Gaussian 09 GINC-KIMIK2025 CBGUSER 000070779 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09779999999995 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.2,10.2/rA:26OON2N2CCC3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s5s6;s4s5s6;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6894.inp" -scrdir="/scratch/" chk=000070779.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070779 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 16 16 14 14 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 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 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 3 25 4 26 7 8 7 8 9 10 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.3991 0.9721 1.3991 0.9721 1.281 1.2809 1.5217 1.5218 1.5095 1.5097 1.5222 1.5223 1.5093 1.5091 1.0957 1.0957 1.0961 1.096 1.0957 1.0957 1.096 1.0954 1.0952 1.0961 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 2 7 7 7 8 8 9 7 7 7 8 8 11 3 3 5 4 4 5 5 5 5 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 6 6 6 22 22 23 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 25 26 7 8 8 9 10 9 10 10 8 11 12 11 12 12 5 6 6 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 101.5679 101.5631 108.7226 108.7252 83.9268 114.6141 114.6374 114.6356 114.6631 111.7998 83.8916 114.6458 114.6516 114.6401 114.6334 111.8059 132.3114 131.595 96.0936 132.3087 131.6033 96.088 111.2106 111.2066 111.8107 107.733 107.3326 107.3319 111.8073 111.2061 111.213 107.3363 107.3362 107.7268 111.7626 111.6856 111.6844 107.2691 107.2666 106.8887 111.7599 111.6894 111.6932 107.2696 107.2685 106.8755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 25 26 1 1 2 2 8 8 9 9 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 8 8 11 11 12 12 7 7 11 11 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 11 11 11 1 2 3 3 4 4 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 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 6 6 6 3 4 7 7 8 8 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 8 5 6 5 6 3 6 3 6 3 6 4 6 4 6 4 6 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 3 5 3 5 3 5 4 5 4 5 4 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 -179.9967 179.9954 179.9979 -0.0942 -179.9903 0.0838 179.8815 -0.0492 -65.7658 114.3035 65.4962 -114.4345 -179.8951 0.0492 65.774 -114.2817 -65.536 114.4084 72.6007 -167.3313 -47.3671 167.3081 -72.6239 47.3403 -60.0163 60.0516 -179.9842 47.3869 167.354 -72.5848 -47.3458 72.6212 -167.3175 179.9924 -60.0406 60.0207 -179.8823 0.0492 65.7732 -114.2953 -65.5446 114.3869 179.8957 -0.0492 -65.7539 114.3012 65.5396 -114.4053 47.3289 167.5101 -72.8483 -47.354 72.8272 -167.5313 -179.9964 -59.8152 59.8263 -47.339 72.8438 -167.5229 47.3435 167.5263 -72.8404 179.9893 -59.828 59.8054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4866 LenP2D= 17121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.37D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00475 0.00638 0.00640 0.00642 0.00646 0.00841 0.01124 0.01306 0.01307 0.03266 0.03267 0.03434 0.03449 0.05648 0.05738 0.05739 0.05759 0.05762 0.05903 0.05905 0.05969 0.05975 0.07628 0.08124 0.09344 0.09611 0.09838 0.14432 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16151 0.16735 0.19543 0.19702 0.23272 0.25000 0.25000 0.25756 0.28658 0.30178 0.30769 0.31213 0.31389 0.31431 0.32149 0.34118 0.34122 0.34125 0.34157 0.34159 0.34161 0.34165 0.34198 0.34207 0.34211 0.34213 0.35305 0.43719 0.45769 0.52738 0.52948 0.72766 0.78118 RFO step: Lambda=-3.84340971D-06. 1 2 3 0.00173720 0.00000228 0.00000000 0.00000080 0.00000019 0.00000019 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 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 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 2.80514 1.87460 2.80515 1.87460 2.45358 2.45358 2.92746 2.92747 2.92491 2.92480 2.92575 2.92573 2.92834 2.92832 2.08699 2.08699 2.08613 2.08614 2.08698 2.08699 2.08660 2.08530 2.08530 2.08661 2.08529 2.08529 1.77617 1.77618 1.92462 1.92463 1.48518 1.99978 2.00005 1.99977 2.00004 1.94133 1.48626 2.00053 2.00050 2.00053 2.00052 1.93883 2.22334 2.40398 1.65587 2.22332 2.40399 1.65588 1.91560 1.91558 1.94702 1.90338 1.89076 1.89076 1.94702 1.91561 1.91562 1.89074 1.89074 1.90337 1.95042 1.90757 1.90756 1.89219 1.89219 1.91365 1.95041 1.90754 1.90755 1.89219 1.89219 1.91370 3.14139 -3.14140 -3.14142 0.00002 3.14142 -0.00002 3.14147 -0.00003 -1.13770 2.00400 1.13711 -2.00438 -3.14146 0.00003 1.13769 -2.00401 -1.13709 2.00440 1.25741 -2.93418 -0.83839 2.93420 -1.25739 0.83840 -1.04581 1.04580 3.14158 0.83857 2.93435 -1.25722 -0.83850 1.25728 -2.93429 -3.14154 -1.04576 1.04586 -3.14145 0.00003 1.13628 -2.00543 -1.13600 2.00547 3.14144 -0.00003 -1.13629 2.00543 1.13602 -2.00545 0.83941 2.93384 -1.25501 -0.83946 1.25497 -2.93388 3.14155 -1.04720 1.04713 -0.83944 1.25496 -2.93385 0.83941 2.93381 -1.25500 3.14159 -1.04720 1.04718 0.00060 -0.00008 0.00060 -0.00008 0.00000 -0.00001 0.00009 0.00009 -0.00028 -0.00028 -0.00010 -0.00010 -0.00010 -0.00009 0.00006 0.00006 0.00005 0.00005 0.00006 0.00006 0.00009 0.00004 0.00004 0.00009 0.00004 0.00004 0.00000 0.00000 0.00011 0.00011 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00008 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00039 -0.00036 -0.00002 0.00039 -0.00036 -0.00002 0.00013 0.00013 0.00008 -0.00013 -0.00011 -0.00011 0.00008 0.00012 0.00012 -0.00011 -0.00011 -0.00013 0.00006 0.00012 0.00012 -0.00009 -0.00009 -0.00011 0.00006 0.00012 0.00012 -0.00009 -0.00009 -0.00012 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00004 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 0.00205 -0.00016 0.00205 -0.00016 -0.00019 -0.00019 -0.00001 -0.00001 -0.00018 -0.00017 -0.00100 -0.00101 0.00011 0.00011 -0.00020 -0.00020 -0.00015 -0.00015 -0.00020 -0.00020 -0.00016 -0.00025 -0.00025 -0.00016 -0.00025 -0.00025 -0.00090 -0.00090 -0.00037 -0.00037 -0.00020 0.00004 0.00003 0.00004 0.00002 0.00002 0.00043 0.00004 0.00003 0.00005 0.00004 -0.00039 -0.00013 0.00025 -0.00011 -0.00013 0.00024 -0.00011 -0.00004 -0.00004 0.00008 0.00004 -0.00002 -0.00002 0.00008 -0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00005 -0.00010 -0.00010 0.00001 0.00001 0.00014 0.00006 -0.00010 -0.00010 0.00001 0.00001 0.00013 -0.00005 0.00005 0.00003 0.00010 -0.00003 -0.00009 0.00008 0.00004 0.00004 -0.00001 0.00015 0.00010 -0.00008 -0.00004 -0.00004 0.00000 -0.00014 -0.00009 0.00010 0.00011 0.00010 -0.00009 -0.00009 -0.00009 0.00000 0.00000 0.00000 -0.00012 -0.00012 -0.00012 0.00010 0.00010 0.00010 -0.00001 -0.00001 -0.00001 -0.00009 -0.00004 -0.00035 -0.00029 0.00015 0.00021 0.00009 0.00004 0.00034 0.00029 -0.00015 -0.00020 0.00029 0.00026 0.00031 -0.00027 -0.00030 -0.00025 0.00000 -0.00002 0.00003 -0.00028 -0.00030 -0.00026 0.00028 0.00026 0.00029 0.00000 -0.00002 0.00002 0.00035 -0.00005 0.00035 -0.00005 -0.00001 -0.00001 0.00055 0.00055 -0.00091 -0.00089 -0.00006 -0.00006 -0.00045 -0.00042 0.00031 0.00031 0.00024 0.00024 0.00031 0.00031 0.00035 0.00027 0.00027 0.00035 0.00027 0.00027 0.00026 0.00025 0.00016 0.00015 -0.00016 -0.00008 -0.00020 -0.00008 -0.00019 0.00051 0.00023 -0.00003 -0.00002 -0.00003 -0.00003 -0.00005 0.00161 -0.00158 -0.00004 0.00161 -0.00157 -0.00004 0.00081 0.00082 0.00042 -0.00082 -0.00065 -0.00066 0.00044 0.00079 0.00079 -0.00064 -0.00064 -0.00080 0.00027 0.00075 0.00075 -0.00055 -0.00055 -0.00072 0.00028 0.00077 0.00077 -0.00056 -0.00056 -0.00074 0.00050 -0.00048 -0.00049 -0.00026 0.00047 0.00023 0.00001 -0.00015 -0.00016 -0.00032 0.00032 0.00016 -0.00001 0.00015 0.00016 0.00032 -0.00032 -0.00017 0.00013 0.00014 0.00013 -0.00014 -0.00013 -0.00013 0.00000 0.00001 0.00001 -0.00021 -0.00020 -0.00021 0.00018 0.00019 0.00018 -0.00002 -0.00001 -0.00002 -0.00003 0.00015 -0.00010 0.00008 0.00003 0.00022 0.00004 -0.00015 0.00010 -0.00008 -0.00004 -0.00023 0.00013 0.00012 0.00015 -0.00011 -0.00013 -0.00010 0.00002 0.00000 0.00003 -0.00013 -0.00014 -0.00011 0.00012 0.00011 0.00014 -0.00001 -0.00002 0.00001 0.00240 -0.00021 0.00240 -0.00021 -0.00019 -0.00020 0.00054 0.00054 -0.00109 -0.00106 -0.00107 -0.00107 -0.00034 -0.00031 0.00010 0.00011 0.00008 0.00008 0.00011 0.00010 0.00019 0.00002 0.00002 0.00018 0.00002 0.00002 -0.00064 -0.00065 -0.00021 -0.00022 -0.00035 -0.00004 -0.00017 -0.00003 -0.00017 0.00053 0.00066 0.00001 0.00001 0.00001 0.00000 -0.00044 0.00148 -0.00133 -0.00015 0.00148 -0.00133 -0.00015 0.00077 0.00078 0.00050 -0.00077 -0.00067 -0.00068 0.00052 0.00075 0.00075 -0.00067 -0.00066 -0.00077 0.00032 0.00065 0.00065 -0.00054 -0.00054 -0.00058 0.00033 0.00067 0.00067 -0.00055 -0.00055 -0.00061 0.00045 -0.00043 -0.00046 -0.00016 0.00044 0.00014 0.00009 -0.00011 -0.00012 -0.00032 0.00046 0.00026 -0.00009 0.00011 0.00012 0.00032 -0.00046 -0.00026 0.00023 0.00024 0.00024 -0.00023 -0.00022 -0.00023 0.00000 0.00001 0.00001 -0.00032 -0.00032 -0.00033 0.00028 0.00028 0.00027 -0.00003 -0.00002 -0.00003 -0.00013 0.00011 -0.00045 -0.00021 0.00018 0.00042 0.00012 -0.00011 0.00044 0.00020 -0.00019 -0.00043 0.00042 0.00038 0.00046 -0.00039 -0.00043 -0.00035 0.00002 -0.00002 0.00006 -0.00040 -0.00043 -0.00037 0.00040 0.00037 0.00043 0.00000 -0.00003 0.00003 2.80754 1.87439 2.80754 1.87439 2.45339 2.45338 2.92800 2.92801 2.92382 2.92373 2.92468 2.92466 2.92800 2.92800 2.08709 2.08709 2.08622 2.08622 2.08709 2.08709 2.08679 2.08531 2.08531 2.08679 2.08531 2.08531 1.77553 1.77553 1.92441 1.92441 1.48482 1.99974 1.99988 1.99973 1.99987 1.94186 1.48692 2.00053 2.00051 2.00054 2.00052 1.93839 2.22482 2.40265 1.65572 2.22480 2.40266 1.65572 1.91637 1.91636 1.94753 1.90261 1.89008 1.89009 1.94754 1.91636 1.91637 1.89008 1.89008 1.90260 1.95074 1.90822 1.90821 1.89165 1.89165 1.91307 1.95074 1.90821 