Gaussian 09 GINC-KIMIK2025 CBGUSER 000270748 EM64L-G09RevD.01 16-Mar-2018 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 194.1291999999999 0 1 AuxInfo=1/0/N:12,10,14,15,8,7,11,13,9,6,2,4,5,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1/rA:30O1NNN2N2NC3C3C3CC3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s2s4s5;s7;s1s4s8;s8;s3s5s6;s3;s3;s2;s10;s10;s10;s12;s12;s12;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14838.inp" -scrdir="/scratch/" chk=000270748.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 000270748 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 10 10 10 12 12 12 14 14 14 15 15 15 11 7 9 16 13 14 15 9 11 9 13 13 29 30 8 10 11 12 17 18 19 20 21 22 23 24 25 26 27 28 1.2147 1.4136 1.4279 1.019 1.3784 1.4824 1.4785 1.3268 1.4279 1.3888 1.3388 1.446 1.0159 1.0234 1.3641 1.4924 1.4866 1.489 1.1026 1.1028 1.0972 1.0974 1.1058 1.0976 1.1033 1.1037 1.107 1.0996 1.1163 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 13 13 14 9 9 13 13 29 2 2 8 7 7 11 2 2 4 7 7 7 17 17 18 1 1 4 8 8 8 20 20 21 3 3 5 3 3 3 23 23 24 3 3 3 26 26 27 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 16 16 14 15 15 11 13 29 30 30 8 10 10 11 12 12 4 5 5 17 18 19 18 19 19 4 8 8 20 21 22 21 22 22 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 119.3142 120.4748 119.8883 120.9427 122.679 116.2905 121.9357 131.1178 114.0172 112.4825 109.7565 119.9872 115.9022 124.1065 120.7253 122.5814 116.6931 121.6142 111.2467 126.9332 110.6913 110.6034 114.2556 106.6765 107.0958 107.154 119.1384 124.5592 116.2998 111.8991 110.6632 111.7859 106.9798 108.3122 106.9532 131.9195 115.199 112.3698 111.3754 110.4931 110.977 107.734 109.0727 107.0352 111.2212 111.2228 110.9278 107.9587 108.0772 107.2691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 16 16 7 7 16 16 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 11 11 9 9 13 13 9 9 29 29 30 30 2 2 10 10 2 2 2 8 8 8 7 7 12 12 7 7 7 11 11 11 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 9 11 11 9 9 13 13 13 13 13 13 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 8 10 8 10 4 5 4 5 5 6 5 6 23 24 25 23 24 25 26 27 28 26 27 28 2 5 1 8 2 4 3 6 3 5 3 5 11 12 11 12 17 18 19 17 18 19 1 4 1 4 20 21 22 20 21 22 3.5475 -177.1525 177.0179 -3.6821 -3.7993 171.3282 -177.3086 -2.1811 -175.6856 -4.6611 7.8488 178.8734 -74.0832 166.2152 47.6442 102.5989 -17.1028 -135.6738 -175.402 64.2259 -55.079 7.979 -112.3931 128.302 1.1637 -173.1525 -177.8887 1.5527 156.3247 -28.8672 -18.015 170.7657 61.1912 -126.0203 -173.0122 -0.2237 -0.8227 179.3505 179.9378 0.111 -120.9888 120.9959 -0.0013 58.279 -59.7363 179.2664 177.6861 -1.7214 -2.4772 178.1152 -59.7909 -178.9992 61.9003 120.3757 1.1675 -117.933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 180 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= 6600 LenP2D= 21878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.34D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00352 0.00830 0.00870 0.00913 0.01028 0.01167 0.01176 0.01399 0.01431 0.01475 0.01512 0.01799 0.01879 0.02087 0.02136 0.04295 0.04671 0.05892 0.07001 0.07101 0.07147 0.07338 0.07486 0.07559 0.07593 0.07946 0.14599 0.15762 0.15873 0.15953 0.15990 0.15998 0.16000 0.16003 0.16004 0.16014 0.16034 0.16049 0.16160 0.16373 0.16461 0.21870 0.23362 0.24061 0.24636 0.24845 0.24991 0.25009 0.25025 0.25288 0.25696 0.29710 0.31953 0.32784 0.32964 0.33036 0.33160 0.33238 0.33330 0.33359 0.33382 0.33401 0.33660 0.33739 0.33920 0.33962 0.33999 0.34413 0.36141 0.36971 0.39415 0.40714 0.42557 0.43543 0.44487 0.44728 0.46834 0.49371 0.50978 0.52596 0.57840 0.75873 1.00451 RFO step: Lambda=-1.53879368D-06. 1 2 3 0.00210182 0.00000639 0.00000000 0.00001312 0.00001296 0.00001296 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 2.40913 2.64057 2.65101 1.93061 2.60869 2.78562 2.78412 2.52700 2.69092 2.61396 2.53419 2.62708 1.92274 1.92219 2.61533 2.85776 2.81558 2.85707 2.08865 2.08856 2.08747 2.09300 2.08364 2.09363 2.08259 2.08695 2.09679 2.08823 2.08818 2.08396 2.12198 2.12323 2.03669 2.13249 2.12172 2.02533 2.10027 2.17685 2.13496 2.02229 2.08171 2.07687 2.04003 2.16628 2.08378 2.13561 2.06378 2.12388 1.95481 2.20252 1.93612 1.93431 1.95460 1.86626 1.88419 1.88505 2.09878 2.12552 2.05887 1.96032 1.88784 1.95665 1.89434 1.87320 1.88954 2.22858 2.02892 2.02472 1.92514 1.89980 1.96086 1.87993 1.90974 1.88620 1.89767 1.93124 1.91661 1.93627 1.89454 1.88719 0.01972 -3.11993 3.10511 -0.03454 -0.02274 3.05527 -3.11078 -0.03277 2.78197 -0.40908 -0.26437 2.82776 -0.34988 -2.40893 1.78590 2.70140 0.64235 -1.44600 -2.57821 1.57432 -0.50768 0.65309 -1.47756 2.72362 -0.00523 -3.07376 -3.10283 0.03319 2.97558 -0.23306 -0.63836 2.55259 -0.42517 2.67288 3.03431 -0.15083 0.00924 -3.13958 -3.13444 -0.00008 -2.10940 2.10340 -0.00293 1.03424 -1.03615 3.14072 3.10067 -0.03526 -0.03399 3.11327 -0.99856 -3.08880 1.11235 2.13588 0.04564 -2.03640 -0.00005 0.00004 -0.00005 0.00000 -0.00036 0.00021 0.00009 -0.00003 -0.00020 0.00006 -0.00002 0.00000 -0.00001 0.00004 -0.00006 -0.00003 -0.00003 -0.00008 -0.00003 -0.00003 -0.00002 -0.00003 0.00000 -0.00004 0.00006 -0.00011 0.00001 -0.00004 0.00003 -0.00003 -0.00007 0.00001 0.00006 -0.00033 -0.00003 0.00035 -0.00001 -0.00046 0.00001 -0.00006 0.00005 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00004 0.00005 0.00000 -0.00005 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00003 -0.00006 0.00002 -0.00008 -0.00003 0.00002 -0.00001 0.00000 0.00011 0.00005 -0.00001 0.00004 0.00002 -0.00006 -0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00000 0.00007 -0.00005 -0.00001 0.00007 -0.00006 