Gaussian 09 GINC-KIMIK2031 CBGUSER 000226079 EM64L-G09RevD.01 9-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 154.10179999999997 0 1 AuxInfo=1/0/N:12,8,10,11,6,7,9,4,5,3,1,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.1,12.1/rA:23O1O1NCC3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1s2;s3;s4;s5;s5;s4;;s6s9;s7s9;s9;s4;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27856.inp" -scrdir="/scratch/" chk=000226079.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 000226079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 3 3 4 5 8 13 6 7 10 14 11 15 16 17 18 10 11 12 19 20 21 22 23 1.2172 1.2168 1.541 1.509 1.5237 1.1263 1.4025 1.4032 1.3954 1.0899 1.3943 1.0937 1.1014 1.0972 1.0993 1.4047 1.405 1.4929 1.0886 1.0889 1.0986 1.0984 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 3 5 5 8 4 4 6 5 5 10 5 5 11 4 4 4 16 16 17 10 10 11 6 6 9 7 7 9 9 9 9 21 21 22 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 2 4 4 5 8 13 8 13 13 6 7 7 10 14 14 11 15 15 16 17 18 17 18 18 11 12 12 9 19 19 9 20 20 21 22 23 22 23 23 125.4806 116.0516 118.466 109.0443 108.8529 106.0547 112.6927 110.2679 109.6984 119.3877 121.0147 119.5926 120.1752 120.3405 119.4843 120.2334 119.7442 120.0152 111.9442 112.1788 110.5282 107.4501 106.895 107.587 119.321 120.3389 120.3338 120.3522 119.6771 119.9701 120.3236 119.6628 120.0131 112.4363 112.4936 110.6123 106.9186 107.0021 107.0543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 3 3 8 8 13 13 3 3 3 5 5 5 13 13 13 4 4 7 7 4 4 6 6 5 5 14 14 5 5 15 15 11 11 12 12 10 10 12 12 10 10 10 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 5 8 13 5 8 13 6 7 6 7 6 7 16 17 18 16 17 18 16 17 18 10 14 10 14 11 15 11 15 9 19 9 19 9 20 9 20 6 19 6 19 7 20 7 20 21 22 23 21 22 23 109.3641 -127.3284 -9.3657 -71.1094 52.1981 170.1608 -121.6197 59.1993 117.3909 -61.7901 -5.5573 175.2617 -54.2476 66.6413 -173.288 66.851 -172.2601 -52.1894 -169.8832 -48.9942 71.0764 -178.6837 1.3625 0.5091 -179.4447 178.8223 -2.1504 -0.357 178.6703 -0.2554 -179.9804 179.6987 -0.0262 -0.0495 179.6795 -179.0742 0.6549 -0.1512 179.573 -179.2408 0.4834 0.3037 -179.4244 179.3933 -0.3348 -150.7175 -29.937 89.7251 30.2022 150.9827 -89.3552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4214 LenP2D= 14798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.04D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00128 0.00215 0.00317 0.01490 0.01592 0.01664 0.02081 0.02089 0.02097 0.02114 0.02200 0.02322 0.04181 0.05156 0.05566 0.05788 0.05971 0.06559 0.06605 0.07096 0.14031 0.14775 0.15248 0.15594 0.15727 0.15984 0.15997 0.16023 0.16046 0.16129 0.16801 0.16998 0.20684 0.21755 0.22229 0.23679 0.24358 0.25011 0.25870 0.27249 0.29697 0.31000 0.32568 0.33107 0.33420 0.33724 0.33846 0.33945 0.34125 0.34295 0.34765 0.34842 0.34925 0.35073 0.39434 0.41380 0.42149 0.44732 0.45285 0.46741 0.65423 0.93348 RFO step: Lambda=-2.61045140D-09. 