Gaussian 09 GINC-KIMIK2024 CBGUSER 000279845 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.10119999999995 0 1 AuxInfo=1/0/N:11,12,13,9,10,8,5,7,6,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2s3;;s4s5;s1s5;s1s6;s5;s7;s8;s9;s10s12;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26711.inp" -scrdir="/scratch/" chk=000279845.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000279845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 7 8 9 9 10 10 11 11 11 12 12 13 7 8 4 4 6 6 7 9 8 10 11 12 14 13 15 16 17 18 13 19 20 1.4213 1.3915 1.2192 1.2261 1.4389 1.4544 1.4208 1.3962 1.388 1.3888 1.4604 1.3963 1.0926 1.3979 1.0861 1.1021 1.1092 1.1092 1.4091 1.0908 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 3 6 6 7 4 4 5 1 1 5 1 1 6 5 5 12 7 7 13 8 8 8 16 16 17 9 9 13 10 10 12 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 8 3 6 6 7 9 9 5 8 8 5 10 10 6 11 11 12 14 14 13 15 15 16 17 18 17 18 18 13 19 19 12 20 20 105.8897 124.4139 118.5052 117.0808 105.4564 135.503 119.0407 125.6899 127.0696 107.2405 110.0249 125.7609 124.2142 111.3886 115.1551 133.4564 117.7316 120.0729 122.1956 115.4685 122.0419 122.4896 113.2488 111.2291 111.2307 107.9845 107.9819 104.7398 121.8641 119.2553 118.8806 121.681 119.2167 119.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 2 2 3 3 7 7 9 9 6 6 9 9 6 6 7 7 4 4 5 5 1 1 5 5 1 1 1 6 6 6 5 5 14 14 7 7 15 15 9 9 19 19 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 7 7 8 8 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 10 6 11 5 8 5 8 4 8 4 8 1 10 1 10 12 14 12 14 1 11 1 11 13 15 13 15 16 17 18 16 17 18 13 19 13 19 12 20 12 20 10 20 10 20 0.0007 -179.9994 -0.0012 179.997 0.0124 -179.9887 -179.9833 0.0155 179.9984 -0.0007 -0.0033 179.9977 -0.0001 -179.9999 -179.9987 0.0015 -179.9997 0.0001 -0.0015 179.9983 -179.9978 0.0045 0.0012 -179.9965 179.9997 -0.0001 -0.0005 179.9997 0.031 121.8608 -121.7965 -179.9713 -58.1416 58.2011 0.0009 -179.9989 -179.999 0.0013 -0.0002 179.9998 179.9995 -0.0005 0.0001 -180.0 179.9998 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4023 LenP2D= 14327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.21D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01177 0.01290 0.01550 0.01609 0.01754 0.01772 0.01924 0.02017 0.02027 0.02065 0.02069 0.02138 0.02160 0.02180 0.07566 0.07577 0.09915 0.15098 0.15935 0.16000 0.16003 0.16009 0.16014 0.16134 0.21194 0.22046 0.22724 0.23648 0.24574 0.25001 0.25096 0.25341 0.26771 0.32500 0.32684 0.33470 0.33556 0.34524 0.34640 0.34732 0.35071 0.35785 0.37327 0.37660 0.41420 0.42446 0.43172 0.44511 0.45694 0.46146 0.46996 0.48093 0.56866 0.93095 RFO step: Lambda=-4.57592257D-07. 1 2 0.00040615 0.00000011 0.00000100 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.69490 2.65308 2.45096 2.45770 2.71472 2.75045 2.68558 2.67488 2.64248 2.64271 2.81134 2.66812 2.06332 2.67314 2.06543 2.08141 2.08663 2.08665 2.68952 2.06927 2.06888 1.86998 2.16067 2.05440 2.06811 1.83201 2.37394 2.07723 2.20738 2.17435 1.90146 1.91750 2.19383 2.17185 1.90382 2.03887 2.34050 2.05477 2.10045 2.12796 2.02154 2.12622 2.13542 1.92027 1.93228 1.93229 1.91495 1.91490 1.84795 2.12528 2.08050 2.07741 2.11569 2.08122 2.08627 -0.00002 3.14157 0.00005 -3.14157 -0.00018 3.14141 3.14159 0.00000 -3.14155 0.00004 0.00003 -3.14156 -0.00001 3.14158 3.14159 0.00000 -3.14158 0.00002 0.00000 -3.14159 3.14153 -0.00002 -0.00006 3.14157 -3.14159 0.00000 0.00000 -3.14159 0.00044 2.12009 -2.11915 -3.14119 -1.02154 1.02240 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00012 -0.00026 0.00012 -0.00014 -0.00014 0.00010 -0.00009 0.00003 0.00002 0.00002 -0.00012 0.00007 0.00001 0.00004 0.00004 -0.00002 0.00004 0.00004 0.00008 0.00000 0.00002 0.00003 0.00008 -0.00002 -0.00006 -0.00003 -0.00004 0.00008 0.00006 -0.00004 -0.00002 -0.00002 0.00003 -0.00001 0.00004 0.00012 -0.00016 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00001 -0.00007 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00008 0.00002 -0.00032 0.00005 -0.00001 -0.00003 0.00005 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00010 0.00006 0.00005 0.00006 -0.00005 -0.00001 0.00004 0.00006 -0.00009 -0.00002 0.00002 0.00000 0.00005 -0.00007 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00011 0.00000 0.00000 -0.00002 -0.00002 -0.00007 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00014 0.00014 -0.00014 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 -0.00061 0.00009 -0.00018 -0.00028 0.00026 -0.00019 0.00007 0.00002 0.00002 -0.00037 0.00016 0.00004 0.00009 0.00012 -0.00004 0.00011 0.00011 0.00022 0.00001 0.00007 0.00003 0.00028 -0.00004 -0.00024 -0.00009 -0.00021 0.00030 0.00024 -0.00016 -0.00008 0.00000 0.00009 -0.00009 0.00014 0.00051 -0.00065 -0.00019 0.00003 0.00016 -0.00002 0.00003 -0.00001 0.00002 0.00024 0.00024 0.00000 0.00000 -0.00053 -0.00006 0.00001 0.00005 0.00006 -0.00012 0.00006 0.00006 0.00005 -0.00010 -0.00005 0.00001 0.00003 0.00003 0.00005 -0.00005 -0.00007 -0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00009 0.00003 0.00011 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00013 -0.00022 0.00002 0.00019 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00027 -0.00064 0.00018 -0.00016 -0.00060 0.00031 -0.00021 0.00004 0.00007 0.00001 -0.00041 0.00013 0.00004 0.00007 0.00010 -0.00006 0.00013 0.00013 0.00018 0.00000 0.00006 0.00003 0.00018 0.00002 -0.00019 -0.00003 -0.00026 0.00029 0.00028 -0.00010 -0.00018 -0.00002 0.00011 -0.00009 0.00019 0.00044 -0.00063 -0.00018 -0.00001 0.00018 -0.00002 0.00002 0.00000 0.00013 0.00025 0.00025 -0.00002 -0.00002 -0.00060 -0.00007 0.00002 0.00005 0.00007 -0.00010 0.00003 0.00006 0.00005 -0.00010 -0.00005 0.00015 0.00018 -0.00011 -0.00009 -0.00005 -0.00007 -0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00009 0.00002 0.00011 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00017 -0.00027 0.00002 0.00024 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 2.69517 2.65244 2.45113 2.45754 2.71412 2.75076 2.68537 2.67491 2.64255 2.64272 2.81093 2.66825 2.06336 2.67321 2.06553 2.08135 2.08676 2.08677 2.68969 2.06927 2.06895 1.87001 2.16085 2.05442 2.06792 1.83198 2.37368 2.07752 2.20765 2.17425 1.90129 1.91748 2.19394 2.17177 1.90402 2.03931 2.33986 2.05459 2.10044 2.12815 2.02152 2.12625 2.13542 1.92040 1.93252 1.93253 1.91493 1.91488 1.84734 2.12521 2.08052 2.07745 2.11575 2.08112 2.08631 0.00003 -3.14157 -0.00005 3.14156 -0.00003 3.14159 3.14148 -0.00009 3.14159 -0.00003 0.00000 3.14157 0.00000 -3.14159 3.14158 0.00000 3.14159 0.00000 0.00000 -3.14158 -3.14157 0.00000 0.00005 -3.14157 -3.14158 0.00001 0.00000 3.14159 0.00040 2.12026 -2.11942 -3.14117 -1.02130 1.02220 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000052 0.002168 0.000406 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.087548e-07 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 1 1 2 3 4 5 5 5 6 7 8 9 9 10 10 11 11 11 12 12 13 7 8 4 4 6 6 7 9 8 10 11 12 14 13 15 16 17 18 13 19 20 1.4261 1.4039 1.297 1.3006 1.4366 1.4555 1.4211 1.4155 1.3983 1.3985 1.4877 1.4119 1.0919 1.4146 1.093 1.1014 1.1042 1.1042 1.4232 1.095 1.0948 -DE/DX = 0.0001|-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 = 0.0|-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 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 7 2 2 3 6 6 7 4 4 5 1 1 5 1 1 6 5 5 12 7 7 13 8 8 8 16 16 17 9 9 13 10 10 12 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 8 3 6 6 7 9 9 5 8 8 5 10 10 6 11 11 12 14 14 13 15 15 16 17 18 17 18 18 13 19 19 12 20 20 107.1417 123.7974 117.7087 118.4939 104.9666 136.0166 119.0168 126.4734 124.5809 108.9458 109.8649 125.6971 124.438 109.0811 116.8184 134.1005 117.7296 120.347 121.9234 115.8259 121.8236 122.3504 110.0235 110.7112 110.7118 109.7186 109.7158 105.8795 121.7696 119.2038 119.0266 121.22 