Gaussian 09 GINC-KIMIK2030 CBGUSER 000167216 EM64L-G09RevD.01 9-Sep-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 200.1518999999999 0 1 AuxInfo=1/0/N:15,16,10,12,8,9,13,14,5,11,4,7,6,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5;s5;s4;s3;s7;s8s11;s9s11;s10;s12s15;s8;s9;s10;s12;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22498.inp" -scrdir="/scratch/" chk=000167216.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 000167216 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 4 5 5 5 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 6 7 25 26 11 27 28 6 7 10 6 8 9 12 13 17 14 18 15 19 13 14 16 20 21 22 16 23 24 1.2399 1.4128 1.0107 1.0116 1.4104 1.0113 1.0113 1.4941 1.3763 1.3777 1.4545 1.3948 1.3949 1.3949 1.395 1.0857 1.3949 1.0868 1.3948 1.0859 1.3948 1.3948 1.3949 1.0871 1.0871 1.087 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 25 11 11 27 6 6 7 6 6 8 1 1 4 2 2 4 5 5 13 5 5 14 4 4 15 3 3 13 7 7 16 8 8 11 9 9 11 10 10 16 12 12 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 26 26 27 28 28 7 10 10 8 9 9 4 5 5 4 12 12 13 17 17 14 18 18 15 19 19 13 14 14 16 20 20 11 21 21 11 22 22 16 23 23 15 24 24 120.7195 119.75 119.5304 120.0364 120.0367 119.9257 120.0267 117.3495 122.6238 119.998 119.9934 120.0086 117.3296 120.2693 122.4012 122.1955 119.1077 118.6968 119.9861 122.4498 117.5641 119.9967 121.4569 118.5464 118.6756 121.6633 119.6611 120.0119 119.9914 119.9966 120.0089 120.7648 119.2263 120.0093 119.3255 120.6653 120.0028 119.3138 120.6834 120.0024 120.0037 119.9938 119.9925 120.013 119.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 27 27 28 28 7 7 10 10 6 6 10 10 6 6 7 7 8 8 9 9 6 6 9 9 6 6 8 8 2 2 4 4 5 5 17 17 5 5 18 18 4 4 19 19 3 3 14 14 3 3 13 13 7 7 20 20 10 10 23 23 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 7 7 7 7 11 11 11 11 6 6 6 6 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 4 12 4 12 13 14 13 14 1 5 1 5 2 12 2 12 15 19 15 19 1 4 1 4 13 17 13 17 14 18 14 18 16 20 16 20 11 21 11 21 11 22 11 22 16 23 16 23 8 21 8 21 9 22 9 22 15 24 15 24 12 24 12 24 -0.1283 179.8074 179.9177 -0.1465 -179.84 0.239 -0.2372 179.8418 90.0237 -89.9933 -89.9778 90.0053 -0.0571 -179.9931 179.9444 0.0084 179.9962 0.0171 -0.0052 -179.9844 179.9864 0.0038 -0.0718 179.9457 179.9472 -0.0202 0.0053 -179.962 -179.9335 0.0324 0.0083 179.9742 -179.9427 0.0563 -0.0047 179.9943 -0.0093 -179.9769 179.9596 -0.008 -0.018 179.9767 -179.9849 0.0098 -0.0016 -179.9995 179.978 -0.0199 -179.9214 0.0457 -0.0004 179.9668 179.9351 -0.0595 0.0141 -179.9806 -0.0019 179.9997 179.999 0.0006 0.0051 -179.9965 -179.9971 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6635 LenP2D= 22431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.15D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00645 0.01390 0.01552 0.01554 0.01680 0.01822 0.01958 0.01973 0.02021 0.02078 0.02143 0.02153 0.02155 0.02156 0.02157 0.02157 0.02158 0.02159 0.02159 0.02165 0.02237 0.02244 0.03092 0.03606 0.06020 0.13441 0.15571 0.15961 0.15986 0.15995 0.15998 0.16000 0.16000 0.16007 0.16017 0.16041 0.16086 0.21956 0.21969 0.22527 0.22914 0.23435 0.23986 0.24479 0.24814 0.25001 0.25085 0.30906 0.34845 0.34966 0.35144 0.35155 0.35187 0.35255 0.35272 0.35350 0.36063 0.38351 0.41302 0.42101 0.42625 0.42784 0.43512 0.44943 0.45293 0.45645 0.45748 0.45755 0.45815 0.46139 0.46447 0.46496 0.46645 0.47563 0.48437 0.49742 0.75997 0.83274 RFO step: Lambda=-2.97246648D-07. 1 2 3 0.00126828 0.00000104 0.00000000 0.00000065 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.44658 2.60510 1.94933 1.92205 2.62999 1.91993 1.91991 2.80339 2.74250 2.69886 2.82369 2.69027 2.69124 2.70573 2.65514 2.06885 2.64787 2.06916 2.65227 2.06774 2.69559 2.69999 2.64762 2.07329 2.07295 2.07302 2.68712 2.06817 2.07177 2.03531 2.10302 2.14240 2.10909 2.11057 2.06342 2.09803 2.12349 2.06104 2.16280 2.06095 2.05535 2.10617 2.05450 2.12242 2.11116 2.09774 2.07429 2.11667 2.09015 2.07528 2.12182 2.05918 2.10218 2.13306 2.06746 2.08211 2.10866 2.10642 2.06807 2.11228 2.07253 2.09802 2.10348 2.09154 2.08809 2.10019 2.09582 2.08715 2.07809 2.10259 2.10247 2.10427 2.08493 2.09373 -0.12775 3.01460 3.08714 -0.05369 3.12152 -0.00971 -0.00394 -3.13517 0.29200 -2.83518 -2.81096 0.34505 -0.05101 3.08983 3.05331 -0.08903 -3.12054 0.05714 0.05890 -3.04661 -2.53126 0.59632 0.51103 -2.64457 3.06346 -0.02766 0.02087 -3.07025 -3.08959 0.04787 -0.04110 3.09636 -3.08424 0.02896 0.05810 -3.11189 0.01244 -3.11632 3.10398 -0.02478 0.02780 -3.12061 -3.10955 0.02522 0.00518 -3.12753 3.11040 -0.02231 3.12552 -0.02888 -0.02622 3.10257 3.13785 0.00304 0.00639 -3.12842 0.00687 3.12401 -3.10592 0.01123 -0.03918 3.12699 3.09354 -0.02349 -0.00005 -0.00008 0.00005 -0.00007 -0.00003 0.00001 0.00001 -0.00003 0.00014 0.00003 0.00003 0.00012 -0.00008 0.00001 -0.00005 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00005 0.00002 0.00002 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00006 0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00007 0.00006 0.00001 -0.00009 0.00008 0.00001 -0.00006 0.00008 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00001 -0.00004 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00031 -0.00031 0.00004 0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00004 -0.00004 -0.00007 -0.00007 0.00001 0.00003 0.00004 0.00006 -0.00010 -0.00009 -0.00011 -0.00010 0.00001 0.00007 0.00002 0.00009 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00002 0.00005 0.00002 -0.00002 0.00000 -0.00008 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00001 -0.00003 -0.00023 0.00017 -0.00013 -0.00008 0.00002 0.00002 -0.00010 0.00038 0.00011 0.00012 0.00029 -0.00017 0.00005 -0.00011 -0.00006 0.00003 -0.00001 -0.00003 0.00005 0.00014 0.00005 0.00003 0.00000 0.00001 0.00002 0.00011 0.00001 0.00002 -0.00038 0.00032 0.00023 0.00009 0.00006 -0.00016 -0.00023 0.00022 -0.00001 -0.00041 0.00030 0.00004 -0.00011 0.00021 -0.00012 0.00005 0.00004 -0.00009 0.00003 -0.00027 0.00024 -0.00004 -0.00004 0.00008 -0.00003 -0.00003 0.00004 -0.00006 0.00000 0.00006 -0.00008 -0.00001 0.00008 -0.00011 0.00024 -0.00013 0.00002 0.00010 -0.00011 -0.00003 0.00008 -0.00005 0.00013 -0.00003 -0.00010 0.00053 0.00150 -0.00208 -0.00111 -0.00046 -0.00037 0.00034 0.00044 -0.00129 0.00019 -0.00059 0.00090 0.00015 -0.00081 -0.00052 -0.00148 -0.00012 0.00024 0.00058 0.00093 0.00064 -0.00081 -0.00014 -0.00158 -0.00041 -0.00032 0.00034 0.00044 0.00051 0.00074 -0.00024 -0.00001 0.00045 0.00009 0.00140 0.00103 -0.00032 -0.00009 -0.00044 -0.00020 0.00013 0.00050 -0.00011 0.00026 0.00045 0.00049 0.00009 0.00013 0.00029 0.00006 0.00020 -0.00003 -0.00019 -0.00056 -0.00010 -0.00047 -0.00038 -0.00045 0.00000 -0.00008 -0.00057 -0.00049 -0.00061 -0.00053 -0.00003 -0.00025 0.00016 -0.00013 -0.00008 0.00002 0.00002 -0.00006 0.00039 0.00011 0.00012 0.00030 -0.00016 0.00005 -0.00011 -0.00006 0.00003 -0.00001 -0.00002 0.00004 0.00014 0.00006 0.00003 0.00001 0.00002 0.00002 0.00011 0.00002 0.00002 -0.00040 0.00031 0.00024 0.00009 0.00006 -0.00016 -0.00021 0.00021 -0.00003 -0.00039 0.00030 0.00003 -0.00010 0.00020 -0.00011 0.00006 0.00002 -0.00009 0.00003 -0.00027 0.00022 -0.00004 -0.00005 0.00009 -0.00002 -0.00002 0.00003 -0.00006 -0.00001 0.00006 -0.00007 -0.00001 0.00007 -0.00011 0.00024 -0.00013 0.00002 0.00010 -0.00011 -0.00004 0.00009 -0.00005 0.00013 -0.00003 -0.00010 0.00022 0.00119 -0.00205 -0.00107 -0.00046 -0.00036 0.00034 0.00044 -0.00130 0.00018 -0.00056 0.00092 0.00011 -0.00085 -0.00059 -0.00155 -0.00011 0.00027 0.00061 0.00100 0.00054 -0.00090 -0.00025 -0.00168 -0.00041 -0.00024 0.00036 0.00052 0.00050 0.00074 -0.00026 -0.00001 0.00050 0.00010 0.00146 0.00105 -0.00034 -0.00009 -0.00052 -0.00026 0.00013 0.00050 -0.00011 0.00025 0.00047 0.00051 0.00008 0.00013 0.00031 0.00006 0.00020 -0.00005 -0.00020 -0.00057 -0.00010 -0.00046 -0.00037 -0.00048 0.00004 -0.00007 -0.00061 -0.00050 -0.00065 -0.00054 2.44656 2.60485 1.94949 1.92192 2.62991 1.91995 1.91993 2.80333 2.74289 2.69898 2.82381 2.69057 2.69108 2.70578 2.65503 2.06878 2.64790 2.06915 2.65225 2.06779 2.69574 2.70005 2.64766 2.07330 2.07297 2.07304 2.68723 2.06818 2.07180 2.03491 2.10333 2.14263 2.10919 2.11062 2.06325 2.09782 2.12370 2.06102 2.16241 2.06125 2.05538 2.10607 2.05470 2.12231 2.11122 2.09776 2.07420 2.11670 2.08989 2.07551 2.12178 2.05914 2.10226 2.13305 2.06743 2.08214 2.10860 2.10641 2.06813 2.11221 2.07253 2.09809 2.10337 2.09178 2.08796 2.10021 2.09592 2.08704 2.07806 2.10268 2.10242 2.10440 2.08490 2.09363 -0.12753 3.01580 3.08509 -0.05477 3.12106 -0.01006 -0.00360 -3.13472 0.29070 -2.83500 -2.81152 0.34597 -0.05090 3.08898 3.05272 -0.09058 -3.12065 0.05741 0.05951 -3.04561 -2.53073 0.59542 0.51079 -2.64625 3.06305 -0.02790 0.02123 -3.06973 -3.08909 0.04861 -0.04135 3.09635 -3.08374 0.02906 0.05955 -3.11084 0.01210 -3.11641 3.10346 -0.02505 0.02794 -3.12011 -3.10967 0.02547 0.00565 -3.12702 3.11048 -0.02219 3.12583 -0.02882 -0.02601 3.10253 3.13765 0.00248 0.00629 -3.12888 0.00650 3.12353 -3.10588 0.01116 -0.03978 3.12649 3.09288 -0.02403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000031 0.004599 0.001268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.892038e-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 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 4 5 5 5 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 6 7 25 26 11 27 28 6 7 10 6 8 9 12 13 17 14 18 15 19 13 14 16 20 21 22 16 23 24 1.2947 1.3786 1.0315 1.0171 1.3917 1.016 1.016 1.4835 1.4513 1.4282 1.4942 1.4236 1.4241 1.4318 1.405 1.0948 1.4012 1.095 1.4035 1.0942 1.4264 1.4288 1.4011 1.0971 1.097 1.097 1.422 1.0944 1.0963 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 25 11 11 27 6 6 7 6 6 8 1 1 4 2 2 4 5 5 13 5 5 14 4 4 15 3 3 13 7 7 16 8 8 11 9 9 11 10 10 16 12 12 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 26 26 27 28 28 7 10 10 8 9 9 4 5 5 4 12 12 13 17 17 14 18 18 15 19 19 13 14 14 16 20 20 11 21 21 11 22 22 16 23 23 15 24 24 116.6147 120.494 122.7503 120.8422 120.9266 118.2251 120.2082 121.667 118.0891 123.9195 118.084 117.7628 120.6748 117.7144 121.6058 120.9608 120.1914 118.8478 121.2763 119.7568 118.905 121.5711 117.9825 120.4459 122.2155 118.4566 119.2961 120.8172 