -0.30155 -0.27418 -0.26570 -0.23612 -0.22989 -0.21006 -0.20531 -0.20060 -0.09270 -0.04695 -0.01732 0.03325 0.03934 0.06015 0.08018 0.09185 0.09866 0.10216 0.10605 0.11786 0.12099 0.13140 0.13936 0.14557 0.14947 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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 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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|30 H 1S|2S 1.13237 0.85949 0.94765 0.90725 1.09060 1.02066 1.32006 0.33498 0.30875 0.52852 1.13251 0.85921 0.97128 0.85910 1.29614 1.03333 1.04892 0.45334 0.25665 0.37449 1.15919 0.83113 0.82338 0.72195 0.95981 1.00851 1.13290 0.12553 0.21517 0.43564 1.17436 0.81396 0.75706 0.41770 0.90916 0.89366 0.80294 -0.12394 -0.24793 0.11888 1.17445 0.81404 0.76074 0.39195 0.90212 0.88727 0.77175 -0.11846 -0.14980 0.13023 1.17432 0.81427 0.73717 0.60470 0.76783 0.95757 0.91206 0.05838 0.21134 0.12232 1.17438 0.81400 0.75203 0.55578 0.92940 0.89635 0.78422 0.11652 0.12519 0.22266 1.17441 0.81400 0.75459 0.55649 0.92309 0.90335 0.77733 0.08541 0.17321 0.22582 1.17439 0.81402 0.75101 0.55605 0.91614 0.90561 0.78995 0.06280 0.18912 0.22974 1.17439 0.81404 0.75052 0.56023 0.92594 0.89376 0.79398 0.13240 0.12124 0.22911 1.17444 0.81391 0.76154 0.54749 0.91751 0.92093 0.75230 -0.01839 0.17048 0.20275 1.17443 0.81428 0.74747 0.59248 0.96037 0.72435 0.89474 0.21399 0.05909 0.13377 1.17435 0.81401 0.74715 0.56009 0.90221 0.90133 0.81758 0.07034 0.15124 0.25086 1.17455 0.81407 0.78979 0.22614 0.89786 0.82983 0.75831 0.07822 0.04975 0.14018 1.17419 0.81433 0.72354 0.73092 0.87365 0.93103 0.92774 0.15038 0.24276 0.23641 0.51299 0.26501 0.50672 0.25550 0.51790 0.26053 0.51513 0.24879 0.51604 0.25293 0.51586 0.25075 0.50827 0.22499 0.49724 0.20252 0.51615 0.26315 0.51222 0.25302 0.51620 0.27793 0.50969 0.26241 0.50966 0.26319 0.50598 0.25476 0.48933 0.17309 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 30 O O N C 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 H -0.450353 -0.284974 -0.413200 0.484164 0.435711 -0.359971 -0.370515 -0.387701 -0.388840 -0.395632 -0.242963 -0.314973 -0.389164 0.241300 -0.804960 0.222000 0.237783 0.221575 0.236084 0.231039 0.233385 0.266742 0.300238 0.220703 0.234758 0.205866 0.227903 0.227142 0.239268 0.337585 0.00000 1.47976676e+00 8.84750460e-01 7.23369408e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7612 2.2488 1.8386 4.7523 -86.4793 -89.3311 -90.7324 1.6039 -9.7431 5.5424 2.3683 -0.4835 -1.8848 1.6039 -9.7431 5.5424 168.1835 -7.4972 10.5934 37.9151 -50.7242 47.9575 -3.8576 -5.4537 7.6038 -0.8227 -7543.4098 -554.1679 -282.0567 432.2181 -310.2301 -13.8360 -15.3527 -14.4323 -27.5010 -1445.2084 -1333.6322 -132.1006 100.7213 -29.9621 -10.5668 0 -670.6026564 8.036E-9 9.585E-5 1.760772,-0.359451,-1.4013209,1.1924297,-7.2437696,4.1206195 C01 [X(C12H15N1O2)] 1.4797668 0.8847505 0.7233694 @ -0.000236250 -0.000197581 -0.000127934 0.000010674 0.000066496 0.000063124 -0.000304079 0.000285159 0.000123360 0.000172238 0.000112449 0.000036340 0.000130043 0.000055446 -0.000018714 0.000104897 -0.000031835 -0.000151707 0.000077708 0.000098994 0.000035645 -0.000019668 -0.000072164 -0.000028496 -0.000130726 -0.000116105 -0.000017482 -0.000135740 0.000002945 