0.00001 -0.00005 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00023 0.00010 -0.00004 0.00000 -0.00039 0.00030 0.00000 0.00004 -0.00013 -0.00010 0.00033 0.00045 0.00028 0.00027 -0.00011 -0.00010 0.00002 -0.00015 -0.00004 -0.00002 -0.00003 -0.00005 0.00003 -0.00007 -0.00012 -0.00019 0.00032 -0.00012 0.00010 -0.00010 -0.00014 -0.00009 0.00024 -0.00096 -0.00032 0.00119 0.00008 -0.00111 0.00005 -0.00049 -0.00042 0.00008 -0.00012 0.00004 0.00002 0.00011 -0.00014 0.00003 -0.00004 0.00004 -0.00005 0.00000 0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00009 -0.00007 -0.00006 0.00009 -0.00005 -0.00006 0.00002 0.00006 -0.00001 -0.00010 0.00000 -0.00075 0.00027 0.00073 -0.00021 -0.00040 0.00035 0.00006 -0.00023 0.00003 0.00004 -0.00016 0.00027 -0.00039 -0.00035 -0.00019 -0.00014 0.00022 0.00074 0.00004 0.00055 0.00232 -0.00015 0.00151 -0.00097 -0.00001 0.00052 -0.00055 0.00082 0.00135 0.00027 -0.00284 -0.00278 -0.00298 -0.00364 -0.00358 -0.00379 0.00018 -0.00041 0.00002 -0.00039 0.00303 0.00356 -0.00418 -0.00172 -0.00299 -0.00515 -0.00001 -0.00217 0.00017 -0.00003 0.00012 -0.00008 0.00006 0.00004 0.00003 0.00010 0.00009 0.00008 -0.00020 0.00021 -0.00001 0.00040 0.00012 0.00018 0.00007 -0.00007 -0.00002 -0.00012 0.00018 0.00005 -0.00012 0.00000 -0.00031 0.00030 0.00008 -0.00004 -0.00039 0.00040 -0.00003 -0.00036 -0.00022 -0.00012 -0.00003 0.00004 -0.00006 -0.00004 -0.00003 -0.00005 -0.00002 -0.00002 -0.00003 -0.00004 0.00027 -0.00012 -0.00031 -0.00001 -0.00002 0.00006 -0.00003 -0.00003 0.00008 -0.00050 0.00019 0.00020 -0.00008 -0.00076 -0.00003 -0.00017 0.00048 -0.00006 0.00003 0.00002 -0.00006 0.00007 0.00000 0.00008 0.00006 -0.00013 -0.00016 0.00000 -0.00004 0.00012 0.00004 0.00006 0.00000 -0.00018 0.00018 -0.00005 -0.00008 -0.00013 0.00016 -0.00004 0.00016 0.00029 -0.00004 -0.00023 -0.00015 -0.00042 -0.00058 0.00000 0.00014 0.00105 0.00026 -0.00011 0.00012 0.00023 -0.00013 -0.00036 -0.00030 -0.00066 0.00029 -0.00007 0.00031 0.00047 -0.00025 -0.00009 -0.00143 -0.00084 0.00002 0.00060 0.00090 0.00123 0.00056 -0.00047 -0.00014 -0.00080 0.00081 0.00043 0.00087 0.00220 0.00182 0.00227 0.00015 -0.00004 0.00008 -0.00058 -0.00041 -0.00022 0.00004 -0.00055 0.00120 0.00173 0.00012 0.00065 -0.00015 -0.00017 0.00024 0.00022 0.00103 0.00098 0.00093 0.00064 0.00060 0.00055 -0.00009 0.00058 -0.00008 0.00059 0.00054 0.00043 0.00037 0.00053 0.00042 0.00035 -0.00004 0.00016 -0.00017 0.00000 -0.00070 0.00060 0.00008 0.00000 -0.00053 0.00030 0.00031 0.00009 0.00007 0.00015 -0.00014 -0.00006 -0.00004 -0.00019 -0.00007 -0.00008 -0.00005 -0.00007 0.00000 -0.00012 0.00016 -0.00032 0.00001 -0.00012 0.00008 -0.00005 -0.00016 -0.00012 0.00032 -0.00140 -0.00008 0.00144 0.00000 -0.00187 0.00002 -0.00065 0.00007 0.00002 -0.00008 0.00006 -0.00004 0.00018 -0.00014 0.00011 0.00003 -0.00009 -0.00020 0.00000 -0.00001 0.00015 0.00002 0.00005 -0.00002 -0.00009 0.00011 -0.00011 0.00001 -0.00017 0.00010 -0.00001 0.00022 0.00029 -0.00013 -0.00023 -0.00089 -0.00015 0.00014 -0.00021 -0.00026 0.00140 0.00031 -0.00034 0.00015 0.00027 -0.00030 -0.00010 -0.00069 -0.00100 0.00011 -0.00021 0.00053 0.00121 -0.00021 0.00047 0.00094 -0.00093 0.00147 -0.00041 0.00090 0.00176 0.00002 0.00034 0.00120 -0.00054 -0.00205 -0.00237 -0.00214 -0.00141 -0.00174 -0.00150 0.00033 -0.00045 0.00010 -0.00096 0.00262 0.00334 -0.00414 -0.00227 -0.00179 -0.00343 0.00011 -0.00152 0.00001 -0.00020 0.00035 0.00014 0.00108 0.00102 0.00096 0.00075 0.00069 0.00063 -0.00029 0.00079 -0.00009 0.00099 0.00067 0.00061 0.00044 0.00045 0.00040 0.00023 2.40908 2.64072 2.65084 1.93061 2.60799 2.78622 2.78421 2.52699 2.69039 2.61426 2.53450 2.62717 1.92280 1.92234 2.61519 2.85770 2.81554 2.85688 2.08858 2.08848 2.08742 2.09292 2.08364 2.09351 2.08274 2.08663 2.09680 2.08810 2.08827 2.08391 2.12182 2.12311 2.03701 2.13108 2.12165 2.02677 2.10027 2.17497 2.13498 2.02164 2.08178 2.07690 2.03995 2.16634 2.08375 2.13579 2.06363 2.12399 1.95484 2.20243 1.93592 1.93431 1.95459 1.86641 1.88421 1.88511 2.09876 2.12543 2.05897 1.96021 1.88785 1.95647 1.89444 1.87319 1.88975 2.22887 2.02879 2.02449 1.92425 1.89965 1.96100 1.87972 1.90948 1.88760 1.89798 1.93090 1.91676 1.93653 1.89425 1.88709 0.01904 -3.12093 3.10522 -0.03475 -0.02221 3.05648 -3.11100 -0.03231 2.78292 -0.41002 -0.26290 2.82735 -0.34898 -2.40716 1.78593 2.70173 0.64355 -1.44654 -2.58026 1.57195 -0.50982 0.65168 -1.47930 2.72212 -0.00490 -3.07421 -3.10273 0.03222 2.97820 -0.22972 -0.64250 2.55033 -0.42696 2.66945 3.03442 -0.15235 0.00926 -3.13978 -3.13409 0.00006 -2.10832 2.10442 -0.00197 1.03499 -1.03546 3.14134 3.10038 -0.03447 -0.03408 3.11426 -0.99790 -3.08819 1.11279 2.13633 0.04604 -2.03617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000461 0.000077 0.007702 0.002102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.780932e-06 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 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 10 10 10 12 12 12 14 14 14 15 15 15 11 7 9 16 13 14 15 9 11 9 13 13 29 30 8 10 11 12 17 18 19 20 21 22 23 24 25 26 27 28 1.2749 1.3973 1.4029 1.0216 1.3805 1.4741 1.4733 1.3372 1.424 1.3832 1.341 1.3902 1.0175 1.0172 1.384 1.5123 1.4899 1.5119 1.1053 1.1052 1.1046 1.1076 1.1026 1.1079 1.1021 1.1044 1.1096 1.105 1.105 1.1028 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 7 7 9 13 13 14 9 9 13 13 29 2 2 8 7 7 11 2 2 4 7 7 7 17 17 18 1 1 4 8 8 8 20 20 21 3 3 5 3 3 3 23 23 24 3 3 3 26 26 27 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 16 16 14 15 15 11 13 29 30 30 8 10 10 11 12 12 4 5 5 17 18 19 18 19 19 4 8 8 20 21 22 21 22 22 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 