Gaussian 09 GINC-KIMIK2025 CBGUSER 000022225 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.1178999999999 0 1 AuxInfo=1/0/N:15,8,9,12,13,14,10,11,3,4,7,6,5,1,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)(14,15)/CRV:6.3,7.3,8.3,11.2,12.2,13.2/rA:30OONNN2N2N2CCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s3s5s7;s4s5s6;s1s8;s2s9;s6s7;s14;s8;s8;s9;s9;s3;s4;s12;s12;s13;s13;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3750.inp" -scrdir="/scratch/" chk=000022225.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000022225 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 12 12 13 13 14 15 15 15 12 29 13 30 8 10 20 9 11 21 10 11 11 14 10 14 12 16 17 13 18 19 22 23 24 25 15 26 27 28 1.4215 0.9724 1.4215 0.9725 1.4552 1.3795 1.0134 1.4293 1.4118 1.0136 1.3578 1.3428 1.3427 1.3428 1.3577 1.3429 1.5203 1.0964 1.0958 1.5203 1.096 1.0968 1.0942 1.0949 1.0945 1.0943 1.4908 1.094 1.0944 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 8 8 10 9 9 11 10 11 10 3 3 3 12 12 16 4 4 4 13 13 18 3 3 5 4 4 5 1 1 1 8 8 22 2 2 2 9 9 24 6 6 7 14 14 14 26 26 27 1 2 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 29 30 10 20 20 11 21 21 11 14 14 12 16 17 16 17 17 13 18 19 18 19 19 5 7 7 5 6 6 8 22 23 22 23 23 9 24 25 24 25 25 7 15 15 26 27 28 27 28 28 107.0337 107.5844 123.3168 119.3593 117.3226 122.8558 120.5894 116.5548 114.5958 113.3699 114.5945 110.6761 108.9322 110.1016 109.3197 109.1925 108.5832 110.678 110.4926 109.4907 109.0393 108.9332 108.1527 117.9202 117.9014 124.1784 116.6793 116.6864 126.6343 108.7433 108.7381 108.5103 110.5123 111.1183 109.1619 108.7478 108.0455 108.8735 111.2682 111.2305 108.5947 126.6271 116.6839 116.6889 109.722 110.8258 110.796 108.6993 108.6991 108.0355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 29 29 29 30 30 30 10 10 10 20 20 20 8 8 20 20 11 11 11 21 21 21 9 9 21 21 11 11 10 10 14 14 11 11 14 14 10 10 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 7 7 7 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 13 13 13 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 10 10 11 11 11 11 14 14 10 10 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 8 22 23 9 24 25 12 16 17 12 16 17 5 7 5 7 13 18 19 13 18 19 5 6 5 6 3 7 4 6 4 5 7 15 3 5 6 15 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 26 27 28 26 27 28 -179.781 -59.3933 59.2327 60.699 -178.4068 -60.6448 -178.234 61.5485 -57.4178 2.2099 -118.0076 123.0261 0.1024 -179.997 179.6669 -0.4324 -178.2317 60.8848 -58.134 1.6941 -119.1895 121.7918 -0.0839 179.9938 179.9876 0.0652 179.9106 0.0167 -179.9227 -0.0091 179.9134 -0.0001 0.0032 -179.9183 -179.908 -0.0141 0.0035 179.925 -60.7376 179.9777 58.6325 59.2481 -60.0366 178.6182 177.9078 58.6232 -62.7221 59.2653 -59.6261 179.1552 -178.9926 62.116 -59.1027 -61.1653 179.9433 58.7246 89.4564 -150.4942 -30.5739 -90.4731 29.5763 149.4967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 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 30 30 30 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= 36945 LenC2= 6459 LenP2D= 21127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.49D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00120 0.00477 0.00533 0.00563 0.00888 0.00902 0.01402 0.01434 0.01580 0.02015 0.02250 0.02419 0.02444 0.02766 0.04134 0.04554 0.04618 0.05141 0.05295 0.05553 0.05648 0.05914 0.06003 0.06142 0.07320 0.07579 0.09205 0.09402 0.11360 0.11740 0.12545 0.12885 0.13551 0.14217 0.15818 0.15915 0.16002 0.16012 0.16117 0.16468 0.17214 0.21677 0.21852 0.21970 0.22100 0.22585 0.23360 0.24842 0.25010 0.25255 0.25542 0.25856 0.26340 0.30590 0.32517 0.33877 0.34054 0.34127 0.34165 0.34207 0.34289 0.34303 0.34311 0.34327 0.34386 0.34578 0.35076 0.37642 0.40737 0.42182 0.42870 0.45116 0.45383 0.46179 0.50582 0.51249 0.52004 0.52321 0.52933 0.54958 0.55912 0.56476 0.59724 RFO step: Lambda=-5.96055459D-08. 1 2 3 0.00174329 0.00000189 0.00000000 0.00000142 0.00000077 0.00000077 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 R30 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 D61 D62 2.79041 1.86882 2.79015 1.87318 2.76340 2.58768 1.93158 2.76180 2.58917 1.93336 2.59490 2.59143 2.61487 2.58387 2.61624 2.58314 2.89225 2.09528 2.08311 2.90295 2.08661 2.10417 2.09780 2.09661 2.08213 2.09640 2.84860 2.09111 2.08102 2.08118 1.92261 1.90473 2.18265 2.06208 2.03845 2.17504 2.06437 2.04130 1.99367 2.00299 2.00524 1.93179 1.92824 1.88344 1.89489 1.93614 1.88910 1.91686 1.89481 1.93606 1.93477 1.91670 1.86411 2.07405 2.02169 2.18744 2.06934 2.02273 2.19112 1.84341 1.93569 1.93586 1.91443 1.92157 1.91197 1.94602 1.81788 1.94142 1.92866 1.92149 1.90583 2.18586 2.04831 2.04887 1.91701 1.92492 1.92477 1.88223 1.88076 1.93311 3.04785 -1.16242 0.96631 1.19039 -3.01265 -0.96181 -2.30252 1.88123 -0.18092 0.84276 -1.25667 2.96437 0.00374 -3.13455 -3.14150 0.00340 2.63630 0.51830 -1.52484 -0.58347 -2.70147 1.53859 -0.03956 3.10144 -3.10392 0.03708 3.13790 -0.00735 -3.13122 0.01103 3.13222 -0.01002 0.00504 -3.11750 3.14122 0.00318 -0.00193 3.12061 -1.04032 -3.12732 1.05065 1.07891 -1.00809 -3.11330 -3.13057 1.06562 -1.03960 0.95976 -1.05325 3.12326 3.05361 1.04059 -1.06608 -1.17383 3.09634 0.98967 1.55371 -2.65725 -0.51662 -1.57036 0.50187 2.64249 -0.00004 -0.00004 0.00002 -0.00003 0.00000 0.00006 0.00004 0.00001 0.00000 0.00000 -0.00008 -0.00001 0.00005 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00009 0.00007 -0.00006 0.00001 0.00001 -0.00002 0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00012 