1 2 0.00025229 0.00000007 0.00000007 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.42766 2.42956 2.95270 2.87933 2.90496 2.08308 2.67382 2.68114 2.67010 2.07265 2.66182 2.07019 2.08175 2.08615 2.08526 2.67760 2.68559 2.86939 2.07173 2.07282 2.08964 2.08489 2.09100 2.18158 2.04466 2.05676 1.89673 1.89832 1.79531 2.00283 1.91830 1.94020 2.08844 2.12043 2.07428 2.10436 2.08965 2.08917 2.09952 2.09246 2.09097 1.93920 1.93968 1.89902 1.89273 1.89636 1.89593 2.05949 2.11704 2.10660 2.11179 2.08644 2.08494 2.11686 2.08478 2.08153 1.94361 1.94724 1.93915 1.88308 1.86803 1.87929 1.74080 -2.35084 -0.29219 -1.38148 0.81005 2.86871 -1.96507 1.18560 2.18897 -0.94354 -0.01272 3.13795 -1.08008 1.02921 3.11604 1.04819 -3.12570 -1.03887 -3.04466 -0.93537 1.15146 -3.12020 0.02111 0.01255 -3.12933 3.12627 -0.03875 -0.00631 3.11185 -0.01005 3.13699 3.13183 -0.00432 -0.00259 3.13423 -3.12077 0.01605 0.00107 3.13722 -3.12893 0.00722 0.00522 -3.13161 3.13529 -0.00153 -2.19742 -0.09220 2.00512 0.95607 3.06129 -1.12457 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 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 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 -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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00027 -0.00027 -0.00028 -0.00028 -0.00024 -0.00024 -0.00012 -0.00010 -0.00011 -0.00011 -0.00009 -0.00010 -0.00015 -0.00013 -0.00014 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00003 -0.00001 0.00006 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00047 -0.00045 -0.00044 -0.00044 -0.00042 -0.00041 0.00001 -0.00002 0.00010 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 0.00006 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00007 0.00005 0.00000 -0.00002 0.00003 0.00002 -0.00005 -0.00001 -0.00005 -0.00003 0.00001 -0.00003 0.00038 0.00030 0.00040 0.00032 0.00036 0.00027 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00011 -0.00003 -0.00003 -0.00005 -0.00011 -0.00007 -0.00003 0.00001 0.00012 0.00007 0.00003 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00002 -0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00004 -0.00007 0.00000 0.00000 0.00005 0.00005 0.00116 0.00112 0.00117 0.00111 0.00107 0.00112 0.00001 -0.00002 0.00006 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00008 -0.00008 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00006 0.00007 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00002 0.00010 0.00003 0.00011 0.00004 0.00011 0.00004 -0.00019 -0.00018 -0.00021 -0.00020 -0.00018 -0.00021 -0.00018 -0.00016 -0.00019 -0.00010 -0.00006 -0.00003 0.00001 0.00014 0.00006 0.00007 -0.00001 -0.00002 0.00005 -0.00006 0.00001 -0.00005 -0.00005 0.00003 0.00003 0.00004 -0.00003 0.00002 -0.00005 0.00000 0.00000 0.00002 0.00002 0.00068 0.00067 0.00073 0.00066 0.00065 0.00071 2.42767 2.42954 2.95276 2.87931 2.90495 2.08308 2.67381 2.68117 2.67013 2.07265 2.66180 2.07019 2.08175 2.08615 2.08526 2.67758 2.68562 2.86940 2.07173 2.07282 2.08966 2.08488 2.09098 2.18161 2.04466 2.05673 1.89671 1.89830 1.79532 2.00287 1.91831 1.94017 2.08846 2.12042 2.07427 2.10437 2.08965 2.08916 2.09952 2.09245 2.09097 1.93924 1.93967 1.89902 1.89272 1.89635 1.89592 2.05948 2.11712 2.10652 2.11179 2.08643 2.08496 2.11686 2.08480 2.08151 1.94355 1.94731 1.93914 1.88307 1.86803 1.87931 1.74077 -2.35084 -0.29223 -1.38149 0.81007 2.86869 -1.96497 1.18563 2.18909 -0.94350 -0.01261 3.13799 -1.08027 1.02903 3.11584 1.04799 -3.12589 -1.03908 -3.04484 -0.93554 1.15127 -3.12030 