Gaussian 09 GINC-KIMIK2024 CBGUSER 000219962 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.18799999999987 0 1 AuxInfo=1/0/N:16,17,18,11,12,13,15,10,19,9,14,5,4,6,7,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:30ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s5;s4;s2s6s7;s3;s4;s5;s6;s7;s1s9;s10s14;s11;s12s16;s13;s2s18;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20599.inp" -scrdir="/scratch/" chk=000219962.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 000219962 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 R33 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 19 14 30 8 19 4 5 9 7 10 6 11 8 12 8 13 14 20 15 21 16 22 17 23 18 24 15 25 17 26 27 19 28 29 1.3729 0.9889 1.3738 1.3445 1.415 1.4682 1.4133 1.4583 1.4193 1.4125 1.4151 1.4678 1.4143 1.4193 1.4153 1.3901 1.0876 1.3806 1.0933 1.3867 1.0911 1.3866 1.0945 1.3852 1.092 1.4135 1.0878 1.4067 1.0892 1.0892 1.4142 1.0873 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 14 8 4 4 5 3 3 7 3 3 6 5 5 8 4 4 8 2 2 6 3 3 14 4 4 15 5 5 16 6 6 17 7 7 18 1 1 9 10 10 14 11 11 17 12 12 16 13 13 19 2 2 18 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 30 19 5 9 9 7 10 10 6 11 11 8 12 12 8 13 13 6 7 7 14 20 20 15 21 21 16 22 22 17 23 23 18 24 24 9 15 15 14 25 25 17 26 26 16 27 27 19 28 28 18 29 29 112.2682 118.8586 120.1304 119.3408 120.5287 119.9316 119.3932 120.6753 120.2055 121.1406 118.6539 119.4284 119.7924 120.7792 119.9256 122.5109 117.5635 117.5858 122.0356 120.3785 119.3481 119.8462 120.8057 121.6501 119.0696 119.2802 121.0006 119.2985 119.7009 120.5324 119.0457 120.4219 120.2672 119.5654 120.1674 122.9288 114.7514 122.3198 117.948 122.5027 119.5494 120.0859 120.2531 119.661 119.9348 120.2799 119.7853 118.6091 121.2067 120.1842 122.6659 116.343 120.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 30 30 19 19 8 8 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 7 7 3 3 11 11 3 3 6 6 5 5 12 12 5 5 8 8 4 4 13 13 4 4 8 8 3 3 20 20 4 4 21 21 5 5 22 22 6 6 23 23 7 7 24 24 1 1 9 9 11 11 26 26 13 13 28 28 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 14 14 8 8 19 19 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 9 15 6 7 18 29 7 10 7 10 6 11 6 11 14 20 14 20 8 13 8 13 15 21 15 21 8 12 8 12 16 22 16 22 2 7 2 7 17 23 17 23 2 6 2 6 18 24 18 24 1 15 1 15 14 25 14 25 17 26 17 26 16 27 16 27 19 28 19 28 10 25 10 25 12 27 12 27 2 29 2 29 -0.0025 179.9958 -179.9974 0.0013 0.0015 -179.9995 0.0008 179.9982 -179.999 -0.0016 -0.0071 179.9933 179.9928 -0.0069 0.0002 179.9992 -179.9996 -0.0007 0.0049 -179.9951 -179.9924 0.0076 0.0029 -179.9985 -179.9998 -0.0011 0.0074 -179.9956 -179.993 0.0041 179.9961 -0.0054 -0.0036 179.9949 179.9971 -0.0016 0.0001 -179.9986 -0.0017 179.9989 179.9953 -0.0041 179.9968 -0.0046 -0.0032 179.9954 -179.9977 0.0023 0.0023 -179.9977 179.9982 0.0001 -0.0007 -179.9989 -0.0025 179.9986 179.9988 -0.0001 0.0006 -179.9994 -179.9979 0.0021 -0.0014 -179.9996 179.9981 -0.0001 0.0003 -179.9975 -179.9997 0.0024 -179.9972 0.0017 0.0011 180.0 0.0019 -179.9999 -179.9981 0.0001 -0.0024 179.9987 179.9955 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 180 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= 9316 NPrTT= 48637 LenC2= 8489 LenP2D= 28534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.07D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01439 0.01476 0.01629 0.01675 0.01687 0.01693 0.01706 0.01814 0.01822 0.01996 0.02009 0.02014 0.02022 0.02029 0.02038 0.02050 0.02074 0.02082 0.02083 0.02094 0.02117 0.02124 0.02136 0.02140 0.02188 0.02195 0.02221 0.13449 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16125 0.16308 0.21932 0.22096 0.22267 0.22512 0.23470 0.23780 0.24137 0.24684 0.24793 0.24982 0.25000 0.25085 0.27502 0.33652 0.34079 0.34330 0.34445 0.34606 0.34670 0.34894 0.34909 0.35035 0.35054 0.35128 0.35777 0.38143 0.38793 0.38863 0.39531 0.40426 0.41075 0.42020 0.42706 0.42808 0.43187 0.43687 0.45058 0.46150 0.46522 0.47158 0.47765 0.48919 0.49723 0.49819 0.51666 0.54932 RFO step: Lambda=-1.41313740D-06. 