0.00002 -0.00002 -0.00004 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00004 0.00003 0.00011 -0.00016 0.00002 0.00003 -0.00015 -0.00004 -0.00002 -0.00002 0.00002 0.00004 0.00007 0.00001 -0.00004 -0.00010 0.00005 -0.00009 0.00007 0.00003 -0.00011 0.00005 0.00001 -0.00005 0.00005 0.00003 -0.00004 0.00001 0.00009 0.00003 -0.00007 -0.00006 0.00002 0.00000 -0.00008 0.00003 0.00007 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00002 0.00003 -0.00002 -0.00001 0.00004 -0.00006 -0.00006 -0.00010 0.00214 0.00212 0.00218 -0.00064 -0.00070 -0.00064 -0.00085 -0.00090 -0.00084 -0.00003 -0.00026 0.00017 -0.00006 -0.00077 -0.00078 -0.00083 -0.00226 -0.00227 -0.00231 -0.00073 -0.00076 0.00073 0.00070 -0.00001 0.00024 -0.00004 -0.00001 -0.00017 -0.00020 0.00021 0.00018 0.00001 -0.00023 -0.00002 0.00001 -0.00013 -0.00019 -0.00016 -0.00006 -0.00012 -0.00009 -0.00021 -0.00026 -0.00023 0.00047 0.00048 0.00049 0.00041 0.00042 0.00042 0.00042 0.00043 0.00044 0.00010 0.00005 0.00014 0.00007 0.00003 0.00011 -0.00009 -0.00004 0.00003 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00011 -0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00005 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00006 0.00004 -0.00001 -0.00014 0.00015 0.00000 -0.00005 0.00010 0.00002 0.00002 -0.00002 -0.00020 0.00009 0.00019 0.00010 -0.00001 -0.00016 0.00002 -0.00008 -0.00003 0.00004 0.00000 0.00004 -0.00009 0.00004 0.00005 -0.00002 0.00006 -0.00004 0.00001 0.00002 -0.00006 0.00006 -0.00009 0.00005 -0.00001 0.00005 -0.00008 0.00001 0.00007 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00016 0.00024 0.00028 0.00047 0.00051 0.00045 -0.00220 -0.00225 -0.00222 -0.00147 -0.00153 -0.00149 0.00022 0.00022 -0.00050 -0.00050 -0.00077 -0.00079 -0.00077 0.00005 0.00003 0.00005 0.00052 0.00053 -0.00028 -0.00027 -0.00007 -0.00007 0.00016 0.00015 -0.00009 -0.00008 -0.00009 0.00012 -0.00007 -0.00007 0.00016 -0.00005 0.00051 0.00045 0.00040 0.00056 0.00050 0.00045 0.00041 0.00035 0.00030 0.00006 0.00001 0.00000 0.00001 -0.00005 -0.00006 0.00008 0.00002 0.00002 0.00001 0.00003 0.00000 0.00020 0.00022 0.00019 -0.00006 -0.00005 0.00004 -0.00005 -0.00001 0.00009 0.00008 -0.00003 0.00001 0.00000 -0.00012 0.00001 0.00007 0.00000 -0.00001 -0.00001 -0.00012 0.00005 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00004 0.00002 -0.00002 -0.00001 0.00001 0.00008 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00005 -0.00002 0.00000 -0.00004 -0.00018 0.00013 0.00026 0.00011 -0.00005 -0.00027 0.00007 -0.00017 0.00004 0.00007 -0.00011 0.00009 -0.00008 -0.00001 0.00009 0.00001 0.00002 -0.00003 0.00010 0.00005 -0.00013 0.00000 -0.00007 0.00005 -0.00009 0.00008 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00005 0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00009 0.00018 0.00019 0.00261 0.00262 0.00264 -0.00284 -0.00295 -0.00286 -0.00232 -0.00243 -0.00233 0.00019 -0.00004 -0.00033 -0.00055 -0.00154 -0.00157 -0.00160 -0.00221 -0.00224 -0.00227 -0.00021 -0.00023 0.00046 0.00043 -0.00008 0.00016 0.00012 0.00014 -0.00026 -0.00028 0.00013 0.00030 -0.00006 -0.00029 0.00014 -0.00004 0.00038 0.00026 0.00025 0.00049 0.00038 0.00036 0.00020 0.00009 0.00007 0.00054 0.00048 0.00049 0.00042 0.00036 0.00037 0.00051 0.00045 0.00046 0.00012 0.00008 0.00014 0.00028 0.00024 0.00030 2.79035 1.86877 2.79019 1.87312 2.76339 2.58776 1.93167 2.76178 2.58918 1.93335 2.59477 2.59143 2.61494 2.58387 2.61623 2.58312 2.89212 2.09533 2.08310 2.90296 2.08659 2.10415 2.09781 2.09658 2.08210 2.09639 2.84863 2.09113 2.08101 2.08117 1.92262 1.90481 2.18269 2.06205 2.03845 2.17506 2.06435 2.04125 1.99365 2.00299 2.00520 1.93161 1.92837 1.88370 1.89500 1.93609 1.88884 1.91693 1.89464 1.93610 1.93485 1.91659 1.86420 2.07397 2.02168 2.18753 2.06934 2.02275 2.19109 1.84352 1.93574 1.93573 1.91443 1.92150 1.91202 1.94594 1.81796 1.94141 1.92866 1.92152 1.90581 2.18586 2.04832 2.04886 1.91697 1.92496 1.92480 1.88221 1.88076 1.93312 3.04795 -1.16224 0.96650 1.19300 -3.01003 -0.95918 -2.30536 1.87828 -0.18377 0.84044 -1.25909 2.96204 0.00392 -3.13458 3.14135 0.00285 2.63476 0.51673 -1.52643 -0.58568 -2.70370 1.53632 -0.03976 3.10121 -3.10346 0.03751 3.13782 -0.00718 -3.13111 0.01117 3.13196 -0.01030 0.00517 -3.11720 3.14116 0.00288 -0.00179 3.12057 -1.03995 -3.12706 1.05090 1.07940 -1.00771 -3.11294 -3.13037 1.06570 -1.03952 0.96030 -1.05277 3.12375 3.05403 1.04096 -1.06571 -1.17333 3.09679 0.99012 1.55383 -2.65717 -0.51648 -1.57009 0.50211 2.64279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.007686 0.001743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.522372e-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 R30 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 12 12 13 13 14 15 15 15 12 29 13 30 8 10 20 9 11 21 10 11 11 14 10 14 12 16 17 13 18 19 22 23 24 25 15 26 27 28 1.4766 0.9889 1.4765 0.9912 1.4623 1.3693 1.0221 1.4615 1.3701 1.0231 1.3732 1.3713 1.3837 1.3673 1.3845 1.3669 1.5305 1.1088 1.1023 1.5362 1.1042 1.1135 1.1101 1.1095 1.1018 1.1094 1.5074 1.1066 1.1012 1.1013 -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 = -0.0001|-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 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 12 13 8 8 10 9 9 11 10 11 10 3 3 3 12 12 16 4 4 4 13 13 18 3 3 5 4 4 5 1 1 1 8 8 22 2 2 2 9 9 24 6 6 7 14 14 14 26 26 27 1 2 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 29 30 10 20 20 11 21 21 11 14 14 12 16 17 16 17 17 13 18 19 