0.02105 0.01252 -3.12932 3.12641 -0.03869 -0.00624 3.11184 -0.01007 3.13703 3.13177 -0.00431 -0.00264 3.13418 -3.12074 0.01608 0.00111 3.13719 -3.12892 0.00717 0.00522 -3.13161 3.13531 -0.00151 -2.19673 -0.09153 2.00585 0.95674 3.06194 -1.12386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001266 0.000252 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.436661e-09 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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 3 3 4 5 8 13 6 7 10 14 11 15 16 17 18 10 11 12 19 20 21 22 23 1.2847 1.2857 1.5625 1.5237 1.5372 1.1023 1.4149 1.4188 1.413 1.0968 1.4086 1.0955 1.1016 1.1039 1.1035 1.4169 1.4212 1.5184 1.0963 1.0969 1.1058 1.1033 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 3 3 3 5 5 8 4 4 6 5 5 10 5 5 11 4 4 4 16 16 17 10 10 11 6 6 9 7 7 9 9 9 9 21 21 22 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 2 4 4 5 8 13 8 13 13 6 7 7 10 14 14 11 15 15 16 17 18 17 18 18 11 12 12 9 19 19 9 20 20 21 22 23 22 23 23 124.9955 117.1507 117.8436 108.6747 108.7659 102.8637 114.7536 109.9106 111.165 119.6587 121.4918 118.8475 120.5711 119.7284 119.7004 120.2937 119.889 119.8037 111.1078 111.1353 108.8059 108.4454 108.6532 108.6291 117.9998 121.2974 120.6994 120.9968 119.5443 119.4582 121.2873 119.4494 119.2628 111.3608 111.5686 111.105 107.8928 107.0302 107.6756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 2 2 2 3 3 8 8 13 13 3 3 3 5 5 5 13 13 13 4 4 7 7 4 4 6 6 5 5 14 14 5 5 15 15 11 11 12 12 10 10 12 12 10 10 10 11 11 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 5 8 13 5 8 13 6 7 6 7 6 7 16 17 18 16 17 18 16 17 18 10 14 10 14 11 15 11 15 9 19 9 19 9 20 9 20 6 19 6 19 7 20 7 20 21 22 23 21 22 99.7407 -134.6934 -16.7413 -79.1532 46.4126 164.3647 -112.5904 67.9299 125.419 -54.0607 -0.7288 179.7915 -61.8841 58.9693 178.5361 60.0569 -179.0897 -59.5228 -174.4464 -53.593 65.9738 -178.7742 1.2093 0.7192 -179.2973 179.1223 -2.2203 -0.3615 178.296 -0.5759 179.7361 179.4406 -0.2474 -0.1485 179.5781 -178.8071 0.9195 0.0614 179.7497 -179.2747 0.4136 0.2989 -179.4282 179.6391 -0.0879 -125.9028 -5.2828 114.885 54.7789 175.3989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:12,8,10,11,6,7,9,4,5,3,1,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.1,12.1/rA:23O1O1NCC3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1s2;s3;s4;s5;s5;s4;;s6s9;s7s9;s9;s4;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13261 0.85892 0.98399 0.90599 1.03869 0.98452 1.32310 0.31062 0.22339 0.41955 1.13259 0.85893 0.98158 0.90809 1.15059 1.07635 1.12506 0.37785 0.27628 0.30181 1.15959 0.83062 0.91402 0.52257 0.98134 0.95986 1.01990 0.23853 0.06498 0.16729 1.17438 0.81389 0.73704 0.66054 0.87720 0.94509 0.76894 0.07385 0.16128 0.07786 1.17432 0.81400 0.75331 0.36888 0.87829 0.87981 0.85921 -0.15944 -0.11098 0.02907 1.17437 0.81400 0.75332 0.54226 0.93033 0.86118 0.83604 0.11918 0.18763 0.22650 1.17435 0.81399 0.75269 0.54028 0.93403 0.86490 0.83356 0.07274 0.19362 0.16902 1.17420 0.81434 0.72630 0.68656 0.93381 0.87071 0.92827 0.21784 0.13022 0.21179 1.17440 0.81403 0.76137 0.36334 0.91021 0.85521 0.82336 -0.12857 -0.06409 0.02317 1.17436 0.81403 0.75196 0.53844 0.92552 0.86811 0.83726 0.12203 0.18353 