1.90822 1.89164 1.89164 1.91308 -3.14135 3.14136 3.14131 -0.00013 -3.14132 0.00013 3.14156 -0.00014 -1.13781 2.00368 1.13757 -2.00412 -3.14155 0.00014 1.13781 -2.00369 -1.13755 2.00413 1.25764 -2.93393 -0.83815 2.93397 -1.25761 0.83818 -1.04580 1.04581 3.14159 0.83824 2.93403 -1.25755 -0.83822 1.25757 -2.93401 -3.14157 -1.04578 1.04583 -3.14157 0.00014 1.13583 -2.00564 -1.13582 2.00589 3.14157 -0.00014 -1.13585 2.00563 1.13583 -2.00588 0.83983 2.93422 -1.25455 -0.83985 1.25454 -2.93423 3.14157 -1.04722 1.04719 -0.83984 1.25453 -2.93422 0.83981 2.93418 -1.25457 3.14159 -1.04723 1.04721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000598 0.000117 0.009240 0.001738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.061926e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 3 25 4 26 7 8 7 8 9 10 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.4844 0.992 1.4844 0.992 1.2984 1.2984 1.5491 1.5491 1.5478 1.5477 1.5482 1.5482 1.5496 1.5496 1.1044 1.1044 1.1039 1.1039 1.1044 1.1044 1.1042 1.1035 1.1035 1.1042 1.1035 1.1035 -DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 3 4 1 2 7 7 7 8 8 9 7 7 7 8 8 11 3 3 5 4 4 5 5 5 5 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 6 6 6 22 22 23 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 25 26 7 8 8 9 10 9 10 10 8 11 12 11 12 12 5 6 6 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 101.7671 101.7674 110.2728 110.2732 85.0944 114.579 114.5945 114.5782 114.5938 111.2298 85.1565 114.6216 114.6201 114.6218 114.6212 111.0865 127.3878 137.7378 94.8744 127.3871 137.7382 94.8747 109.7557 109.7547 111.5562 109.0557 108.3325 108.3326 111.5559 109.7565 109.757 108.3316 108.3315 109.0548 111.7508 109.2955 109.2951 108.4146 108.4143 109.6439 111.75 109.2939 109.2946 108.4145 108.4145 109.6467 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 25 26 1 1 2 2 8 8 9 9 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 8 8 11 11 12 12 7 7 11 11 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 11 11 1 2 3 3 4 4 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 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 6 6 3 4 7 7 8 8 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 7 8 5 6 5 6 3 6 3 6 3 6 4 6 4 6 4 6 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 3 5 3 5 3 5 4 5 4 5 4 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 -180.0116 180.011 180.01 0.0014 -180.0099 -0.0009 179.9927 -0.0015 -65.1852 114.8206 65.1515 -114.8427 -179.9925 0.0015 65.1846 -114.8215 -65.1506 114.8434 72.0441 -168.1159 -48.0362 168.1172 -72.0429 48.0369 -59.9203 59.9197 179.9994 48.0464 168.1259 -72.0334 -48.0425 72.037 -168.1222 -179.9971 -59.9176 59.9232 -179.9916 0.0015 65.1041 -114.9028 -65.0882 114.905 179.9914 -0.0015 -65.1045 114.9026 65.089 -114.9038 48.0946 168.0966 -71.9067 -48.0977 71.9043 -168.099 179.9976 -60.0004 59.9963 -48.0964 71.9039 -168.0973 48.0948 168.0951 -71.9061 179.9998 -59.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 AuxInfo=1/0/N:9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.2,10.2/rA:26OON2N2CCC3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s5s6;s4s5s6;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.479100 0.000000 1.399088 5.210089 0.000000 5.209963 1.399119 4.596900 0.000000 3.686599 3.686658 2.565320 2.565281 0.000000 2.747001 2.747167 2.558748 2.558778 2.263700 0.000000 2.179236 3.987376 1.281028 3.315907 1.521665 1.522207 0.000000 3.987331 2.179212 3.316012 1.280922 1.521754 1.522253 2.035000 0.000000 4.476958 4.477401 3.284825 3.285249 1.509537 3.351045 2.550998 2.551380 0.000000 4.477042 4.477728 3.283665 3.284367 1.509691 3.352696 2.551461 2.551904 2.500101 0.000000 3.079958 3.079888 3.276187 3.276036 3.351121 1.509342 2.551746 2.551702 3.954300 4.680120 0.000000 3.078169 3.077922 3.274646 3.274356 3.351841 1.509053 2.551585 2.551364 4.679310 3.957901 2.499501 0.000000 4.557541 5.520337 3.253832 4.327533 2.162428 4.067512 2.926150 3.488081 1.095703 2.767901 4.683456 5.330059 0.000000 5.520004 4.558340 4.327170 3.254598 2.162399 4.067748 3.487811 2.926719 1.095730 2.768129 4.683664 5.330256 1.769900 0.000000 4.409433 4.409761 3.438655 3.438926 2.170165 3.297778 2.747313 2.747613 1.096092 3.462794 3.460285 4.771428 1.765666 1.765679 0.000000 4.409555 4.410130 3.436722 3.437260 2.170209 3.300526 2.747964 2.748254 3.462676 1.096026 4.773906 3.465539 3.777498 3.777711 4.315501 0.000000 5.520096 4.558811 4.326255 3.253804 2.162530 4.069241 3.488189 2.927290 2.768075 1.095732 5.330712 4.687323 3.132273 2.584601 3.777809 1.765678 0.000000 4.557607 5.520590 3.252621 4.326834 2.162564 4.068896 2.926563 3.488470 2.767995 1.095664 5.330344 4.687049 2.584301 3.132472 3.777647 1.765622 1.769800 0.000000 3.488214 3.488306 3.432345 3.432333 3.297088 2.169363 2.747039 2.747118 3.459513 4.771436 1.096045 3.461720 4.170770 4.170962 2.723500 