119.2453 119.5347 -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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 8 8 7 7 2 2 3 3 7 7 9 9 6 6 9 9 6 6 7 7 4 4 5 5 1 1 5 5 1 1 1 6 6 6 5 5 14 14 7 7 15 15 9 9 19 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 7 7 8 8 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 10 6 11 5 8 5 8 4 8 4 8 1 10 1 10 12 14 12 14 1 11 1 11 13 15 13 15 16 17 18 16 17 18 13 19 13 19 12 20 12 20 10 20 10 -0.0013 -180.0015 0.0028 180.0012 -0.0105 179.9897 179.9998 0.0 180.0025 0.0024 0.0018 180.0017 -0.0006 -180.0005 179.9999 0.0001 180.0008 0.0011 0.0001 -179.9997 -180.0035 -0.0014 -0.0033 -180.0013 -180.0 0.0003 -0.0001 180.0001 0.0254 121.4723 -121.4184 -179.9768 -58.5298 58.5794 -0.0001 -180.0001 179.9996 -0.0003 0.0001 180.0002 -180.0002 0.0 0.0001 -180.0001 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:11,12,13,9,10,8,5,7,6,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2s3;;s4s5;s1s5;s1s6;s5;s7;s8;s9;s10s12;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.568018 0.000000 4.189056 2.163224 0.000000 3.688600 1.219213 1.226107 0.000000 2.328473 2.871399 3.641967 2.574453 0.000000 2.296049 2.287239 2.276004 1.438921 1.454444 0.000000 1.421345 4.219666 4.542655 3.685677 1.420763 2.288099 0.000000 1.391529 3.593456 2.833842 2.530819 2.288838 1.388048 2.244903 0.000000 3.635505 3.044786 4.502089 3.295282 1.396192 2.638499 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0.07963 0.13000 0.01527 0.12768 -0.05811 0.07205 -0.11501 0.03789 0.00862 -0.00032 0.05165 -1.09492 -0.36765 -0.34881 0.23888 0.15283 -0.45785 0.00666 0.83234 -0.01278 0.00830 0.00621 0.01893 -0.00552 -0.01219 0.00302 -0.00657 0.00028 -0.00107 0.00376 0.01200 -0.00062 0.00145 0.00026 0.00032 0.00068 0.00012 0.00024 -0.00012 0.00074 0.00013 0.00046 -0.00037 0.00142 0.00150 -0.00054 0.00017 0.00181 0.00156 -0.00041 -0.00053 -0.00146 0.00197 -0.00501 -0.00426 0.00023 0.00637 -0.00425 -0.00189 -0.01800 0.00001 -0.01758 -0.00987 0.00438 0.04394 -0.00001 -0.09193 0.00138 -0.06876 -0.00003 -0.02681 -0.12051 0.11868 0.00001 0.08683 0.00000 -0.00001 -0.02081 0.00858 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.26282 0.35140 -0.58569 0.00032 -0.10884 -0.10328 0.11838 -0.42141 -0.63596 0.40894 0.00013 0.07690 0.14612 1.03010 -0.07784 0.00007 0.33624 0.27468 -0.00014 -0.56520 0.70883 -0.00616 -0.02982 0.00007 0.12084 0.00001 -0.91101 2.03635 0.00515 1.41671 0.00108 -1.16198 -0.61068 -0.55366 -0.48031 0.00070 -0.90875 0.67255 0.00002 0.08826 0.00030 0.38248 -1.23374 -0.63932 0.00223 0.58123 -1.08895 3.34034 0.47124 -1.04183 0.00213 0.51966 0.50704 0.33647 -0.00030 -0.00126 -0.73245 -0.20651 0.27818 0.01643 -0.24797 -0.49160 -0.69631 0.69887 -0.51154 -0.01711 0.33747 -0.07989 0.00113 -0.16568 3.07333 1.77440 1.01810 -1.08363 -0.53064 1.50793 0.00412 -2.69064 0.23658 -0.50016 0.25323 -0.07896 0.03469 0.08087 -0.04888 0.01415 0.02452 0.03211 -0.04583 -0.02428 0.00752 -0.01994 -0.05702 0.01730 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13241 0.85920 0.96088 0.89829 0.99630 1.18931 1.23179 0.17543 0.34290 0.45173 1.13258 0.85894 0.98051 0.90830 1.34722 0.95198 1.05501 0.40958 0.18264 0.36022 1.13259 0.85895 0.97955 0.91104 0.96934 1.32520 1.05837 0.19793 0.39860 0.36565 1.15946 0.83056 0.89911 0.54860 1.00116 0.99656 0.99831 0.11564 0.10432 0.29134 1.17426 0.81387 0.75440 0.39064 0.89607 0.93495 0.81673 -0.09489 -0.11367 0.22823 1.17416 0.81393 0.74650 0.38550 0.86141 0.86783 0.91679 -0.01318 -0.00214 0.23590 1.17437 0.81380 0.76990 0.34120 0.89454 0.80981 0.85754 -0.08267 0.04811 0.20884 1.17447 0.81385 0.78156 0.29481 0.80880 0.91543 0.79021 -0.08465 -0.00773 0.17864 1.17434 0.81402 0.75212 0.55084 0.92563 0.94902 0.75667 0.05778 0.17171 0.22039 1.17431 0.81412 0.75040 0.53167 0.91002 0.95674 0.78286 0.05969 0.13097 0.23603 1.17411 0.81435 0.72415 0.71790 0.90538 0.92150 0.94169 