0.18101 1.17436 0.81400 0.75125 0.54861 0.92544 0.86672 0.83844 0.09609 0.17710 0.21739 1.17416 0.81430 0.72454 0.72303 0.88327 0.93523 0.93265 0.14562 0.24638 0.23982 0.50382 0.24813 0.51909 0.24310 0.51317 0.22081 0.50755 0.24388 0.51263 0.25240 0.50779 0.25303 0.51940 0.24061 0.51908 0.24053 0.51225 0.25938 0.51236 0.26054 0.50873 0.25088 -2.8770 -0.7723 2.8892 4.1498 -70.2687 -70.3452 -72.3713 -4.2386 9.7917 2.8020 0.7263 0.6499 -1.3762 -4.2386 9.7917 2.8020 -39.9821 19.4010 16.9887 -6.4670 -1.7374 23.1166 -6.1885 10.9536 7.6380 -6.3600 -2262.5202 -400.5793 -418.8915 18.9086 97.5313 62.1236 -10.2267 47.7290 -25.5976 -460.1022 -468.0009 -125.6239 5.8025 21.3482 25.9305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,8,10,11,6,7,9,4,5,3,1,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.1,12.1/rA:23O1O1NCC3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1s2;s3;s4;s5;s5;s4;;s6s9;s7s9;s9;s4;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279864 0.000000 1.284664 1.285665 0.000000 2.433877 2.443534 1.562502 0.000000 3.301558 3.128156 2.507508 1.523674 0.000000 3.944921 4.375196 3.538658 2.541103 1.414926 0.000000 4.146702 3.217794 3.155144 2.567704 1.418799 2.439705 0.000000 3.571060 2.862106 2.519908 1.537240 2.578017 3.697657 3.144718 0.000000 5.740602 5.459714 5.121633 4.385758 2.862331 2.462967 2.466363 5.218357 0.000000 5.144210 5.387384 4.729373 3.846010 2.456037 1.412958 2.818274 4.878840 1.416927 0.000000 5.292102 4.493368 4.442874 3.858044 2.452199 2.812110 1.408576 4.472073 1.421152 2.432707 0.000000 7.160120 6.856810 6.589749 5.904170 4.380703 3.859753 3.856060 6.694044 1.518414 2.559017 2.555115 0.000000 2.416766 3.255849 2.103194 1.102317 2.163482 2.606428 3.466469 2.191311 4.862200 4.017754 4.615656 6.353880 0.000000 3.873904 4.801663 3.744658 2.738218 2.178100 1.096801 3.435986 3.945564 3.451395 2.176029 3.908866 4.733789 2.336259 0.000000 4.224887 2.712956 3.067940 2.783005 2.182243 3.435098 1.095498 2.979006 3.453865 3.913577 2.172126 4.726410 3.842814 4.345395 0.000000 4.011379 2.620582 2.783702 2.190058 2.857634 4.168578 2.898900 1.101614 5.210026 5.168283 4.211178 6.621845 3.107061 4.647974 2.379865 0.000000 3.609992 3.099761 2.760802 2.192167 3.527846 4.569771 4.177634 1.103944 6.271695 5.841697 5.537497 7.762579 2.510924 4.630790 3.922201 1.789359 0.000000 4.445511 3.913784 3.479739 2.162038 2.818728 3.671380 3.418441 1.103472 5.148757 4.754140 4.560731 6.560798 2.553805 3.872315 3.446298 1.791312 1.792933 0.000000 5.855370 6.366493 5.606230 4.714219 3.444350 2.173938 3.914556 5.784406 2.176572 1.096312 3.429703 2.766212 4.687682 2.496976 5.009850 6.171795 6.695971 5.576496 0.000000 6.087493 4.979994 5.173765 4.735318 3.442067 3.908947 2.169449 5.169941 2.178717 3.428227 1.096887 2.754690 5.587374 5.005688 2.492412 4.704168 6.223045 5.286180 4.338907 0.000000 7.879565 7.333363 7.172251 6.391178 4.893985 4.533620 4.192636 6.959987 2.179796 3.324120 2.847356 1.105792 6.922027 5.446900 4.937206 6.786860 8.057263 6.728899 3.586860 2.755794 0.000000 7.602202 7.581299 7.158577 6.393104 4.899258 4.078445 4.645369 7.265403 2.180475 2.668444 3.473547 1.103275 6.674925 4.759242 5.607273 7.332903 8.306604 7.051687 2.415293 