121.5806 121.6522 116.6937 122.1825 121.5658 116.043 120.3369 124.7242 122.3241 115.8685 119.273 118.9961 116.885 124.1188 119.3919 122.3612 118.2456 121.6893 112.0024 126.1951 110.9314 110.8278 111.9902 106.929 107.9561 108.0055 120.2515 121.7835 117.9643 112.318 108.1652 112.1078 108.5379 107.3267 108.2624 127.6882 116.2485 116.008 110.3024 108.8504 112.349 107.7122 109.4199 108.0711 108.7282 110.652 109.8135 110.9399 108.5494 108.1279 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 9 16 16 7 7 16 16 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 11 11 9 9 13 13 9 9 29 29 30 30 2 2 10 10 2 2 2 8 8 8 7 7 12 12 7 7 7 11 11 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 9 11 11 9 9 13 13 13 13 13 13 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 8 10 8 10 4 5 4 5 5 6 5 6 23 24 25 23 24 25 26 27 28 26 27 28 2 5 1 8 2 4 3 6 3 5 3 5 11 12 11 12 17 18 19 17 18 19 1 4 1 4 20 21 22 20 21 1.1302 -178.7587 177.9098 -1.979 -1.303 175.0541 -178.2348 -1.8778 159.3953 -23.4386 -15.1474 162.0187 -20.0468 -138.0214 102.3246 154.7787 36.8041 -82.8499 -147.7205 90.2019 -29.0877 37.4194 -84.6582 156.0522 -0.2997 -176.1134 -177.7793 1.9015 170.4881 -13.3533 -36.5753 146.2528 -24.3602 153.1447 173.8531 -8.642 0.5296 -179.8846 -179.5901 -0.0043 -120.86 120.5157 -0.1676 59.2575 -59.3669 179.9498 177.6554 -2.0202 -1.9474 178.377 -57.2136 -176.9751 63.7327 122.3768 2.6152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.1291999999999 AuxInfo=1/0/N:12,10,14,15,8,7,11,13,9,6,2,4,5,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1/rA:30O1NNN2N2NC3C3C3CC3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s2s4s5;s7;s1s4s8;s8;s3s5s6;s3;s3;s2;s10;s10;s10;s12;s12;s12;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.043768 0.000000 5.259439 4.449894 0.000000 2.281106 2.405333 3.364110 0.000000 4.708008 2.324832 2.481607 2.429724 0.000000 6.665078 4.568515 2.384975 4.448328 2.314456 0.000000 3.601597 1.413636 5.566888 2.818495 3.637424 5.928856 0.000000 2.394562 2.405580 5.684672 2.475860 4.167087 6.462721 1.364120 0.000000 3.490853 1.427908 3.189598 1.326817 1.388770 3.673911 2.452313 2.796265 0.000000 4.913321 2.463532 6.863398 4.306247 4.774803 6.958571 1.492440 2.524155 3.786147 0.000000 1.214668 2.830755 4.720082 1.427918 3.725411 5.853092 2.478490 1.486579 2.409096 3.883681 0.000000 2.864014 3.794347 7.083657 3.819207 5.654509 7.945962 2.503133 1.489038 4.282953 3.002884 2.532957 0.000000 5.307589 3.607278 1.378439 3.109926 1.338811 1.445954 4.879176 5.246159 2.483241 6.069187 4.526659 6.718660 0.000000 6.556153 5.888097 1.482378 4.794659 3.787689 2.758526 7.042408 7.156163 4.651205 8.315462 6.131870 8.538944 2.489751 0.000000 4.276007 4.406683 1.478532 2.840447 3.084975 3.783353 5.230670 5.059348 3.146409 6.609474 3.947893 6.319536 2.507387 2.514965 0.000000 5.061339 1.018952 4.761945 3.312769 2.473645 4.435042 2.120773 3.326133 2.127731 2.624699 3.848427 4.618477 3.746972 6.108943 4.967056 0.000000 5.159184 3.206185 7.392898 4.845226 5.510536 7.712827 2.146185 2.849726 4.455950 1.102644 4.252814 2.971310 6.740660 8.842490 6.978057 3.414888 0.000000 5.179746 3.205401 7.600415 4.827588 5.429651 7.592598 2.145176 2.857315 4.430272 1.102766 4.256333 2.987597 6.750582 9.057506 7.362690 3.385178 1.769124 0.000000 5.778297 2.575045 6.927986 4.803865 4.714423 6.715275 2.185573 3.445272 4.001143 1.097232 4.663043 4.089063 6.008245 8.321870 6.874740 2.290793 1.769482 1.770243 0.000000 3.616995 4.176215 7.570956 4.489571 6.184085 8.490302 2.848220 2.154146 4.830062 2.995327 3.279215 1.097369 7.250354 9.024515 6.748452 4.902680 2.560976 3.126363 4.053326 0.000000 2.387746 4.549985 7.249205 3.984936 6.124268 8.347668 3.406136 2.145215 4.745332 4.089998 2.563986 1.105755 7.052612 8.651053 6.336167 5.462149 4.036595 4.060565 5.165642 1.770773 0.000000 3.612762 4.188894 7.772180 4.460347 6.118432 8.388074 2.859819 2.152964 4.808990 3.022801 3.262857 1.097642 7.262826 9.233355 7.138630 4.902345 3.140356 2.604558 4.085149 1.779310 1.770687 0.000000 6.801805 6.400692 2.146392 5.127854 4.209357 2.968599 7.532915 7.574937 5.090584 8.848553 6.463245 8.939958 2.917571 1.103323 3.139339 6.652731 9.456272 9.495636 8.887646 9.531401 8.991474 9.565515 0.000000 6.751343 6.503953 2.135682 5.240408 4.596072 3.824882 7.559276 7.556435 5.266837 8.858002 6.464475 8.865477 3.388866 1.103687 2.564201 6.801571 9.278076 9.644712 8.930181 9.286177 8.890312 9.648529 1.782493 0.000000 7.399119 6.170356 2.144260 5.475105 4.028693 2.541200 7.429751 7.724525 5.085622 8.586478 6.848112 9.153379 2.741238 1.107008 3.347372 6.213586 9.123617 9.370692 8.453321 9.584144 9.371837 9.822415 1.800280 1.777488 0.000000 4.917241 5.457407 2.138274 3.827717 4.146667 4.518390 6.218078 5.955291 4.232783 7.586035 4.787717 7.118084 3.411244 2.556479 1.099618 6.013057 7.871391 8.360865 7.873407 7.492171 7.028766 7.996023 3.181603 2.130315 3.438161 0.000000 3.415717 4.317881 2.151057 2.260359 3.212490 4.205140 4.959534 4.562498 2.980002 6.421263 3.261717 5.746705 2.877417 3.217199 1.116277 5.034062 6.836707 7.046204 6.824106 6.307790 5.642160 6.521218 3.530562 3.351041 4.161689 1.792254 0.000000 4.086493 3.846374 2.138240 2.670080 3.016175 4.150451 4.595139 4.506396 2.827516 5.890723 3.613494 5.746691 2.808911 3.305816 1.104340 4.405084 6.144792 6.733590 6.150839 6.031231 5.862487 6.627093 4.088425 3.335410 3.916125 1.783914 1.788170 0.000000 7.027114 5.351157 2.699220 4.920600 3.058940 1.015903 6.658610 7.075829 4.337736 7.750320 6.331072 8.535936 2.078124 2.694434 4.122029 5.293994 8.541470 8.311987 7.560793 