1 2 0.00053132 0.00000021 0.00000013 0.00000001 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 R31 R32 R33 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 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.65170 1.86972 2.60812 2.55347 2.71561 2.78678 2.69392 2.77207 2.70032 2.71031 2.69822 2.77603 2.69199 2.71516 2.69707 2.65231 2.07025 2.63845 2.06633 2.65075 2.06693 2.64761 2.06542 2.64914 2.06647 2.68232 2.06631 2.68591 2.07051 2.06982 2.68518 2.06797 2.07177 1.93862 2.06834 2.09384 2.07330 2.11604 2.09652 2.06845 2.11822 2.08974 2.13595 2.05750 2.09821 2.09593 2.08905 2.09320 2.15182 2.03816 2.04515 2.14317 2.09486 2.11418 2.09483 2.07418 2.13279 2.09342 2.05698 2.12081 2.09879 2.06358 2.10897 2.04900 2.12521 2.09998 2.10484 2.07836 2.15144 2.02938 2.10237 2.07529 2.12980 2.07809 2.09619 2.09187 2.09512 2.08697 2.09918 2.09704 2.07056 2.11509 2.09753 2.14616 2.02933 2.10770 -0.00001 3.14158 -3.14157 0.00001 0.00001 -3.14159 0.00000 3.14159 -3.14158 0.00000 -0.00003 3.14156 3.14156 -0.00003 -0.00001 3.14158 -3.14159 -0.00001 0.00003 -3.14157 -3.14156 0.00003 0.00000 -3.14158 3.14159 0.00000 0.00002 -3.14158 -3.14157 0.00002 3.14158 -0.00002 -0.00001 3.14157 3.14159 0.00001 0.00000 -3.14158 -0.00001 3.14159 3.14158 -0.00001 3.14157 -0.00003 -0.00002 3.14156 -3.14158 0.00002 0.00001 -3.14157 -3.14159 0.00000 0.00001 -3.14158 0.00000 -3.14159 3.14158 0.00000 0.00000 3.14159 -3.14158 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14158 3.14158 -0.00001 0.00045 0.00013 0.00000 0.00017 0.00018 0.00002 0.00001 0.00018 -0.00011 0.00005 0.00002 0.00018 0.00007 0.00008 0.00004 0.00002 -0.00006 0.00030 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00007 -0.00005 -0.00019 -0.00009 -0.00008 -0.00001 -0.00003 -0.00021 -0.00002 0.00000 0.00011 0.00014 -0.00003 0.00002 0.00001 -0.00001 -0.00010 0.00011 0.00006 -0.00005 -0.00001 0.00000 -0.00007 0.00007 0.00000 0.00006 -0.00006 0.00012 -0.00010 -0.00002 0.00002 0.00001 -0.00003 0.00007 0.00000 -0.00006 0.00005 0.00001 -0.00006 0.00004 -0.00006 0.00001 0.00010 -0.00001 -0.00009 -0.00018 0.00014 0.00004 -0.00005 -0.00007 0.00011 -0.00002 -0.00003 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00008 0.00002 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00007 -0.00007 0.00002 0.00007 -0.00007 -0.00011 -0.00008 -0.00009 -0.00001 -0.00010 -0.00019 -0.00004 0.00001 -0.00009 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00010 0.00004 0.00001 -0.00003 -0.00019 0.00000 -0.00012 -0.00002 -0.00002 -0.00011 -0.00003 0.00000 -0.00026 -0.00008 -0.00002 -0.00007 0.00009 -0.00003 -0.00002 0.00005 0.00000 0.00014 -0.00014 0.00004 0.00008 -0.00012 0.00003 0.00004 -0.00007 -0.00009 0.00011 -0.00002 0.00005 0.00003 -0.00007 0.00005 0.00011 -0.00015 0.00007 0.00006 -0.00013 0.00001 -0.00012 0.00011 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0.00003 0.00007 -0.00004 0.00016 -0.00013 -0.00051 -0.00023 -0.00019 -0.00003 -0.00008 -0.00054 -0.00005 0.00001 0.00048 0.00060 -0.00008 0.00009 0.00000 -0.00002 -0.00037 0.00039 0.00022 -0.00023 0.00002 -0.00002 -0.00032 0.00034 0.00005 0.00015 -0.00020 0.00056 -0.00041 -0.00015 0.00004 0.00008 -0.00012 0.00033 0.00008 -0.00041 0.00021 0.00016 -0.00036 0.00023 -0.00045 0.00023 0.00039 0.00009 -0.00048 -0.00078 0.00064 0.00013 -0.00022 -0.00055 0.00077 -0.00011 -0.00026 0.00037 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00005 -0.00036 