0.000008512 -0.000032979 -0.000025490 -0.000019823 0.000110491 0.000132749 0.000076651 -0.000197710 -0.000029631 0.000006689 0.000283771 -0.000206213 -0.000184642 0.000007128 0.000013088 -0.000067471 -0.000019428 0.000033638 0.000009344 -0.000032126 -0.000038764 -0.000016245 -0.000072504 -0.000038959 0.000003545 0.000000137 -0.000008375 0.000018140 0.000011848 0.000037289 0.000005387 0.000029891 -0.000016510 -0.000015939 -0.000016632 -0.000037219 -0.000005050 0.000095738 -0.000037830 0.000051440 -0.000035623 -0.000013392 0.000081684 -0.000016231 -0.000043839 -0.000033509 0.000046179 0.000031251 0.000002984 -0.000015271 -0.000053437 0.000021563 -0.000025447 0.000014690 0.000021524 0.000001383 0.000012045 0.000032375 0.000208291 0.000071107 0.000088702 190.13389999999993 AuxInfo=1/0/N:15,9,10,7,8,11,13,6,12,5,4,14,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:30OO1NC3C3CC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s4;s5s7;s5s8;s4;s1s6;s11;s2s3s13;s5;s6;s6;s7;s8;s9;s10;s11;s3;s12;s12;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000035447 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,9,10,7,8,11,13,6,12,5,4,14,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:30OO1NC3C3CC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s4;s5s7;s5s8;s4;s1s6;s11;s2s3s13;s5;s6;s6;s7;s8;s9;s10;s11;s3;s12;s12;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14800.inp" -scrdir="/scratch/" chk=000035447-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035447 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 16 16 14 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 0 0 2 0 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 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 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| 0.000338 0.000093 0.143436 0.031593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.118230e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 878.8352358871 180 420 180 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 30 30 30 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 0 190.13389999999993 AuxInfo=1/0/N:15,9,10,7,8,11,13,6,12,5,4,14,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:30OO1NC3C3CC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s4;s5s7;s5s8;s4;s1s6;s11;s2s3s13;s5;s6;s6;s7;s8;s9;s10;s11;s3;s12;s12;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.349503 0.000000 3.007153 2.325877 0.000000 7.318735 4.357628 4.980037 0.000000 9.950498 7.226660 7.725463 2.878302 0.000000 2.496150 2.827157 1.473851 6.340940 9.140561 0.000000 7.664772 5.338436 5.393986 1.425583 2.465924 6.847792 0.000000 8.453255 5.131469 6.179398 1.424039 2.460825 7.452440 2.437967 0.000000 8.997679 6.687689 6.792888 2.463877 1.422429 8.250683 1.406369 2.809429 0.000000 9.680289 6.527971 7.434447 2.468961 1.418636 8.761662 2.817210 1.408994 2.433673 0.000000 6.091973 2.893739 3.693619 1.467834 4.345207 4.972669 2.549827 2.489000 3.829387 3.794133 0.000000 1.471143 3.351957 2.506863 7.010771 9.803887 1.542552 7.576912 8.047433 8.964087 9.367941 5.638052 0.000000 4.957644 2.442040 2.432884 2.547488 5.321422 3.820072 3.098126 3.791475 4.501281 5.007183 1.367319 4.591569 0.000000 3.952399 1.274745 1.395312 3.885572 6.735496 