9.160458 8.852828 8.950301 2.520393 3.795375 2.564835 4.741531 4.428385 4.705876 0.000000 6.948272 4.357478 3.266136 4.695222 2.364975 1.023358 5.734187 6.432367 3.728049 6.606285 6.026096 7.903955 2.066336 3.778453 4.560301 4.043153 7.433340 7.180520 6.248714 8.447621 8.412940 8.236597 3.960023 4.834807 3.497469 5.392987 4.898300 4.782945 1.667981 0.000000 1.1859461 0.3307622 0.2719273 -13.95774 -10.02128 -9.99776 -9.96203 -9.95129 -9.94193 -9.91566 -9.90623 -9.89196 -9.87143 -0.93711 -0.91728 -0.89396 -0.83277 -0.80995 -0.78006 -0.72909 -0.66713 -0.66189 -0.64922 -0.61431 -0.57848 -0.54351 -0.51769 -0.49836 -0.47559 -0.47158 -0.46170 -0.44166 -0.42131 -0.40677 -0.40218 -0.37920 -0.37671 -0.36869 -0.36204 -0.36120 -0.35327 -0.34419 -0.33712 -0.32961 -0.32210 -0.30849 -0.30666 -0.25707 -0.23344 -0.21557 -0.19236 -0.18678 -0.17811 -0.16857 -0.04686 -0.03007 0.01543 0.04772 0.06055 0.06740 0.08926 0.09419 0.10252 0.10582 0.11104 0.11810 0.12457 0.12669 0.14638 0.14791 0.14971 0.15285 0.17407 0.17505 0.18660 0.19536 0.20164 0.20671 0.21267 0.21926 0.22453 0.23788 0.24187 0.24552 0.25077 0.27408 0.27919 0.28613 0.29211 0.30101 0.30529 0.31432 0.32007 0.33081 0.33933 0.34504 0.35264 0.36393 0.37357 0.38898 0.40508 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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 N 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 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 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1.512260 2.559337 3.794691 0.000000 1.274854 2.793619 4.446365 1.423971 3.708093 5.567648 2.481797 1.489940 2.395706 3.909614 0.000000 2.887903 3.806119 6.888884 3.867783 5.683321 7.804264 2.537950 1.511899 4.313483 3.041573 2.576410 0.000000 5.190129 3.588565 1.380460 2.947837 1.341035 1.390189 4.830028 5.156320 2.413512 6.068425 4.366317 6.646284 0.000000 5.800575 5.735316 1.474084 4.206668 3.751556 2.826203 6.760686 6.679953 4.384406 8.152662 5.479249 8.022458 2.499252 0.000000 4.473377 4.226846 1.473295 2.924303 2.993390 3.709651 5.073967 5.000339 3.087311 6.408931 3.996429 6.294274 2.491102 2.500106 0.000000 5.086970 1.021634 4.682001 3.283203 2.408831 4.544542 2.120028 3.332893 2.073496 2.661049 3.812948 4.650197 3.737998 6.087358 4.696916 0.000000 5.222246 3.222629 7.287341 4.885846 5.497161 7.796808 2.168594 2.893072 4.461617 1.105268 4.288407 3.021765 6.741078 8.692579 6.722084 3.445443 0.000000 5.239469 3.219423 7.493182 4.874446 5.450677 7.611705 2.167254 2.892099 4.448257 1.105217 4.290904 3.021889 6.738282 8.819584 7.232144 3.425938 1.776099 0.000000 5.821509 2.567386 6.837081 4.806436 4.670202 6.828038 2.181330 3.465662 3.970094 1.104642 4.660745 4.129471 6.001525 8.257965 6.595426 2.301484 1.787356 1.787876 0.000000 3.672111 4.192803 7.413800 4.554483 6.208129 8.425434 2.874995 2.187312 4.865529 3.004896 3.342122 1.107566 7.213461 8.618610 6.662623 4.933297 2.583240 3.120387 4.075038 0.000000 2.362337 4.526010 6.980973 3.993570 6.118728 8.100817 3.413467 2.130969 4.741012 4.116821 2.574984 1.102616 6.915828 7.975153 6.332306 5.456979 4.075044 4.099016 5.189466 1.794155 0.000000 3.630490 4.214697 7.588588 4.512342 6.165485 8.241595 2.912917 2.184967 4.848842 3.087368 3.305125 1.107901 7.195759 8.708257 7.148466 4.957018 3.220624 2.665791 4.155057 1.784668 1.791320 0.000000 6.092502 5.964069 2.124804 4.467319 3.886086 2.508070 7.015821 6.956451 4.611215 8.399377 5.761527 8.307818 2.623271 1.102057 3.400377 6.280835 9.051240 8.965765 8.482076 9.005461 8.271704 8.880267 0.000000 5.418137 6.112438 2.108200 4.244286 4.396764 3.819780 6.966023 6.667909 4.733937 8.421156 5.337112 7.890392 3.295156 1.104365 2.601596 6.613788 8.890122 9.060451 8.660518 8.496927 7.695388 8.626517 1.781770 0.000000 6.785870 6.483590 2.155910 5.157737 4.424979 3.248771 7.575024 7.582857 5.201383 8.910371 6.438813 8.942822 3.139039 1.109573 2.988848 6.728801 9.409245 9.644966 8.933804 9.466747 8.924475 9.666069 1.805221 1.791922 0.000000 5.275795 5.274275 2.106463 3.979784 4.000175 4.354987 6.090167 5.976365 4.184032 7.386104 4.952116 7.193416 3.326616 2.602837 1.105043 5.697745 7.613994 8.247423 7.559562 7.491142 7.160346 8.102615 3.670636 2.553982 2.736610 0.000000 3.470396 4.124087 2.130737 2.349901 3.315331 4.305412 4.718079 4.363075 2.972474 6.137017 3.193682 5.542809 3.024380 2.978162 1.105020 4.803017 6.417036 6.875881 6.503388 5.972695 5.443494 6.424616 3.751427 2.738909 3.690514 1.820713 0.000000 4.664821 3.633996 2.118527 2.973056 2.719275 3.907694 4.515659 4.667136 2.772357 5.712727 3.964122 5.985813 2.632602 3.400516 1.102782 3.989768 5.965273 6.627702 5.807341 6.221637 6.188737 6.844891 4.227655 3.669925 3.777098 1.792369 1.787596 0.000000 7.123306 5.529896 2.609312 4.980616 3.225323 1.017469 6.836413 7.226228 4.471427 7.974804 6.401446 8.713548 2.116725 2.641358 4.004917 5.461060 8.708389 8.598793 7.757553 9.314260 8.963053 9.195823 2.294871 3.722316 2.747156 4.414830 4.722824 4.308805 0.000000 6.705950 4.502890 3.255711 4.469927 2.444456 1.017181 5.810499 6.374028 3.698722 6.807280 5.805160 7.851201 2.049688 3.814959 4.522437 4.309004 7.668976 7.311713 6.517621 8.492151 8.244235 8.166420 3.388450 4.770029 4.256578 5.258971 5.046632 4.574903 1.755569 0.000000 1.1400053 0.3475424 0.2887146 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= 176 176 176 176 176 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 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= 6632 LenP2D= 22058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.41D-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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -699.652341405534 -698.973118405835 0.679222999699 -699.665743695163 -0.692625289328 -700.004159718778 -0.338416023614 -699.999559157028 0.004600561750 -700.024398082386 -0.024838925358 -700.031338191262 -0.006940108876 -700.031467805965 -0.000129614704 -700.031507079032 -0.000039273067 -700.031515442778 -0.000008363746 -700.031672777788 -0.000157335010 -700.031671071200 0.000001706588 -700.031673443306 -0.000002372107 -700.031673460492 -0.000000017186 -700.031673502209 -0.000000041717 -700.031673510552 -0.000000008343 -700.031673510758 -0.000000000206 -700.031673510770 -0.000000000012 -700.031673510792 -0.000000000022 -700.031673511 19 6.970018946426e+02 -3.637114955099e+03 1.238023741055e+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. -1.56109176e+00 -1.93913354e+00 -4.50030269e-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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023593913 0.071442264 0.028598173 0.005682584 0.020615906 0.004309578 -0.003950417 0.004617231 0.004184206 -0.004262830 0.000535476 -0.006662884 0.002356800 0.004387165 0.010152046 0.007694860 0.010555580 0.004422060 -0.022622567 -0.015672045 -0.002752900 -0.002278170 0.016367191 0.005197051 0.000539274 -0.017480900 -0.005139634 0.011450452 -0.004314258 -0.001851241 -0.025461390 -0.069282240 -0.025616977 0.009946392 0.007326816 0.002084866 -0.001969166 -0.017570451 -0.012128045 -0.002710950 -0.006187581 -0.001166494 0.011034062 0.009404213 -0.002046877 -0.003840981 0.000114254 0.000122248 0.002036305 -0.000331518 0.001141488 0.001867630 0.000581270 -0.001238183 -0.004872759 -0.002499636 -0.000698132 0.005011482 -0.004609101 0.002429614 -0.003804788 -0.001608660 -0.000458834 0.004845952 -0.001417179 -0.005143935 -0.002834436 0.002086005 -0.001373838 0.003965893 0.000379208 -0.001962815 0.001938425 0.001084087 -0.003388816 -0.005927497 -0.003036117 0.000171140 -0.001405694 -0.009396507 0.003016897 -0.000700201 0.000777318 -0.001009651 -0.012648735 0.004806308 0.003594846 0.007326556 -0.001674099 0.003215045 0.071442264 0.013564490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -700.052182368620 -700.052387641871 -0.000205273251 -700.052380714415 0.000006927456 -700.052389008743 -0.000008294328 -700.052380131173 0.000008877570 -700.052379288145 0.000000843028 -700.052380518136 -0.000001229991 -700.052380536305 -0.000000018169 -700.052380585386 -0.000000049081 -700.052380586271 -0.000000000885 -700.052380586326 -0.000000000055 -700.052380586366 -0.000000000041 -700.052380586354 0.000000000012 -700.052380586 13 6.967670370883e+02 -3.650052513183e+03 1.244678237266e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.689585 -14.041797 -14.038756 -14.025903 -13.975470 -13.960122 -10.020878 -9.994282 -9.958658 -9.952582 -9.941188 -9.920079 -9.908370 -9.894810 -9.871627 -0.927304 -0.907573 -0.885819 -0.835015 -0.814873 -0.779158 -0.723906 -0.665135 -0.660097 -0.649132 -0.613104 -0.575127 -0.544042 -0.528927 -0.508256 -0.482779 -0.468482 -0.462582 -0.446214 -0.424188 -0.408666 -0.402783 -0.375240 -0.370974 -0.369051 -0.363238 -0.361122 -0.348981 -0.342370 -0.336816 -0.329890 -0.323920 -0.298833 -0.297768 -0.262290 -0.227889 -0.208128 -0.191573 -0.188451 -0.172957 -0.159328 -0.043667 -0.031649 0.018427 0.045051 0.061923 0.071971 0.088086 0.093116 0.098202 0.103091 0.110105 0.120081 0.126791 0.133698 0.141491 0.145596 0.150408 0.153034 0.161393 0.174575 0.180532 0.197661 0.207865 0.209749 0.218652 0.220269 0.231163 0.232091 0.242614 0.250579 0.255408 0.262622 0.275908 0.282394 0.288774 0.302702 0.304207 0.305895 0.319420 0.330187 0.338521 0.350251 0.360799 0.362013 0.366024 0.385148 0.398810 0.401661 0.413894 0.419633 0.434350 0.439127 0.456550 0.473915 0.481155 0.489698 0.502984 0.514242 0.520623 0.539741 0.567136 0.580021 0.584885 0.598091 0.622766 0.649023 0.666115 0.701647 0.712820 0.737330 0.751686 0.778426 0.797781 0.823227 0.825738 0.847586 0.853883 0.858458 0.872139 0.882374 0.905062 0.918350 0.923148 0.931112 0.959465 0.982944 0.997599 1.011489 1.046131 1.055977 1.075079 1.085712 1.105365 1.114171 1.119816 1.142983 1.146183 1.185295 1.194318 1.218107 1.241368 1.251554 1.313903 1.347218 1.405435 1.425418 1.467754 1.537144 1.740037 22.354150 22.434431 22.470404 22.523461 22.563713 22.576294 22.617238 22.651006 22.738096 31.432338 31.481948 31.496989 31.578574 31.582159 41.610579 29.117774 22.047250 22.043938 22.046187 22.045662 22.045001 15.960587 15.957972 15.957047 15.956412 15.957733 15.957208 15.955705 15.954711 15.956090 1.859953 1.977016 2.420734 1.962235 1.984214 2.111590 1.654634 1.504665 1.486128 1.632942 1.563005 1.654338 1.796444 1.658516 1.387793 1.521719 1.541771 1.408315 1.591818 1.159703 1.456335 1.021493 1.354696 1.224069 1.141025 1.142092 1.156986 1.036066 1.161301 1.500900 1.366888 1.518722 1.903285 1.526694 1.457525 1.827759 1.784326 2.010061 1.830832 1.799698 2.325956 1.890705 1.884323 2.043455 1.310138 1.279194 1.475209 1.163721 1.301460 1.519004 1.517328 1.484751 1.374630 1.152879 1.274452 1.148260 1.093577 1.351115 1.036928 1.244821 1.515979 1.311328 1.233558 1.489375 1.730213 1.582469 1.000937 1.570586 1.472567 1.271287 1.687260 1.455573 1.644178 1.688426 1.643521 2.033857 2.055285 1.658971 1.683639 1.627049 1.973754 1.859378 1.761969 1.891554 1.380536 1.993694 2.237359 1.564300 2.236869 2.208122 2.536888 1.649567 2.012046 2.084230 2.099953 3.116516 2.476387 2.528788 2.080643 2.460145 2.195625 3.256289 3.102816 2.101090 2.325686 2.274846 2.222539 2.274124 2.200112 2.277148 2.192243 2.597437 2.588538 2.480851 2.893628 2.745217 2.792908 2.774173 