5.104493 5.344252 5.343890 0.000000 4.057706 2.611797 4.320124 3.251470 4.073910 2.167916 3.492404 2.935138 4.688452 5.338112 1.095397 2.772898 5.538221 5.249705 4.174906 5.354638 5.856167 6.115942 1.764661 0.000000 2.612107 4.057432 3.251785 4.319840 4.073930 2.167790 2.935282 3.492279 4.688370 5.337975 1.095250 2.772903 5.249409 5.538303 4.174837 5.354519 6.116129 5.855635 1.764515 1.759700 0.000000 3.485628 3.485250 3.429958 3.429546 3.298441 2.169086 2.746911 2.746612 4.771992 3.464164 3.461770 1.096060 5.345179 5.345310 5.103456 2.729701 4.175830 4.175701 4.313801 3.783274 3.783345 0.000000 2.609937 4.055901 3.250205 4.318545 4.074582 2.167615 2.935174 3.492056 5.336950 4.691928 2.772926 1.095274 5.855102 6.115463 5.351684 4.180129 5.541872 5.253109 3.783306 3.136395 2.596301 1.764581 0.000000 4.056142 2.609578 4.318829 3.249891 4.074590 2.167690 3.492256 2.934943 5.337012 4.692180 2.772823 1.095310 6.115347 5.855413 5.351682 4.180417 5.253703 5.541853 3.783225 2.596101 3.136228 1.764597 1.759500 0.000000 0.972115 6.445393 1.856859 6.124428 4.388193 3.705778 2.951401 4.877411 5.051406 5.050656 3.983926 3.981675 4.938386 6.124023 5.006123 5.004826 6.123386 4.937579 4.291130 4.969847 3.414731 4.287666 3.412019 4.967811 0.000000 6.445371 0.972111 6.124499 1.856822 4.388150 3.705916 4.877385 2.951302 5.051789 5.051381 3.983831 3.981457 6.124345 4.939140 5.006367 5.005450 4.938851 6.123978 4.291165 3.414401 4.969556 4.287286 4.967598 3.411731 7.409600 0.000000 1.1569256 0.9120615 0.6509378 -9.92551 -9.92549 -9.91562 -9.88425 -9.88421 -9.87381 -9.87375 -1.01382 -1.01312 -0.83883 -0.78761 -0.74132 -0.71765 -0.63172 -0.62796 -0.61555 -0.52266 -0.52006 -0.47998 -0.45736 -0.42844 -0.41295 -0.40596 -0.40272 -0.38282 -0.36727 -0.36663 -0.35755 -0.34451 -0.34247 -0.33855 -0.32172 -0.31908 -0.31115 -0.29708 -0.29237 -0.28111 -0.22520 -0.21708 -0.20825 -0.20808 -0.04915 -0.01175 0.03115 0.04694 0.07521 0.09256 0.10133 0.11100 0.12691 0.12707 0.13122 0.14620 0.14719 0.15583 0.15902 0.16316 0.18195 0.19800 0.19903 0.19964 0.20888 0.21604 0.23016 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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 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 -18.79903 -18.79903 -14.04091 -14.04091 -9.92790 -9.92551 -9.92549 -9.91562 -9.88425 -9.88421 -9.87381 -9.87375 -1.01382 -1.01312 -0.83883 -0.78761 -0.74132 -0.71765 -0.63172 -0.62796 -0.61555 -0.52266 -0.52006 -0.47998 -0.45736 -0.42844 -0.41295 -0.40596 -0.40272 -0.38282 -0.36727 -0.36663 -0.35755 -0.34451 -0.34247 -0.33855 -0.32172 -0.31908 -0.31115 -0.29708 -0.29237 -0.28111 -0.22520 -0.21708 -0.20825 -0.20808 -0.04915 -0.01175 0.03115 0.04694 0.07521 0.09256 0.10133 0.11100 0.12691 0.12707 0.13122 0.14620 0.14719 0.15583 0.15902 0.16316 0.18195 0.19800 0.19903 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13243 0.85931 0.95965 0.92526 1.06127 1.01255 1.34464 0.26376 0.31017 0.54162 1.13243 0.85931 0.95966 0.92527 1.06111 1.01270 1.34464 0.26364 0.31029 0.54163 1.16005 0.82990 0.91991 0.76825 1.06333 0.86411 0.89284 0.18895 0.04829 0.27822 1.16005 0.82990 0.91991 0.76819 1.06312 0.86437 0.89284 0.18873 0.04848 0.27819 1.17429 0.81382 0.73392 0.49694 0.83759 0.88149 0.89879 0.07499 -0.05934 -0.02976 1.17427 0.81385 0.73630 0.47886 0.84695 0.88127 0.89692 0.05366 -0.07269 -0.01902 1.17440 0.81370 0.76493 0.40656 0.88008 0.91276 0.77160 0.06110 0.02234 0.23773 1.17440 0.81370 0.76492 0.40662 0.88012 0.91272 0.77162 0.06098 0.02250 0.23770 1.17421 0.81421 0.72812 0.69336 0.93744 0.90780 0.88456 0.23304 0.20530 0.15081 1.17421 0.81421 0.72812 0.69339 0.93744 0.90773 0.88464 0.23293 0.20524 0.15101 1.17419 0.81422 0.72518 0.70748 0.94864 0.90896 0.87755 0.24061 0.20930 0.14588 1.17419 0.81422 0.72516 0.70748 0.94872 0.90893 0.87769 0.24059 0.20925 0.14598 0.51276 0.25548 0.51275 0.25551 0.51404 0.26346 0.51406 0.26341 0.51275 0.25556 0.51277 0.25550 0.51519 0.27447 0.51140 0.24329 0.51146 0.24319 0.51518 0.27450 0.51144 0.24317 0.51142 0.24319 0.49536 0.13444 0.49537 0.13443 -0.0002 -0.2453 -0.0003 0.2453 -62.3848 -70.8987 -71.6676 0.0022 -0.0007 -0.0099 5.9323 -2.5817 -3.3506 0.0022 -0.0007 -0.0099 0.0351 5.9327 0.0179 -0.0262 -30.7755 0.0776 0.0000 0.4303 0.0006 0.0001 -672.2984 -984.3588 -400.4644 0.1746 -0.0098 0.0468 -0.0045 0.0030 0.0011 -336.3340 -255.6934 -237.7377 -0.1477 -0.0002 0.0112 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 0 156.09779999999995 AuxInfo=1/0/N:9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.2,10.2/rA:26OON2N2CCC3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s5s6;s4s5s6;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.956269 0.000000 1.484418 5.485129 0.000000 5.485113 1.484419 4.681296 0.000000 3.803010 3.803017 2.555051 2.555048 0.000000 2.979304 2.979319 2.656732 2.656730 2.281337 0.000000 2.285802 