18 19 19 5 7 7 5 6 6 8 22 23 22 23 23 9 24 25 24 25 25 7 15 15 26 27 28 27 28 28 110.1573 109.1332 125.0568 118.1483 116.7946 124.6204 118.2794 116.9578 114.229 114.7628 114.8915 110.6833 110.4801 107.9129 108.569 110.9328 108.2376 109.8278 108.5646 110.9279 110.8544 109.8188 106.8054 118.8343 115.8344 125.331 118.5642 115.8937 125.5421 105.6198 110.9066 110.9167 109.6888 110.0977 109.5477 111.499 104.1569 111.2354 110.504 110.0932 109.196 125.2408 117.3593 117.3914 109.8369 110.29 110.2813 107.8441 107.7599 110.7592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 29 29 29 30 30 30 10 10 10 20 20 20 8 8 20 20 11 11 11 21 21 21 9 9 21 21 11 11 10 10 14 14 11 11 14 14 10 10 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 7 7 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 12 12 12 13 13 13 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 10 10 11 11 11 11 14 14 10 10 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 8 22 23 9 24 25 12 16 17 12 16 17 5 7 5 7 13 18 19 13 18 19 5 6 5 6 3 7 4 6 4 5 7 15 3 5 6 15 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 26 27 28 26 27 174.6291 -66.6017 55.3658 68.2041 -172.6122 -55.1077 -131.9246 107.7868 -10.3657 48.2867 -72.0019 169.8457 0.2141 -179.5963 180.0054 0.1949 151.0487 29.6963 -87.3666 -33.4302 -154.7826 88.1545 -2.2665 177.6992 -177.8414 2.1243 179.7882 -0.4209 -179.4059 0.6319 179.4627 -0.5743 0.289 -178.6198 179.9784 0.1819 -0.1104 178.798 -59.6061 -179.1822 60.1979 61.8168 -57.7593 -178.3792 -179.3686 61.0553 -59.5646 54.9904 -60.3469 178.9498 174.9589 59.6216 -61.0817 -67.2556 177.407 56.7038 89.021 -152.249 -29.6001 -89.9752 28.7548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 198.1178999999999 AuxInfo=1/0/N:15,8,9,12,13,14,10,11,3,4,7,6,5,1,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)(14,15)/CRV:6.3,7.3,8.3,11.2,12.2,13.2/rA:30OONNN2N2N2CCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s3s5s7;s4s5s6;s1s8;s2s9;s6s7;s14;s8;s8;s9;s9;s3;s4;s12;s12;s13;s13;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.024391 0.000000 2.842272 7.062928 0.000000 7.124018 2.814249 4.689797 0.000000 4.881192 4.828209 2.345306 2.344918 0.000000 6.799908 4.892553 4.093123 2.344997 2.399516 0.000000 4.939965 6.738603 2.345019 4.092948 2.399571 2.399651 0.000000 2.391818 7.010300 1.455249 4.990299 2.814601 5.041389 3.708917 0.000000 7.052925 2.391889 4.970374 1.429333 2.790176 3.680740 5.014217 4.845367 0.000000 4.146447 6.114929 1.379476 3.562450 1.357751 2.713648 1.357686 2.495194 4.147334 0.000000 6.154329 4.130764 3.538285 1.411832 1.342760 1.342747 2.681117 4.156122 2.495170 2.272470 0.000000 1.421513 8.465146 2.447718 6.510006 4.309220 6.436438 4.775725 1.520281 6.313978 3.767058 5.643084 0.000000 8.492983 1.421546 6.489957 2.426678 4.287809 4.755113 6.414714 6.307482 1.520253 5.639172 3.777053 7.742811 0.000000 6.198171 6.142425 3.538224 3.538080 2.681128 1.342832 1.342911 4.767687 4.739135 2.272526 2.244240 5.984122 5.962834 0.000000 7.263302 7.209015 4.758345 4.758193 4.171966 2.413259 2.413389 6.097987 6.069457 3.637429 3.613056 7.184458 7.163933 1.490839 0.000000 2.633024 6.455637 2.086897 4.766734 2.814657 5.087245 4.059743 1.096387 4.487087 2.804165 4.096627 2.148537 5.885951 4.978816 6.355363 0.000000 3.336255 6.719941 2.101142 4.711903 2.774361 5.060506 4.062812 1.095844 4.419851 2.795734 4.056460 2.146508 5.830298 4.969392 6.353207 1.780088 0.000000 6.799766 3.335405 4.742313 2.083514 2.793595 4.051867 5.069789 4.471640 1.095989 4.086728 2.815461 5.876701 2.144629 4.966557 6.345000 4.292776 3.831470 0.000000 6.456903 2.642776 4.692923 2.071737 2.746144 4.024571 5.026836 4.423449 1.096800 4.038987 2.782232 5.844320 2.143870 4.931646 6.314604 3.848755 4.169731 1.775720 0.000000 2.622663 8.002594 1.013423 5.569709 3.250017 4.646298 2.497999 2.142639 5.951122 2.052641 4.323022 2.546985 7.470447 3.827099 4.810194 2.835856 2.872806 5.730287 5.679649 0.000000 8.063488 2.624401 5.563706 1.013615 3.244633 2.485344 4.635671 5.969044 2.131885 4.342837 2.073692 7.487763 2.542340 3.814675 4.796714 5.751539 5.699370 2.848254 2.849940 6.388566 0.000000 2.053589 8.661096 3.396895 6.963705 4.932609 7.202379 5.741482 2.162000 6.547415 4.624843 6.273161 1.094174 7.881055 6.886892 8.154357 2.489621 2.478366 6.048777 6.019766 3.623198 7.968824 0.000000 2.051280 9.119242 2.710590 6.963265 4.725329 6.692488 4.872192 2.170144 6.866823 4.028044 6.013981 1.094901 8.314989 6.122721 7.220376 3.068151 2.514177 6.329077 6.540592 2.561987 7.911787 1.783955 0.000000 9.179078 2.045185 6.986539 2.704688 4.740360 4.879427 6.711223 6.902796 2.171715 6.053343 4.067571 8.348669 1.094539 6.136194 7.232601 6.621188 6.329722 2.509993 3.065997 7.941089 2.554583 8.528630 8.810947 0.000000 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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 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13230 0.85954 0.94320 0.90239 1.03062 1.30563 1.12769 0.24725 0.50714 0.38393 1.13228 0.85957 0.94369 0.88874 1.22859 1.27579 0.96440 0.45489 0.48580 0.18418 1.15908 0.83122 0.82215 0.69754 0.97661 0.96232 1.19353 0.14353 0.07670 0.46153 1.15909 0.83123 0.82042 0.69876 0.96954 0.96066 1.19970 0.16416 0.06166 0.46857 1.15955 0.83049 0.87424 0.70334 0.91684 1.14055 0.94130 -0.10097 0.29010 0.33420 1.15965 0.83037 0.88391 0.70753 1.08817 0.97042 0.92044 0.20655 -0.01566 0.30562 1.15965 0.83039 0.88223 0.71047 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-0.9952 