2.398754 2.761426 3.082167 2.980633 2.780100 2.974066 2.871084 2.716583 2.653161 2.826343 2.546602 2.663468 2.592791 2.839748 2.628922 2.692308 2.731249 2.786510 2.706469 2.596974 2.756387 2.643068 2.771503 2.654006 2.830207 3.381374 2.717797 3.608899 3.970797 4.071678 4.100715 5.204762 57.404788 57.401342 57.398300 57.391192 57.397824 57.401221 57.385355 57.399786 57.391666 80.072092 80.073814 80.073305 80.071115 80.071829 105.843828 6.967670370883D+02 PT2984S 2018-03-16T15:50:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N N N N C C C C C C C C C H H H H H H H H H H H H H H H -0.214610 -0.442237 -0.082361 -0.069761 -0.157507 -0.620566 0.345270 0.080435 0.008463 -0.783826 -0.045460 -0.821008 0.195531 -0.625715 -0.600318 0.309307 0.248634 0.248750 0.217201 0.214747 0.278807 0.216661 0.230567 0.227224 0.265992 0.202017 0.317916 0.240568 0.295710 0.319570 0.00000 -13.96012 -10.02088 -9.99428 -9.95866 -9.95258 -9.94119 -9.92008 -9.90837 -9.89481 -9.87163 -0.92730 -0.90757 -0.88582 -0.83501 -0.81487 -0.77916 -0.72391 -0.66514 -0.66010 -0.64913 -0.61310 -0.57513 -0.54404 -0.52893 -0.50826 -0.48278 -0.46848 -0.46258 -0.44621 -0.42419 -0.40867 -0.40278 -0.37524 -0.37097 -0.36905 -0.36324 -0.36112 -0.34898 -0.34237 -0.33682 -0.32989 -0.32392 -0.29883 -0.29777 -0.26229 -0.22789 -0.20813 -0.19157 -0.18845 -0.17296 -0.15933 -0.04367 -0.03165 0.01843 0.04505 0.06192 0.07197 0.08809 0.09312 0.09820 0.10309 0.11010 0.12008 0.12679 0.13370 0.14149 0.14560 0.15041 0.15303 0.16139 0.17457 0.18053 0.19766 0.20787 0.20975 0.21865 0.22027 0.23116 0.23209 0.24261 0.25058 0.25541 0.26262 0.27591 0.28239 0.28877 0.30270 0.30421 0.30590 0.31942 0.33019 0.33852 0.35025 0.36080 0.36201 0.36602 0.38515 0.39881 0.40166 0.41389 0.41963 0.43435 0.43913 0.45655 0.47391 0.48115 0.48970 0.50298 0.51424 0.52062 0.53974 0.56714 0.58002 0.58488 0.59809 0.62277 0.64902 0.66611 0.70165 0.71282 0.73733 0.75169 0.77843 0.79778 0.82323 0.82574 0.84759 0.85388 0.85846 0.87214 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13251 0.85921 0.97116 0.85860 1.31227 1.03849 1.02401 0.45209 0.24778 0.37429 1.15914 0.83111 0.82951 0.72808 0.98511 1.00504 1.13547 0.07950 0.22888 0.43635 1.15913 0.83122 0.81996 0.65539 1.01766 1.08621 0.98610 0.15016 0.26177 0.12548 1.15970 0.83036 0.87840 0.73145 1.05053 0.97784 0.92119 0.14623 0.03794 0.30879 1.15946 0.83068 0.85419 0.70196 0.89306 1.06863 1.05204 -0.09930 0.33422 0.37719 1.15909 0.83133 0.82229 0.73682 0.96566 1.17433 1.00799 0.16538 0.51725 0.25647 1.17441 0.81403 0.76101 0.30030 0.81396 0.93141 0.80808 -0.08695 -0.01986 0.17996 1.17433 0.81404 0.74583 0.44150 0.89653 0.88555 0.81740 -0.01542 -0.05874 0.20850 1.17441 0.81431 0.77952 0.26106 0.85515 0.87694 0.80801 0.03508 0.20991 0.19516 1.17418 0.81432 0.72389 0.71285 0.91297 0.89503 0.93002 0.18889 0.18367 0.23170 1.17453 0.81400 0.78652 0.29718 0.87116 0.86283 0.75874 0.19571 0.10058 0.19422 1.17418 0.81432 0.72048 0.73540 0.86979 0.94776 0.91697 0.17003 0.24277 0.21500 1.17445 0.81445 0.78064 0.20433 0.88446 0.80030 0.83279 0.01200 0.13615 0.11019 1.17425 0.81441 0.73364 0.71085 0.84112 0.87915 0.96884 0.12755 0.17003 0.22735 1.17426 0.81435 0.73490 0.71724 0.89336 0.97874 0.81519 0.14027 0.24636 0.11619 0.48947 0.19548 0.50594 0.24557 0.50577 0.24514 0.51080 0.27831 0.50867 0.28259 0.50207 0.21605 0.50814 0.27715 0.50987 0.24086 0.50970 0.23079 0.51086 0.26518 0.51339 0.27284 0.50008 0.18839 0.51119 0.24772 0.49450 0.18508 0.48723 0.17542 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 N N N N N C C C C C C C C C H H H H H H H H H H H H H H H -0.270427 -0.418198 -0.093059 -0.042427 -0.172146 -0.636603 0.323658 0.090498 -0.009536 -0.767510 -0.055474 -0.806694 0.250251 -0.647188 -0.630857 0.315044 0.248496 0.249086 0.210888 0.208738 0.281876 0.214710 0.249269 0.259510 0.223957 0.213764 0.311521 0.241089 0.320415 0.337347 0.00000 -1.82067832e+00 -2.41954969e+00 -2.30724749e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6277 -6.1499 -0.5864 7.7188 -58.0575 -95.3415 -84.3733 -9.7832 -6.3785 0.9273 21.1999 -16.0840 -5.1159 -9.7832 -6.3785 0.9273 -89.2548 27.5451 -68.5685 -5.0060 -5.7559 -28.3657 -16.1849 16.3097 -40.7121 -13.8967 -3100.3367 -914.2618 -548.5056 27.7580 213.6761 -62.0456 -140.8309 217.9734 -133.6034 -748.5683 -658.3129 -241.8060 -5.7152 65.0619 3.5863 0 -700.0523806 4.059E-9 1.028E-4 15.7616078,-11.9580807,-3.8035271,-7.2735376,-4.7422889,0.6894379 C01 [X(C9H15N5O1)] -1.8206783 -2.4195497 -0.2307247 @ -0.000008923 -0.000062108 0.000022592 -0.000135270 -0.000048064 -0.000016094 0.000222464 -0.000264162 -0.000087530 0.000131628 0.000044761 0.000081900 -0.000101964 -0.000382527 -0.000030906 -0.000126233 -0.000017263 0.000067520 0.000075955 0.000090534 0.000033627 0.000057281 -0.000045913 -0.000000830 0.000107627 0.000214712 0.000010396 0.000013712 -0.000017475 -0.000017100 -0.000148574 -0.000025181 -0.000118932 -0.000014444 0.000024104 0.000004274 0.000052791 0.000516028 0.000170745 -0.000245180 0.000171174 0.000131350 0.000018913 -0.000051080 0.000031292 0.000024785 -0.000006712 -0.000006094 -0.000036449 0.000009749 -0.000002469 -0.000019158 0.000003142 0.000018795 0.000007814 0.000021389 -0.000001961 -0.000027175 0.000002956 -0.000025739 -0.000008788 -0.000000649 0.000010454 -0.000035950 -0.000014127 0.000032030 0.000008948 -0.000001725 -0.000065332 0.000035791 -0.000061535 -0.000146375 -0.000039483 -0.000062808 -0.000073563 0.000041134 -0.000062888 -0.000010828 0.000058946 -0.000020572 -0.000030646 0.000006422 0.000039370 0.000031307 0.000015191 -0.000002671 0.000019744 0.000068191 0.000009543 -0.000031628 