3.823858 1.785958 0.000000 7.344870 6.991486 6.834453 6.385373 4.884077 4.478966 4.229450 7.256837 2.177131 3.259030 2.907286 1.106507 6.890172 5.368195 4.989560 7.102172 8.304934 7.265312 3.484510 2.869000 1.778719 1.784068 0.000000 1.9700056 0.5000691 0.4876670 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4201 LenP2D= 14712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.69D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.609952042638 -553.640676292069 -0.030724249432 -553.930741503895 -0.290065211826 -553.951197370225 -0.020455866330 -553.953911502551 -0.002714132325 -553.956376274070 -0.002464771519 -553.957332427811 -0.000956153741 -553.957392670104 -0.000060242294 -553.957394662778 -0.000001992673 -553.957533259712 -0.000138596934 -553.957533498602 -0.000000238890 -553.957533477547 0.000000021055 -553.957533515419 -0.000000037872 -553.957533525893 -0.000000010474 -553.957533526403 -0.000000000510 -553.957533526447 -0.000000000044 -553.957533526465 -0.000000000018 -553.957533526 17 5.521137235693e+02 -2.655283534025e+03 8.677339960810e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13190774e+00 -3.03827778e-01 1.13669998e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.046105347 0.083841383 -0.011441298 -0.004799255 -0.072481592 -0.061028611 -0.028753838 -0.003169285 0.064309326 -0.001738354 0.006014797 0.019000100 0.006868921 0.003119896 0.001133211 0.003894280 0.004792771 0.003757317 0.006172448 -0.009113389 -0.005514271 0.003099891 -0.011631661 0.002929799 -0.006306008 -0.000486638 0.000987150 -0.003126319 0.002402546 0.001946246 -0.000960322 -0.002197973 -0.002169319 -0.012877761 0.000814763 -0.002410327 -0.002727587 -0.009068504 -0.012311892 0.003189821 0.002576434 0.002602550 0.000144020 -0.000626116 -0.000156878 -0.001268009 0.000391203 -0.002550799 0.005249308 0.001406626 0.000654333 -0.002265252 0.002136196 0.002265417 -0.003608706 0.002983961 0.002226769 -0.002915123 -0.002898837 -0.002626003 -0.000425979 -0.003672883 -0.001648267 -0.000990752 0.002402444 0.003310774 -0.001960770 0.002463856 -0.003265326 0.083841383 0.018936237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -553.973068968360 -553.973075769060 -0.000006800700 -553.973075473079 0.000000295980 -553.973075779859 -0.000000306779 -553.973075800992 -0.000000021133 -553.973075802480 -0.000000001488 -553.973075802721 -0.000000000241 -553.973075802741 -0.000000000020 -553.973075802738 0.000000000003 -553.973075803 9 5.513295555928e+02 -2.631266837422e+03 8.563036721875e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803261 -18.803159 -14.202185 -9.973376 -9.930619 -9.927948 -9.919372 -9.916250 -9.914422 -9.913606 -9.909675 -9.900668 -1.109424 -0.956957 -0.800039 -0.761990 -0.701540 -0.685836 -0.638852 -0.627515 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2.9384 4.4846 -69.9886 -70.6766 -72.5806 -4.6740 10.4313 3.2598 1.0933 0.4053 -1.4986 -4.6740 10.4313 3.2598 -43.3351 12.4484 12.5673 -8.6651 -3.9214 21.9725 -6.0217 8.6051 6.9445 -6.3865 -2312.0151 -442.3190 -399.3898 17.1926 95.2919 49.2423 0.4465 43.5770 -17.8009 -479.8966 -479.5767 -129.4743 6.5934 13.7123 23.8758 0 -553.9730758 4.037E-9 6.483E-6 0.8128569,0.3013444,-1.1142013,-3.4750107,7.7554309,2.4235589 