3.4186 3.1157 -6.5342 -5.1557 2.8716 -0.9952 194.0549 -11.2205 -5.3677 6.8836 -59.6785 35.5055 -16.4717 -0.7656 -3.2535 -7.7915 -3437.4128 -1896.2735 -186.9085 -371.7825 -94.8965 -11.2455 17.0413 27.4546 21.3774 -832.5163 -661.9653 -353.3819 -17.1425 18.7342 34.4612 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 0 0 198.1178999999999 AuxInfo=1/0/N:15,8,9,12,13,14,10,11,3,4,7,6,5,1,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)(14,15)/CRV:6.3,7.3,8.3,11.2,12.2,13.2/rA:30OONNN2N2N2CCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s3s5s7;s4s5s6;s1s8;s2s9;s6s7;s14;s8;s8;s9;s9;s3;s4;s12;s12;s13;s13;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.797005 0.000000 2.810935 7.429632 0.000000 7.288611 2.868908 4.714090 0.000000 4.977486 5.092574 2.361004 2.356808 0.000000 6.864400 4.936594 4.110954 2.334064 2.449762 0.000000 4.878765 6.967410 2.333252 4.108912 2.449708 2.427968 0.000000 2.395807 7.516155 1.462328 5.095843 2.871538 5.115420 3.725513 0.000000 7.354750 2.490444 5.083490 1.461484 2.856540 3.722158 5.103876 5.041937 0.000000 4.149433 6.394502 1.369339 3.568971 1.373161 2.742153 1.384455 2.512733 4.226959 0.000000 6.272368 4.235282 3.569858 1.370130 1.371324 1.383732 2.739250 4.239708 2.507687 2.304701 0.000000 1.476622 8.600131 2.462088 6.276010 4.106182 6.250465 4.676504 1.530511 6.164072 3.637642 5.435749 0.000000 8.633209 1.476485 6.477111 2.453327 4.253086 4.729161 6.391002 6.388205 1.536174 5.602101 3.719425 7.356338 0.000000 6.199979 6.276373 3.556509 3.556457 2.756501 1.367326 1.366937 4.829728 4.823011 2.319119 2.317171 5.857598 5.951797 0.000000 7.232191 7.291579 4.790153 4.790740 4.263766 2.456894 2.456985 6.164505 6.159926 3.703478 3.701686 7.087129 7.161678 1.507412 0.000000 2.630395 7.978784 2.121880 5.637377 3.500541 5.702288 4.297337 1.108774 5.501769 3.162179 4.831203 2.156999 6.909906 5.406136 6.707285 0.000000 3.376665 6.567058 2.084499 4.344615 2.390985 4.816390 3.961593 1.102335 4.087025 2.596308 3.722862 2.182462 5.376211 4.829661 6.274746 1.791520 0.000000 6.478974 3.446547 4.451233 2.093494 2.488985 3.998967 4.890319 4.213791 1.104186 3.815637 2.651821 5.208455 2.187864 4.882945 6.316193 4.754260 3.189182 0.000000 7.575975 2.810312 5.331349 2.130330 3.250265 4.215654 5.484082 5.189027 1.113478 4.568913 3.033531 6.439516 2.181637 5.262760 6.598877 5.427485 4.267826 1.780450 0.000000 2.499042 8.360783 1.022150 5.583637 3.269010 4.643346 2.456198 2.143241 6.062734 2.044946 4.349106 2.705718 7.450507 3.812898 4.803492 2.598669 2.998039 5.458193 6.309431 0.000000 8.225355 2.490122 5.586569 1.023088 3.267338 2.461148 4.645931 6.076661 2.144630 4.352049 2.048146 7.253550 2.610410 3.817820 4.809708 6.609595 5.358706 2.982184 2.706847 6.395328 0.000000 2.140712 8.884014 3.418330 6.798205 4.783339 7.077456 5.680523 2.172477 6.454358 4.538444 6.124238 1.110110 7.567066 6.812329 8.102347 2.474232 2.528500 5.438294 6.652978 3.743975 7.805961 0.000000 2.140353 8.401270 2.727036 6.115857 4.077911 6.056277 4.603754 2.177242 6.072156 3.654747 5.294910 1.109476 7.132497 5.691573 6.880055 3.083688 2.524782 5.092905 6.531970 2.987939 7.052743 1.813139 0.000000 8.647437 2.046891 6.563631 2.719783 4.406863 4.734238 6.383399 6.547333 2.181639 5.671694 3.840272 7.358095 1.101814 5.915900 7.060274 7.217326 5.560981 2.532359 3.100090 7.497517 2.817419 7.618635 6.971555 0.000000 8.917132 2.144120 6.989619 3.415052 4.914764 5.726409 7.205325 6.675295 2.182078 6.276564 4.608235 7.568586 1.109368 6.896163 8.169597 7.123887 5.603527 2.539355 2.500139 7.995074 3.675120 7.617985 7.396588 1.802357 0.000000 7.484098 7.607320 5.219589 5.209222 4.744116 2.970122 2.977340 6.584449 6.576488 4.186563 4.179101 7.326322 7.439810 2.151479 1.106567 7.257182 6.682107 6.673573 7.163373 5.192901 5.191632 8.363458 6.960621 7.174480 8.466479 0.000000 7.044887 8.228520 4.805922 5.630089 4.764109 3.331721 2.585158 6.242452 6.933342 3.943795 4.442615 7.121642 8.048813 2.153204 1.101230 6.678933 6.532100 7.017521 7.279202 4.609109 5.738599 8.169288 7.014254 8.003414 9.016327 1.784381 0.000000 8.188609 7.047165 5.625513 4.812419 4.763869 2.588114 3.329023 6.938154 6.242086 4.442290 3.944975 7.973817 7.141659 2.153158 1.101315 7.420624 6.947735 6.583274 6.615879 5.730047 4.619273 8.947918 7.798137 7.100101 8.187231 1.783493 1.812549 0.000000 0.988939 10.540050 3.686576 8.075402 5.800771 7.638353 5.631967 3.275664 8.122503 4.976058 7.072524 2.040793 9.329434 6.943736 7.908076 3.561560 4.162542 7.199844 8.405621 3.313886 9.006941 2.464229 2.396223 9.266938 9.586674 8.056786 7.708769 8.907074 0.000000 10.063719 0.991242 7.690821 3.259165 5.387637 5.333437 7.310050 7.716018 2.741554 6.697758 4.597904 8.889692 2.030264 6.654963 7.687445 8.048615 6.773390 3.751376 2.651254 8.632423 2.937988 9.124578 8.807933 2.879447 2.385881 8.121563 8.562232 7.391306 10.853421 0.000000 0.6915177 0.3058153 0.2167186 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= 174 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 36945 LenC2= 6424 LenP2D= 20974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.86D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -736.806752115783 -736.861067150096 -0.054315034312 -737.103032861365 -0.241965711269 -737.110343190502 -0.007310329137 -737.114556131422 -0.004212940920 -737.115458118247 -0.000901986825 -737.115512531256 -0.000054413009 -737.115516408091 -0.000003876834 -737.115391573785 0.000124834305 -737.115391561419 0.000000012367 -737.115391884856 -0.000000323437 -737.115391999412 -0.000000114556 -737.115392012443 -0.000000013031 -737.115392012953 -0.000000000510 -737.115392013016 -0.000000000063 -737.115392013025 -0.000000000009 -737.115392013 16 7.347183144849e+02 -3.719535146317e+03 1.249430772126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20449234e+00 -1.75555969e+00 6.68225620e-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 29 30 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002943209 0.014000281 -0.027251460 -0.029686537 0.015694820 -0.012573713 -0.011203364 0.009700461 0.005079427 0.028729150 0.033042564 0.000843597 0.010623289 -0.021150126 0.001016933 -0.015809286 0.013817350 -0.000801603 0.019962853 0.005118906 -0.000343078 0.003200567 -0.000428045 -0.002694643 0.000666144 -0.014079167 0.008447695 0.018774124 -0.019673001 0.002126835 -0.049981554 -0.039899009 0.004850708 -0.009700057 -0.003402306 0.012293489 0.009310398 -0.004131361 0.009262715 0.001632915 0.028240740 -0.005348360 0.000335645 0.007090813 -0.006481964 -0.003740554 -0.005496230 -0.003344749 -0.004925372 -0.003524378 0.004334960 0.007366186 -0.004059973 0.005079719 0.006927362 -0.006333382 -0.004143499 0.004208352 0.004887241 -0.004209868 -0.004734136 0.004258079 -0.003336769 -0.005795388 -0.010705068 0.007099552 0.000140810 0.002672036 0.014343223 -0.004570833 0.003611414 0.002410964 0.004066731 -0.010400740 0.007656857 -0.000132103 0.004811241 0.006217072 0.005912286 0.000777490 0.000453246 -0.005970776 0.000659784 0.000499007 0.016409448 -0.001574049 -0.006188614 0.005040493 -0.003526383 -0.015297677 0.049981554 0.012521474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.136524649368 -737.136545905305 -0.000021255937 -737.136545015467 0.000000889838 -737.136546358777 -0.000001343310 -737.136546369358 -0.000000010582 -737.136546372279 -0.000000002921 -737.136546372447 -0.000000000167 -737.136546372472 -0.000000000025 -737.136546372477 -0.000000000006 -737.136546372 9 7.338146386280e+02 -3.696903352415e+03 1.238780472446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 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 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 -18.772805 -18.770704 -14.016630 -14.014982 -13.984526 -13.977023 -13.976992 -9.995492 -9.995346 -9.963516 -9.956779 -9.955746 -9.938870 -9.933117 -9.877199 -0.939192 -0.936550 -0.931213 -0.874545 -0.844796 -0.797310 -0.780061 -0.691164 -0.685029 -0.655109 -0.594919 -0.586507 -0.571643 -0.534011 -0.505110 -0.493740 -0.470233 -0.459091 -0.441285 -0.430922 -0.424469 -0.406408 -0.393656 -0.390414 -0.378496 -0.364108 -0.357331 -0.349712 -0.344344 -0.337989 -0.330460 -0.308699 -0.294159 -0.291036 -0.286897 -0.263305 -0.236992 -0.231315 -0.200804 -0.196557 -0.194543 -0.188338 -0.041111 -0.024652 0.026824 0.027667 0.076013 0.082936 0.088764 0.102768 0.106814 0.111183 0.117537 0.120411 0.128293 0.132900 0.136033 0.146017 0.157776 0.163151 0.170653 0.176513 0.181444 0.185504 0.191697 0.193802 0.205992 0.215742 0.219191 0.221100 0.233986 0.252070 0.265694 0.270547 0.278898 0.281362 0.290062 0.299093 0.306358 0.309968 0.320682 0.326529 0.334375 0.336475 0.354435 0.355167 0.380756 0.382902 0.384241 0.403536 0.409018 0.428097 0.435562 0.447193 0.454742 0.490502 0.496767 0.514356 0.557195 0.566566 0.589271 0.612790 0.619426 0.630558 0.632302 0.643993 0.670259 0.679379 0.680815 0.711203 0.733906 0.734015 0.748502 0.769591 0.798700 0.815028 0.830050 0.837250 0.843017 0.853002 0.877773 0.881058 0.906906 0.910429 0.912141 0.958164 0.973957 0.985870 0.994776 1.001729 1.054531 1.068641 1.084710 1.087273 1.098714 1.132051 1.148400 1.156325 1.164024 1.216618 1.240942 1.287458 1.296960 1.346909 1.403911 1.421430 1.495733 1.517479 1.596787 1.606398 22.423009 22.461866 22.466955 22.484810 22.489324 22.594505 22.609193 22.646276 31.482413 31.494781 31.528228 31.560501 31.580228 41.454166 41.455182 29.119354 29.119469 22.045260 22.045288 22.045576 22.045490 22.045617 15.957314 15.957213 15.957202 15.959765 15.960170 15.958092 15.957670 15.955047 2.426907 2.451665 1.974682 1.938956 1.922908 2.074660 2.070957 1.636838 1.721174 1.531429 1.793512 1.614277 1.526633 1.652078 1.470437 1.554187 1.562319 1.610950 1.291877 1.270769 1.657181 1.307003 1.382699 1.371019 1.417953 1.242281 1.244918 1.431263 1.376629 1.329415 1.167695 1.511866 1.992229 1.925921 2.031465 1.447514 2.219339 2.187625 1.805562 1.907654 1.906592 1.817754 1.829844 1.956797 1.497548 1.506164 1.527241 1.484027 2.134996 1.407067 1.499153 1.307201 1.294956 1.575434 1.614840 1.408211 1.235637 1.470896 0.993021 1.356424 1.301947 1.494097 1.359951 1.439603 1.256654 1.364005 1.586901 1.715264 1.779658 1.858943 1.209102 1.150383 1.238275 1.300434 1.764673 1.735521 1.125933 1.758129 2.291130 2.232169 2.107768 1.584557 1.688666 1.909571 1.743322 1.431365 1.677179 1.871475 2.582661 2.336444 1.966896 2.504472 1.994827 2.538533 2.478319 2.607254 2.371210 3.457649 2.158014 3.822539 2.058810 2.480509 2.235940 2.503867 2.258592 2.326195 2.165647 2.254253 2.088025 2.280571 2.396242 2.417155 2.437199 2.592392 2.484810 2.636523 2.659323 2.968354 2.986957 2.712184 2.842128 2.775164 2.905755 3.049301 2.958497 2.875343 2.844939 2.679489 2.773911 2.536337 2.675216 2.552517 2.630717 2.613416 2.598980 2.680810 2.693023 2.655494 2.776242 2.704114 2.917959 2.813113 2.881934 3.468255 3.698572 3.968089 4.063057 4.100317 4.720837 4.615947 57.397326 57.406168 57.400362 57.407779 57.405468 57.381535 57.382803 57.386772 80.072629 