194.1291999999999 AuxInfo=1/0/N:12,10,14,15,8,7,11,13,9,6,2,4,5,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1/rA:30O1NNN2N2NC3C3C3CC3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s2s4s5;s7;s1s4s8;s8;s3s5s6;s3;s3;s2;s10;s10;s10;s12;s12;s12;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000270748 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H15N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.1291999999999 0 1 AuxInfo=1/0/N:12,10,14,15,8,7,11,13,9,6,2,4,5,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1/rA:30O1NNN2N2NC3C3C3CC3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s2s4s5;s7;s1s4s8;s8;s3s5s6;s3;s3;s2;s10;s10;s10;s12;s12;s12;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3282.inp" -scrdir="/scratch/" chk=000270748-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 000270748 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000489 0.000114 0.106874 0.025536 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.347677e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1008.5548930556 180 420 180 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 194.1291999999999 AuxInfo=1/0/N:12,10,14,15,8,7,11,13,9,6,2,4,5,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1/rA:30O1NNN2N2NC3C3C3CC3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s2s4s5;s7;s1s4s8;s8;s3s5s6;s3;s3;s2;s10;s10;s10;s12;s12;s12;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.067962 0.000000 5.012597 4.348739 0.000000 2.341385 2.393133 3.103712 0.000000 4.764106 2.309841 2.442870 2.426149 0.000000 6.371271 4.593072 2.352827 4.161937 2.316456 0.000000 3.648145 1.397328 5.419940 2.837703 3.625118 5.892019 0.000000 2.417871 2.396412 5.481179 2.497473 4.172018 6.314684 1.383974 0.000000 3.549849 1.402854 3.054416 1.337228 1.383247 3.565876 2.444110 2.803022 0.000000 4.972705 2.480035 6.765870 4.344935 4.775662 7.023939 1.512260 2.559337 3.794691 0.000000 1.274854 2.793619 4.446364 1.423972 3.708093 5.567648 2.481797 1.489940 2.395706 3.909614 0.000000 2.887903 3.806118 6.888883 3.867783 5.683320 7.804263 2.537949 1.511898 4.313483 3.041572 2.576410 0.000000 5.190129 3.588565 1.380460 2.947837 1.341035 1.390188 4.830028 5.156320 2.413513 6.068425 4.366317 6.646284 0.000000 5.800574 5.735316 1.474085 4.206667 3.751556 2.826203 6.760685 6.679952 4.384406 8.152662 5.479249 8.022457 2.499251 0.000000 4.473376 4.226847 1.473295 2.924303 2.993391 3.709651 5.073967 5.000339 3.087311 6.408932 3.996429 6.294275 2.491103 2.500106 0.000000 5.086969 1.021634 4.682001 3.283203 2.408832 4.544543 2.120028 3.332893 2.073496 2.661049 3.812947 4.650196 3.737998 6.087358 4.696916 0.000000 5.222246 3.222628 7.287340 4.885846 5.497161 7.796808 2.168594 2.893072 4.461616 1.105268 4.288407 3.021765 6.741078 8.692579 6.722085 3.445442 0.000000 5.239469 3.219423 7.493181 4.874446 5.450677 7.611705 2.167253 2.892099 4.448257 1.105217 4.290904 3.021889 6.738282 8.819584 7.232144 3.425938 1.776099 0.000000 5.821510 2.567386 6.837081 4.806437 4.670203 6.828039 2.181331 3.465663 3.970095 1.104642 4.660746 4.129471 6.001526 8.257965 6.595427 2.301484 1.787356 1.787876 0.000000 3.672111 4.192803 7.413800 4.554483 6.208129 8.425434 2.874996 2.187312 4.865528 3.004897 3.342122 1.107566 7.213462 8.618610 6.662623 4.933296 2.583240 3.120387 4.075038 0.000000 2.362338 4.526009 6.980974 3.993570 6.118729 8.100817 3.413467 2.130970 4.741011 4.116821 2.574984 1.102617 6.915828 7.975152 6.332307 5.456979 4.075044 4.099016 5.189466 1.794155 0.000000 3.630490 4.214697 7.588588 4.512342 6.165485 8.241595 2.912917 2.184967 4.848841 3.087367 3.305125 1.107901 7.195759 8.708257 7.148467 4.957018 3.220624 2.665791 4.155057 1.784667 1.791320 0.000000 6.092501 5.964069 2.124805 4.467319 3.886086 2.508069 7.015821 6.956451 4.611215 8.399377 5.761526 8.307818 2.623271 1.102057 3.400377 6.280835 9.051240 8.965765 8.482077 9.005461 8.271704 8.880267 0.000000 5.418137 6.112438 2.108200 4.244286 4.396764 3.819779 6.966022 6.667908 4.733936 8.421156 5.337111 7.890391 3.295155 1.104364 2.601596 6.613788 8.890121 9.060451 8.660518 8.496927 7.695388 8.626517 1.781769 0.000000 6.785869 6.483590 2.155910 5.157736 4.424979 3.248770 7.575024 7.582857 5.201383 8.910371 6.438813 8.942822 3.139038 1.109573 2.988848 6.728801 9.409245 9.644966 8.933804 9.466747 8.924475 9.666069 1.805221 1.791922 0.000000 5.275795 5.274275 2.106463 3.979784 4.000175 4.354986 6.090167 5.976364 4.184032 7.386104 4.952116 7.193416 3.326616 2.602837 1.105042 5.697745 7.613994 8.247423 7.559563 7.491142 7.160346 8.102615 3.670637 2.553982 2.736610 0.000000 3.470395 4.124087 2.130737 2.349901 3.315331 4.305411 4.718079 4.363075 2.972473 6.137018 3.193682 5.542809 3.024380 2.978161 1.105020 4.803017 6.417036 6.875881 6.503388 5.972695 5.443495 6.424616 3.751427 2.738909 3.690514 1.820713 0.000000 4.664820 3.633997 2.118527 2.973056 2.719275 3.907694 4.515659 4.667136 2.772357 5.712727 3.964122 5.985813 2.632602 3.400515 1.102781 3.989768 5.965273 6.627702 5.807342 6.221638 6.188737 6.844891 4.227654 3.669924 3.777098 1.792369 1.787596 0.000000 7.123306 5.529896 2.609312 4.980616 3.225323 1.017468 6.836412 7.226228 4.471428 7.974804 6.401446 8.713548 2.116725 2.641358 4.004917 5.461060 8.708388 8.598793 7.757554 9.314260 8.963053 9.195823 2.294871 3.722316 2.747156 4.414830 4.722824 4.308805 0.000000 6.705949 4.502891 3.255711 4.469926 2.444455 1.017181 5.810499 6.374029 3.698723 6.807280 5.805160 7.851201 2.049687 3.814959 4.522437 4.309005 7.668975 7.311713 6.517622 8.492152 8.244236 8.166420 3.388450 4.770029 4.256577 5.258971 5.046631 4.574902 