C01 [X(C9H11N1O2)] -1.2490629 -0.4652859 1.1560362 @ -0.000000035 0.000008536 -0.000001178 -0.000005350 0.000009137 0.000007123 0.000007979 -0.000012035 -0.000021661 -0.000012889 -0.000003335 0.000006085 0.000008285 0.000011802 0.000007254 0.000009002 -0.000006463 -0.000001093 -0.000011032 -0.000007067 -0.000003584 0.000002657 0.000003178 -0.000009658 -0.000001616 0.000015730 0.000016662 -0.000009102 -0.000007479 -0.000001134 0.000010133 -0.000007103 -0.000005253 -0.000003098 0.000003017 -0.000004343 0.000000765 -0.000001142 -0.000000168 0.000000746 -0.000000087 0.000001044 0.000000178 0.000001717 -0.000001530 0.000000877 -0.000001006 -0.000001728 0.000001678 0.000000389 -0.000004600 0.000002680 -0.000000553 -0.000001210 0.000002650 -0.000000078 0.000002984 -0.000003135 0.000001123 0.000000329 0.000001704 -0.000004496 0.000005907 -0.000002829 -0.000003328 0.000003014 -0.000000248 -0.000000457 0.000006738 154.10179999999997 AuxInfo=1/0/N:12,8,10,11,6,7,9,4,5,3,1,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.1,12.1/rA:23O1O1NCC3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1s2;s3;s4;s5;s5;s4;;s6s9;s7s9;s9;s4;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000226079 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,8,10,11,6,7,9,4,5,3,1,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.1,12.1/rA:23O1O1NCC3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1s2;s3;s4;s5;s5;s4;;s6s9;s7s9;s9;s4;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-703.inp" -scrdir="/scratch/" chk=000226079-Freq.chk nprocshared=4 mem=3GB #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 000226079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000114 0.000031 0.030100 0.010758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.104855e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 669.6605374057 142 332 142 44 44 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 23 23 23 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 0 154.10179999999997 AuxInfo=1/0/N:12,8,10,11,6,7,9,4,5,3,1,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.1,12.1/rA:23O1O1NCC3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1s2;s3;s4;s5;s5;s4;;s6s9;s7s9;s9;s4;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279863 0.000000 1.284663 1.285666 0.000000 2.433876 2.443533 1.562502 0.000000 3.301558 3.128156 2.507509 1.523674 0.000000 3.944921 4.375196 3.538658 2.541103 1.414926 0.000000 4.146701 3.217793 3.155145 2.567703 1.418799 2.439705 0.000000 3.571060 2.862106 2.519908 1.537240 2.578017 3.697657 3.144718 0.000000 5.740602 5.459714 5.121634 4.385758 2.862332 2.462967 2.466364 5.218358 0.000000 5.144210 5.387384 4.729374 3.846011 2.456037 1.412958 2.818275 4.878841 1.416926 0.000000 5.292101 4.493367 4.442875 3.858043 2.452199 2.812110 1.408576 4.472073 1.421153 2.432707 0.000000 7.160120 6.856810 6.589750 5.904170 4.380703 3.859753 3.856061 6.694045 1.518414 2.559017 2.555115 0.000000 2.416766 3.255849 2.103194 1.102317 2.163481 2.606429 3.466469 2.191311 4.862200 4.017755 4.615656 6.353880 0.000000 3.873903 4.801663 3.744658 2.738218 2.178100 1.096801 3.435986 3.945564 3.451395 2.176029 3.908866 4.733790 2.336259 0.000000 