2.502353 4.582801 4.951413 5.982289 6.272608 2.478576 3.282368 1.489451 0.000000 11.390500 8.741834 9.204271 4.395652 1.517546 10.632164 3.856250 3.855284 2.558462 2.558239 5.862479 11.296194 6.817812 8.245276 0.000000 2.731097 3.852494 2.099508 7.040949 9.754953 1.104243 7.383169 8.233964 8.763367 9.493356 5.751142 2.175433 4.502578 3.360708 11.216008 0.000000 3.436077 2.570368 2.106666 6.476045 9.319901 1.106092 7.144476 7.461227 8.543566 8.813274 5.054735 2.170113 4.080758 2.661287 10.823826 1.801657 0.000000 7.046700 5.245834 4.835879 2.189223 3.449345 6.308801 1.095886 3.438418 2.163261 3.912941 2.797783 7.081740 2.826096 4.281795 4.721035 6.722029 6.726621 0.000000 8.489920 4.845072 6.278013 2.178231 3.450345 7.415599 3.433245 1.096944 3.906360 2.173217 2.682139 7.937860 4.048832 4.943791 4.730226 8.285026 7.297792 4.349070 0.000000 9.426515 7.493014 7.312744 3.452789 2.178398 8.785338 2.168536 3.906266 1.096848 3.428722 4.715036 9.520717 5.177670 6.665290 2.758177 9.193441 9.163865 2.480930 5.003196 0.000000 10.558972 7.232427 8.347137 3.456425 2.177711 9.622225 3.913723 2.171323 3.430890 1.096543 4.659882 10.185337 5.944471 7.120600 2.764169 10.401113 9.603400 5.009473 2.495334 4.339466 0.000000 6.258323 2.493503 3.982471 2.195517 4.914177 5.042687 3.504701 2.662204 4.659347 4.069726 1.100523 5.602935 2.090198 2.606312 6.404721 5.943997 4.933992 3.879758 2.383853 5.628514 4.739132 0.000000 3.252366 3.232163 1.020683 5.020351 7.586727 2.160877 5.158090 6.338600 6.513550 7.485044 3.930876 3.157872 2.567267 2.094408 9.013766 2.335408 2.936100 4.427139 6.605822 6.894176 8.468022 4.462251 0.000000 2.055513 4.156815 3.448575 8.046620 10.864299 2.177608 8.644338 9.048790 10.037810 10.390941 6.645297 1.102520 5.621093 4.248085 12.363132 2.498856 2.504721 8.147442 8.880065 10.598137 11.183298 6.533631 4.075699 0.000000 2.141152 2.825098 2.776362 6.602423 9.404655 2.178937 7.326276 7.503542 8.693683 8.846875 5.213302 1.107272 4.374473 3.065770 10.902194 3.089544 2.493887 6.975542 7.287194 9.344102 9.591861 5.017448 3.591253 1.799605 0.000000 5.016601 3.390532 2.611466 2.854118 5.293819 4.084598 2.864271 4.251436 4.233520 5.274091 2.157085 4.914335 1.098662 2.228091 6.719366 4.543301 4.544970 2.224455 4.738346 4.702111 6.301268 3.091272 2.296024 5.957851 4.896713 0.000000 11.939182 9.170240 9.838866 4.917491 2.180195 11.235979 4.617394 4.111372 3.436511 2.721125 6.351322 11.812530 7.421157 8.793971 1.104031 11.892562 11.390776 5.559825 4.810965 3.759583 2.513918 6.749723 9.730291 12.872883 11.329543 7.439380 0.000000 11.530943 9.253053 9.490779 4.914230 2.180503 10.947122 4.114894 4.607594 2.729728 3.427172 6.365479 11.574042 7.177820 8.642796 1.104236 11.474085 11.240304 4.805266 5.556063 2.525243 3.751474 7.022842 9.201719 12.660089 11.234453 6.932510 1.787738 0.000000 11.990554 9.181202 9.627566 4.890104 2.175275 11.045253 4.341489 4.354785 3.077421 3.096822 6.329888 11.829052 7.266440 8.684046 1.107703 11.582560 11.177373 5.159747 5.190603 3.175412 3.215167 6.863289 9.419705 12.876443 11.479294 7.152956 1.780616 1.780419 0.000000 0.990634 4.091098 2.732754 6.559384 9.105861 2.741887 6.842344 7.711186 8.143156 8.887729 5.422463 2.011608 4.313122 3.531658 10.522909 3.114399 3.729295 