80.073058 80.075744 80.070600 80.070610 105.853379 105.853848 7.338146386280D+02 PT2696S 2017-04-25T18:47:39.000+02:00 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 29 30 O O N N N N N C C C C C C C C H H H H H H H H H H H H H H H -0.439685 -0.417927 -0.324214 -0.333788 -0.089640 -0.057003 -0.071944 -0.306913 -0.354872 0.030588 0.028876 -0.387256 -0.393862 0.032318 -0.758704 0.243931 0.219860 0.224629 0.219625 0.335966 0.340305 0.208005 0.201939 0.227073 0.206398 0.238271 0.240496 0.240690 0.353426 0.343414 0.00000 -13.97702 -13.97699 -9.99549 -9.99535 -9.96352 -9.95678 -9.95575 -9.93887 -9.93312 -9.87720 -0.93919 -0.93655 -0.93121 -0.87454 -0.84480 -0.79731 -0.78006 -0.69116 -0.68503 -0.65511 -0.59492 -0.58651 -0.57164 -0.53401 -0.50511 -0.49374 -0.47023 -0.45909 -0.44129 -0.43092 -0.42447 -0.40641 -0.39366 -0.39041 -0.37850 -0.36411 -0.35733 -0.34971 -0.34434 -0.33799 -0.33046 -0.30870 -0.29416 -0.29104 -0.28690 -0.26331 -0.23699 -0.23131 -0.20080 -0.19656 -0.19454 -0.18834 -0.04111 -0.02465 0.02682 0.02767 0.07601 0.08294 0.08876 0.10277 0.10681 0.11118 0.11754 0.12041 0.12829 0.13290 0.13603 0.14602 0.15778 0.16315 0.17065 0.17651 0.18144 0.18550 0.19170 0.19380 0.20599 0.21574 0.21919 0.22110 0.23399 0.25207 0.26569 0.27055 0.27890 0.28136 0.29006 0.29909 0.30636 0.30997 0.32068 0.32653 0.33438 0.33648 0.35444 0.35517 0.38076 0.38290 0.38424 0.40354 0.40902 0.42810 0.43556 0.44719 0.45474 0.49050 0.49677 0.51436 0.55720 0.56657 0.58927 0.61279 0.61943 0.63056 0.63230 0.64399 0.67026 0.67938 0.68081 0.71120 0.73391 0.73402 0.74850 0.76959 0.79870 0.81503 0.83005 0.83725 0.84302 0.85300 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13236 0.85953 0.94291 0.91824 0.98933 1.26081 1.18534 0.23847 0.49509 0.44917 1.13238 0.85949 0.94793 0.90897 1.12202 1.23568 1.07210 0.39075 0.47672 0.29674 1.15909 0.83123 0.82201 0.70325 0.97899 0.96496 1.18538 0.13859 0.08600 0.45742 1.15909 0.83122 0.82170 0.70180 0.98053 0.96027 1.18932 0.14006 0.07791 0.46124 1.15962 0.83047 0.87443 0.71813 0.90111 1.11869 0.94937 -0.05769 0.32231 0.34066 1.15973 0.83035 0.88348 0.73721 1.07783 0.94267 0.92090 0.22883 0.00475 0.32488 1.15973 0.83035 0.88353 0.73681 1.07306 0.94771 0.92052 0.21848 0.01567 0.32463 1.17427 0.81426 0.73305 0.61487 0.95306 0.77472 0.92669 0.12569 0.07873 0.15628 1.17429 0.81430 0.73383 0.60892 0.93791 0.77740 0.93255 0.12493 0.07246 0.18749 1.17442 0.81429 0.78450 0.22110 0.87328 0.88635 0.77635 0.06494 0.14523 0.19360 1.17442 0.81429 0.78457 0.22066 0.87346 0.88732 0.77750 0.06949 0.13579 0.19390 1.17444 0.81427 0.74675 0.60542 0.75347 0.89929 0.92252 0.05413 0.16852 0.17180 1.17442 0.81425 0.74307 0.61642 0.75388 0.90428 0.92203 0.05625 0.17731 0.18170 1.17453 0.81415 0.78696 0.32158 0.85452 0.93228 0.72296 0.16884 -0.05790 0.21177 1.17419 0.81429 0.72793 0.70350 0.94930 0.86262 0.92709 0.22270 0.15276 0.21693 0.51114 0.25877 0.50579 0.25039 0.50658 0.24770 0.51203 0.27542 0.48374 0.17364 0.48315 0.17534 0.51435 0.28964 0.51318 0.28014 0.51401 0.25203 0.51408 0.28807 0.50491 0.25955 0.50716 0.25382 0.50711 0.25404 0.48822 0.15791 0.48890 0.17048 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 29 30 O O N N N N N C C C C C C C C H H H H H H H H H H H H H H H -0.471259 -0.442791 -0.326916 -0.323143 -0.157108 -0.110635 -0.110493 -0.351620 -0.364071 0.065941 0.068606 -0.310611 -0.343609 0.070317 -0.751304 0.230086 0.243821 0.245715 0.212550 0.342623 0.341513 0.196010 0.206685 0.233954 0.197853 0.235538 0.239012 0.238856 0.353865 0.340615 0.00000 4.43579149e-01 -1.90378132e+00 2.75171197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1275 -4.8389 0.6994 5.0175 -82.8740 -79.0993 -86.9339 0.0005 15.0523 -0.9379 0.0951 3.8697 -3.9648 0.0005 15.0523 -0.9379 84.8056 -5.3831 4.8033 -7.3274 -58.7350 6.0224 -1.1603 -2.5392 4.3917 -24.1997 -3788.3916 -1850.9000 -176.2625 -118.2743 512.0447 -6.3457 76.5308 26.2412 82.5148 -868.7603 -620.7900 -350.2031 6.3101 47.7215 -7.5573 0 -737.1365464 5.491E-9 2.601E-5 0.0706856,2.8770443,-2.94773,0.0003872,11.1910006,-0.6972863 C01 [X(C8H15N5O2)] 0.4435791 -1.9037813 0.2751712 @ -0.000004266 -0.000039742 0.000053394 0.000008413 0.000016719 -0.000058617 0.000012079 -0.000052840 -0.000019688 0.000014047 0.000020669 0.000021400 0.000069939 0.000038580 -0.000008204 0.000014663 0.000049654 -0.000000194 0.000008445 -0.000000795 0.000019432 -0.000007756 0.000015976 0.000046214 0.000005643 -0.000010778 -0.000021746 -0.000139905 0.000012923 0.000006171 -0.000003087 -0.000050726 -0.000012648 0.000023940 0.000030132 -0.000019422 0.000012803 -0.000007717 0.000025850 -0.000006498 -0.000025178 -0.000002125 0.000003627 0.000017670 -0.000011044 -0.000014640 -0.000015754 -0.000012360 0.000021077 -0.000015522 -0.000013176 0.000000233 0.000004102 -0.000000493 0.000000452 0.000004480 0.000012059 0.000043087 0.000013643 0.000015109 -0.000011112 -0.000015794 -0.000009797 0.000002828 0.000001668 -0.000006716 0.000001504 0.000009555 -0.000019046 -0.000001740 -0.000020601 -0.000008536 -0.000004688 0.000012443 -0.000007240 0.000000093 -0.000001045 0.000008749 -0.000008295 0.000002516 0.000007979 0.000005823 0.000001527 0.000006592 -0.000025319 0.000015926 -0.000025604 -0.000021390 -0.000011692 0.000033708 198.1178999999999 AuxInfo=1/0/N:15,8,9,12,13,14,10,11,3,4,7,6,5,1,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)(14,15)/CRV:6.3,7.3,8.3,11.2,12.2,13.2/rA:30OONNN2N2N2CCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s3s5s7;s4s5s6;s1s8;s2s9;s6s7;s14;s8;s8;s9;s9;s3;s4;s12;s12;s13;s13;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000022225 