120.6888 118.4915 121.0249 118.7475 120.2076 120.5208 119.8365 119.6387 120.3319 120.0818 119.5851 119.066 120.4696 120.4624 120.5658 119.4576 119.9618 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 25 25 26 26 27 27 28 28 7 7 10 10 6 6 10 10 6 6 7 7 8 8 9 9 6 6 9 9 6 6 8 8 2 2 4 4 5 5 17 17 5 5 18 18 4 4 19 19 3 3 14 14 3 3 13 13 7 7 20 20 10 10 23 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 7 7 7 7 11 11 11 11 6 6 6 6 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 4 12 4 12 13 14 13 14 1 5 1 5 2 12 2 12 15 19 15 19 1 4 1 4 13 17 13 17 14 18 14 18 16 20 16 20 11 21 11 21 11 22 11 22 16 23 16 23 8 21 8 21 9 22 9 22 15 24 15 24 12 24 12 -7.3195 172.7241 176.88 -3.0764 178.8499 -0.5561 -0.2258 -179.6318 16.7301 -162.4436 -161.0564 19.7698 -2.9228 177.0342 174.9418 -5.1012 -178.7937 3.2739 3.3746 -174.5579 -145.0308 34.1665 29.2801 -151.5226 175.5233 -1.5848 1.1955 -175.9126 -177.0205 2.7426 -2.3546 177.4085 -176.7139 1.659 3.3287 -178.2983 0.7127 -178.5522 177.8449 -1.42 1.593 -178.7977 -178.1643 1.4449 0.2971 -179.1942 178.2127 -1.2785 179.0792 -1.6545 -1.502 177.7643 179.7857 0.1745 0.3661 -179.2451 0.3935 178.9927 -177.9559 0.6434 -2.2447 179.1631 177.2466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:15,16,10,12,8,9,13,14,5,11,4,7,6,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5;s5;s4;s3;s7;s8s11;s9s11;s10;s12s15;s8;s9;s10;s12;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.399629 0.000000 6.370150 7.034364 0.000000 2.338962 2.441739 6.577450 0.000000 2.339014 3.574759 4.200127 2.583952 0.000000 1.239907 2.878363 5.654613 1.494101 1.454486 0.000000 3.195020 1.412758 7.167678 1.376308 3.420851 2.486879 0.000000 3.592200 3.845077 3.705419 2.952938 1.394807 2.467716 3.585330 0.000000 2.780163 4.582161 3.705089 3.849070 1.394867 2.467711 4.664511 2.416033 0.000000 3.159084 3.714485 7.134604 1.377722 3.384257 2.453943 2.415961 3.560709 4.621550 0.000000 4.985498 5.764315 1.410412 5.200211 2.789716 4.244202 5.841280 2.416162 2.415977 5.806694 0.000000 4.444348 2.420536 8.233262 2.384064 4.672589 3.760492 1.394924 4.602548 5.981268 2.789590 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-0.64487 -0.88365 -0.91220 -0.66884 0.03208 0.32690 0.31855 0.66894 -0.00296 0.01731 0.27577 0.68601 -0.32785 0.22443 0.13922 -0.34177 0.37080 0.03047 -0.07243 -0.09448 0.08136 0.12702 0.03077 -0.09081 0.50166 0.25106 -0.12754 -0.09857 -0.01758 -0.01677 -0.02378 -0.03651 0.01795 -0.01544 -0.00598 0.02252 -0.00050 0.00362 -0.00307 0.00510 0.01112 0.00019 -0.02522 0.00705 -0.00208 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13248 0.85918 0.97341 0.85367 1.35556 1.07532 0.95725 0.44271 0.20409 0.34390 1.15901 0.83141 0.80824 0.76319 1.05046 1.15214 0.95437 0.32733 0.45757 0.19844 1.15904 0.83140 0.81196 0.75946 0.95312 0.98304 1.21366 0.20152 0.21821 0.56181 1.17416 0.81380 0.75034 0.34531 0.89265 0.86215 0.92936 -0.01931 0.14112 -0.11583 1.17425 0.81385 0.75382 0.38651 0.91637 0.92328 0.82354 -0.11222 -0.26984 0.24121 1.17450 0.81359 0.78629 0.40423 0.95416 0.87129 0.69279 0.08665 0.09770 0.21987 1.17435 0.81388 0.76482 0.32401 0.89928 0.82913 0.86649 -0.04343 0.10182 -0.03844 1.17437 0.81390 0.75633 0.55866 0.94946 0.93695 0.73656 0.10594 0.09434 0.21037 1.17437 0.81397 0.75496 0.54354 0.92326 0.96496 0.73340 0.04773 0.21030 0.20898 1.17433 0.81398 0.75325 0.52056 0.88887 0.81528 0.93746 0.11607 0.18750 0.16327 1.17444 0.81401 0.77380 0.29557 0.85488 0.94007 0.77266 -0.09529 -0.21865 0.16692 1.17427 0.81407 0.74465 0.52971 0.88117 0.84325 0.93311 0.13516 0.21541 0.16828 1.17427 0.81409 0.74441 0.52450 0.91684 0.92877 0.81549 0.08243 0.17325 0.26655 1.17427 0.81408 0.74406 0.54283 0.94138 0.90661 0.81058 0.19136 0.04072 0.25850 1.17433 0.81416 0.74925 0.50474 0.88083 0.83110 0.92819 0.07820 0.20028 0.11266 1.17439 0.81411 0.75564 0.51240 0.89073 0.81467 0.91758 0.17109 0.20943 -0.03428 0.51742 0.21891 0.51432 0.20419 0.51981 0.22758 0.51995 0.25761 0.51906 0.25228 0.51908 0.25117 0.52090 0.24903 0.52106 0.25265 0.49639 0.17947 0.49834 0.20280 0.49703 0.19430 0.49699 0.19425 4.4967 3.7155 2.3831 6.3011 -65.9428 -95.5128 -86.3683 -0.6777 -3.0276 -2.6746 16.6651 -12.9048 -3.7603 -0.6777 -3.0276 -2.6746 141.0304 26.4320 13.2992 35.7896 41.4503 16.1067 -35.8334 -7.9179 7.2897 10.3783 -3152.1092 -774.9420 -456.3174 43.5637 -2.9115 47.7234 2.5748 -44.4289 -20.9856 -695.5947 -776.0130 -226.0760 21.8553 14.6905 -11.5859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:15,16,10,12,8,9,13,14,5,11,4,7,6,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5;s5;s4;s3;s7;s8s11;s9s11;s10;s12s15;s8;s9;s10;s12;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.626845 0.000000 6.398676 8.598134 0.000000 2.415908 2.462741 6.708377 0.000000 2.389202 4.375273 4.260324 2.599397 0.000000 1.294676 2.909274 5.751283 1.483490 1.494230 0.000000 2.898097 1.378559 8.080511 1.451270 3.900848 2.544290 0.000000 3.644844 5.192998 3.731756 3.150078 1.423630 2.575569 4.485110 0.000000 2.834642 5.288121 3.727399 3.823859 1.424143 2.502895 5.040145 2.437976 0.000000 3.694824 3.738677 6.591222 