6.226640 7.817297 8.554708 9.782867 5.684034 2.863630 2.875295 2.358395 4.308221 11.067582 10.627537 11.157919 0.000000 C12H15NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,9,10,7,8,11,13,6,12,5,4,14,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:30OO1NC3C3CC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s4;s5s7;s5s8;s4;s1s6;s11;s2s3s13;s5;s6;s6;s7;s8;s9;s10;s11;s3;s12;s12;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0293360 0.1737401 0.1666398 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= 7260 NPrTT= 36945 LenC2= 6150 LenP2D= 20135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.77D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.301210335038 -670.209521383191 0.091688951846 -670.467047756566 -0.257526373375 -670.564483541453 -0.097435784887 -670.598943043362 -0.034459501909 -670.602385406838 -0.003442363476 -670.602564900465 -0.000179493627 -670.602623669971 -0.000058769506 -670.602631085104 -0.000007415133 -670.602638182631 -0.000007097527 -670.602637691611 0.000000491020 -670.602638364725 -0.000000673114 -670.602638366068 -0.000000001343 -670.602638397064 -0.000000030996 -670.602638398226 -0.000000001162 -670.602638398316 -0.000000000090 -670.602638398309 0.000000000007 -670.602638398 17 6.672438690202e+02 -3.320815842510e+03 1.104134099204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773605. IVT= 118630 IEndB= 118630 NGot= 4160749568 MDV= 4027940744 LenX= 4027940744 LenY= 4027907903 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663899. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.39D-15 1.08D-09 XBig12= 7.61D+02 2.30D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 1.66D+02 2.78D+00. 90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 5.23D-01 7.73D-02. 90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 1.56D-04 1.26D-03. 57 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 2.31D-08 2.08D-05. 6 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 2.26D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 4.16D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 425 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.660 -1.539 133.373 14.579 11.494 79.854 482.131 11.074 285.945 36.567 38.186 124.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT896.400S Fri May 5 15:02:41 2017 -18.75529 -18.72678 -14.03045 -9.99971 -9.93920 -9.93508 -9.92786 -9.92511 -9.92043 -9.91653 -9.91496 -9.91445 -9.91384 -9.91218 -9.90105 -0.94021 -0.92148 -0.84097 -0.79155 -0.73780 -0.70048 -0.68424 -0.67533 -0.63332 -0.59000 -0.56226 -0.55019 -0.53150 -0.51356 -0.46812 -0.46082 -0.44683 -0.42748 -0.41965 -0.41310 -0.39963 -0.38188 -0.38171 -0.37531 -0.36470 -0.35403 -0.35032 -0.34323 -0.33935 -0.33108 -0.32711 -0.31343 -0.30155 -0.27418 -0.26570 -0.23612 -0.22989 -0.21006 -0.20531 -0.20061 -0.09270 -0.04695 -0.01732 0.03325 0.03933 0.06015 0.08017 0.09184 0.09865 0.10216 0.10604 0.11785 0.12098 0.13139 0.13936 0.14556 0.14947 0.15668 0.16369 0.16856 0.16923 0.17776 0.18439 0.19871 0.20920 0.21425 0.23162 0.23915 0.24474 0.25010 0.26248 0.26408 0.27213 0.27770 0.29205 0.30254 0.30911 0.31354 0.31622 0.32863 0.33689 0.34149 0.34366 0.35051 0.36105 0.36396 0.38001 0.38284 0.39016 0.39446 0.40255 0.40724 0.41701 