Gaussian 09 GINC-KIMIK2032 CBGUSER 000235291 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.1212999999999 0 1 AuxInfo=1/0/N:14,15,16,13,11,8,9,10,12,6,7,4,5,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1/rA:28OO1O1NNNN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s2s5s8;s6s7;s3s4s5;s1s11;s4;s5;s1;s6;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28684.inp" -scrdir="/scratch/" chk=000235291.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 000235291 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 11 13 13 14 14 14 15 15 15 16 16 16 13 16 10 12 9 12 14 10 12 15 8 11 17 9 11 9 10 13 18 19 20 21 22 23 24 25 26 27 28 1.4329 1.4443 1.2137 1.2159 1.3912 1.4317 1.4829 1.4396 1.4274 1.4897 1.4033 1.3878 1.0084 1.3913 1.3763 1.4239 1.445 1.4983 1.1084 1.1128 1.1072 1.1046 1.1047 1.1066 1.1037 1.1038 1.0978 1.094 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 13 9 9 12 10 10 12 8 8 11 9 6 6 9 4 4 7 2 2 5 6 6 7 3 3 4 1 1 1 11 11 18 4 4 4 20 20 21 5 5 5 23 23 24 1 1 1 26 26 27 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 12 14 14 12 15 15 11 17 17 11 9 10 10 7 8 8 5 8 8 7 13 13 4 5 5 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 114.4199 119.8034 120.3464 119.8494 126.4104 118.2385 115.351 106.7297 125.2217 128.0248 104.7508 105.8458 130.0878 124.0663 128.8954 120.6314 110.473 120.4352 127.8423 111.7224 112.1978 123.4465 124.3479 120.4683 122.1664 117.3652 110.4123 111.8891 102.5672 111.1578 111.1485 109.3698 110.1071 110.2198 110.2414 108.9407 108.9176 108.3723 109.9268 110.3805 110.385 108.9155 108.9023 108.2867 102.2647 110.3733 110.856 110.6943 111.0903 111.2382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 13 13 13 12 12 14 14 9 9 14 14 9 9 9 12 12 12 12 12 15 15 10 10 15 15 10 10 10 12 12 12 11 11 17 17 8 8 17 17 11 11 9 9 6 6 10 10 6 6 9 9 6 6 6 7 7 7 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 16 16 16 9 9 9 9 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 8 8 8 8 11 11 11 11 9 9 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 18 19 26 27 28 7 8 7 8 3 5 3 5 20 21 22 20 21 22 2 8 2 8 3 4 3 4 23 24 25 23 24 25 9 10 9 10 7 13 7 13 4 8 6 13 4 7 4 7 2 5 2 5 1 18 19 1 18 19 80.4197 -43.952 -161.0666 -179.1452 63.0475 -60.663 179.8698 0.046 -0.4621 179.7141 179.89 -0.2444 0.2202 -179.9142 179.9878 59.7763 -59.8155 -0.3442 -120.5557 119.8525 -179.8108 0.0804 0.3255 -179.7833 -179.9551 0.1817 -0.088 -179.9512 0.1218 -120.0454 120.2755 -179.7568 60.076 -59.6031 -0.5288 179.5924 -178.8695 1.2516 0.3911 179.411 178.6703 -2.3098 179.8899 -0.272 -0.0751 -179.0846 -179.6387 0.5077 0.2494 -179.6042 -0.557 179.5617 179.5837 -0.2976 28.846 153.6361 -84.2883 -152.2531 -27.463 94.6126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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= 6555 LenP2D= 21907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.28D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00508 0.00596 0.00995 0.01084 0.01159 0.01191 0.01266 0.01348 0.01390 0.01463 0.01594 0.01717 0.01736 0.01944 0.03648 0.04577 0.06207 0.07302 0.07356 0.07395 0.07561 0.07618 0.10164 0.10542 0.11434 0.13486 0.14666 0.15922 0.15991 0.15999 0.16000 0.16005 0.16034 0.16061 0.16367 0.16808 0.19770 0.21912 0.23850 0.24471 0.24824 0.24998 0.24999 0.25001 0.25232 0.25984 0.27426 0.27890 0.32132 0.32400 0.32750 0.32921 0.32961 0.33170 0.33183 0.33261 0.33269 0.33482 0.33900 0.34221 0.34384 0.34513 0.34936 0.37170 0.38551 0.39359 0.39798 0.41764 0.42151 0.43941 0.44991 0.46158 0.46444 0.48484 0.51071 0.78204 0.98650 RFO step: Lambda=-1.46987322D-07. 1 2 0.00128982 0.00000082 0.00000050 0.00000009 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 A46 A47 A48 A49 A50 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 2.77333 2.78039 2.39767 2.38742 2.61902 2.67876 2.78865 2.72180 2.69592 2.79943 2.63921 2.61687 1.92940 2.63007 2.57493 2.65264 2.71974 2.84455 2.09370 2.08804 2.07784 2.08407 2.08420 2.07832 2.08273 2.08287 2.07971 2.09495 2.09594 1.96656 2.08829 2.10541 2.08948 2.21863 2.05343 2.01113 1.87502 2.20998 2.19777 1.81794 1.83102 2.28767 2.16442 2.21298 2.12224 1.94788 2.14078 2.20638 1.93603 1.95286 2.12771 2.20164 2.13113 2.11537 2.03668 1.94556 1.96241 1.82271 1.89959 1.93700 1.89547 1.87752 1.92090 1.92171 1.92418 1.92299 1.89669 1.87234 1.92122 1.92110 1.93038 1.92978 1.88932 1.84537 1.93549 1.95074 1.91499 1.91262 1.90385 1.30736 -0.83130 -2.88309 3.12782 1.05318 -1.07536 3.12748 0.00035 -0.01493 3.14112 3.13839 -0.00533 -0.00238 3.13708 3.13366 1.03683 -1.05367 -0.00876 -2.10559 2.08710 -3.13460 0.00762 0.00687 -3.13409 3.14046 0.00098 -0.00101 -3.14049 -0.00615 -2.10753 2.09444 3.13534 1.03396 -1.04726 -0.00800 3.12047 -3.11968 0.00879 0.00327 3.10020 3.11521 -0.07104 -3.13667 -0.00832 0.00300 -3.09165 3.13945 0.01031 0.00980 -3.11934 0.00310 -3.13914 3.12940 -0.01285 0.60996 2.78430 -1.41390 -2.58295 -0.40861 1.67637 -0.00004 -0.00004 0.00008 0.00013 -0.00002 0.00001 0.00000 0.00009 -0.00008 0.00002 0.00009 -0.00004 -0.00002 0.00005 0.00003 0.00000 -0.00008 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00006 0.00005 0.00001 0.00000 0.00005 -0.00005 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00007 -0.00006 0.00000 -0.00004 -0.00006 0.00007 -0.00006 0.00023 0.00002 -0.00004 0.00007 -0.00006 0.00002 -0.00001 0.00001 -0.00004 -0.00007 0.00004 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 0.00006 -0.00008 -0.00004 0.00009 -0.00005 0.00008 -0.00007 -0.00001 -0.00001 -0.00009 0.00010 -0.00002 -0.00003 -0.00008 0.00011 -0.00008 0.00005 0.00003 -0.00003 0.00019 -0.00016 0.00003 0.00012 -0.00015 0.00002 0.00003 -0.00004 0.00006 0.00006 0.00010 -0.00014 -0.00001 -0.00006 -0.00002 0.00003 0.00005 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00004 0.00000 0.00009 0.00004 0.00004 -0.00003 -0.00005 -0.00009 -0.00001 0.00008 0.00007 0.00011 0.00007 0.00013 -0.00006 0.00006 -0.00006 0.00006 -0.00012 0.00005 -0.00013 0.00004 -0.00013 -0.00012 -0.00013 -0.00012 -0.00011 -0.00013 0.00001 -0.00012 0.00007 -0.00006 0.00015 -0.00001 0.00010 -0.00006 -0.00001 0.00000 -0.00004 0.00003 0.00005 0.00001 -0.00017 0.00020 -0.00017 0.00020 0.00007 0.00010 0.00005 0.00009 -0.00008 -0.00019 0.00007 0.00002 0.00013 0.00023 -0.00021 -0.00010 -0.00034 -0.00021 0.00008 0.00022 0.00001 0.00003 -0.00014 0.00006 0.00008 -0.00009 -0.00004 -0.00010 0.00008 0.00012 -0.00004 0.00002 0.00000 0.00018 -0.00011 0.00005 0.00017 -0.00007 -0.00002 0.00008 0.00005 -0.00001 -0.00014 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00010 0.00010 0.00000 -0.00008 -0.00002 0.00010 0.00002 -0.00014 0.00012 0.00008 0.00002 0.00003 -0.00005 -0.00003 0.00011 -0.00007 -0.00017 0.00013 0.00004 -0.00004 0.00024 -0.00018 -0.00001 -0.00007 0.00008 0.00018 0.00000 -0.00008 -0.00016 0.00002 0.00004 0.00001 -0.00002 0.00005 0.00005 -0.00002 -0.00006 0.00004 -0.00001 0.00003 0.00002 0.00000 -0.00009 0.00004 0.00002 0.00001 0.00005 -0.00002 -0.00009 -0.00102 -0.00095 -0.00095 -0.00021 -0.00030 -0.00020 0.00069 0.00028 0.00040 -0.00001 -0.00041 -0.00010 -0.00013 0.00019 -0.00059 -0.00065 -0.00058 -0.00088 -0.00093 -0.00087 -0.00075 0.00052 -0.00076 0.00051 -0.00002 -0.00033 -0.00001 -0.00033 -0.00026 -0.00030 -0.00022 -0.00026 -0.00031 -0.00022 0.00074 0.00077 0.00043 0.00046 -0.00090 -0.00046 -0.00059 -0.00015 -0.00052 -0.00015 0.00064 0.00016 -0.00003 -0.00038 -0.00005 -0.00041 0.00098 -0.00035 0.00102 -0.00031 0.00105 0.00106 0.00102 0.00156 0.00158 0.00153 -0.00011 -0.00016 0.00008 0.00008 -0.00009 0.00009 -0.00006 0.00041 -0.00009 0.00000 0.00024 -0.00013 0.00000 0.00007 0.00006 -0.00005 -0.00021 0.00006 0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00007 0.00008 -0.00010 -0.00014 0.00019 -0.00005 0.00000 -0.00009 0.00009 0.00001 -0.00022 0.00022 0.00006 -0.00001 -0.00005 0.00006 -0.00011 0.00016 -0.00004 -0.00020 0.00032 -0.00012 -0.00002 0.00036 -0.00032 0.00001 -0.00005 0.00004 0.00024 0.00006 0.00002 -0.00030 0.00001 -0.00003 -0.00001 0.00001 0.00010 0.00004 -0.00004 -0.00009 0.00004 0.00002 0.00007 0.00000 -0.00004 -0.00008 0.00013 0.00006 0.00005 0.00002 -0.00007 -0.00018 -0.00103 -0.00087 -0.00088 -0.00009 -0.00023 -0.00007 0.00062 0.00033 0.00034 0.00005 -0.00053 -0.00005 -0.00025 0.00023 -0.00072 -0.00076 -0.00072 -0.00100 -0.00104 -0.00100 -0.00074 0.00040 -0.00069 0.00045 0.00013 -0.00034 0.00009 -0.00039 -0.00027 -0.00030 -0.00026 -0.00023 -0.00026 -0.00021 0.00057 0.00097 0.00026 0.00066 -0.00083 -0.00035 -0.00054 -0.00006 -0.00060 -0.00034 0.00071 0.00019 0.00010 -0.00015 -0.00026 -0.00051 0.00064 -0.00056 0.00110 -0.00009 0.00106 0.00109 0.00088 0.00162 0.00165 0.00144 2.77321 2.78024 2.39775 2.38750 2.61892 2.67885 2.78859 2.72221 2.69583 2.79943 2.63945 2.61674 1.92941 2.63014 2.57499 2.65259 2.71953 2.84461 2.09374 2.08803 2.07784 2.08407 2.08421 2.07833 2.08273 2.08288 2.07971 2.09502 2.09601 1.96646 2.08815 2.10561 2.08942 2.21863 2.05335 2.01121 1.87503 2.20975 2.19799 1.81799 1.83101 2.28762 2.16448 2.21287 2.12240 1.94784 2.14058 2.20670 1.93591 1.95285 2.12807 2.20131 2.13114 2.11532 2.03672 1.94580 1.96247 1.82273 1.89929 1.93701 1.89544 1.87750 1.92090 1.92181 1.92422 1.92295 1.89661 1.87238 1.92124 1.92117 1.93038 1.92974 1.88924 1.84551 1.93555 1.95079 1.91501 1.91255 1.90367 1.30633 -0.83217 -2.88397 3.12773 1.05296 -1.07543 3.12811 0.00068 -0.01459 3.14117 3.13786 -0.00538 -0.00264 3.13731 3.13294 1.03606 -1.05439 -0.00976 -2.10663 2.08610 -3.13534 0.00802 0.00618 -3.13364 3.14059 0.00063 -0.00093 -3.14089 -0.00642 -2.10783 2.09419 3.13511 1.03370 -1.04747 -0.00743 3.12144 -3.11942 0.00945 0.00244 3.09985 3.11468 -0.07109 -3.13727 -0.00865 0.00371 -3.09147 3.13956 0.01017 0.00954 -3.11985 0.00374 -3.13970 3.13050 -0.01294 0.61102 2.78539 -1.41302 -2.58133 -0.40696 1.67782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000025 0.005189 0.001290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.043443e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 11 13 13 14 14 14 15 15 15 16 16 16 13 16 10 12 9 12 14 10 12 15 8 11 17 9 11 9 10 13 18 19 20 21 22 23 24 25 26 27 28 1.4676 1.4713 1.2688 1.2634 1.3859 1.4175 1.4757 1.4403 1.4266 1.4814 1.3966 1.3848 1.021 1.3918 1.3626 1.4037 1.4392 1.5053 1.1079 1.1049 1.0995 1.1028 1.1029 1.0998 1.1021 1.1022 1.1005 1.1086 1.1091 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 13 9 9 12 10 10 12 8 8 11 9 6 6 9 4 4 7 2 2 5 6 6 7 3 3 4 1 1 1 11 11 18 4 4 4 20 20 21 5 5 5 23 23 24 1 1 1 26 26 27 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 12 14 14 12 15 15 11 17 17 11 9 10 10 7 8 8 5 8 8 7 13 13 4 5 5 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 112.6757 119.6504 120.6313 119.7183 127.1181 117.6529 115.229 107.4307 126.6223 125.9227 104.16 104.9097 131.0737 124.0122 126.7945 121.5956 111.6055 122.6574 126.4163 110.9263 111.8908 121.9088 126.1447 122.1049 121.2017 116.6934 111.4725 112.4377 104.4337 108.8383 110.9818 108.6023 107.5739 110.0593 110.1059 110.2474 110.1792 108.6725 107.2769 110.0781 110.0709 110.6026 110.5685 108.2502 105.732 110.8953 111.7691 109.7209 109.5853 109.