4.224886 2.712956 3.067941 2.783005 2.182243 3.435098 1.095498 2.979006 3.453866 3.913577 2.172125 4.726410 3.842813 4.345395 0.000000 4.011379 2.620581 2.783702 2.190058 2.857634 4.168578 2.898900 1.101614 5.210026 5.168283 4.211178 6.621846 3.107061 4.647974 2.379865 0.000000 3.609992 3.099761 2.760802 2.192168 3.527847 4.569772 4.177634 1.103944 6.271696 5.841698 5.537497 7.762580 2.510924 4.630790 3.922201 1.789359 0.000000 4.445511 3.913784 3.479740 2.162038 2.818728 3.671379 3.418441 1.103473 5.148757 4.754140 4.560731 6.560799 2.553804 3.872314 3.446299 1.791313 1.792933 0.000000 5.855370 6.366493 5.606231 4.714219 3.444351 2.173938 3.914556 5.784407 2.176571 1.096312 3.429703 2.766212 4.687682 2.496976 5.009850 6.171795 6.695972 5.576495 0.000000 6.087492 4.979993 5.173766 4.735317 3.442067 3.908947 2.169449 5.169941 2.178718 3.428227 1.096887 2.754690 5.587373 5.005688 2.492412 4.704168 6.223045 5.286180 4.338907 0.000000 7.879564 7.333363 7.172252 6.391177 4.893985 4.533619 4.192636 6.959987 2.179796 3.324120 2.847356 1.105792 6.922026 5.446900 4.937206 6.786860 8.057263 6.728899 3.586860 2.755794 0.000000 7.602201 7.581298 7.158577 6.393103 4.899257 4.078444 4.645369 7.265403 2.180474 2.668443 3.473547 1.103275 6.674924 4.759241 5.607272 7.332903 8.306604 7.051686 2.415293 3.823857 1.785958 0.000000 7.344869 6.991485 6.834454 6.385373 4.884077 4.478966 4.229450 7.256837 2.177131 3.259030 2.907286 1.106507 6.890172 5.368196 4.989559 7.102172 8.304934 7.265311 3.484510 2.869000 1.778719 1.784068 0.000000 C9H11NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,8,10,11,6,7,9,4,5,3,1,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.1,12.1/rA:23O1O1NCC3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1s2;s3;s4;s5;s5;s4;;s6s9;s7s9;s9;s4;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9700058 0.5000690 0.4876669 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= 4465 NPrTT= 22863 LenC2= 4201 LenP2D= 14712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.69D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.613261385841 -553.580511272071 0.032750113771 -553.930773390494 -0.350262118423 -553.910596818938 0.020176571556 -553.883957036831 0.026639782107 -553.969350082073 -0.085393045243 -553.972826523591 -0.003476441518 -553.973070055659 -0.000243532067 -553.973095402290 -0.000025346631 -553.973087088603 0.000008313687 -553.973086886521 0.000000202082 -553.973087221590 -0.000000335069 -553.973087263749 -0.000000042159 -553.973087342357 -0.000000078608 -553.973087348622 -0.000000006266 -553.973087348849 -0.000000000227 -553.973087348863 -0.000000000014 -553.973087348870 -0.000000000008 -553.973087349 18 5.513295661240e+02 -2.631267080819e+03 8.563038899402e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 3.01D+02 1.11D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 4.86D+02 8.54D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 1.11D+00 1.48D-01. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 5.26D-04 2.34D-03. 47 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 5.29D-08 1.99D-05. 4 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 3.74D-12 1.91D-07. 