0.42661 0.42812 0.43411 0.44272 0.47179 0.48143 0.48658 0.49599 0.50476 0.53809 0.56181 0.57287 0.58475 0.59959 0.63080 0.65443 0.65990 0.67918 0.68110 0.71241 0.75039 0.75945 0.76199 0.78718 0.80417 0.82990 0.85213 0.86712 0.88221 0.88647 0.90284 0.92487 0.93692 0.94899 0.97071 0.99138 1.00550 1.01597 1.03316 1.06869 1.06976 1.07781 1.09367 1.11133 1.12703 1.14291 1.17550 1.22766 1.25314 1.26191 1.30936 1.32836 1.40693 1.44789 1.47887 1.61967 1.71868 22.27715 22.44978 22.47925 22.50974 22.56491 22.57961 22.60149 22.63324 22.65634 22.71096 22.74454 22.78048 31.49295 41.47533 41.57088 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 30 O O N C 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 H -0.450377 -0.284979 -0.413235 0.484121 0.435603 -0.360086 -0.370567 -0.387707 -0.388800 -0.395554 -0.242916 -0.314855 -0.389276 0.241408 -0.804963 0.222011 0.237788 0.221598 0.236096 0.231044 0.233367 0.266764 0.300244 0.220699 0.234744 0.205932 0.227903 0.227153 0.239270 0.337566 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 C C C C C C C C C C C C -0.112810 -0.284979 -0.112990 0.484121 0.435603 0.099713 -0.148968 -0.151611 -0.157755 -0.162187 0.023848 0.140587 -0.183343 0.241408 -0.110636 0.00000 1.48313921e+00 -1.00093526e+00 -5.42292779e-01 2.86660001e+02 -1.53858369e+00 1.33372579e+02 1.45785289e+01 1.14939510e+01 7.98540675e+01 -17.2678 -5.9383 -4.9192 -0.0008 -0.0006 -0.0005 6.9242 24.6373 28.1262 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 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|A|A|A 3.6978 24.3539 27.2907 53.1844 62.9578 79.3265 108.9572 160.3080 191.2695 201.4852 240.9749 253.9356 292.8211 330.3298 349.7006 366.2650 406.8386 469.6015 498.8772 511.1110 524.4845 541.4105 638.1659 682.1599 694.2890 731.7167 763.2289 824.2583 825.1476 843.3097 855.7769 868.4575 876.7379 952.9679 956.8535 975.7292 987.6891 998.6823 1010.2669 1011.0633 1046.2322 1072.6403 1083.8250 1123.5813 1171.2390 1193.0376 1194.0400 1219.7045 1229.1300 1265.5867 1294.9481 1319.4672 1324.4431 1328.5464 1351.4635 1369.7299 1375.3091 1396.6335 1416.0861 1424.9939 1467.9855 1469.4576 1472.7551 1474.2141 1509.8518 1571.9406 1580.1601 1621.4008 1653.1875 2975.3558 3000.0152 3008.5514 3056.9539 3078.1290 3086.9850 3091.4861 3095.6907 3104.9461 3118.6765 3119.7163 3140.4837 3146.8103 3558.7277 3562.0453 1.0283 4.1270 5.1872 5.0152 3.9272 5.1166 3.0283 3.0295 3.2330 3.8373 4.1649 2.8831 1.4635 2.5397 3.2747 2.6856 2.7828 2.9970 2.3815 4.7552 1.7752 1.7043 6.8700 3.9637 4.4624 3.0194 3.9305 2.5044 1.8549 1.2963 3.4548 2.4625 1.8725 2.7390 1.3222 1.3824 1.4098 2.9881 1.2853 2.5864 1.5804 2.0300 3.2161 1.3522 1.2761 1.2347 1.6764 1.5586 3.1899 1.2290 1.8847 1.5789 1.3031 1.2113 1.3126 1.2918 3.4455 1.2208 3.2708 1.1725 1.0910 1.1101 1.0586 1.7543 2.7026 5.6943 6.7960 6.2239 5.6515 1.0389 1.0633 1.0598 1.0945 1.1020 1.0999 1.1039 1.0920 1.0880 1.0872 1.0874 1.0962 1.0971 1.0780 1.0660 0.0000 0.0014 0.0023 0.0084 0.0092 0.0190 0.0212 0.0459 0.0697 0.0918 0.1425 0.1095 0.0739 0.1633 0.2359 0.2123 0.2714 0.3894 0.3492 0.7319 0.2877 0.2943 1.6484 1.0867 1.2674 0.9525 1.3490 1.0025 0.7441 0.5432 1.4907 1.0943 0.8480 1.4656 0.7133 0.7754 0.8103 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