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H15N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.1178999999999 0 1 AuxInfo=1/0/N:15,8,9,12,13,14,10,11,3,4,7,6,5,1,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)(14,15)/CRV:6.3,7.3,8.3,11.2,12.2,13.2/rA:30OONNN2N2N2CCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s3s5s7;s4s5s6;s1s8;s2s9;s6s7;s14;s8;s8;s9;s9;s3;s4;s12;s12;s13;s13;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4621.inp" -scrdir="/scratch/" chk=000022225-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 000022225 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000123 0.000030 0.024656 0.006921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.168576e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 987.1716920266 180 420 180 57 57 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 30 30 30 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 0 0 198.1178999999999 AuxInfo=1/0/N:15,8,9,12,13,14,10,11,3,4,7,6,5,1,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)(14,15)/CRV:6.3,7.3,8.3,11.2,12.2,13.2/rA:30OONNN2N2N2CCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s3s5s7;s4s5s6;s1s8;s2s9;s6s7;s14;s8;s8;s9;s9;s3;s4;s12;s12;s13;s13;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.797006 0.000000 2.810935 7.429633 0.000000 7.288611 2.868909 4.714090 0.000000 4.977485 5.092574 2.361004 2.356808 0.000000 6.864400 4.936594 4.110955 2.334064 2.449761 0.000000 4.878766 6.967411 2.333253 4.108911 2.449709 2.427967 0.000000 2.395807 7.516155 1.462328 5.095843 2.871538 5.115420 3.725514 0.000000 7.354750 2.490445 5.083489 1.461484 2.856540 3.722158 5.103876 5.041937 0.000000 4.149433 6.394502 1.369340 3.568971 1.373161 2.742153 1.384455 2.512734 4.226959 0.000000 6.272368 4.235283 3.569858 1.370130 1.371324 1.383732 2.739250 4.239709 2.507687 2.304701 0.000000 1.476622 8.600131 2.462087 6.276009 4.106182 6.250464 4.676504 1.530510 6.164072 3.637642 5.435749 0.000000 8.633209 1.476485 6.477111 2.453327 4.253086 4.729161 6.391002 6.388205 1.536174 5.602101 3.719425 7.356338 0.000000 6.199979 6.276373 3.556510 3.556457 2.756501 1.367326 1.366937 4.829728 4.823010 2.319119 2.317171 5.857598 5.951797 0.000000 7.232190 7.291580 4.790153 4.790740 4.263766 2.456894 2.456984 6.164504 6.159925 3.703477 3.701686 7.087128 7.161678 1.507411 0.000000 2.630394 7.978785 2.121880 5.637378 3.500542 5.702288 4.297338 1.108775 5.501770 3.162180 4.831204 2.156999 6.909907 5.406137 6.707286 0.000000 3.376665 6.567059 2.084499 4.344615 2.390985 4.816390 3.961593 1.102335 4.087025 2.596309 3.722862 2.182462 5.376212 4.829661 6.274746 1.791521 0.000000 6.478974 3.446548 4.451233 2.093494 2.488985 3.998967 4.890319 4.213791 1.104187 3.815637 2.651821 5.208455 2.187865 4.882945 6.316193 4.754261 3.189181 0.000000 7.575975 2.810312 5.331349 2.130330 3.250265 4.215654 5.484083 5.189027 1.113477 4.568913 3.033531 6.439516 2.181636 5.262760 6.598877 5.427486 4.267827 1.780450 0.000000 2.499041 8.360784 1.022151 5.583637 3.269011 4.643347 2.456199 2.143241 6.062734 2.044947 4.349107 2.705718 7.450508 3.812898 4.803492 2.598669 2.998040 5.458193 6.309432 0.000000 8.225355 2.490123 5.586569 1.023088 3.267338 2.461148 4.645931 6.076662 2.144630 4.352048 2.048145 7.253549 2.610410 3.817820 4.809708 6.609596 5.358706 2.982185 2.706847 6.395329 0.000000 2.140712 8.884014 3.418329 6.798205 4.783339 7.077455 5.680524 2.172476 6.454358 4.538444 6.124238 1.110110 7.567066 6.812329 8.102346 2.474232 2.528499 5.438294 6.652978 3.743975 7.805960 0.000000 2.140354 8.401270 2.727036 6.115857 4.077911 6.056278 4.603755 2.177242 6.072156 3.654748 5.294911 1.109477 7.132497 5.691574 6.880055 3.083689 2.524782 5.092905 6.531970 2.987940 7.052743 1.813139 0.000000 8.647437 2.046892 6.563631 2.719783 4.406863 4.734238 6.383399 6.547333 2.181639 5.671693 3.840272 7.358094 1.101814 5.915900 7.060274 7.217326 5.560981 2.532359 3.100090 7.497517 2.817419 7.618635 6.971555 0.000000 8.917132 2.144120 6.989619 3.415052 4.914765 5.726408 7.205325 6.675295 2.182079 6.276564 4.608235 7.568585 1.109368 6.896163 8.169597 7.123888 5.603527 2.539355 2.500138 7.995075 3.675120 7.617984 7.396588 1.802357 0.000000 7.484098 7.607321 5.219589 5.209223 4.744116 2.970122 2.977340 6.584449 6.576488 4.186562 4.179102 7.326322 7.439811 2.151479 1.106567 7.257182 6.682107 6.673573 7.163373 5.192901 5.191633 8.363458 6.960621 7.174480 8.466480 0.000000 7.044888 8.228521 4.805923 5.630090 4.764110 3.331721 2.585158 6.242452 6.933342 3.943795 4.442615 7.121642 8.048814 2.153204 1.101230 6.678934 6.532101 7.017521 7.279202 4.609110 5.738599 8.169288 7.014255 8.003415 9.016327 1.784381 0.000000 8.188609 7.047165 5.625513 4.812419 4.763869 2.588114 3.329022 6.938154 6.242086 4.442289 3.944974 7.973816 7.141659 2.153157 1.101315 7.420624 6.947735 6.583274 6.615879 5.730047 4.619272 8.947917 7.798137 7.100101 8.187230 1.783494 1.812549 0.000000 0.988939 10.540050 3.686575 8.075402 5.800770 7.638353 5.631968 3.275664 8.122502 4.976058 7.072524 2.040794 9.329435 6.943737 7.908075 3.561559 4.162542 7.199844 8.405621 3.313886 9.006940 2.464230 2.396224 9.266937 9.586674 8.056786 7.708770 8.907073 0.000000 10.063718 0.991243 7.690820 3.259165 5.387637 5.333437 7.310050 7.716018 2.741554 6.697758 4.597904 8.889691 2.030263 6.654963 7.687445 8.048615 6.773390 3.751376 2.651253 