1 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 1.25D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 328 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.378 1.395 111.361 5.340 4.714 73.389 241.987 6.538 285.326 6.678 13.340 116.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT769.600S Sat Dec 9 01:34:17 2017 -18.80327 -18.80316 -14.20218 -9.97337 -9.93061 -9.92794 -9.91936 -9.91624 -9.91441 -9.91360 -9.90968 -9.90066 -1.10942 -0.95696 -0.80004 -0.76199 -0.70154 -0.68583 -0.63885 -0.62751 -0.56428 -0.55055 -0.52028 -0.48177 -0.47197 -0.45080 -0.43736 -0.42664 -0.41296 -0.39417 -0.38301 -0.38149 -0.36972 -0.36257 -0.34787 -0.33656 -0.32414 -0.31316 -0.30617 -0.27113 -0.25357 -0.24087 -0.23594 -0.22427 -0.12427 -0.05136 -0.04920 0.04646 0.07826 0.08143 0.08816 0.09695 0.10277 0.12536 0.12868 0.14280 0.14581 0.15049 0.15480 0.16055 0.16111 0.17281 0.18234 0.18281 0.21915 0.22722 0.23238 0.24119 0.24506 0.25817 0.26472 0.28388 0.29508 0.30855 0.32565 0.33420 0.33776 0.34632 0.36069 0.36960 0.37948 0.38542 0.39099 0.40869 0.41586 0.41872 0.42452 0.45205 0.45685 0.48552 0.50124 0.51798 0.54184 0.55152 0.57803 0.59827 0.61273 0.62069 0.64718 0.67300 0.67981 0.71370 0.72460 0.74838 0.77765 0.79341 0.80426 0.84702 0.88729 0.90162 0.92078 0.95399 0.97646 0.99844 1.02688 1.05330 1.05708 1.08094 1.09845 1.10635 1.12823 1.18426 1.21114 1.21834 1.27232 1.29145 1.35640 1.46974 1.60409 1.68819 22.29406 22.51303 22.55863 22.57243 22.60950 22.63786 22.65403 22.70487 22.77668 31.24539 41.44695 41.53029 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 O O N C C C C C C C C C H H H H H H H H H H H -0.200444 -0.209311 0.139475 -0.266723 0.512689 -0.421059 -0.356200 -0.680906 0.443005 -0.410085 -0.358732 -0.803071 0.251006 0.233631 0.254446 0.247504 0.232457 0.231621 0.234479 0.232697 0.231372 0.225454 0.236695 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.200444 -0.209311 0.139475 -0.015718 0.512689 -0.187428 -0.101754 0.030676 0.443005 -0.175606 -0.126035 -0.109551 0.00000 -1.25600485e+00 2.06987607e-02 1.23901207e+00 1.46377783e+02 1.39492039e+00 1.11360845e+02 5.33999292e+00 4.71419057e+00 7.33890920e+01 -5.2056 -0.0007 0.0006 0.0008 6.1739 10.7677 26.0520 37.6584 44.4616 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 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 25.4552 37.5495 44.4123 79.2283 158.1956 191.7803 221.5462 245.3632 303.1250 343.7348 374.8727 402.5887 408.5220 497.7290 547.6594 618.9793 642.9729 667.8586 725.5542 750.8343 778.6475 813.8450 832.8116 849.2876 954.1298 976.0913 981.0163 993.8124 1014.4666 1048.6501 1056.1343 1096.8846 1137.2592 1196.2667 1204.6284 1216.6139 1224.5387 1268.2097 1295.4240 1329.7499 1383.3290 1389.9438 1399.2428 1412.2196 1434.0799 1464.0210 1470.1447 1475.2195 1477.4325 1508.5297 1585.9233 1622.9857 2979.1557 3002.7487 3057.9357 3070.2454 3087.7708 3099.9157 3118.3169 3120.1987 3123.2421 3143.0071 3153.3823 1.0437 4.2522 10.4535 4.7495 4.4382 3.4411 1.0845 2.7012 4.4673 3.5879 3.5830 4.4781 3.2590 3.5818 3.3503 4.6458 5.9050 5.1359 3.0793 3.1304 6.5233 4.5658 1.5756 1.2585 1.3532 1.3976 1.6172 1.6382 2.8669 1.5654 1.4810 2.2987 1.4464 1.1842 3.1701 2.3113 3.0325 1.9456 1.5441 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