0.16319 0.20333 0.22634 1.17438 0.81411 0.75456 0.52332 0.92693 0.93316 0.76023 0.03273 0.07294 0.24322 1.17439 0.81415 0.75610 0.51820 0.94603 0.91010 0.76104 0.14190 -0.06010 0.24292 0.50996 0.19927 0.51371 0.22243 0.50464 0.24318 0.49911 0.23763 0.49912 0.23765 0.51683 0.24699 0.51685 0.24547 -2.8086 -2.8570 0.0008 4.0063 -72.5585 -73.5772 -75.2837 -9.8166 0.0033 -0.0016 1.2480 0.2293 -1.4772 -9.8166 0.0033 -0.0016 -61.5205 -6.5859 -0.0190 -11.0702 -23.9541 0.0008 13.3484 1.9473 -0.0070 0.0010 -1878.9832 -926.7201 -81.5031 -32.0145 0.0031 -26.1817 0.0715 -0.0172 0.0748 -437.3535 -343.5744 -173.6186 0.0120 0.0037 14.3391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:11,12,13,9,10,8,5,7,6,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2s3;;s4s5;s1s5;s1s6;s5;s7;s8;s9;s10s12;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.607305 0.000000 4.219542 2.291338 0.000000 3.666199 1.296990 1.300557 0.000000 2.330384 2.904928 3.727100 2.582245 0.000000 2.282539 2.340642 2.353254 1.436567 1.455477 0.000000 1.426079 4.256376 4.607367 3.681694 1.421145 2.281763 0.000000 1.403949 3.649032 2.850681 2.509850 2.322788 1.398339 2.277056 0.000000 3.656719 3.070755 4.615913 3.332393 1.415483 2.662106 2.444335 3.726754 0.000000 2.513318 5.393160 5.985504 4.992525 2.494629 3.639780 1.398462 3.631895 2.899828 0.000000 2.463529 4.536862 2.949418 3.251021 3.797889 2.657828 3.669559 1.487698 5.186865 4.942948 0.000000 4.176268 4.474200 5.972346 4.708905 2.420104 3.852602 2.761801 4.657235 1.411906 2.472575 6.144504 0.000000 3.743818 5.449972 6.546052 5.385225 2.820196 4.231440 2.383331 4.625228 2.476905 1.414566 6.049885 1.423231 0.000000 4.511532 2.521115 4.487769 3.196594 2.181159 3.015185 3.439649 4.297237 1.091863 3.991676 5.668317 2.194538 3.473544 0.000000 2.816277 6.385272 6.745338 5.863607 3.483255 4.454044 2.182260 4.143583 3.992698 1.092978 5.262198 3.474673 2.202319 5.084513 0.000000 2.507749 5.557325 4.050573 4.291803 4.391452 3.494524 3.904096 2.132730 5.806935 4.992645 1.101435 6.582987 6.251397 6.428494 5.078967 0.000000 3.208755 4.561582 2.762896 3.299732 4.263606 3.020324 4.304901 2.143460 5.586732 5.597856 1.104199 6.626504 6.635888 5.954352 5.962738 1.803639 0.000000 3.208443 4.562201 2.763636 3.300284 4.263700 3.020590 4.304731 2.143473 5.586883 5.597594 1.104206 6.626522 6.635734 5.954641 5.962346 1.803613 1.762312 0.000000 5.270879 5.020398 6.770595 5.477166 3.415193 4.795719 3.856599 5.704064 2.168228 3.452636 7.191050 1.095009 2.176465 2.523708 4.368400 7.665269 7.637463 7.637520 0.000000 4.664188 6.492420 7.640858 6.475468 3.914780 5.323509 3.383595 5.655261 3.458183 2.170900 7.045642 2.181831 1.094807 4.367332 2.534482 7.158802 7.648271 7.648067 2.494237 0.000000 1.4167405 0.6731045 0.4576019 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4011 LenP2D= 14252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.72D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -626.387305617473 -626.365405870020 0.021899747452 -626.657919773174 -0.292513903154 -626.663734631976 -0.005814858802 -626.683516971492 -0.019782339516 -626.700950442846 -0.017433471354 -626.703603662525 -0.002653219679 -626.703816806039 -0.000213143514 -626.703835106078 -0.000018300039 -626.703838837213 -0.000003731134 -626.703857674917 -0.000018837704 -626.703857814267 -0.000000139351 -626.703857797514 0.000000016754 -626.703857848146 -0.000000050632 -626.703857853625 -0.000000005479 -626.703857855101 -0.000000001476 -626.703857855114 -0.000000000013 -626.703857855120 -0.000000000006 -626.703857855124 -0.000000000004 -626.703857855 19 6.246685015874e+02 -2.984861775635e+03 9.731580879383e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10498643e+00 -1.12403478e+00 2.97085081e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.006359033 0.004759548 0.000001110 -0.031273399 0.096290705 0.000002355 0.092644549 -0.033829712 -0.000010041 -0.046906573 -0.058572369 0.000004144 0.007479486 -0.009709849 0.000005118 -0.021508778 -0.004565334 0.000004088 0.002285159 0.000435656 -0.000001170 0.006670368 -0.002887838 -0.000003691 0.004806604 0.014643936 -0.000003135 0.002391698 -0.007638351 0.000001232 0.025686634 -0.009308445 -0.000008527 -0.008044023 0.008114255 -0.000002190 -0.013147078 0.001918826 -0.000001063 -0.001016266 0.000002527 -0.000000213 -0.001737201 -0.004348624 0.000000609 -0.004455510 0.001956372 -0.000000184 -0.001366252 0.000429426 0.001727939 -0.001356479 0.000432491 -0.001716706 -0.001744953 0.002297963 0.000000198 -0.003048953 -0.000421184 0.000000128 0.096290705 0.021522451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -626.718720501063 -626.719861857964 -0.001141356901 -626.719839355235 0.000022502729 -626.719866142425 -0.000026787190 -626.719831442280 0.000034700145 -626.719876554599 -0.000045112320 -626.719879803173 -0.000003248574 -626.719912053924 -0.000032250751 -626.719912213255 -0.000000159331 -626.719912161066 0.000000052189 -626.719912221994 -0.000000060927 -626.719912223944 -0.000000001951 -626.719912224694 -0.000000000750 -626.719912224757 -0.000000000063 -626.719912224753 0.000000000004 -626.719912225 15 6.239172456787e+02 -2.965421404072e+03 9.640018629454e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 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 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 -18.861284 -18.795960 -18.794624 -14.212504 -10.016339 -9.987830 -9.980255 -9.947822 -9.935932 -9.930912 -9.928521 -9.925973 -9.925632 -1.104311 -1.050740 -0.947450 -0.811123 -0.788529 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1.295225 1.386853 1.438087 1.569825 1.698608 1.752588 22.255934 22.452389 22.519358 22.545380 22.583753 22.615706 22.652250 22.694524 22.761553 31.346897 41.457759 41.487397 41.557734 29.115535 29.116969 29.117014 22.047005 15.955904 15.953327 15.952042 15.952292 15.954809 15.956486 15.954929 15.956063 15.955070 2.476758 2.480263 2.807783 1.714440 1.793651 1.608678 1.765780 1.925910 1.755643 1.714805 1.641884 1.741027 2.201428 1.663926 1.569452 1.461241 2.132179 1.516172 1.856846 1.265837 1.619259 1.089171 1.254840 1.858133 1.457503 1.331156 1.683771 1.375487 2.454942 2.408134 1.355153 2.570314 1.419611 2.555133 1.632224 1.641492 1.869405 2.514410 1.896904 1.814188 2.497946 1.969262 1.283988 1.208264 1.327431 1.863349 1.744018 1.913187 1.710567 1.138508 1.724604 1.629330 1.232181 1.921280 1.829951 1.715725 1.271432 1.467333 2.054859 1.215901 1.837348 1.357496 1.329495 1.531226 2.023310 1.940160 1.449416 2.003690 1.464452 2.062553 2.092552 2.526439 1.532159 2.143263 2.223112 1.501310 2.266998 1.653668 2.286241 2.800388 2.410751 2.422179 2.224031 1.950060 2.681129 1.896884 2.279070 2.669292 2.919961 2.843926 2.559699 2.579658 2.403608 2.184498 2.630073 2.608455 2.979007 2.828944 2.597356 2.772743 2.812205 2.871547 2.843296 2.790496 2.778345 2.529947 2.898677 2.602607 2.971982 2.695549 3.074856 2.778126 2.732873 3.841837 2.886199 4.864948 5.402705 5.386631 57.408536 57.410222 57.411214 57.408737 57.401841 57.387390 57.397861 57.391573 57.382096 80.066529 105.851607 105.842849 105.838599 6.239172456787D+02 PT647S 2018-03-22T04:43:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C H H H H H H H -0.238238 -0.186984 -0.197212 0.054939 0.199407 0.013305 0.164574 0.334619 -0.372518 -0.346802 -0.791945 -0.235587 -0.204712 0.290766 0.263851 0.252180 0.263266 0.263233 0.236179 0.237677 0.00000 -9.98783 -9.98026 -9.94782 -9.93593 -9.93091 -9.92852 -9.92597 -9.92563 -1.10431 -1.05074 -0.94745 -0.81112 -0.78853 -0.72813 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22.76155 31.34690 41.45776 41.48740 41.55773 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 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 -18.86128 -18.79596 -18.79462 -14.21250 -10.01634 -9.98783 -9.98026 -9.94782 -9.93593 -9.93091 -9.92852 -9.92597 -9.92563 -1.10431 -1.05074 -0.94745 -0.81112 -0.78853 -0.72813 -0.70413 -0.68633 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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13242 0.85922 0.95989 0.90076 0.99070 1.19224 1.22890 0.17967 0.35011 0.45339 1.13276 0.85883 0.98991 0.93289 1.33633 0.90066 1.04888 0.43277 0.20238 0.38060 1.13276 0.85884 0.98906 0.93392 0.91975 1.30981 1.05744 0.21831 0.41652 0.38576 1.15963 0.83051 0.89110 0.64217 0.97402 0.96997 0.97628 0.10846 0.09915 0.31048 1.17428 0.81389 0.75354 0.40300 0.88983 0.93096 0.81743 -0.09976 -0.11277 0.22794 1.17420 0.81394 0.74852 0.39530 0.85882 0.86414 0.90862 -0.03753 -0.02456 0.23313 1.17439 0.81382 0.76954 0.35281 0.88947 0.80827 0.85497 -0.08880 0.04507 0.21033 1.17453 0.81385 0.78126 0.33061 0.80109 0.90474 0.78130 -0.07391 -0.00085 0.18013 1.17438 0.81404 0.75327 0.56020 0.91668 0.94420 0.74995 0.05450 0.17184 0.22254 1.17434 0.81414 0.75008 0.54409 0.90203 0.95126 0.77924 0.05798 0.12765 0.23876 1.17414 0.81435 0.72636 0.71697 0.89476 0.91495 0.94622 0.15539 0.19386 0.22455 1.17441 0.81414 0.75471 0.53421 0.92009 0.92784 0.75537 0.03222 0.07127 0.24668 1.17442 0.81417 0.75636 0.53051 0.94160 0.90200 0.75509 0.13822 -0.05219 0.24524 0.50945 0.19899 0.51048 0.22931 0.50514 0.24864 0.50028 0.23337 0.50028 0.23339 0.51452 0.25092 0.51446 0.24890 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C H H H H H H H -0.247296 -0.216025 -0.222159 0.038236 0.201660 0.065410 0.170129 0.307245 -0.361602 -0.339571 -0.761554 -0.230938 -0.205415 0.291563 0.260210 0.246225 0.266351 0.266333 0.234558 0.236640 0.00000 -1.27353514e+00 -1.22850237e+00 2.07859781e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2370 -3.1225 0.0005 4.4976 -72.7078 -73.6857 -75.6935 -10.8017 0.0016 -0.0007 1.3212 0.3432 -1.6645 -10.8017 0.0016 -0.0007 -67.4422 -7.0625 -0.0244 -12.8899 -25.8410 -0.0083 13.0091 1.3833 -0.0069 0.0026 -1925.1424 -936.7865 -82.1178 -32.8640 -0.0408 -23.0531 0.0795 -0.0357 0.0803 -448.2021 -354.1111 -176.1872 0.0097 0.0017 15.6200 0 -626.7199122 7.439E-9 1.03E-4 0.982306,0.2551938,-1.2374998,-8.0307652,0.0011772,-0.0005337 C01 [X(C9H7N1O3)] -1.2735351 -1.2285024 0.0002079 @ 0.000319463 0.000094862 -0.000005226 -0.000069135 0.000108568 0.000008779 -0.000149005 -0.000005318 0.000008208 0.000126833 -0.000203053 -0.000025567 -0.000213591 -0.000140275 0.000002420 0.000257912 0.000147371 0.000003991 -0.000009630 0.000113151 0.000000542 -0.000247056 -0.000345049 0.000005880 0.000085663 0.000082510 0.000000104 0.000017681 0.000006728 0.000000332 -0.000169128 0.000142865 0.000000870 -0.000044813 0.000050703 -0.000000139 -0.000019010 -0.000032385 0.000000268 0.000012349 0.000005253 0.000000157 -0.000016675 -0.000038339 -0.000000126 0.000011202 0.000016022 0.000000004 0.000065799 0.000006501 0.000002997 0.000066374 0.000006735 -0.000003212 -0.000001678 0.000000473 -0.000000121 -0.000023556 -0.000017323 -0.000000160 170.10119999999995 AuxInfo=1/0/N:11,12,13,9,10,8,5,7,6,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2s3;;s4s5;s1s5;s1s6;s5;s7;s8;s9;s10s12;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000279845 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:11,12,13,9,10,8,5,7,6,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2s3;;s4s5;s1s5;s1s6;s5;s7;s8;s9;s10s12;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27133.inp" -scrdir="/scratch/" chk=000279845-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 000279845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000346 0.000107 0.001136 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.218840e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 750.7823942423 144 340 144 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:11,12,13,9,10,8,5,7,6,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2s3;;s4s5;s1s5;s1s6;s5;s7;s8;s9;s10s12;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.607305 