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 13 13 13 12 12 14 14 9 9 14 14 9 9 9 12 12 12 12 12 15 15 10 10 15 15 10 10 10 12 12 12 11 11 17 17 8 8 17 17 11 11 9 9 6 6 10 10 6 6 9 9 6 6 6 7 7 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 13 13 13 16 16 16 9 9 9 9 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 8 8 8 8 11 11 11 11 9 9 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 11 18 19 26 27 28 7 8 7 8 3 5 3 5 20 21 22 20 21 22 2 8 2 8 3 4 3 4 23 24 25 23 24 25 9 10 9 10 7 13 7 13 4 8 6 13 4 7 4 7 2 5 2 5 1 18 19 1 18 74.9063 -47.6301 -165.1889 179.2108 60.3429 -61.6135 179.1917 0.02 -0.8555 179.9728 179.8167 -0.3055 -0.1366 179.7413 179.5454 59.4058 -60.3708 -0.5019 -120.6414 119.582 -179.5991 0.4368 0.3938 -179.5703 179.9351 0.056 -0.058 -179.9371 -0.3522 -120.7525 120.0029 179.6416 59.2413 -60.0033 -0.4584 178.7897 -178.7444 0.5037 0.1873 177.6287 178.4886 -4.07 -179.7177 -0.4766 0.1716 -177.1386 179.8775 0.591 0.5613 -178.7253 0.1778 -179.8597 179.3013 -0.7362 34.9482 159.5287 -81.0105 -147.9921 -23.4116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1212999999999 AuxInfo=1/0/N:14,15,16,13,11,8,9,10,12,6,7,4,5,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1/rA:28OO1O1NNNN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s2s5s8;s6s7;s3s4s5;s1s11;s4;s5;s1;s6;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.675805 0.000000 8.009423 4.621565 0.000000 5.907769 4.153953 2.300785 0.000000 6.546424 2.305547 2.316027 2.442535 0.000000 2.837968 3.095413 5.414953 3.580121 3.757116 0.000000 3.673422 4.702221 4.800694 2.510317 4.156136 2.294248 0.000000 4.181232 2.390140 4.044219 2.445716 2.387534 1.403330 2.312830 0.000000 4.534303 3.673451 3.548471 1.391160 2.779922 2.255697 1.391304 1.423935 0.000000 5.369631 1.213654 3.656117 2.942173 1.439608 2.582444 3.694656 1.444999 2.533916 0.000000 2.407415 4.388923 5.730355 3.558840 4.553184 1.387828 1.376309 2.239789 2.192045 3.660379 0.000000 6.831033 3.638465 1.215920 1.431692 1.427411 4.201892 3.776913 2.828312 2.442321 2.559183 4.584466 0.000000 1.432903 5.634324 7.195906 4.971745 6.037296 2.542254 2.542842 3.685231 3.647479 5.058277 1.498288 6.069054 0.000000 6.666971 5.636766 2.796488 1.482925 3.808933 4.737129 3.020413 3.806341 2.493781 4.425083 4.336961 2.522346 5.547241 0.000000 7.858702 2.772050 2.731040 3.777452 1.489716 5.067545 5.645846 3.771793 4.268065 2.514187 5.990087 2.465294 7.455685 4.987400 0.000000 1.444296 6.032095 8.250351 6.221640 6.848689 3.467600 4.148791 4.630960 4.938296 5.736411 3.098740 7.112697 2.418756 6.937712 8.119558 0.000000 2.688250 3.040035 6.178988 4.508337 4.285246 1.008438 3.267235 2.149106 3.232072 2.929110 2.160382 4.965230 2.871509 5.724022 5.431461 3.351659 0.000000 2.113311 6.480667 7.502215 5.218560 6.621272 3.412867 2.725868 4.371034 4.024105 5.791572 2.161561 6.452336 1.108432 5.526517 8.080209 2.609447 3.862036 0.000000 1.996357 6.032079 7.667278 5.472974 6.501486 3.046219 3.117800 4.187044 4.181953 5.508920 2.164783 6.551484 1.112806 6.019301 7.894593 3.282371 3.267070 1.812498 0.000000 7.731095 6.096456 2.341032 2.133988 4.004675 5.658913 4.103567 4.579669 3.406664 4.920006 5.388955 2.584063 6.640421 1.107219 4.918720 7.965827 6.616341 6.630499 7.101479 0.000000 6.484050 6.112987 3.559758 2.133417 4.442993 4.904707 3.001570 4.149126 2.802712 4.917132 4.327778 3.250752 5.397388 1.104592 5.658943 6.564425 5.893343 5.191006 6.008275 1.800005 0.000000 6.650702 6.111781 3.554895 2.133772 4.439677 4.900720 3.007587 4.147073 2.803362 4.914840 4.329245 3.246869 5.393953 1.104702 5.654215 7.103043 5.893449 5.348119 5.687052 1.799835 1.791567 0.000000 7.835113 2.296605 3.820145 4.576728 2.137184 5.107869 6.109932 3.984181 4.794506 2.558186 6.215899 3.401616 7.612743 5.899344 1.106613 8.102989 5.265575 8.341005 8.024620 5.939105 6.529852 6.524425 0.000000 8.415270 3.530416 2.719687 4.100851 2.140739 5.711793 6.119529 4.401192 4.749292 3.243812 6.558939 2.753078 8.030339 5.157907 1.103750 8.508685 6.111176 8.560619 8.578053 4.949492 5.705306 5.975082 1.798544 0.000000 8.542753 3.535860 2.714508 4.099019 2.140859 5.708521 6.119538 4.400146 4.748007 3.245328 6.558025 2.749723 8.025609 5.153932 1.103834 8.928856 6.112453 8.653320 8.354035 4.945587 5.975247 5.695944 1.798465 1.789213 0.000000 1.991185 6.308184 9.016091 7.086691 7.430173 4.060403 5.120241 5.270158 5.789210 6.215455 3.967556 7.857812 3.287016 7.909284 8.600505 1.097811 3.679933 3.607669 3.972923 8.916060 7.574286 8.102693 8.451182 9.000548 9.448290 0.000000 2.093568 6.990414 8.774551 6.666145 7.590771 4.292665 4.471401 5.386195 5.447077 6.583723 3.624827 7.687381 2.717661 7.174909 8.915738 1.094016 4.325346 2.453871 3.555789 8.219074 6.671917 7.289175 8.988085 9.255114 9.706641 1.803025 0.000000 2.099117 5.353858 7.409608 5.492140 6.038254 3.039280 3.711160 3.978834 4.293157 5.006146 2.835457 6.300614 2.706568 6.265112 7.278609 1.093501 3.056082 2.912204 3.726636 7.237595 5.871073 6.576794 7.298590 7.582293 8.139202 1.806897 1.805362 0.000000 0.9980181 0.3250604 0.2574961 -14.05502 -14.01559 -10.04128 -10.02040 -9.99202 -9.98895 -9.97467 -9.95717 -9.94905 -9.93502 -9.92658 -1.00482 -0.98727 -0.97569 -0.95799 -0.89477 -0.85874 -0.82428 -0.73510 -0.69481 -0.66160 -0.65017 -0.61584 -0.60035 -0.57815 -0.57534 -0.52992 -0.50089 -0.47634 -0.45800 -0.44575 -0.44501 -0.43837 -0.42306 -0.40844 -0.40685 -0.40259 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78452 -18.74875 -18.74727 -14.07977 -14.06491 -14.05502 -14.01559 -10.04128 -10.02040 -9.99202 -9.98895 -9.97467 -9.95717 -9.94905 -9.93502 -9.92658 -1.00482 -0.98727 -0.97569 -0.95799 -0.89477 -0.85874 -0.82428 -0.73510 -0.69481 -0.66160 -0.65017 -0.61584 -0.60035 -0.57815 -0.57534 -0.52992 -0.50089 -0.47634 -0.45800 -0.44575 -0.44501 -0.43837 -0.42306 -0.40844 -0.40685 -0.40259 -0.39043 -0.38370 -0.37379 -0.36497 -0.35476 -0.35305 -0.34962 -0.34443 -0.30012 -0.28580 -0.25662 -0.25366 -0.24518 -0.23461 -0.23301 -0.21936 -0.19815 -0.07373 -0.02388 -0.01642 0.03029 0.06108 0.06579 0.07625 0.08385 0.08860 0.09206 0.10404 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13233 0.85945 0.94409 0.87947 1.26876 1.14307 1.02431 0.43259 0.37272 0.19562 1.13242 0.85926 0.96865 0.84206 1.29601 1.06466 1.05807 0.43530 0.19825 0.37506 1.13242 0.85926 0.96894 0.83643 1.10450 1.24490 1.07126 0.24964 0.37796 0.38369 1.15915 0.83109 0.81969 0.71862 0.96352 0.96669 1.16383 0.05262 0.10715 0.40312 1.15927 0.83099 0.82710 0.72215 0.97377 0.94971 1.14049 0.12460 0.07465 0.42971 1.15915 0.83107 0.83334 0.73695 0.98523 1.01909 1.11535 0.14007 0.15596 0.41648 1.15981 0.83027 0.88624 0.76836 0.89465 1.10683 0.90577 -0.05360 0.28331 0.29808 1.17415 0.81410 0.74436 0.33919 0.82321 0.90338 0.91792 -0.03036 -0.00725 0.23159 1.17428 0.81408 0.76379 0.32632 0.85130 0.89755 0.84098 -0.05690 0.09880 0.20376 1.17441 0.81392 0.78698 0.18072 0.87222 0.88159 0.78786 0.12010 0.08099 0.15592 1.17443 0.81411 0.77742 0.30489 0.91861 0.79566 0.82071 -0.10811 0.12122 0.20444 1.17439 0.81436 0.78635 0.14985 0.86379 0.85417 0.80845 0.06966 0.11920 0.15339 1.17433 0.81414 0.74187 0.65149 0.84214 0.85232 0.92940 0.10030 0.13373 0.16187 1.17424 0.81438 0.73385 0.71104 0.98997 0.73594 0.96265 0.20407 0.07943 0.21212 1.17424 0.81437 0.73370 0.70390 0.80674 0.92869 0.95077 0.10179 0.17772 0.21280 1.17433 0.81432 0.75199 0.65789 0.95594 0.97584 0.72032 0.18484 0.21778 0.05640 0.48395 0.16791 0.50923 0.26414 0.50791 0.24299 0.50054 0.22836 0.50897 0.24579 0.50885 0.24489 0.50136 0.22919 0.50835 0.24229 0.50823 0.24183 0.51481 0.24523 0.51798 0.26648 0.51847 0.26120 3.3594 -0.9958 0.3494 3.5213 -90.7754 -98.5844 -90.8615 -3.6495 4.6249 0.9968 2.6317 -5.1773 2.5456 -3.6495 4.6249 0.9968 9.1154 -38.0787 20.1321 -13.8204 22.3877 28.5379 -10.0887 1.9953 6.0892 -0.2291 -3841.6728 -1251.5563 -276.3441 -302.9492 281.9928 5.2785 -84.0102 126.3365 -75.3882 -838.2861 -646.7890 -252.8238 35.5031 66.7519 -24.1969 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 0 212.1212999999999 AuxInfo=1/0/N:14,15,16,13,11,8,9,10,12,6,7,4,5,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1/rA:28OO1O1NNNN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s2s5s8;s6s7;s3s4s5;s1s11;s4;s5;s1;s6;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.703113 0.000000 8.073777 4.723009 0.000000 5.916271 4.203086 2.347149 0.000000 6.566262 2.378355 2.344941 2.421062 0.000000 2.883180 3.110218 5.444854 3.549263 3.741042 0.000000 3.704765 4.728902 4.822852 2.483632 4.126192 2.276252 0.000000 4.220019 2.418531 4.085832 2.435103 2.372055 1.396610 2.312182 0.000000 4.555173 3.693048 3.587804 1.385925 2.744927 2.220310 1.391773 1.403718 0.000000 5.403842 1.268790 3.697716 2.934941 1.440313 2.581317 3.686400 1.439226 2.510369 0.000000 2.457021 4.409656 5.755013 3.526885 4.531400 1.384787 1.362595 2.242060 2.172912 3.659281 0.000000 6.846739 3.712262 1.263368 1.417539 1.426618 4.183346 3.746536 2.822859 2.423635 2.567039 4.558374 0.000000 1.467582 5.629517 7.232702 4.957085 6.017423 2.527264 2.557746 3.682984 3.645294 5.049940 1.505272 6.052920 0.000000 6.649923 5.678762 2.828450 1.475692 3.783889 4.689856 2.975513 3.786004 2.486476 4.410550 4.283359 2.502218 5.516949 0.000000 7.872376 2.823080 2.724914 3.749155 1.481394 5.046831 5.607581 3.746515 4.225064 2.499913 5.962244 2.455885 7.427758 4.958036 0.000000 1.471320 6.036467 8.212079 6.129650 6.797403 3.478235 4.085605 4.612821 4.872701 5.721100 3.082415 7.035215 2.446109 6.804192 8.068061 0.000000 2.690981 3.070222 6.242415 4.502497 4.309634 1.020997 3.252910 2.166610 3.214956 2.963220 2.149204 4.982073 2.816738 5.696476 5.454753 3.369007 0.000000 2.150009 6.487368 7.512307 5.176536 6.588492 3.394842 2.702599 4.361734 4.003689 5.780223 2.137849 6.412385 1.107939 5.457502 8.042188 2.656706 3.822304 0.000000 2.045262 5.981237 7.687345 5.447862 6.452164 2.999880 3.135172 4.152816 4.164644 5.464290 2.162837 6.516389 1.104945 5.993138 7.833803 3.336778 3.171417 1.797073 0.000000 7.696555 6.102316 2.311719 2.089617 3.936500 5.585595 4.043570 4.524708 3.367533 4.864936 5.317659 2.517080 6.596353 1.099543 4.846687 7.811082 6.565382 6.554452 7.061167 0.000000 6.438079 6.141207 3.590772 2.123757 4.412499 4.843748 2.945192 4.120816 2.791405 4.893686 4.258732 3.228839 5.358272 1.102843 5.624997 6.393497 5.846496 5.123987 5.979035 1.806814 0.000000 6.643020 6.148721 3.578981 2.124392 4.411186 4.853458 2.968532 4.125826 2.798597 4.898436 4.277473 3.223075 5.361994 1.102909 5.620615 6.984724 5.861356 5.261551 5.664838 1.806117 1.792070 0.000000 7.800358 2.275652 3.803254 4.510320 2.090889 5.039673 6.026815 3.906231 4.702536 2.486759 6.142206 3.363987 7.533478 5.835694 1.099797 8.020393 5.242435 8.258528 7.908640 5.841164 6.456753 6.456705 0.000000 8.418279 3.583313 2.685043 4.064125 2.128437 5.688724 6.072756 4.376024 4.703141 3.231362 6.524849 2.731448 8.002028 5.117121 1.102136 8.438457 6.133629 8.526998 8.518667 4.863913 5.662034 5.930505 1.810335 0.000000 8.557067 3.579231 2.696039 4.068521 2.128400 5.680977 6.076344 4.368893 4.701986 3.226721 6.523755 2.736975 7.989101 5.125646 1.102206 8.876083 6.128553 8.596821 8.285674 4.879094 5.944312 5.660931 1.810020 1.786175 0.000000 2.062533 6.391995 9.024694 7.040865 7.446957 4.158520 5.104191 5.324356 5.775753 6.277845 4.017109 7.834789 3.358423 7.807166 8.620046 1.100538 3.803639 3.665928 4.092454 8.788511 7.413061 8.026003 8.449343 8.984890 9.476198 0.000000 2.134778 6.965514 8.646263 6.487575 7.472774 4.262046 4.330213 5.314881 5.310972 6.518782 3.553080 7.526543 2.726801 6.939040 8.800484 1.108599 4.320495 2.470010 3.616739 7.964180 