4.207580 1.298378 3.390190 1.549147 1.548239 0.000000 4.207560 2.285810 3.390189 1.298381 1.549149 1.548230 2.095060 0.000000 4.581812 4.581792 3.273372 3.273344 1.547796 3.404000 2.605805 2.605794 0.000000 4.581861 4.581846 3.273389 3.273363 1.547735 3.404327 2.605979 2.605971 2.554620 0.000000 3.336404 3.336425 3.415214 3.415218 3.406768 1.549610 2.607189 2.607184 4.031916 4.773655 0.000000 3.336105 3.336160 3.415085 3.415111 3.406765 1.549599 2.607157 2.607166 4.773436 4.032449 2.555464 0.000000 4.587162 5.635244 3.192612 4.314311 2.184240 4.109255 2.956976 3.537265 1.104386 2.795819 4.758451 5.407747 0.000000 5.635251 4.587098 4.314331 3.192547 2.184227 4.109228 3.537260 2.956938 1.104385 2.795799 4.758429 5.407723 1.798819 0.000000 4.532386 4.532367 3.452860 3.452836 2.206789 3.352562 2.802292 2.802281 1.103935 3.523843 3.533771 4.867287 1.790329 1.790328 0.000000 4.532516 4.532450 3.452934 3.452855 2.206733 3.353155 2.802607 2.802568 3.523854 1.103937 4.867828 3.534631 3.811272 3.811227 4.383758 0.000000 5.635297 4.587198 4.314344 3.192609 2.184195 4.109531 3.537402 2.957131 2.795793 1.104384 5.407881 4.758992 3.147072 2.582307 3.811231 1.790318 0.000000 4.587189 5.635288 3.192613 4.314332 2.184203 4.109516 2.957119 3.537397 2.795847 1.104385 5.407877 4.758951 2.582387 3.147130 3.811278 1.790318 1.798807 0.000000 3.704363 3.704426 3.550699 3.550742 3.360255 2.211027 2.807930 2.807947 3.538880 4.872667 1.104182 3.526981 4.254106 4.254104 2.799331 5.204682 5.425722 5.425722 0.000000 4.329576 2.828549 4.453286 3.374471 4.105405 2.179237 3.533321 2.950420 4.753966 5.400288 1.103491 2.789074 5.605678 5.308336 4.246652 5.412600 5.900245 6.169094 1.790729 0.000000 2.828542 4.329581 3.374485 4.453284 4.105416 2.179232 2.950438 3.533314 4.753996 5.400299 1.103491 2.789034 5.308397 5.605685 4.246688 5.412616 6.169107 5.900250 1.790725 1.803911 0.000000 3.703936 3.703975 3.550512 3.550528 3.360241 2.211009 2.807888 2.807895 4.872591 3.539496 3.526980 1.104185 5.425760 5.425734 5.204306 2.800254 4.254785 4.254733 4.390736 3.805260 3.805230 0.000000 2.828137 4.329392 3.374295 4.453194 4.105371 2.179204 2.950360 3.533281 5.400001 4.754472 2.789042 1.103487 5.900029 6.168877 5.411977 4.247508 5.606184 5.308849 3.805217 3.137879 2.567457 1.790726 0.000000 4.329329 2.828235 4.453176 3.374365 4.105400 2.179214 3.533288 2.950401 5.400027 4.754495 2.789045 1.103488 6.168921 5.900032 5.412002 4.247507 5.308924 5.606168 3.805243 2.567504 3.137819 1.790728 1.803936 0.000000 0.991996 6.924150 1.946318 6.379331 4.481038 3.944917 3.058952 5.086726 5.118690 5.118570 4.269585 4.269182 4.920958 6.196585 5.103027 5.102869 6.196484 4.920809 4.531299 5.280132 3.695618 4.530685 3.695098 5.279790 0.000000 6.924150 0.991996 6.379345 1.946322 4.481042 3.944932 5.086743 3.058961 5.118660 5.118549 4.269606 4.269241 6.196562 4.920883 5.102999 5.102790 4.920812 6.196473 4.531364 3.695625 5.280138 4.530729 5.279859 3.695204 7.884096 0.000000 1.1383401 0.8251585 0.6058095 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4859 LenP2D= 16964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.55D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -572.051318339848 -572.102693680646 -0.051375340799 -572.264731108523 -0.162037427877 -571.865871104887 0.398860003636 -572.273003046643 -0.407131941756 -572.319888931269 -0.046885884626 -572.319964165394 -0.000075234125 -572.319973756537 -0.000009591143 -572.320264479170 -0.000290722633 -572.320264355713 0.000000123457 -572.320264680246 -0.000000324533 -572.320265046438 -0.000000366191 -572.320265067446 -0.000000021009 -572.320265068641 -0.000000001195 -572.320265068940 -0.000000000299 -572.320265068963 -0.000000000023 -572.320265068956 0.000000000008 -572.320265069 17 5.706341222667e+02 -2.875104516340e+03 9.633356426613e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.03379774e-05 -9.65025722e-02 -1.04040429e-04 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 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013795139 -0.037255428 0.000002389 0.013819305 -0.037226044 -0.000000871 -0.001517045 0.041771228 -0.000026430 0.001617067 0.041749261 -0.000017773 -0.000052183 -0.003345546 0.000149132 0.000051823 0.006614284 -0.000169219 0.002937043 -0.002440973 0.000020962 -0.003102870 -0.002362630 -0.000001748 0.000043549 0.008563823 -0.015297211 0.000067329 0.008537295 0.015158209 0.000066946 -0.011576913 -0.018104593 -0.000000244 -0.011681951 0.018211578 -0.005632768 0.002970574 0.001173001 0.005616230 0.002974402 0.001163338 0.000002529 -0.003302242 -0.004691338 0.000003526 -0.003321207 0.004725359 0.005620625 0.002965065 -0.001166988 -0.005658712 0.002974689 -0.001181702 0.000002266 0.003446134 -0.005542639 0.006323268 -0.000880083 0.002229356 -0.006400263 -0.000947264 0.002226460 -0.000002135 0.003426861 0.005548632 -0.006395624 -0.000915204 -0.002221389 0.006375466 -0.000890725 -0.002232284 -0.018226039 -0.004928002 0.000023441 0.018236052 -0.004919403 0.000022329 0.041771228 0.011030534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -572.339273914401 -572.339331502848 -0.000057588447 -572.339313332277 0.000018170571 -572.339336056568 -0.000022724290 -572.339336559769 -0.000000503201 -572.339336613739 -0.000000053971 -572.339336615518 -0.000000001779 -572.339336615977 -0.000000000458 -572.339336616049 -0.000000000073 -572.339336616043 0.000000000006 -572.339336616 10 5.696089673833e+02 -2.831323020479e+03 9.421132795066e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 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 -18.795152 -18.795152 -14.047583 -14.047582 -9.938457 -9.938432 -9.938065 -9.934952 -9.891820 -9.891808 -9.886364 -9.886351 -0.970092 -0.969280 -0.831335 -0.787356 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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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13254 0.85925 0.96401 0.93985 1.01563 1.00804 1.34592 0.25990 0.35494 0.55810 1.13254 0.85925 0.96401 0.93985 1.01544 1.00823 1.34592 0.25980 0.35505 0.55810 1.16024 0.82973 0.93063 0.79833 1.00244 0.86547 0.88766 0.15963 0.11700 0.28658 1.16024 0.82973 0.93063 0.79833 1.00212 0.86579 0.88766 0.15941 0.11722 0.28658 1.17441 0.81384 0.73161 0.54393 0.81746 0.86526 0.88149 0.08634 -0.04992 0.00732 1.17441 0.81385 0.73225 0.53025 0.81635 0.86624 0.88332 0.07641 -0.04298 -0.00842 1.17449 0.81374 0.76788 0.42277 0.87432 0.90178 0.75250 0.02909 0.03040 0.22952 1.17449 0.81374 0.76788 0.42277 0.87432 0.90178 0.75250 0.02897 0.03051 0.22952 1.17426 0.81424 0.72717 0.70338 0.93331 0.89711 0.87221 0.22733 0.20062 0.15147 1.17426 0.81424 0.72717 0.70339 0.93332 0.89710 0.87225 0.22731 0.20061 0.15150 1.17425 0.81425 0.72555 0.71631 0.94244 0.89698 0.86667 0.22569 0.20097 0.14419 1.17425 0.81425 0.72555 0.71630 0.94245 0.89696 0.86669 0.22569 0.20096 0.14420 0.50892 0.26184 0.50892 0.26184 0.51048 0.26878 0.51047 0.26878 0.50892 0.26184 0.50892 0.26184 0.51100 0.27621 0.50784 0.25242 0.50784 0.25242 0.51100 0.27622 0.50784 0.25241 0.50784 0.25242 0.48636 0.14764 0.48636 0.14765 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 O O N N C C C C C C C C H H H H H H H H H H H H H H -0.438182 -0.438182 -0.037690 -0.037691 0.128254 0.158332 0.003511 0.003511 -0.701117 -0.701146 -0.707305 -0.707300 0.229243 0.229243 0.220748 0.220750 0.229241 0.229242 0.212788 0.239741 0.239740 0.212786 0.239745 0.239743 0.365999 0.365999 0.00000 -2.82195339e-05 5.43833843e-02 2.28461078e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.1382 0.0006 0.1382 -63.0737 -71.5820 -71.7006 0.0038 -0.0001 -0.0003 5.7117 -2.7965 -2.9152 0.0038 -0.0001 -0.0003 0.0343 5.4123 0.0898 -0.0164 -20.2287 0.0476 0.0030 0.1165 0.0298 0.0000 -706.0071 -998.4749 -408.6741 0.1853 -0.0006 -0.0625 -0.0101 0.0005 -0.0125 -379.7182 -281.0905 -243.3497 -0.0174 -0.0001 -0.0173 0 -572.3393366 4.033E-9 1.877E-4 4.2465456,-2.0791565,-2.1673891,0.0028085,-0.0000547,-0.0002402 C01 [X(C8H14N2O2)] -0.0000282 0.0543834 0.0002285 @ -0.000368938 -0.000505749 -0.000004590 0.000367665 -0.000504976 -0.000004317 0.000262916 0.000171640 0.000010125 -0.000264697 0.000170850 0.000009316 0.000000116 0.000444260 -0.000046085 -0.000001644 0.000093738 -0.000003357 -0.000006133 0.000252894 0.000011323 0.000010889 0.000251781 0.000012542 -0.000000299 -0.000421532 0.000510865 -0.000000789 -0.000430048 -0.000492894 -0.000000759 0.000183944 0.000394730 0.000000489 0.000185723 -0.000390396 -0.000010428 0.000089027 -0.000101633 0.000010954 0.000089358 -0.000102155 0.000000074 0.000049505 -0.000094775 0.000000015 0.000049670 0.000095497 0.000011819 0.000088521 0.000099776 -0.000010965 0.000088520 0.000099444 0.000000296 -0.000012363 -0.000116012 -0.000004398 -0.000070612 -0.000088569 0.000004350 -0.000070362 -0.000088513 0.000000035 -0.000013889 0.000115397 0.000005015 -0.000073167 0.000090037 -0.000005142 -0.000073235 0.000090014 0.000076431 -0.000016923 -0.000002951 -0.000076872 -0.000016576 -0.000002820 156.09779999999995 AuxInfo=1/0/N:9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.2,10.2/rA:26OON2N2CCC3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s5s6;s4s5s6;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000070779 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.2,10.2/rA:26OON2N2CCC3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s5s6;s4s5s6;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7344.inp" -scrdir="/scratch/" chk=000070779-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070779 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 16 16 14 14 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 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 