1.755568 0.000000 C9H15N5O 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 0 194.1291999999999 AuxInfo=1/0/N:12,10,14,15,8,7,11,13,9,6,2,4,5,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1/rA:30O1NNN2N2NC3C3C3CC3CC3CCHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s2s4s5;s7;s1s4s8;s8;s3s5s6;s3;s3;s2;s10;s10;s10;s12;s12;s12;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1400054 0.3475424 0.2887146 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= 6632 LenP2D= 22058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.41D-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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -699.676617547493 -698.958840793529 0.717776753964 -699.698394614465 -0.739553820936 -700.036126243831 -0.337731629366 -700.042245486604 -0.006119242773 -700.051428200720 -0.009182714115 -700.052272948131 -0.000844747412 -700.052320954782 -0.000048006651 -700.052350438788 -0.000029484006 -700.052367726355 -0.000017287567 -700.052383882368 -0.000016156013 -700.052386624761 -0.000002742393 -700.052373176785 0.000013447976 -700.052373424235 -0.000000247451 -700.052373575979 -0.000000151744 -700.052373671882 -0.000000095903 -700.052373708380 -0.000000036498 -700.052373710046 -0.000000001666 -700.052373710108 -0.000000000062 -700.052373710129 -0.000000000020 -700.052373710101 0.000000000028 -700.052373710 21 6.967671097133e+02 -3.650052684129e+03 1.244678307650e+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= 402653184 MDV= 269844720 LenX= 269844720 LenY= 269811879 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663864. 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= 7.47D-15 1.08D-09 XBig12= 3.80D+02 1.33D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.47D-15 1.08D-09 XBig12= 2.16D+02 2.45D+00. 90 vectors produced by pass 2 Test12= 7.47D-15 1.08D-09 XBig12= 5.96D-01 9.80D-02. 90 vectors produced by pass 3 Test12= 7.47D-15 1.08D-09 XBig12= 2.52D-04 2.01D-03. 58 vectors produced by pass 4 Test12= 7.47D-15 1.08D-09 XBig12= 1.84D-08 1.70D-05. 7 vectors produced by pass 5 Test12= 7.47D-15 1.08D-09 XBig12= 2.38D-12 3.09D-07. 1 vectors produced by pass 6 Test12= 7.47D-15 1.08D-09 XBig12= 5.98D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 426 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.884 4.004 148.368 3.889 0.017 87.618 322.605 19.558 347.068 8.232 -15.374 144.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1438.800S 2018-03-16T15:57:09.000+01:00 -18.68959 -14.04178 -14.03876 -14.02590 -13.97546 -13.96014 -10.02086 -9.99429 -9.95866 -9.95258 -9.94119 -9.92008 -9.90837 -9.89480 -9.87163 -0.92730 -0.90757 -0.88582 -0.83501 -0.81487 -0.77916 -0.72391 -0.66513 -0.66010 -0.64913 -0.61310 -0.57513 -0.54404 -0.52893 -0.50825 -0.48278 -0.46848 -0.46258 -0.44621 -0.42418 -0.40867 -0.40278 -0.37524 -0.37097 -0.36905 -0.36324 -0.36112 -0.34898 -0.34237 -0.33681 -0.32989 -0.32392 -0.29883 -0.29777 -0.26229 -0.22789 -0.20813 -0.19158 -0.18845 -0.17296 -0.15933 -0.04366 -0.03165 0.01843 0.04506 0.06192 0.07198 0.08808 0.09311 0.09820 0.10309 0.11010 0.12007 0.12679 0.13371 0.14150 0.14561 0.15041 0.15303 0.16139 0.17457 0.18054 0.19766 0.20787 0.20974 0.21866 0.22027 0.23114 0.23211 0.24262 0.25059 0.25540 0.26261 0.27591 0.28239 0.28877 0.30270 0.30418 0.30590 0.31940 0.33019 0.33855 0.35024 0.36083 0.36201 0.36606 0.38517 0.39881 0.40167 0.41390 0.41963 0.43440 0.43913 0.45658 0.47391 0.48116 0.48969 0.50303 0.51422 0.52064 0.53975 0.56713 0.58002 0.58490 0.59809 0.62276 0.64909 0.66618 0.70167 0.71284 0.73736 0.75173 0.77842 0.79780 0.82324 0.82578 0.84759 0.85390 0.85845 0.87216 0.88237 0.90507 0.91837 0.92316 0.93111 0.95947 0.98297 0.99760 1.01149 1.04614 1.05598 1.07507 1.08571 1.10538 1.11416 1.11983 1.14296 1.14618 1.18531 1.19434 1.21812 1.24137 1.25159 1.31390 1.34722 1.40544 1.42543 1.46777 1.53706 1.74005 22.35415 22.43444 22.47040 22.52346 22.56371 22.57629 22.61724 22.65101 22.73810 31.43234 31.48195 31.49700 31.57856 31.58216 41.61058 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 N N N N N C C C C C C C C C H H H H H H H H H H H H H H H -0.270491 -0.418126 -0.093169 -0.042353 -0.172166 -0.636614 0.323601 0.090577 -0.009805 -0.767539 -0.055306 -0.806705 0.250419 -0.647138 -0.630885 0.315044 0.248516 0.249095 0.210892 0.208737 0.281870 0.214708 0.249259 0.259500 0.223965 0.213787 0.311512 0.241061 0.320402 0.337350 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 N N N N N C C C C C C C C C -0.270491 -0.103082 -0.093169 -0.042353 -0.172166 0.021138 0.323601 0.090577 -0.009805 -0.059036 -0.055306 -0.101390 0.250419 0.085586 0.135475 0.00000 -1.71521794e+00 -2.37710587e+00 7.93083400e-01 2.10884446e+02 4.00393917e+00 1.48368397e+02 3.88859542e+00 1.74119752e-02 8.76179048e+01 -33.4411 -10.3998 0.0003 0.0008 0.0009 2.4611 11.2945 41.0373 50.7277 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 -33.2079 40.9226 50.5222 65.0720 96.1848 105.3639 113.5257 152.6819 189.8152 192.3071 220.5260 246.5392 260.3758 283.0291 306.3068 326.7479 350.4457 373.6198 412.2098 464.4309 492.1641 518.7482 542.4633 555.9798 563.1360 582.4819 637.9661 652.9689 698.2927 718.9419 735.4689 762.5306 796.5840 903.2907 964.8127 988.2765 1021.0815 1028.1047 1051.1027 1052.5533 1063.5207 1096.8706 1124.4356 1130.0280 1156.3832 1231.9254 1237.7226 1248.8068 1285.2382 1347.9661 1388.6884 1401.0179 1404.4237 1423.3236 1426.7011 1453.7717 1456.9524 1458.5704 1468.7505 1478.8795 1483.0249 1487.3621 1490.7805 1508.2729 1529.6332 1561.5836 1595.3281 1619.4065 1636.7069 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