6.393876 7.068978 8.853779 9.116647 9.584980 1.806534 0.000000 2.146008 5.326230 7.336942 5.372980 5.949297 3.027185 3.633874 3.930511 4.201275 4.954138 2.809294 6.189767 2.750134 6.113023 7.186770 1.109122 3.061478 2.996100 3.771469 7.058891 5.689882 6.442472 7.174858 7.474578 8.044728 1.805455 1.806408 0.000000 0.9892492 0.3259893 0.2589157 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= 179 179 179 179 179 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 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= 6559 LenP2D= 21925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.31D-03 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -793.546865218223 -793.210226393884 0.336638824338 -793.794275339708 -0.584048945823 -793.849078330347 -0.054802990639 -793.865255937897 -0.016177607550 -793.870698112327 -0.005442174430 -793.871247797852 -0.000549685525 -793.871287229708 -0.000039431856 -793.871295050031 -0.000007820324 -793.871242482786 0.000052567245 -793.871241731616 0.000000751170 -793.871242904935 -0.000001173319 -793.871242916753 -0.000000011818 -793.871242954491 -0.000000037739 -793.871242956930 -0.000000002438 -793.871242957041 -0.000000000111 -793.871242957067 -0.000000000026 -793.871242957060 0.000000000007 -793.871242957 18 7.907005199425e+02 -4.094649726955e+03 1.390216240938e+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. 1.32169456e+00 -3.91761160e-01 1.37479296e-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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007692305 0.015461869 -0.007713444 0.007262959 0.079634992 0.006799423 -0.060349407 -0.027377915 0.009927612 0.005899175 -0.000306926 -0.001339668 -0.002331042 -0.006498591 -0.000340758 -0.011344455 -0.019959065 0.000520828 0.003100546 0.005558023 0.000502192 -0.003399966 -0.011689211 -0.001166005 0.001314411 0.021481581 0.000792069 -0.002488421 -0.065805816 -0.006000892 -0.010762758 -0.013373269 0.002905140 0.052505376 0.020930197 -0.008829075 -0.000285639 -0.000373990 -0.014518341 -0.001672441 -0.001767565 0.000203245 -0.000530689 0.001823350 0.000254446 0.004221589 0.011097504 -0.001912341 0.007184964 0.008880875 -0.000669929 -0.004248445 -0.001786508 -0.001614529 -0.003244248 -0.006069949 0.002326484 0.003543899 0.006264849 -0.000092193 0.000324897 0.001322120 -0.000399755 0.000500451 0.001268111 0.000523492 0.004528429 -0.005714443 -0.001508832 0.000633942 -0.001533194 -0.000951267 0.000992782 -0.001669803 0.000322516 0.001823336 -0.000729761 0.008486739 0.004823659 -0.007176456 0.004553616 -0.005695208 -0.001891007 0.008939227 0.079634992 0.015991887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -793.883463406117 -793.883476099871 -0.000012693754 -793.883474886031 0.000001213840 -793.883476260645 -0.000001374614 -793.883476281373 -0.000000020728 -793.883476287332 -0.000000005959 -793.883476288031 -0.000000000699 -793.883476288066 -0.000000000035 -793.883476288079 -0.000000000013 -793.883476288 9 7.903798053765e+02 -4.091275418252e+03 1.388640490456e+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. (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 O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790997 -18.750840 -18.747927 -14.081243 -14.071756 -14.063118 -14.019696 -10.044897 -10.024990 -9.995309 -9.991799 -9.977930 -9.962795 -9.953499 -9.935985 -9.925284 -0.990859 -0.972928 -0.957730 -0.953111 -0.898365 -0.862399 -0.829288 -0.741880 -0.695932 -0.667178 -0.654607 -0.620241 -0.606317 -0.583390 -0.575922 -0.531996 -0.503736 -0.478000 -0.460295 -0.445116 -0.444616 -0.437224 -0.423776 -0.410210 -0.409430 -0.405027 -0.386620 -0.382754 -0.371173 -0.364839 -0.356937 -0.350055 -0.346847 -0.345067 -0.300688 -0.291779 -0.259039 -0.258606 -0.241920 -0.235876 -0.235472 -0.217952 -0.203444 -0.080404 -0.032758 -0.023962 0.026128 0.058640 0.065835 0.070866 0.080313 0.084179 0.090094 0.095165 0.108309 0.121893 0.127404 0.134925 0.138161 0.144840 0.155894 0.162114 0.167141 0.169964 0.174123 0.175918 0.180464 0.184242 0.198799 0.201356 0.211222 0.235245 0.238285 0.243297 0.245742 0.256453 0.265006 0.282469 0.285472 0.294566 0.304205 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2.206829 2.187976 2.121165 1.777043 1.559434 1.734254 1.681236 1.734426 1.710512 1.756976 1.654911 1.583342 1.696602 1.617604 1.124036 1.198979 1.588931 1.608172 1.539143 1.548201 1.343988 1.234042 1.302186 1.871023 2.044247 1.235844 1.464281 1.321353 1.689398 1.462201 1.643221 2.108948 1.706167 1.969143 2.329360 2.063987 2.223367 2.444004 1.881739 2.003874 2.211066 2.118858 1.770724 1.780674 1.845666 2.234593 1.727373 1.543372 1.429617 1.442959 1.726070 1.362936 1.510881 1.285784 1.582060 1.871667 1.670254 1.487059 0.868648 1.697943 1.712041 0.941459 1.817809 1.402299 1.458164 1.538540 1.728079 1.338695 1.348977 1.631323 1.550091 1.964736 1.768987 1.708138 1.783136 1.496295 2.094865 2.011843 2.270930 1.893215 2.005940 2.043749 2.049016 1.827298 1.635563 2.000084 1.967408 2.156685 2.247242 1.759298 1.923009 2.570794 3.125571 1.667683 3.033778 1.874097 2.404585 2.537095 3.353099 2.036905 2.585060 2.207510 2.104753 2.246227 2.397387 2.335493 2.498106 2.475224 2.700625 2.530271 2.685315 2.617701 2.850219 2.657395 2.899630 2.827759 2.906364 2.951324 2.940309 3.010383 2.659855 2.792492 2.955659 2.614354 2.605621 2.798145 2.681309 2.788525 2.589573 2.627152 2.573660 2.545402 2.757926 2.610111 2.658771 2.815681 2.895911 2.881262 2.918722 2.886905 2.731379 3.818974 3.961615 4.147843 4.211993 5.162896 5.189507 5.199664 57.402721 57.404060 57.406261 57.390749 57.392829 57.398082 57.391796 57.392449 57.394892 80.072961 80.073773 80.072532 80.069353 105.848187 105.844542 