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 (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| 0.000511 0.000188 0.012763 0.003219 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.555567e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 747.2614329221 148 344 148 46 46 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 26 26 26 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 0 156.09779999999995 AuxInfo=1/0/N:9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.2,10.2/rA:26OON2N2CCC3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s5s6;s4s5s6;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.956270 0.000000 1.484418 5.485129 0.000000 5.485113 1.484419 4.681295 0.000000 3.803009 3.803017 2.555051 2.555048 0.000000 2.979304 2.979320 2.656732 2.656730 2.281337 0.000000 2.285802 4.207581 1.298378 3.390190 1.549146 1.548239 0.000000 4.207561 2.285811 3.390188 1.298380 1.549149 1.548230 2.095060 0.000000 4.581813 4.581793 3.273372 3.273344 1.547796 3.404001 2.605805 2.605794 0.000000 4.581862 4.581847 3.273389 3.273364 1.547736 3.404328 2.605979 2.605971 2.554620 0.000000 3.336404 3.336426 3.415213 3.415218 3.406768 1.549610 2.607190 2.607184 4.031916 4.773655 0.000000 3.336106 3.336161 3.415085 3.415111 3.406765 1.549599 2.607157 2.607166 4.773436 4.032449 2.555464 0.000000 4.587162 5.635244 3.192612 4.314311 2.184240 4.109255 2.956976 3.537265 1.104387 2.795820 4.758451 5.407747 0.000000 5.635252 4.587099 4.314331 3.192547 2.184228 4.109229 3.537261 2.956939 1.104385 2.795800 4.758430 5.407723 1.798819 0.000000 4.532386 4.532367 3.452861 3.452836 2.206789 3.352562 2.802292 2.802281 1.103935 3.523843 3.533771 4.867287 1.790328 1.790328 0.000000 4.532516 4.532451 3.452933 3.452855 2.206733 3.353155 2.802606 2.802568 3.523854 1.103937 4.867828 3.534631 3.811272 3.811228 4.383758 0.000000 5.635297 4.587198 4.314343 3.192609 2.184195 4.109530 3.537401 2.957130 2.795793 1.104384 5.407880 4.758992 3.147072 2.582307 3.811230 1.790318 0.000000 4.587189 5.635288 3.192613 4.314332 2.184203 4.109516 2.957119 3.537397 2.795847 1.104385 5.407877 4.758951 2.582387 3.147130 3.811278 1.790318 1.798806 0.000000 3.704364 3.704426 3.550699 3.550741 3.360255 2.211027 2.807930 2.807948 3.538880 4.872667 1.104183 3.526981 4.254106 4.254104 2.799331 5.204682 5.425721 5.425722 0.000000 4.329576 2.828550 4.453285 3.374471 4.105404 2.179237 3.533321 2.950420 4.753966 5.400288 1.103491 2.789074 5.605678 5.308336 4.246652 5.412600 5.900244 6.169094 1.790729 0.000000 2.828543 4.329582 3.374485 4.453283 4.105416 2.179232 2.950439 3.533315 4.753996 5.400299 1.103491 2.789034 5.308397 5.605685 4.246689 5.412616 6.169107 5.900250 1.790726 1.803911 0.000000 3.703937 3.703976 3.550512 3.550528 3.360241 2.211009 2.807889 2.807894 4.872591 3.539497 3.526979 1.104185 5.425760 5.425735 5.204306 2.800254 4.254785 4.254734 4.390736 3.805259 3.805229 0.000000 2.828138 4.329392 3.374295 4.453194 4.105371 2.179204 2.950360 3.533281 5.400001 4.754472 2.789041 1.103486 5.900029 6.168877 5.411977 4.247508 5.606183 5.308849 3.805217 3.137879 2.567457 1.790726 0.000000 4.329330 2.828235 4.453176 3.374364 4.105400 2.179214 3.533289 2.950401 5.400027 4.754495 2.789045 1.103488 6.168922 5.900033 5.412002 4.247507 5.308924 5.606168 3.805244 2.567504 3.137819 1.790727 1.803936 0.000000 0.991995 6.924150 1.946317 6.379330 4.481037 3.944917 3.058951 5.086726 5.118690 5.118570 4.269584 4.269182 4.920958 6.196585 5.103027 5.102868 6.196483 4.920809 4.531299 5.280131 3.695618 4.530684 3.695098 5.279790 0.000000 6.924150 0.991996 6.379344 1.946322 4.481042 3.944932 5.086743 3.058961 5.118659 5.118549 4.269606 4.269241 6.196561 4.920882 5.102999 5.102790 4.920812 6.196473 4.531364 3.695624 5.280138 4.530729 5.279858 3.695203 7.884096 0.000000 C8H14N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.2,10.2/rA:26OON2N2CCC3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s5s6;s4s5s6;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1383400 0.8251584 0.6058095 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= 5050 NPrTT= 25494 LenC2= 4859 LenP2D= 16964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.55D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -572.090725796965 -572.132041146177 -0.041315349212 -572.285982135865 -0.153940989688 -572.295610452306 -0.009628316441 -572.334875325551 -0.039264873244 -572.338599648294 -0.003724322744 -572.339090279391 -0.000490631097 -572.339102499738 -0.000012220347 -572.339336071111 -0.000233571373 -572.339336398411 -0.000000327300 -572.339336435489 -0.000000037078 -572.339336566289 -0.000000130800 -572.339336616857 -0.000000050568 -572.339336617812 -0.000000000955 -572.339336618168 -0.000000000356 -572.339336618198 -0.000000000030 -572.339336618 16 5.696089716176e+02 -2.831323013405e+03 9.421132722473e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453419. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.79D-15 1.23D-09 XBig12= 2.35D+02 8.57D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.79D-15 1.23D-09 XBig12= 8.62D+01 2.66D+00. 78 vectors produced by pass 2 Test12= 5.79D-15 1.23D-09 XBig12= 2.12D-01 8.15D-02. 78 vectors produced by pass 3 Test12= 5.79D-15 1.23D-09 XBig12= 1.09D-04 1.74D-03. 45 vectors produced by pass 4 Test12= 5.79D-15 1.23D-09 XBig12= 9.92D-09 1.73D-05. 6 vectors produced by pass 5 Test12= 5.79D-15 1.23D-09 XBig12= 1.08D-12 2.35D-07. 2 vectors produced by pass 6 Test12= 5.79D-15 1.23D-09 XBig12= 3.70D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 365 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.098 0.000 111.317 0.000 0.000 81.091 262.630 0.001 181.890 0.000 0.001 123.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1071.600S Fri Jun 9 02:05:33 2017 -18.79515 -18.79515 -14.04758 -14.04758 -9.93846 -9.93843 -9.93807 -9.93495 -9.89182 -9.89181 -9.88636 -9.88635 -0.97009 -0.96928 -0.83134 -0.78736 -0.73743 -0.71080 -0.62860 -0.62490 -0.61605 -0.51639 -0.50867 -0.46402 -0.44958 -0.42448 -0.40487 -0.39684 -0.39293 -0.38213 -0.36947 -0.35475 -0.35313 -0.34544 -0.34000 -0.32907 -0.32895 -0.32284 -0.31014 -0.30259 -0.29570 -0.28376 -0.22989 -0.22045 -0.21746 -0.21183 -0.05848 -0.02381 -0.00176 0.01770 0.06117 0.07430 0.09214 0.10123 0.11713 0.12108 0.12244 0.13553 0.13982 0.14564 0.14987 0.15441 0.17361 0.18201 0.18473 0.19371 0.20334 0.20616 0.21225 0.22016 0.22711 0.23211 0.24404 0.27721 0.28909 0.29116 0.30939 0.31160 0.31990 0.34544 0.34591 0.35344 0.36638 0.39099 0.39615 0.40529 0.43038 0.43946 0.45013 0.46587 0.49230 0.50214 0.51592 0.53378 0.55891 0.57278 0.57861 0.58870 0.60536 0.61663 0.61940 0.62669 0.67663 0.68561 0.70767 0.73164 0.73860 0.75384 0.80389 0.87153 0.87352 0.87794 0.90802 0.93707 0.95355 0.99117 1.02711 1.05264 1.08272 1.08534 1.10909 1.11959 1.13990 1.15591 1.16666 1.17272 1.18079 1.25610 1.25940 1.28818 1.32850 1.33229 1.43487 1.49436 1.56034 1.57171 22.43326 22.54022 22.59906 22.62643 22.65050 22.66171 22.67923 22.77191 31.50441 31.50680 41.43270 41.44022 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 O O N N C C C C C C C C H H H H H H H H H H H H H H -0.438182 -0.438182 -0.037689 -0.037691 0.128254 0.158331 0.003509 0.003513 -0.701117 -0.701146 -0.707305 -0.707300 0.229243 0.229243 0.220748 0.220750 0.229241 0.229242 0.212788 0.239740 0.239740 0.212786 0.239745 0.239743 0.365999 0.365999 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.072183 -0.072184 -0.037689 -0.037691 0.128254 0.158331 0.003509 0.003513 -0.021884 -0.021913 -0.015036 -0.015027 0.00000 5.11996976e-06 5.43846200e-02 -2.28257552e-04 1.37097746e+02 4.23270093e-04 1.11316734e+02 -2.15487840e-05 7.45807956e-05 8.10905266e+01 -0.0009 -0.0009 -0.0005 14.3707 17.5723 18.2832 51.0564 124.0769 124.8205 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 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 51.0405 124.0625 124.7195 132.0548 157.6134 179.0425 195.8763 197.0292 199.8776 211.4831 243.9882 274.2671 283.1155 286.4209 317.6676 371.6636 375.9661 414.5668 414.5944 438.8382 564.6025 607.6895 632.7568 638.0140 695.6260 748.9830 835.4949 853.2442 859.8709 943.7711 950.5020 968.5500 991.9541 1006.6765 1013.4076 1051.7535 1114.5339 1169.5755 1177.2050 1186.0507 1235.2437 1247.2399 1287.7060 1315.1777 1366.3479 1371.3972 1387.6890 1391.3355 1454.9038 1460.3922 1461.0597 1468.1500 1471.2718 1477.5338 1482.9481 1489.2337 1636.3346 1701.2609 2986.8163 2988.4935 2991.9992 2992.9385 3088.8689 3090.8524 3091.6353 3093.0641 3095.2171 3095.7879 3103.6689 3106.8037 3562.2268 3562.5206 4.0645 3.8584 3.1692 5.8741 3.2027 2.5983 1.0121 1.0345 4.4447 1.4709 1.0915 1.6065 2.5193 5.9280 3.3547 2.4511 3.9921 4.0830 1.1623 1.4636 3.6032 5.3401 2.9877 5.5773 5.7071 2.7745 4.4299 4.9019 8.8707 1.4269 1.4376 1.8055 1.2617 3.8834 1.3400 1.8673 4.1297 2.3655 2.0464 4.8471 2.0554 3.4271 1.3608 1.7248 1.1775 1.1802 1.1943 1.2009 1.0505 1.0501 1.0464 1.0450 1.0611 1.0662 1.0524 1.0544 8.7700 10.4141 1.0338 1.0342 1.0334 1.0340 1.1009 1.1013 1.1007 1.0999 1.0997 1.1005 1.1017 1.1009 1.0676 1.0676 0.0062 0.0350 0.0290 0.0604 0.0469 0.0491 0.0229 0.0237 0.1046 0.0388 0.0383 0.0712 0.1190 0.2865 0.1995 0.1995 0.3325 0.4134 0.1177 0.1661 0.6768 1.1619 0.7048 1.3376 1.6271 0.9170 1.8219 2.1026 3.8643 0.7488 0.7652 0.9979 0.7315 2.3187 0.8108 1.2170 3.0224 1.9065 1.6709 4.0174 1.8478 3.1411 1.3295 1.7578 1.2951 1.3078 1.3551 1.3697 1.3102 1.3196 1.3161 1.3271 1.3533 1.3714 1.3636 1.3778 13.8355 17.7588 5.4338 5.4419 5.4508 5.4569 6.1885 6.1991 6.1986 6.1999 6.2076 6.2139 6.2529 6.2605 7.9815 7.9832 0.2155 0.4902 0.0000 0.0163 0.0003 0.0000 0.0000 0.0000 3.6993 2.8842 0.0037 0.4975 0.1895 0.0000 6.1458 89.0564 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