0.000000 4.219542 2.291338 0.000000 3.666199 1.296990 1.300556 0.000000 2.330384 2.904928 3.727100 2.582245 0.000000 2.282539 2.340643 2.353254 1.436567 1.455477 0.000000 1.426080 4.256377 4.607367 3.681695 1.421146 2.281763 0.000000 1.403949 3.649032 2.850682 2.509851 2.322788 1.398339 2.277056 0.000000 3.656719 3.070755 4.615912 3.332394 1.415483 2.662106 2.444334 3.726754 0.000000 2.513318 5.393160 5.985503 4.992525 2.494629 3.639780 1.398461 3.631894 2.899827 0.000000 2.463528 4.536862 2.949418 3.251021 3.797888 2.657827 3.669559 1.487698 5.186864 4.942947 0.000000 4.176268 4.474200 5.972345 4.708905 2.420104 3.852602 2.761801 4.657235 1.411906 2.472574 6.144503 0.000000 3.743819 5.449973 6.546052 5.385226 2.820197 4.231440 2.383331 4.625228 2.476905 1.414566 6.049885 1.423232 0.000000 4.511532 2.521116 4.487769 3.196595 2.181159 3.015185 3.439649 4.297237 1.091863 3.991676 5.668317 2.194538 3.473545 0.000000 2.816277 6.385272 6.745338 5.863607 3.483255 4.454043 2.182259 4.143582 3.992697 1.092978 5.262197 3.474673 2.202318 5.084513 0.000000 2.507748 5.557326 4.050573 4.291804 4.391452 3.494524 3.904097 2.132730 5.806935 4.992644 1.101435 6.582987 6.251397 6.428494 5.078966 0.000000 3.208755 4.561582 2.762896 3.299732 4.263606 3.020323 4.304902 2.143460 5.586732 5.597856 1.104200 6.626505 6.635888 5.954352 5.962738 1.803640 0.000000 3.208442 4.562202 2.763637 3.300284 4.263700 3.020589 4.304730 2.143473 5.586883 5.597593 1.104206 6.626521 6.635734 5.954641 5.962345 1.803613 1.762313 0.000000 5.270879 5.020398 6.770594 5.477166 3.415193 4.795720 3.856599 5.704064 2.168228 3.452636 7.191050 1.095009 2.176466 2.523707 4.368400 7.665269 7.637464 7.637520 0.000000 4.664188 6.492420 7.640858 6.475468 3.914780 5.323510 3.383595 5.655261 3.458184 2.170901 7.045642 2.181831 1.094807 4.367332 2.534482 7.158802 7.648272 7.648067 2.494237 0.000000 C9H7NO3 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 0 170.10119999999995 AuxInfo=1/0/N:11,12,13,9,10,8,5,7,6,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2s3;;s4s5;s1s5;s1s6;s5;s7;s8;s9;s10s12;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.4167404 0.6731045 0.4576019 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= 4278 NPrTT= 22449 LenC2= 4011 LenP2D= 14252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.72D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -626.388815389384 -626.496344977002 -0.107529587618 -626.624706541518 -0.128361564516 -623.081859079305 3.542847462213 -626.267195641096 -3.185336561791 -626.689956770982 -0.422761129886 -626.712602174862 -0.022645403880 -626.717217169179 -0.004614994318 -626.719796320340 -0.002579151160 -626.719897922543 -0.000101602203 -626.719901848706 -0.000003926164 -626.719903601233 -0.000001752527 -626.719906271824 -0.000002670590 -626.719906338204 -0.000000066381 -626.719906116063 0.000000222141 -626.719906405584 -0.000000289521 -626.719906431035 -0.000000025451 -626.719906431661 -0.000000000626 -626.719906431738 -0.000000000077 -626.719906431753 -0.000000000015 -626.719906432 20 6.239172391028e+02 -2.965421442263e+03 9.640019024861e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 4.83D+02 1.33D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 4.14D+02 8.27D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 1.29D+00 1.31D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 1.00D-03 3.93D-03. 50 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 2.04D-07 6.69D-05. 