105.843055 7.903798053765D+02 PT1553.200S 2017-12-17T15:46:16.000+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 21 22 23 24 25 26 27 28 O O O N N N N C C C C C C C C C H H H H H H H H H H H H -0.252404 -0.229714 -0.229000 -0.185477 -0.232437 -0.392691 -0.079712 0.089702 0.086035 0.145289 0.176617 0.206396 -0.401579 -0.617692 -0.604709 -0.509657 0.348142 0.226627 0.249098 0.271103 0.245240 0.246257 0.269453 0.249358 0.249937 0.239957 0.215535 0.220328 0.00000 -14.06312 -14.01970 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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|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79100 -18.75084 -18.74793 -14.08124 -14.07176 -14.06312 -14.01970 -10.04490 -10.02499 -9.99531 -9.99180 -9.97793 -9.96279 -9.95350 -9.93598 -9.92528 -0.99086 -0.97293 -0.95773 -0.95311 -0.89836 -0.86240 -0.82929 -0.74188 -0.69593 -0.66718 -0.65461 -0.62024 -0.60632 -0.58339 -0.57592 -0.53200 -0.50374 -0.47800 -0.46029 -0.44512 -0.44462 -0.43722 -0.42378 -0.41021 -0.40943 -0.40503 -0.38662 -0.38275 -0.37117 -0.36484 -0.35694 -0.35006 -0.34685 -0.34507 -0.30069 -0.29178 -0.25904 -0.25861 -0.24192 -0.23588 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13242 0.85938 0.94933 0.89677 1.25987 1.14193 0.99944 0.43947 0.38425 0.19651 1.13253 0.85917 0.97323 0.86590 1.29100 1.02230 1.05967 0.44808 0.21908 0.39241 1.13251 0.85919 0.97216 0.85967 1.07143 1.23912 1.07204 0.26494 0.39563 0.39865 1.15913 0.83109 0.82134 0.70700 0.97009 0.97599 1.15702 0.04690 0.10023 0.39553 1.15926 0.83099 0.82749 0.71850 0.97953 0.95133 1.13307 0.12439 0.07141 0.42415 1.15915 0.83106 0.83318 0.73906 0.98454 1.01771 1.11740 0.13174 0.16111 0.41467 1.15979 0.83027 0.88614 0.76321 0.89580 1.11368 0.90567 -0.06069 0.27707 0.29393 1.17414 0.81408 0.74698 0.31614 0.83181 0.91049 0.91402 -0.03854 -0.01310 0.22006 1.17425 0.81406 0.76431 0.31781 0.85159 0.90387 0.84839 -0.05628 0.09847 0.20333 1.17447 0.81396 0.78405 0.21940 0.86175 0.86878 0.77929 0.12981 0.06765 0.16739 1.17441 0.81410 0.77702 0.30719 0.91888 0.80117 0.82118 -0.10845 0.13685 0.20350 1.17443 0.81437 0.78554 0.16289 0.85716 0.84240 0.80462 0.06490 0.12549 0.16136 1.17435 0.81414 0.74007 0.66098 0.83280 0.86186 0.91805 0.09947 0.13992 0.15412 1.17423 0.81436 0.73567 0.70969 0.99654 0.73290 0.96591 0.19830 0.07497 0.21215 1.17424 0.81434 0.73572 0.70252 0.80791 0.93147 0.95296 0.09588 0.17092 0.21254 1.17437 0.81435 0.74833 0.67130 0.95497 0.96251 0.71269 0.19464 0.21609 0.06028 0.47802 0.16879 0.50895 0.26264 0.51010 0.23727 0.50310 0.22403 0.50923 0.24474 0.50921 0.24393 0.50402 0.22765 0.50839 0.24068 0.50839 0.24042 0.51320 0.24450 0.51201 0.27386 0.51212 0.26784 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 O O N N N N C C C C C C C C C H H H H H H H H H H H H -0.259362 -0.263369 -0.265354 -0.164311 -0.220128 -0.389606 -0.064876 0.123930 0.080203 0.133448 0.154155 0.206837 -0.395764 -0.614714 -0.598496 -0.509519 0.353184 0.228407 0.252639 0.272864 0.246031 0.246867 0.268327 0.250932 0.251189 0.242308 0.214129 0.220048 0.00000 1.40786571e+00 -5.26665145e-01 7.06216071e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5784 -1.3386 0.1795 3.8248 -93.2832 -100.3751 -90.1824 -4.3045 4.7180 1.0761 1.3304 -5.7615 4.4311 -4.3045 4.7180 1.0761 3.8447 -45.1159 20.4878 -10.9196 20.1285 28.3279 -6.3014 1.3384 6.2935 -0.3543 -3888.3419 -1273.4438 -284.4346 -312.8543 301.2746 2.5662 -71.8088 131.2830 -62.3676 -849.1393 -632.2565 -254.0977 41.5331 67.3662 -21.9418 0 -793.8834763 6.156E-9 5.407E-5 0.9891087,-4.28356,3.2944513,-3.2003029,3.5076939,0.8000424 C01 [X(C9H12N4O3)] 1.4078657 -0.5266651 0.0706216 @ -0.000001136 -0.000051771 0.000020814 -0.000044387 0.000080362 -0.000003966 -0.000122482 -0.000048769 0.000005113 0.000040505 -0.000048898 -0.000020108 -0.000138565 -0.000110157 0.000003860 0.000122178 -0.000026704 -0.000002057 0.000046857 -0.000042418 0.000011818 -0.000124944 0.000039426 0.000029506 -0.000114853 0.000033240 0.000023742 0.000203936 -0.000104626 -0.000022820 -0.000026082 0.000101784 -0.000032030 0.000182497 0.000151661 -0.000000494 0.000031443 0.000011054 0.000021273 -0.000019141 0.000006231 0.000007986 0.000007343 0.000029536 -0.000001354 0.000007792 0.000020526 -0.000043773 -0.000012691 -0.000013902 0.000009715 0.000000474 -0.000005974 0.000001466 -0.000004719 -0.000004149 -0.000006476 -0.000009611 0.000000960 0.000000472 0.000004817 0.000002407 -0.000009598 -0.000001204 -0.000005563 -0.000000431 -0.000000633 0.000008841 -0.000000074 -0.000005321 -0.000001874 -0.000004614 -0.000006007 0.000001595 0.000003822 -0.000004297 -0.000004456 0.000005167 -0.000010027 -0.000008462 0.000000797 -0.000001741 -0.000009899 0.000002245 212.1212999999999 AuxInfo=1/0/N:14,15,16,13,11,8,9,10,12,6,7,4,5,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1/rA:28OO1O1NNNN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s2s5s8;s6s7;s3s4s5;s1s11;s4;s5;s1;s6;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000235291 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H12N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.1212999999999 0 1 AuxInfo=1/0/N:14,15,16,13,11,8,9,10,12,6,7,4,5,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1/rA:28OO1O1NNNN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s2s5s8;s6s7;s3s4s5;s1s11;s4;s5;s1;s6;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29275.inp" -scrdir="/scratch/" chk=000235291-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 000235291 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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| 0.000202 0.000056 0.031172 