8.632423 2.937989 9.124578 8.807933 2.879447 2.385881 8.121563 8.562232 7.391305 10.853421 0.000000 C8H15N5O2 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 0 0 198.1178999999999 AuxInfo=1/0/N:15,8,9,12,13,14,10,11,3,4,7,6,5,1,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)(14,15)/CRV:6.3,7.3,8.3,11.2,12.2,13.2/rA:30OONNN2N2N2CCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s3s5s7;s4s5s6;s1s8;s2s9;s6s7;s14;s8;s8;s9;s9;s3;s4;s12;s12;s13;s13;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6915177 0.3058153 0.2167186 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= 36945 LenC2= 6424 LenP2D= 20974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.86D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -736.846686561962 -736.952531898680 -0.105845336718 -737.118996717146 -0.166464818466 -737.128009826422 -0.009013109275 -737.135114155849 -0.007104329427 -737.136645623151 -0.001531467302 -737.136699101287 -0.000053478136 -737.136703229815 -0.000004128529 -737.136558708863 0.000144520953 -737.136558174290 0.000000534573 -737.136559041798 -0.000000867508 -737.136559097190 -0.000000055393 -737.136559116082 -0.000000018891 -737.136559116592 -0.000000000511 -737.136559116695 -0.000000000103 -737.136559116687 0.000000000008 -737.136559117 16 7.338145699737e+02 -3.696903113942e+03 1.238780292825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663850. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.54D-15 1.08D-09 XBig12= 3.18D+02 1.10D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.54D-15 1.08D-09 XBig12= 1.28D+02 2.43D+00. 90 vectors produced by pass 2 Test12= 7.54D-15 1.08D-09 XBig12= 3.39D-01 7.32D-02. 90 vectors produced by pass 3 Test12= 7.54D-15 1.08D-09 XBig12= 1.80D-04 1.49D-03. 55 vectors produced by pass 4 Test12= 7.54D-15 1.08D-09 XBig12= 1.89D-08 1.26D-05. 6 vectors produced by pass 5 Test12= 7.54D-15 1.08D-09 XBig12= 1.46D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 7.54D-15 1.08D-09 XBig12= 3.31D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 423 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.822 -0.760 153.924 1.122 5.449 83.357 314.332 -2.175 250.169 -4.329 13.467 133.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1362.100S 2017-04-25T18:53:41.000+02:00 -18.77281 -18.77071 -14.01663 -14.01498 -13.98452 -13.97703 -13.97700 -9.99550 -9.99535 -9.96352 -9.95678 -9.95575 -9.93887 -9.93312 -9.87720 -0.93919 -0.93655 -0.93121 -0.87455 -0.84480 -0.79731 -0.78006 -0.69116 -0.68503 -0.65511 -0.59492 -0.58651 -0.57164 -0.53401 -0.50511 -0.49374 -0.47023 -0.45909 -0.44129 -0.43092 -0.42447 -0.40641 -0.39366 -0.39041 -0.37850 -0.36411 -0.35733 -0.34971 -0.34435 -0.33799 -0.33046 -0.30870 -0.29416 -0.29104 -0.28690 -0.26331 -0.23699 -0.23132 -0.20080 -0.19656 -0.19455 -0.18834 -0.04112 -0.02465 0.02682 0.02767 0.07601 0.08293 0.08876 0.10276 0.10681 0.11118 0.11754 0.12041 0.12829 0.13289 0.13603 0.14601 0.15775 0.16315 0.17065 0.17651 0.18143 0.18550 0.19170 0.19380 0.20599 0.21573 0.21916 0.22108 0.23392 0.25205 0.26566 0.27054 0.27888 0.28136 0.29006 0.29907 0.30635 0.30995 0.32067 0.32648 0.33435 0.33646 0.35444 0.35515 0.38076 0.38289 0.38422 0.40351 0.40898 0.42807 0.43555 0.44718 0.45472 0.49051 0.49679 0.51432 0.55721 0.56656 0.58929 0.61277 0.61945 0.63056 0.63231 0.64399 0.67026 0.67934 0.68079 0.71120 0.73391 0.73402 0.74850 0.76959 0.79871 0.81505 0.83003 0.83726 0.84302 0.85301 0.87777 0.88106 0.90692 0.91044 0.91214 0.95816 0.97396 0.98586 0.99478 1.00172 1.05454 1.06864 1.08471 1.08727 1.09872 1.13205 1.14840 1.15633 1.16402 1.21662 1.24094 1.28743 1.29694 1.34687 1.40389 1.42142 1.49570 1.51745 1.59678 1.60639 22.42300 22.46186 22.46695 22.48481 22.48932 22.59451 22.60919 22.64627 31.48241 31.49478 31.52822 31.56050 31.58022 41.45416 41.45517 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 29 30 O O N N N N N C C C C C C C C H H H H H H H H H H H H H H H -0.471228 -0.442794 -0.326811 -0.323190 -0.157058 -0.110516 -0.110362 -0.351800 -0.363925 0.065679 0.068558 -0.310667 -0.343641 0.070342 -0.751318 0.230130 0.243862 0.245681 0.212525 0.342618 0.341508 0.196029 0.206703 0.233952 0.197848 0.235530 0.239009 0.238854 0.353864 0.340619 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 O O N N N N N C C C C C C C C -0.117364 -0.102174 0.015807 0.018317 -0.157058 -0.110516 -0.110362 0.122192 0.094281 0.065679 0.068558 0.092065 0.088159 0.070342 -0.037925 0.00000 4.05821661e-01 -1.92874425e+00 1.08373210e-01 1.78822336e+02 -7.59579461e-01 1.53923653e+02 1.12238626e+00 5.44883841e+00 8.33565308e+01 -41.7908 -7.4871 -0.7742 0.0000 0.0003 0.0010 6.4562 22.9928 33.4907 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 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|A|A|A|A|A|A -41.7749 22.9669 33.4616 58.2505 71.9878 89.3237 101.2006 130.0162 177.6285 185.4248 198.4632 208.5242 273.8937 277.7820 302.0365 330.3932 353.6453 426.8921 456.4029 477.2906 530.7786 548.3772 601.0143 642.1612 672.9268 673.9074 683.2567 715.4495 798.1176 836.3094 853.6080 880.2951 893.8821 897.3652 977.7630 980.0244 1013.7068 1030.6568 1046.8397 1051.6262 1069.0254 1083.0093 1136.8208 1148.9443 1174.5494 1189.5692 1202.5690 1213.8357 1229.7025 1264.2202 1312.1180 1322.8188 1330.5047 1353.9943 1363.2482 1377.8525 1389.0029 1400.6986 1416.5429 1453.0325 1456.0991 1461.3324 1462.2738 1470.2970 1476.0510 1486.4444 1508.2446 1537.2037 1592.9625 2929.1142 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