1.428178 3.046953 2.542632 2.469350 3.106723 4.314111 0.000000 5.042899 7.212931 1.391732 5.340743 2.868627 4.359807 6.704020 2.458570 2.454950 5.321183 0.000000 4.324129 2.436339 9.081466 2.482218 5.061993 3.843341 1.431808 5.398399 6.290318 2.816773 7.740652 0.000000 4.792369 6.563477 2.450660 4.538863 2.465316 3.856160 5.889476 1.405039 2.817202 4.358382 1.426446 6.778297 0.000000 4.207668 6.639938 2.451131 5.028757 2.465977 3.806934 6.322455 2.822112 1.401194 5.284437 1.428774 7.508073 2.453686 0.000000 4.880827 4.239327 7.791589 2.479263 4.438244 3.838670 2.862152 4.338468 5.716165 1.403519 6.584022 2.451773 5.515970 6.651758 0.000000 5.124813 3.718115 8.956206 2.855918 5.274801 4.339206 2.465954 5.339197 6.567697 2.435362 7.689554 1.401062 6.621991 7.646107 1.421963 0.000000 3.984190 4.966038 4.606527 2.894107 2.184578 2.815900 4.100855 1.094787 3.435065 2.656565 3.442463 4.800656 2.158638 3.916058 3.676677 4.629001 0.000000 2.524939 5.111522 4.619029 4.058628 2.165741 2.665145 5.088663 3.423607 1.094955 4.764838 3.450836 6.417088 3.911665 2.171899 6.146644 6.856453 4.332309 0.000000 3.995482 4.623624 5.724048 2.173986 2.698602 2.745596 3.456733 2.553411 3.843520 1.094202 4.525098 3.910208 3.607236 4.606545 2.161038 3.426639 2.307973 4.445185 0.000000 4.994394 2.662844 10.100358 3.472690 6.024374 4.722132 2.182850 6.408663 7.212338 3.913838 8.749705 1.097140 7.796892 8.470529 3.446788 2.171057 5.798816 7.255268 5.007057 0.000000 5.744538 7.290792 2.692962 5.217675 3.454901 4.741776 6.523440 2.170506 3.913768 4.848799 2.187623 7.260257 1.096958 3.450171 5.826226 6.962809 2.480102 5.007909 4.089885 8.274000 0.000000 4.868151 7.417007 2.691664 5.961776 3.456638 4.672317 7.208769 3.919105 2.169712 6.270249 2.189169 8.439704 3.449707 1.096997 7.642970 8.624774 5.012985 2.506007 5.588150 9.377791 4.360334 0.000000 5.833676 5.332401 7.966158 3.467956 5.078821 4.715484 3.955993 4.774572 6.308406 2.173808 6.870573 3.442527 5.771226 7.089378 1.094428 2.190363 4.094335 6.826697 2.494015 4.349899 5.935519 8.076240 0.000000 6.199765 4.595755 9.902242 3.952206 6.343568 5.435401 3.454216 6.320962 7.643566 3.430294 8.672021 2.162338 7.555585 8.691390 2.186567 1.096336 5.544297 7.942924 4.334185 2.492257 7.806294 9.677376 2.524449 0.000000 1.807743 1.031542 8.069489 2.610862 3.912409 2.488954 2.058792 4.921819 4.615027 4.017937 6.696050 3.347200 6.220858 5.981527 4.796022 4.517589 4.903640 4.311639 4.725682 3.682601 7.046554 6.673708 5.872360 5.472447 0.000000 3.561117 1.017105 9.588517 3.386957 5.382776 3.924305 2.087571 6.156964 6.283815 4.554331 8.207351 2.640148 7.530560 7.636190 4.828257 4.033909 5.858252 6.064275 5.510568 2.427785 8.220494 8.396734 5.905453 4.735695 1.798265 0.000000 6.827104 9.176677 1.015985 7.389156 4.859724 6.321185 8.748868 4.556072 4.057896 7.353351 2.102134 9.817671 3.374292 2.665759 8.597884 9.751451 5.502067 4.780373 6.487150 10.825789 3.705713 2.472788 8.797473 10.722338 8.566753 10.169896 0.000000 7.099095 9.140781 1.015970 7.161582 4.861681 6.344738 8.533503 4.064348 4.553038 6.907862 2.102972 9.434151 2.668173 3.375904 8.005321 9.203614 4.765242 5.513233 6.019068 10.461761 2.477512 3.704879 8.081479 10.091936 8.690725 10.117317 1.743777 0.000000 1.2394242 0.2826312 0.2389404 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6563 LenP2D= 22071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.98D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.121695270801 -686.220871663471 -0.099176392670 -686.301538021736 -0.080666358264 -683.940737181978 2.360800839758 -686.119921148922 -2.179183966944 -686.390151545489 -0.270230396567 -686.405350454188 -0.015198908699 -686.408122103053 -0.002771648865 -686.408702795135 -0.000580692082 -686.408715452310 -0.000012657175 -686.408717057434 -0.000001605124 -686.408682938441 0.000034118993 -686.408683243274 -0.000000304833 -686.408683170448 0.000000072826 -686.408683288439 -0.000000117991 -686.408683292861 -0.000000004422 -686.408683293221 -0.000000000361 -686.408683293244 -0.000000000023 -686.408683293254 -0.000000000010 -686.408683293 19 6.839307290614e+02 -3.606704741900e+03 1.232757464258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76912441e+00 1.46178653e+00 9.37573460e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003651604 -0.054143829 -0.008312792 -0.001979448 0.006181454 -0.012875123 -0.016439341 -0.007689107 -0.001714153 0.039946532 -0.008307234 -0.012301589 -0.017404356 0.004535262 -0.000447406 -0.005872451 0.013039517 0.003880538 -0.002909839 -0.007504749 0.047179411 0.009586794 0.019839272 0.003820187 0.021699240 -0.007925919 -0.000309371 -0.010862684 0.009259779 -0.013911782 0.040253480 0.020653908 0.004570188 -0.016926818 0.009310097 0.004926740 -0.015892485 0.013051641 0.001476400 -0.003065462 -0.022698307 -0.003519559 -0.007808285 0.007153458 -0.017861618 -0.006634282 0.003825644 0.003562940 -0.007996130 -0.000599368 -0.000540914 -0.005933039 -0.004424986 -0.001013696 0.004787713 -0.002107672 -0.003904101 -0.002104622 0.000056633 0.006598520 0.002161647 0.006086933 0.000965749 0.006139011 -0.002446904 -0.000209971 -0.002641291 0.002407365 -0.005441840 -0.005537500 0.003554193 0.000710897 0.002762039 -0.003840575 0.001448122 -0.000516618 -0.000374704 0.002625685 0.004371765 -0.000436319 0.000015023 0.002468032 0.003544518 0.000583515 0.054143829 0.012918641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -686.438757181421 -686.438968102574 -0.000210921152 -686.438946900446 0.000021202128 -686.438971105788 -0.000024205342 -686.439003116999 -0.000032011211 -686.439002242088 0.000000874911 -686.439003545620 -0.000001303532 -686.439003532996 0.000000012624 -686.439003600159 -0.000000067163 -686.439003600874 -0.000000000715 -686.439003600992 -0.000000000118 -686.439003600973 0.000000000019 -686.439003601 12 6.829421523727e+02 -3.565395060350e+03 1.212780841409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.731791 -14.018893 -13.994595 -9.970133 -9.959347 -9.952253 -9.907691 -9.906010 -9.905407 -9.903441 -9.902845 -9.902506 -9.901777 -9.901711 -9.897885 -9.891929 -0.922089 -0.850304 -0.834420 -0.765991 -0.755395 -0.691272 -0.675882 -0.665253 -0.653738 -0.582135 -0.560405 -0.556261 -0.538713 -0.503484 -0.480775 -0.479159 -0.470040 -0.448162 -0.439231 -0.400270 -0.396566 -0.390405 -0.383830 -0.376257 -0.373112 -0.352852 -0.348385 -0.343119 -0.330329 -0.318706 -0.311946 -0.300090 -0.295462 -0.269127 -0.267803 -0.226195 -0.221458 -0.192758 -0.179509 -0.170154 -0.080523 -0.036637 -0.028940 -0.013704 0.024057 0.050569 0.082621 0.096339 0.099399 0.101090 0.109281 0.127990 0.134041 0.144752 0.155629 0.158992 0.160871 0.165222 0.171571 0.183462 0.203661 0.214539 0.216398 0.225169 0.227907 0.237741 0.246141 0.263759 0.274522 0.282372 0.286979 0.297207 0.299550 0.306901 0.316338 0.336815 0.339044 0.345826 0.357587 0.360888 0.364779 0.366474 0.373385 0.377628 0.383964 0.389777 0.396835 0.400783 0.410331 0.412232 0.415307 0.427962 0.434151 0.434504 0.439769 0.447691 0.451180 0.465672 0.473340 0.492638 0.496878 0.511904 0.517606 0.535631 0.540942 0.547472 0.582742 0.588699 0.617032 0.628394 0.636280 0.648353 0.651179 0.668294 0.676166 0.685537 0.710880 0.712460 0.769183 0.780824 0.802904 0.827519 0.857739 0.876437 0.897042 0.916633 0.931803 0.940461 0.959417 0.968976 0.985357 0.997609 1.001528 1.044256 1.052415 1.069583 1.094613 1.105127 1.131174 1.147368 1.168804 1.190001 1.211576 1.225022 1.241089 1.320727 1.373301 1.408050 1.425875 1.475149 1.496754 1.690508 22.263868 22.425983 22.524846 22.565590 22.574566 22.584595 22.616326 22.671468 22.681108 22.709530 22.728229 22.784142 22.786155 31.482111 31.514032 41.570834 29.117580 22.046933 22.045699 15.955689 15.957789 15.956474 15.954454 15.956023 15.953554 15.954812 15.954327 15.954899 15.953687 15.954353 15.954666 15.955675 2.534723 1.859115 1.888290 1.573593 1.569203 1.650556 1.618325 1.690554 1.700473 1.696534 1.418996 1.437439 1.562741 1.485662 1.352267 1.296700 1.290791 1.453687 1.526115 1.521191 1.417560 1.322682 1.394772 1.228523 1.188234 1.612877 1.389433 1.115803 1.682642 1.509336 1.407900 1.479471 1.425470 1.278798 1.362538 1.153770 1.325146 2.200178 1.736023 1.486348 1.800884 1.387173 1.471967 1.575269 1.752088 1.278908 1.323098 1.301903 1.243285 1.526237 1.278281 1.800302 1.217131 1.263591 1.304967 1.476057 1.355425 1.371683 1.465231 1.497413 1.336409 1.395718 1.321498 1.383303 1.460937 1.384578 1.170422 1.293822 1.380092 1.387015 1.365067 1.622662 1.311097 1.343029 1.490165 1.447868 1.440484 2.114933 1.783542 2.002583 1.643984 1.574654 1.967945 1.797736 1.685404 1.716993 1.807531 1.845730 1.722864 1.916252 2.023404 2.035077 2.242018 2.239091 2.115258 2.110493 2.057823 1.697897 1.901873 1.823992 1.880780 2.512695 2.272136 1.958997 2.128396 1.972393 1.972237 2.012593 2.212382 3.147292 2.724829 2.309406 1.887628 2.741302 2.221266 2.504442 2.517140 2.845686 2.533554 2.419901 2.706819 2.579302 2.807191 2.413860 3.130321 2.856516 2.826418 2.868747 2.895820 2.818286 2.934125 2.951095 2.950022 3.026189 3.070324 3.033476 2.892481 2.802697 2.591709 2.712857 2.822814 2.634627 2.774783 2.686593 2.707700 2.743112 2.761770 3.409722 3.333883 3.022540 3.160733 5.202847 57.414139 57.407708 57.412541 57.408285 57.406320 57.403079 57.403353 57.396870 57.395766 57.396811 57.394304 57.378514 57.383051 80.071021 80.071714 105.844037 6.829421523727D+02 PT2788.600S Sat Sep 9 20:20:45 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.197570 -0.702172 -0.693227 0.226255 0.349228 -0.101082 0.308094 -0.336880 -0.375478 -0.370588 0.521596 -0.439077 -0.440608 -0.424395 -0.273753 -0.225764 0.263668 0.281490 0.252611 0.222437 0.228659 0.229751 0.230074 0.226291 0.324138 0.298861 0.308673 0.308766 0.00000 -9.95225 -9.90769 -9.90601 -9.90541 -9.90344 -9.90285 -9.90251 -9.90178 -9.90171 -9.89788 -9.89193 -0.92209 -0.85030 -0.83442 -0.76599 -0.75540 -0.69127 -0.67588 -0.66525 -0.65374 -0.58214 -0.56040 -0.55626 -0.53871 -0.50348 -0.48078 -0.47916 -0.47004 -0.44816 -0.43923 -0.40027 -0.39657 -0.39040 -0.38383 -0.37626 -0.37311 -0.35285 -0.34839 -0.34312 -0.33033 -0.31871 -0.31195 -0.30009 -0.29546 -0.26913 -0.26780 -0.22620 -0.22146 -0.19276 -0.17951 -0.17015 -0.08052 -0.03664 -0.02894 -0.01370 0.02406 0.05057 0.08262 0.09634 0.09940 0.10109 0.10928 0.12799 0.13404 0.14475 0.15563 0.15899 0.16087 0.16522 0.17157 0.18346 0.20366 0.21454 0.21640 0.22517 0.22791 0.23774 0.24614 0.26376 0.27452 0.28237 0.28698 0.29721 0.29955 0.30690 0.31634 0.33682 0.33904 0.34583 0.35759 0.36089 0.36478 0.36647 0.37338 0.37763 0.38396 0.38978 0.39684 0.40078 0.41033 0.41223 0.41531 0.42796 0.43415 0.43450 0.43977 0.44769 0.45118 0.46567 0.47334 0.49264 0.49688 0.51190 0.51761 0.53563 0.54094 0.54747 0.58274 0.58870 0.61703 0.62839 0.63628 0.64835 0.65118 0.66829 0.67617 0.68554 0.71088 0.71246 0.76918 0.78082 0.80290 0.82752 0.85774 0.87644 0.89704 0.91663 0.93180 0.94046 0.95942 0.96898 0.98536 0.99761 1.00153 1.04426 1.05242 1.06958 1.09461 1.10513 1.13117 1.14737 1.16880 1.19000 1.21158 1.22502 1.24109 1.32073 1.37330 1.40805 1.42587 1.47515 1.49675 1.69051 22.26387 22.42598 22.52485 22.56559 22.57457 22.58459 22.61633 22.67147 22.68111 22.70953 22.72823 22.78414 22.78616 31.48211 31.51403 41.57083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13249 0.85924 0.96354 0.89169 1.33267 1.02710 1.01592 0.47568 0.28052 0.34345 1.15908 0.83129 0.81823 0.76795 1.03039 1.06286 1.05230 0.26940 0.34976 0.33601 1.15903 0.83141 0.81183 0.75621 0.96935 0.98063 1.20467 0.21364 0.21733 0.54328 1.17427 0.81391 0.74194 0.46798 0.88161 0.86899 0.87756 -0.10508 0.11765 0.00217 1.17431 0.81393 0.74794 0.44988 0.89426 0.90705 0.81941 -0.08602 -0.24576 0.22224 1.17458 0.81371 0.78287 0.39889 0.93671 0.79929 0.74310 0.02379 0.10524 0.16200 1.17445 0.81390 0.76711 0.36061 0.93746 0.80605 0.80416 -0.10313 0.06987 0.07014 1.17441 0.81396 0.75462 0.55800 0.92760 0.92527 0.75080 0.12470 0.09321 0.23361 1.17442 0.81399 0.75572 0.55806 0.90394 0.95571 0.74063 0.04960 0.19820 0.20616 1.17441 0.81394 0.75498 0.56654 0.93899 0.80902 0.85566 0.14383 0.16149 0.13322 1.17446 0.81409 0.77109 0.31935 0.83948 0.93982 0.76901 -0.07098 -0.21397 0.16519 1.17432 0.81412 0.74470 0.54134 0.89808 0.85950 0.87676 0.12754 0.19076 0.18813 1.17431 0.81415 0.74279 0.53905 0.90085 0.91645 0.81993 0.10078 0.14924 0.27060 1.17431 0.81413 0.74296 0.54901 0.92497 0.89314 0.81794 0.19004 0.04319 0.26798 1.17435 0.81419 0.74689 0.52663 0.89695 0.85173 0.87688 -0.00794 0.22675 0.18945 1.17445 0.81411 0.75896 0.52586 0.92574 0.82183 0.84521 0.10968 0.15140 0.07802 0.51601 0.21364 0.51181 0.22301 0.51646 0.21627 0.51501 0.26848 0.51504 0.26540 0.51491 0.26633 0.51608 0.25694 0.51633 0.26045 0.46254 0.15899 0.49688 0.20836 0.49481 0.19514 0.49494 0.19573 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.322296 -0.677290 -0.687376 0.159005 0.302769 0.059816 0.299387 -0.356172 -0.356419 -0.352089 0.492449 -0.415250 -0.428139 -0.417690 -0.295880 -0.205274 0.270347 0.265184 0.267270 0.216508 0.219563 0.218752 0.226987 0.223219 0.378472 0.294762 0.310055 0.309330 0.00000 8.89391687e-01 9.41013348e-01 -4.10380011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2606 2.3918 -1.0431 3.4524 -55.5502 -88.8027 -94.4809 7.0309 -11.8089 -3.9916 24.0611 -9.1914 -14.8697 7.0309 -11.8089 -3.9916 101.2848 -3.0888 -34.1642 19.5519 16.3203 -21.6990 -30.1688 -11.3286 -22.4592 14.8956 -3260.7437 -780.0601 -516.3466 51.1036 -93.2370 -30.3361 182.3449 197.5701 171.1042 -748.4851 -818.0193 -209.3042 -47.0988 43.7125 -1.9357 0 -686.4390036 8.826E-9 5.673E-5 17.8888375,-6.8336086,-11.0552289,5.2272988,-8.779634,-2.9676531 C01 [X(C13H12N2O1)] 0.8893917 0.9410133 -0.41038 @ -0.000053046 0.000069388 0.000021293 -0.000158297 0.000026920 -0.000025721 -0.000058637 -0.000020886 0.000005494 0.000163103 0.000127867 0.000006019 0.000071273 -0.000193157 -0.000061985 -0.000016450 -0.000095733 -0.000022401 -0.000079255 -0.000204360 0.000081591 0.000048464 0.000167037 -0.000011643 -0.000042168 0.000054682 0.000045539 -0.000019186 0.000034114 -0.000009483 0.000061479 -0.000024080 -0.000010947 -0.000027359 0.000028095 0.000040052 -0.000106329 0.000044704 0.000007484 0.000002569 -0.000011598 0.000022523 0.000039652 0.000019574 -0.000023764 -0.000003520 -0.000024541 0.000011081 0.000000082 -0.000040022 0.000014307 -0.000008904 0.000005598 -0.000008430 0.000009466 -0.000005886 -0.000013899 0.000004625 0.000007151 0.000011810 0.000023231 -0.000001205 -0.000010766 0.000006248 0.000006216 -0.000023767 -0.000013963 -0.000011773 -0.000013497 -0.000000537 0.000009716 0.000001481 0.000057481 -0.000008122 -0.000026005 0.000066711 0.000025615 -0.000009817 0.000017218 0.000009376 0.000001261 0.000016051 0.000005312 0.000002188 200.1518999999999 AuxInfo=1/0/N:15,16,10,12,8,9,13,14,5,11,4,7,6,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5;s5;s4;s3;s7;s8s11;s9s11;s10;s12s15;s8;s9;s10;s12;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000167216 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:15,16,10,12,8,9,13,14,5,11,4,7,6,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5;s5;s4;s3;s7;s8s11;s9s11;s10;s12s15;s8;s9;s10;s12;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23289.inp" -scrdir="/scratch/" chk=000167216-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 