0.007643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.431812e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1118.3716395504 184 432 184 59 59 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 0 212.1212999999999 AuxInfo=1/0/N:14,15,16,13,11,8,9,10,12,6,7,4,5,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1/rA:28OO1O1NNNN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s2s5s8;s6s7;s3s4s5;s1s11;s4;s5;s1;s6;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.703113 0.000000 8.073776 4.723009 0.000000 5.916270 4.203087 2.347149 0.000000 6.566262 2.378355 2.344941 2.421062 0.000000 2.883180 3.110218 5.444854 3.549262 3.741042 0.000000 3.704765 4.728902 4.822852 2.483632 4.126191 2.276252 0.000000 4.220019 2.418531 4.085832 2.435104 2.372055 1.396610 2.312182 0.000000 4.555173 3.693049 3.587804 1.385925 2.744927 2.220310 1.391773 1.403719 0.000000 5.403842 1.268790 3.697716 2.934941 1.440312 2.581318 3.686400 1.439227 2.510369 0.000000 2.457021 4.409656 5.755013 3.526884 4.531400 1.384787 1.362596 2.242059 2.172912 3.659281 0.000000 6.846739 3.712263 1.263367 1.417540 1.426618 4.183346 3.746536 2.822860 2.423636 2.567039 4.558374 0.000000 1.467582 5.629517 7.232702 4.957085 6.017423 2.527264 2.557747 3.682985 3.645295 5.049940 1.505272 6.052921 0.000000 6.649922 5.678762 2.828450 1.475692 3.783889 4.689856 2.975513 3.786005 2.486476 4.410549 4.283359 2.502218 5.516950 0.000000 7.872376 2.823081 2.724914 3.749156 1.481394 5.046832 5.607581 3.746516 4.225064 2.499913 5.962244 2.455885 7.427759 4.958036 0.000000 1.471319 6.036467 8.212079 6.129650 6.797403 3.478235 4.085604 4.612820 4.872700 5.721100 3.082415 7.035216 2.446108 6.804191 8.068061 0.000000 2.690981 3.070222 6.242415 4.502498 4.309635 1.020997 3.252911 2.166610 3.214957 2.963221 2.149204 4.982075 2.816738 5.696476 5.454754 3.369007 0.000000 2.150009 6.487368 7.512307 5.176535 6.588492 3.394841 2.702599 4.361734 4.003689 5.780223 2.137849 6.412386 1.107939 5.457501 8.042188 2.656706 3.822305 0.000000 2.045262 5.981236 7.687344 5.447861 6.452164 2.999879 3.135172 4.152815 4.164643 5.464290 2.162837 6.516389 1.104944 5.993137 7.833803 3.336777 3.171417 1.797073 0.000000 7.696555 6.102317 2.311719 2.089617 3.936500 5.585595 4.043570 4.524709 3.367533 4.864936 5.317659 2.517080 6.596353 1.099543 4.846688 7.811081 6.565383 6.554451 7.061166 0.000000 6.438079 6.141207 3.590771 2.123757 4.412499 4.843747 2.945192 4.120816 2.791404 4.893685 4.258732 3.228839 5.358273 1.102843 5.624997 6.393497 5.846497 5.123987 5.979034 1.806813 0.000000 6.643020 6.148721 3.578980 2.124391 4.411186 4.853458 2.968532 4.125826 2.798596 4.898436 4.277472 3.223075 5.361994 1.102909 5.620615 6.984724 5.861356 5.261550 5.664837 1.806117 1.792070 0.000000 7.800358 2.275652 3.803255 4.510321 2.090889 5.039674 6.026816 3.906231 4.702537 2.486759 6.142206 3.363988 7.533478 5.835694 1.099798 8.020394 5.242436 8.258528 7.908640 5.841165 6.456753 6.456705 0.000000 8.418279 3.583313 2.685043 4.064126 2.128437 5.688724 6.072755 4.376024 4.703141 3.231361 6.524849 2.731448 8.002029 5.117121 1.102136 8.438457 6.133629 8.526998 8.518666 4.863913 5.662034 5.930505 1.810334 0.000000 8.557067 3.579231 2.696039 4.068522 2.128400 5.680978 6.076344 4.368893 4.701986 3.226721 6.523755 2.736975 7.989102 5.125646 1.102206 8.876083 6.128553 8.596821 8.285674 4.879094 5.944312 5.660931 1.810020 1.786175 0.000000 2.062533 6.391995 9.024694 7.040864 7.446957 4.158519 5.104190 5.324355 5.775752 6.277845 4.017109 7.834790 3.358422 7.807165 8.620047 1.100538 3.803639 3.665928 4.092453 8.788510 7.413060 8.026002 8.449343 8.984890 9.476199 0.000000 2.134779 6.965514 8.646263 6.487575 7.472774 4.262046 4.330213 5.314881 5.310972 6.518782 3.553080 7.526543 2.726802 6.939040 8.800484 1.108599 4.320496 2.470010 3.616739 7.964180 6.393876 7.068977 8.853779 9.116647 9.584980 1.806533 0.000000 2.146007 5.326230 7.336943 5.372980 5.949297 3.027185 3.633874 3.930511 4.201276 4.954139 2.809294 6.189768 2.750135 6.113023 7.186770 1.109122 3.061478 2.996101 3.771469 7.058891 5.689882 6.442472 7.174859 7.474579 8.044728 1.805455 1.806408 0.000000 C9H12N4O3 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 0 212.1212999999999 AuxInfo=1/0/N:14,15,16,13,11,8,9,10,12,6,7,4,5,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1/rA:28OO1O1NNNN2C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s2s5s8;s6s7;s3s4s5;s1s11;s4;s5;s1;s6;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9892492 0.3259893 0.2589157 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= 6559 LenP2D= 21925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.31D-03 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -793.550907258892 -793.097336375507 0.453570883385 -793.610449085800 -0.513112710293 -793.874825900556 -0.264376814756 -793.876606153058 -0.001780252502 -793.883066145948 -0.006459992890 -793.883302476176 -0.000236330228 -793.883436896966 -0.000134420790 -793.883457237857 -0.000020340891 -793.883459570157 -0.000002332300 -793.883483270907 -0.000023700749 -793.883483071255 0.000000199651 -793.883483612268 -0.000000541013 -793.883483674236 -0.000000061968 -793.883483705057 -0.000000030821 -793.883483708212 -0.000000003155 -793.883483708314 -0.000000000102 -793.883483708343 -0.000000000029 -793.883483708335 0.000000000009 -793.883483708 19 7.903797507896e+02 -4.091275089485e+03 1.388640215437e+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=148022829. 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= 8.48D-15 1.15D-09 XBig12= 3.55D+02 1.26D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 2.07D+02 2.10D+00. 84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 7.11D-01 8.07D-02. 