15 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 1.73D-11 8.46D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 3.12D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 307 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.804 -6.838 131.381 -0.008 0.017 48.611 356.308 -27.228 343.213 -0.023 0.058 72.673 (Enter /mnt/data/applications/G09/g09/l716.exe) PT720.700S 2018-03-22T04:46:36.000+01:00 -18.86128 -18.79596 -18.79462 -14.21250 -10.01634 -9.98783 -9.98025 -9.94783 -9.93593 -9.93091 -9.92852 -9.92598 -9.92563 -1.10431 -1.05074 -0.94745 -0.81112 -0.78853 -0.72813 -0.70413 -0.68633 -0.64282 -0.58456 -0.56278 -0.53408 -0.48931 -0.48274 -0.47297 -0.44326 -0.43774 -0.43331 -0.42772 -0.41335 -0.39556 -0.38555 -0.38124 -0.36575 -0.34353 -0.33254 -0.32410 -0.28958 -0.26361 -0.25357 -0.24140 -0.23552 -0.22775 -0.13350 -0.07466 -0.04977 -0.00246 0.03270 0.06335 0.09074 0.09088 0.09448 0.11673 0.12074 0.12468 0.13575 0.13882 0.16259 0.16666 0.16774 0.18770 0.20575 0.22481 0.22681 0.23772 0.24427 0.25557 0.25887 0.27528 0.28234 0.29366 0.29612 0.30625 0.32183 0.33972 0.34633 0.35281 0.36015 0.36248 0.37227 0.37827 0.39707 0.41213 0.41339 0.43053 0.44537 0.45759 0.50289 0.50320 0.51286 0.53954 0.57194 0.57309 0.57607 0.60468 0.61189 0.63517 0.65361 0.65819 0.68371 0.72269 0.73326 0.74117 0.76559 0.79182 0.84840 0.86117 0.88946 0.90731 0.91101 0.93530 0.99450 0.99995 1.03668 1.05493 1.05710 1.08751 1.12340 1.13863 1.20008 1.20301 1.26516 1.29522 1.38686 1.43809 1.56982 1.69862 1.75259 22.25593 22.45239 22.51936 22.54538 22.58375 22.61570 22.65225 22.69452 22.76155 31.34690 41.45776 41.48740 41.55774 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 O O O N C C C C C C C C C H H H H H H H -0.247300 -0.216028 -0.222164 0.038224 0.201656 0.065406 0.170189 0.307347 -0.361709 -0.339599 -0.761602 -0.230932 -0.205413 0.291588 0.260217 0.246230 0.266355 0.266337 0.234556 0.236643 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.247300 -0.216028 -0.222164 0.038224 0.201656 0.065406 0.170189 0.307347 -0.070121 -0.079382 0.017321 0.003624 0.031230 0.00000 1.21559605e+00 1.28587395e+00 2.07814320e-04 1.71803964e+02 -6.83758964e+00 1.31380935e+02 -7.90475145e-03 1.67158205e-02 4.86110473e+01 -0.0004 0.0008 0.0011 3.5298 6.5702 9.6109 68.4405 105.3365 120.4618 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 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 68.3869 105.2646 120.4617 135.3539 169.2093 256.0919 292.1477 310.8765 372.2003 395.9119 432.1914 482.4698 565.5558 571.7927 603.7060 623.6509 662.6274 703.3680 747.1898 747.3153 765.2942 824.4341 871.1137 910.0859 952.9287 988.6360 992.6098 1010.2118 1034.1657 1079.1678 1099.5112 1151.1525 1169.8184 1231.3205 1233.9944 1283.6611 1335.7088 1364.4166 1406.2611 1415.3184 1434.5643 1442.7424 1456.3252 1470.2604 1568.9008 1600.6726 1630.3468 3001.3920 3079.3482 3121.7344 3143.7777 3161.7152 3181.2390 3194.6441 4.6138 1.1893 4.6779 3.8416 8.1692 3.1054 7.3542 4.6010 8.6310 8.2292 3.0655 5.7167 4.0094 5.1628 5.8055 8.0016 6.1349 7.4617 11.6429 5.2176 1.2963 6.7767 1.3463 3.4367 1.3676 3.3429 1.3127 1.9914 1.4779 3.1796 2.8753 1.7378 1.2647 6.3508 3.1868 1.7767 8.4160 5.3879 1.4974 2.8631 2.7557 1.0434 1.0922 3.1391 9.0099 7.8877 8.2828 1.0370 1.0960 1.1008 1.0870 1.0924 1.0974 1.0964 0.0127 0.0078 0.0400 0.0415 0.1378 0.1200 0.3698 0.2620 0.7045 0.7600 0.3374 0.7840 0.7556 0.9945 1.2466 1.8336 1.5871 2.1750 3.8298 1.7168 0.4473 2.7138 0.6019 1.6771 0.7317 1.9251 0.7620 1.1974 0.9313 2.1818 2.0480 1.3568 1.0197 5.6731 2.8591 1.7249 8.8466 5.9096 1.7447 3.3791 3.3414 1.2796 1.3648 3.9981 13.0665 11.9070 12.9715 5.5041 6.1230 6.3203 6.3295 6.4342 6.5432 6.5930 0.0221 0.4720 2.2063 2.9669 3.4349 3.9773 2.2716 0.3283 0.0722 0.4719 7.0505 0.2825 0.0592 3.3153 4.6574 2.2500 5.4481 0.0613 18.1627 1.6191 106.1023 9.4656 0.5779 32.8230 4.3671 21.3632 0.2469 8.8275 7.5630 7.3922 65.8499 36.5403 38.0654 74.7644 20.5287 59.5859 123.2038 120.9393 14.4990 8.5439 31.9071 18.6050 6.3512 30.1761 110.8539 3.7353 3.6923 1.1569 2.2094 9.1053 4.3345 14.0774 6.0461 4.2577 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 0.31 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 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