000167216 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000210 0.000055 0.016434 0.004998 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.121680e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.2330568241 184 432 184 56 56 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:15,16,10,12,8,9,13,14,5,11,4,7,6,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5;s5;s4;s3;s7;s8s11;s9s11;s10;s12s15;s8;s9;s10;s12;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.626846 0.000000 6.398675 8.598134 0.000000 2.415908 2.462741 6.708377 0.000000 2.389201 4.375273 4.260324 2.599398 0.000000 1.294676 2.909274 5.751283 1.483490 1.494231 0.000000 2.898098 1.378559 8.080511 1.451270 3.900849 2.544290 0.000000 3.644845 5.192998 3.731756 3.150078 1.423631 2.575569 4.485110 0.000000 2.834641 5.288121 3.727399 3.823859 1.424143 2.502895 5.040146 2.437977 0.000000 3.694825 3.738677 6.591222 1.428178 3.046954 2.542631 2.469350 3.106723 4.314112 0.000000 5.042899 7.212931 1.391732 5.340743 2.868626 4.359807 6.704020 2.458570 2.454950 5.321183 0.000000 4.324129 2.436338 9.081466 2.482218 5.061993 3.843341 1.431808 5.398399 6.290318 2.816773 7.740652 0.000000 4.792369 6.563478 2.450659 4.538864 2.465317 3.856160 5.889477 1.405040 2.817203 4.358383 1.426446 6.778298 0.000000 4.207667 6.639939 2.451130 5.028758 2.465977 3.806935 6.322455 2.822112 1.401194 5.284437 1.428773 7.508073 2.453686 0.000000 4.880827 4.239327 7.791589 2.479264 4.438244 3.838670 2.862152 4.338468 5.716165 1.403519 6.584022 2.451773 5.515970 6.651758 0.000000 5.124813 3.718115 8.956205 2.855918 5.274802 4.339205 2.465954 5.339196 6.567697 2.435361 7.689554 1.401062 6.621991 7.646107 1.421962 0.000000 3.984190 4.966038 4.606527 2.894107 2.184578 2.815900 4.100856 1.094786 3.435065 2.656565 3.442463 4.800656 2.158638 3.916058 3.676678 4.629001 0.000000 2.524939 5.111523 4.619029 4.058628 2.165741 2.665145 5.088664 3.423608 1.094955 4.764839 3.450836 6.417088 3.911665 2.171900 6.146645 6.856453 4.332309 0.000000 3.995483 4.623624 5.724048 2.173986 2.698602 2.745595 3.456734 2.553411 3.843521 1.094202 4.525099 3.910208 3.607237 4.606545 2.161038 3.426639 2.307973 4.445185 0.000000 4.994395 2.662844 10.100358 3.472690 6.024374 4.722133 2.182850 6.408664 7.212338 3.913839 8.749705 1.097141 7.796893 8.470530 3.446789 2.171058 5.798817 7.255268 5.007057 0.000000 5.744538 7.290792 2.692962 5.217675 3.454901 4.741776 6.523440 2.170505 3.913768 4.848799 2.187624 7.260257 1.096958 3.450171 5.826226 6.962808 2.480102 5.007909 4.089885 8.274000 0.000000 4.868150 7.417007 2.691663 5.961776 3.456637 4.672317 7.208769 3.919105 2.169711 6.270249 2.189168 8.439704 3.449706 1.096996 7.642970 8.624773 5.012984 2.506007 5.588150 9.377791 4.360334 0.000000 5.833676 5.332400 7.966158 3.467956 5.078821 4.715483 3.955993 4.774572 6.308406 2.173808 6.870573 3.442526 5.771226 7.089378 1.094427 2.190362 4.094336 6.826697 2.494015 4.349899 5.935519 8.076240 0.000000 6.199765 4.595755 9.902242 3.952205 6.343569 5.435401 3.454216 6.320962 7.643566 3.430294 8.672020 2.162338 7.555585 8.691390 2.186567 1.096336 5.544297 7.942924 4.334184 2.492258 7.806293 9.677376 2.524448 0.000000 1.807743 1.031543 8.069489 2.610862 3.912408 2.488954 2.058792 4.921819 4.615027 4.017937 6.696049 3.347201 6.220859 5.981527 4.796022 4.517589 4.903640 4.311639 4.725682 3.682602 7.046554 6.673707 5.872360 5.472447 0.000000 3.561118 1.017105 9.588517 3.386957 5.382776 3.924305 2.087571 6.156964 6.283815 4.554331 8.207351 2.640147 7.530560 7.636190 4.828257 4.033909 5.858252 6.064276 5.510568 2.427785 8.220494 8.396734 5.905453 4.735695 1.798266 0.000000 6.827104 9.176677 1.015985 7.389156 4.859724 6.321185 8.748868 4.556072 4.057896 7.353351 2.102134 9.817670 3.374292 2.665759 8.597884 9.751451 5.502066 4.780372 6.487150 10.825789 3.705714 2.472788 8.797473 10.722337 8.566752 10.169897 0.000000 7.099095 9.140782 1.015971 7.161582 4.861681 6.344739 8.533504 4.064348 4.553039 6.907862 2.102972 9.434151 2.668173 3.375904 8.005322 9.203614 4.765242 5.513233 6.019069 10.461761 2.477513 3.704879 8.081479 10.091936 8.690725 10.117318 1.743777 0.000000 C13H12N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:15,16,10,12,8,9,13,14,5,11,4,7,6,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5;s5;s4;s3;s7;s8s11;s9s11;s10;s12s15;s8;s9;s10;s12;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2394242 0.2826311 0.2389404 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6563 LenP2D= 22071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.98D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.175555052780 -686.263938911294 -0.088383858514 -686.316957769169 -0.053018857875 -685.733973659970 0.582984109199 -686.387838219626 -0.653864559655 -686.433497324719 -0.045659105094 -686.438395328166 -0.004898003447 -686.438821053858 -0.000425725692 -686.438893764107 -0.000072710249 -686.438909137542 -0.000015373435 -686.438983483469 -0.000074345927 -686.438981347656 0.000002135813 -686.438984031912 -0.000002684256 -686.438984001956 0.000000029956 -686.438984044730 -0.000000042774 -686.438984047433 -0.000000002703 -686.438984047586 -0.000000000153 -686.438984047611 -0.000000000025 -686.438984047617 -0.000000000007 -686.438984048 19 6.829423238621e+02 -3.565395542203e+03 1.212781177469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022808. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.24D-15 1.15D-09 XBig12= 9.31D+02 2.19D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.36D+02 2.17D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 5.15D-01 1.02D-01. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 2.11D-04 2.08D-03. 62 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 5.81D-08 2.47D-05. 11 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 6.72D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 1.64D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.143 5.640 166.689 9.913 -3.714 80.028 537.988 37.710 400.037 30.346 -10.302 136.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1478.300S Sat Sep 9 20:27:06 2017 -18.73179 -14.01888 -13.99459 -9.97013 -9.95933 -9.95225 -9.90768 -9.90601 -9.90541 -9.90343 -9.90283 -9.90250 -9.90177 -9.90171 -9.89788 -9.89193 -0.92209 -0.85030 -0.83442 -0.76599 -0.75540 -0.69127 -0.67588 -0.66525 -0.65374 -0.58213 -0.56040 -0.55626 -0.53871 -0.50348 -0.48077 -0.47915 -0.47004 -0.44816 -0.43923 -0.40027 -0.39656 -0.39040 -0.38383 -0.37626 -0.37311 -0.35285 -0.34838 -0.34311 -0.33033 -0.31871 -0.31194 -0.30009 -0.29546 -0.26912 -0.26780 -0.22619 -0.22146 -0.19276 -0.17951 -0.17016 -0.08052 -0.03663 -0.02894 -0.01371 0.02406 0.05058 0.08262 0.09635 0.09941 0.10110 0.10929 0.12799 0.13405 0.14476 0.15564 0.15900 0.16088 0.16523 0.17157 0.18348 0.20368 0.21455 0.21641 0.22520 0.22792 0.23772 0.24617 0.26378 0.27455 0.28242 0.28706 0.29723 0.29959 0.30693 0.31642 0.33681 0.33902 0.34584 0.35758 0.36091 0.36480 0.36650 0.37339 0.37764 0.38399 0.38981 0.39685 0.40080 0.41038 0.41227 0.41531 0.42799 0.43419 0.43450 0.43979 0.44774 0.45118 0.46571 0.47337 0.49263 0.49691 0.51191 0.51760 0.53563 0.54094 0.54747 0.58272 0.58868 0.61703 0.62838 0.63629 0.64834 0.65112 0.66829 0.67617 0.68553 0.71086 0.71245 0.76918 0.78082 0.80291 0.82751 0.85775 0.87642 0.89707 0.91663 0.93183 0.94047 0.95942 0.96897 0.98536 0.99760 1.00154 1.04427 1.05243 1.06957 1.09467 1.10513 1.13117 1.14736 1.16883 1.19003 1.21155 1.22503 1.24111 1.32075 1.37335 1.40808 1.42588 1.47516 1.49675 1.69050 22.26387 22.42599 22.52485 22.56560 22.57458 22.58460 22.61633 22.67147 22.68111 22.70954 22.72824 22.78415 22.78616 31.48212 31.51404 41.57083 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.322282 -0.677292 -0.687442 0.159099 0.302898 0.059952 0.299276 -0.356292 -0.356453 -0.352130 0.492527 -0.415256 -0.428129 -0.417755 -0.295852 -0.205324 0.270340 0.265171 0.267266 0.216518 0.219546 0.218777 0.226988 0.223236 0.378469 0.294765 0.310053 0.309325 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N C C C C C C C C C C C C C -0.322282 -0.004058 -0.068063 0.159099 0.302898 0.059952 0.299276 -0.085952 -0.091281 -0.084865 0.492527 -0.198738 -0.208583 -0.198978 -0.068863 0.017912 0.00000 -1.00551164e+00 -8.84215465e-01 2.28081898e-01 2.87142682e+02 5.63981365e+00 1.66688935e+02 9.91326129e+00 -3.71401865e+00 8.00275740e+01 -7.7473 -3.3736 -1.6961 0.0004 0.0006 0.0007 46.2844 62.3384 75.0829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.2641 62.3068 75.0635 127.4254 169.8473 216.6722 236.2885 257.3253 302.8901 374.9346 392.2643 395.9525 404.0499 413.9942 429.9744 434.2154 476.9010 492.2589 526.5308 537.6788 561.8577 610.2731 634.6760 676.8133 681.8694 734.6311 760.7277 767.8043 805.5349 809.0391 819.7876 827.0026 841.8734 852.3461 915.8163 950.0737 965.3674 970.5700 985.2186 1000.9934 1019.1040 1025.0810 1058.0390 1132.9102 1139.6688 1162.7503 1174.9630 1192.1718 1279.6320 1306.0315 1312.5316 1325.4084 1333.4895 1378.5700 1400.7975 1415.3088 1443.9485 1468.1722 1506.7833 1516.9993 1559.1057 1571.7466 1587.7587 1626.1229 1628.6643 1644.3607 3116.1583 3119.6865 3122.6003 3136.4316 3148.5827 3154.0347 3159.6020 3169.5763 3328.5269 3561.6863 3633.3404 3701.8003 4.7745 4.3382 4.5135 6.8770 4.4554 4.8321 5.1020 4.8496 4.9245 2.9187 4.1733 1.3959 1.0770 2.9563 2.9302 3.0143 1.2877 4.2894 3.3252 3.3067 5.9899 5.7941 6.6121 3.6532 5.5799 2.8062 1.4936 2.0541 4.0567 1.5557 1.3097 5.0657 1.9866 1.5150 5.9345 1.3997 1.3513 1.3565 1.2825 2.7970 1.4784 2.0825 1.7493 1.2333 2.0275 1.6593 1.0746 1.1645 1.8466 2.2787 1.4867 2.8047 2.4858 4.1500 6.2584 3.5524 3.9771 2.4709 4.4635 3.1672 3.5265 6.7976 1.6084 6.3365 3.5756 1.3598 1.0864 1.0887 1.0888 1.0897 1.0934 1.0943 1.0955 1.0990 1.0595 1.0450 1.0914 1.1040 0.0060 0.0099 0.0150 0.0658 0.0757 0.1337 0.1678 0.1892 0.2662 0.2417 0.3783 0.1289 0.1036 0.2985 0.3192 0.3348 0.1726 0.6124 0.5431 0.5632 1.1141 1.2714 1.5693 0.9860 1.5285 0.8923 0.5093 0.7135 1.5509 0.6000 0.5186 2.0413 0.8296 0.6485 2.9326 0.7444 0.7419 0.7529 0.7335 1.6512 0.9047 1.2893 1.1537 0.9326 1.5515 1.3217 0.8741 0.9751 1.7815 2.2901 1.5090 2.9029 2.6043 4.6468 7.2354 4.1925 4.8857 3.1381 5.9707 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