84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 3.03D-04 1.81D-03. 62 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 6.58D-08 2.38D-05. 11 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 7.60D-12 3.84D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 1.13D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.167 -3.411 145.182 7.193 0.297 79.230 314.601 1.997 324.224 23.577 7.404 125.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1465.500S 2017-12-17T15:52:34.000+01:00 -18.79100 -18.75084 -18.74794 -14.08124 -14.07176 -14.06311 -14.01970 -10.04490 -10.02499 -9.99531 -9.99180 -9.97793 -9.96280 -9.95350 -9.93598 -9.92528 -0.99086 -0.97293 -0.95773 -0.95312 -0.89837 -0.86240 -0.82929 -0.74188 -0.69593 -0.66718 -0.65461 -0.62024 -0.60632 -0.58339 -0.57592 -0.53200 -0.50374 -0.47800 -0.46030 -0.44512 -0.44462 -0.43723 -0.42378 -0.41021 -0.40943 -0.40503 -0.38662 -0.38276 -0.37118 -0.36484 -0.35694 -0.35006 -0.34685 -0.34507 -0.30069 -0.29179 -0.25904 -0.25861 -0.24193 -0.23588 -0.23548 -0.21796 -0.20344 -0.08041 -0.03276 -0.02397 0.02611 0.05863 0.06583 0.07086 0.08030 0.08418 0.09009 0.09515 0.10830 0.12189 0.12740 0.13490 0.13816 0.14483 0.15587 0.16210 0.16703 0.16995 0.17411 0.17590 0.18046 0.18421 0.19877 0.20135 0.21121 0.23522 0.23826 0.24326 0.24573 0.25643 0.26499 0.28244 0.28545 0.29450 0.30420 0.31221 0.31428 0.32156 0.33032 0.33528 0.34771 0.35488 0.35715 0.36278 0.37925 0.38227 0.41159 0.42084 0.42445 0.43279 0.44660 0.47282 0.47801 0.48152 0.50924 0.52408 0.53310 0.57070 0.58268 0.59715 0.61724 0.62434 0.65591 0.68344 0.69986 0.71760 0.76102 0.76694 0.77696 0.78721 0.80450 0.81291 0.81612 0.84665 0.85810 0.85938 0.87855 0.89058 0.90598 0.91657 0.94234 0.96030 0.99235 1.00435 1.02679 1.05004 1.05767 1.06741 1.07689 1.08261 1.09230 1.10422 1.13049 1.14795 1.15825 1.19593 1.22190 1.27090 1.30682 1.40880 1.42658 1.44436 1.50648 1.62272 1.67390 1.70478 22.32427 22.38732 22.44934 22.50613 22.54847 22.55480 22.56921 22.59259 22.68570 31.45396 31.47517 31.49522 31.54652 41.47906 41.54730 41.55652 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 O O N N N N C C C C C C C C C H H H H H H H H H H H H -0.259327 -0.263361 -0.265226 -0.164039 -0.220176 -0.389549 -0.064854 0.123925 0.080083 0.133483 0.154154 0.206506 -0.395795 -0.614796 -0.598491 -0.509580 0.353167 0.228413 0.252653 0.272908 0.246034 0.246891 0.268322 0.250928 0.251195 0.242321 0.214144 0.220067 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 O O N N N N C C C C C C C C C -0.259327 -0.263361 -0.265226 -0.164039 -0.220176 -0.036382 -0.064854 0.123925 0.080083 0.133483 0.154154 0.206506 0.085271 0.151037 0.171953 0.166953 0.00000 -1.36528436e+00 5.74425335e-01 2.66224481e-01 1.86167342e+02 -3.41142648e+00 1.45182387e+02 7.19334732e+00 2.97031374e-01 7.92304736e+01 -2.5138 0.0001 0.0008 0.0010 6.2178 7.1966 37.0733 58.0834 88.7908 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 37.0230 58.0827 88.7829 96.1042 112.0440 119.9029 126.1596 138.8730 187.7117 191.1552 230.5461 252.7343 302.5486 313.3084 347.6037 361.6226 368.9870 394.2508 398.2498 474.5453 488.8339 537.5049 636.8007 664.7851 680.2947 704.8644 732.1842 740.0812 748.4736 767.6610 849.6630 927.5063 964.1942 983.7606 999.7379 1040.3960 1041.5051 1105.7930 1116.4427 1129.7866 1132.0963 1150.9570 1184.5524 1206.2096 1227.3405 1230.1781 1263.2366 1295.9147 1320.8848 1374.7089 1392.5158 1418.3384 1428.0009 1436.5118 1450.1375 1460.1950 1464.6797 1473.3407 1473.4687 1478.5994 1479.9814 1482.3592 1524.0244 1578.9835 1615.9186 1658.1786 2947.7362 2989.0686 3007.3227 3012.5382 3030.5282 3057.8657 3096.5591 3104.8769 3117.4432 3138.2646 3139.2624 3578.5445 3.9967 3.6601 1.9229 1.4298 2.0016 1.5553 2.5545 3.8830 1.6495 4.0203 4.1239 3.3976 3.4417 4.9532 4.8968 3.0932 7.2798 5.7560 3.3580 7.4143 8.6651 6.1021 6.3387 7.4671 9.2517 11.0073 1.1876 5.0118 7.4310 4.8931 5.2474 4.1893 3.3286 4.3031 2.2556 3.1178 4.2608 3.7465 1.2628 1.3030 1.2999 1.4474 2.9075 1.9162 2.5524 1.3661 5.2789 5.0335 1.5786 4.4900 2.8741 1.2910 1.3028 1.1479 1.2085 1.0576 2.1271 1.0518 1.0484 1.0757 1.0505 1.4385 4.1201 8.2842 10.5610 10.5075 1.0332 1.0598 1.0336 1.0327 1.1034 1.1031 1.1026 1.1022 1.0991 1.1025 1.1011 1.0819 0.0032 0.0073 0.0089 0.0078 0.0148 0.0132 0.0240 0.0441 0.0342 0.0866 0.1291 0.1279 0.1856 0.2865 0.3486 0.2383 0.5840 0.5271 0.3138 0.9837 1.2200 1.0387 1.5145 1.9443 2.5227 3.2221 0.3751 1.6174 2.4527 1.6989 2.2320 2.1234 1.8232 2.4536 1.3283 1.9884 2.7231 2.6991 0.9274 0.9799 0.9816 1.1297 2.4037 1.6427 2.2653 1.2181 4.9632 4.9805 1.6228 4.9995 3.2836 1.5302 1.5653 1.3956 1.4973 1.3286 2.6886 1.3452 1.3411 1.3856 1.3557 1.8624 5.6382 12.1691 16.2477 17.0220 5.2893 5.5786 5.5078 5.5221 5.9705 6.0773 6.2289 6.2602 6.2935 6.3977 6.3934 8.1634 2.0994 0.3260 1.0497 0.8478 2.9793 1.5657 5.9835 0.3199 2.4550 15.0241 12.1221 22.0922 5.1229 1.6037 19.3744 3.4366 0.4528 21.3097 1.8219 11.5187 15.9057 3.2209 1.3459 2.6708 2.0172 8.3107 113.7334 9.4345 1.4771 0.5056 13.6047 4.8624 34.5539 5.8725 19.2218 38.3847 86.0806 11.8953 1.0918 0.3158 0.1225 14.2818 10.4865 110.6196 7.2201 7.8746 27.0464 135.1566 12.1913 36.7600 24.5348 33.8264 63.7203 4.3563 28.9990 14.3372 75.5542 6.8278 22.0774 5.1393 18.4731 77.6760 64.1790 3.4645 603.5059 407.5402 50.5414 34.1606 35.6919 26.4602 64.0226 8.8465 18.0649 17.1184 23.7376 0.7424 0.3994 98.6926 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.05 0.14 0.06 -0.02 -0.11 -0.05 0.02 0.13 -0.04 -0.02 0.02 0.01 0.00 0.00 0.02 -0.06 -0.11 -0.03 -0.06 -0.05 0.01 -0.04 -0.07 -0.02 -0.04 -0.04 0.03 -0.02 -0.07 -0.01 -0.07 -0.10 -0.03 0.01 0.06 -0.01 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