0.00003 0.00033 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 2.65293 1.87008 2.60807 2.55387 2.71619 2.78657 2.69371 2.77237 2.69990 2.71045 2.69809 2.77641 2.69215 2.71545 2.69701 2.65232 2.07013 2.63911 2.06625 2.65071 2.06693 2.64758 2.06542 2.64930 2.06631 2.68162 2.06608 2.68560 2.07045 2.06971 2.68453 2.06788 2.07179 1.93884 2.06886 2.09374 2.07332 2.11613 2.09647 2.06806 2.11865 2.08995 2.13585 2.05738 2.09823 2.09569 2.08927 2.09329 2.15201 2.03789 2.04562 2.14287 2.09470 2.11427 2.09493 2.07399 2.13316 2.09361 2.05642 2.12109 2.09900 2.06309 2.10921 2.04843 2.12554 2.10037 2.10500 2.07781 2.15057 2.03008 2.10254 2.07502 2.12917 2.07900 2.09612 2.09155 2.09551 2.08689 2.09920 2.09709 2.07059 2.11502 2.09758 2.14580 2.02934 2.10805 -0.00001 3.14158 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00002 3.14158 3.14158 -0.00002 0.00000 3.14158 3.14159 -0.00001 0.00001 -3.14158 -3.14158 0.00002 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00001 3.14159 -0.00001 -0.00001 3.14158 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14158 -0.00001 3.14158 -0.00001 -0.00001 3.14158 -3.14158 0.00001 0.00001 -3.14158 -3.14159 0.00000 0.00001 -3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000450 0.000069 0.003252 0.000531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.309912e-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 R31 R32 R33 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 19 14 30 8 19 4 5 9 7 10 6 11 8 12 8 13 14 20 15 21 16 22 17 23 18 24 15 25 17 26 27 19 28 29 1.4032 0.9894 1.3802 1.3512 1.437 1.4747 1.4256 1.4669 1.4289 1.4342 1.4278 1.469 1.4245 1.4368 1.4272 1.4035 1.0955 1.3962 1.0935 1.4027 1.0938 1.4011 1.093 1.4019 1.0935 1.4194 1.0934 1.4213 1.0957 1.0953 1.4209 1.0943 1.0963 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 A51 A52 A53 14 8 4 4 5 3 3 7 3 3 6 5 5 8 4 4 8 2 2 6 3 3 14 4 4 15 5 5 16 6 6 17 7 7 18 1 1 9 10 10 14 11 11 17 12 12 16 13 13 19 2 2 18 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 30 19 5 9 9 7 10 10 6 11 11 8 12 12 8 13 13 6 7 7 14 20 20 15 21 21 16 22 22 17 23 23 18 24 24 9 15 15 14 25 25 17 26 26 16 27 27 19 28 28 18 29 29 111.0748 118.507 119.9682 118.7916 121.2402 120.1217 118.5134 121.365 119.7331 122.3808 117.8861 120.2183 120.0877 119.694 119.9317 123.2904 116.7779 117.1782 122.7949 120.0269 121.1334 120.0249 118.8417 122.1997 119.9442 117.8561 121.5137 120.2518 118.2345 120.8351 117.3993 121.7655 120.32 120.5986 119.0814 123.2685 116.2748 120.4567 118.9052 122.0287 119.066 120.103 119.8553 120.0417 119.5744 120.274 120.1516 118.6346 121.1858 120.1796 122.9657 116.2721 120.7623 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 30 30 19 19 8 8 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 7 7 3 3 11 11 3 3 6 6 5 5 12 12 5 5 8 8 4 4 13 13 4 4 8 8 3 3 20 20 4 4 21 21 5 5 22 22 6 6 23 23 7 7 24 24 1 1 9 9 11 11 26 26 13 13 28 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 14 14 8 8 19 19 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 9 15 6 7 18 29 7 10 7 10 6 11 6 11 14 20 14 20 8 13 8 13 15 21 15 21 8 12 8 12 16 22 16 22 2 7 2 7 17 23 17 23 2 6 2 6 18 24 18 24 1 15 1 15 14 25 14 25 17 26 17 26 16 27 16 27 19 28 19 28 10 25 10 25 12 27 12 27 2 29 2 -0.0008 179.999 -179.9989 0.0005 0.0004 -179.9996 0.0002 179.9998 -179.9995 0.0001 -0.0016 179.9984 179.998 -0.0019 -0.0003 179.9991 180.0 -0.0005 0.0016 -179.9985 -179.998 0.0019 0.0002 -179.9994 179.9997 0.0002 0.0014 -179.9991 -179.9987 0.0009 179.9992 -0.0012 -0.0007 179.9988 179.9998 0.0004 0.0002 -179.9992 -0.0004 179.9998 179.9992 -0.0006 179.9988 -0.0018 -0.0011 179.9982 -179.9991 0.0012 0.0008 -179.9989 -179.9999 0.0003 0.0007 -179.9992 -0.0002 -179.9998 179.9994 -0.0003 0.0 179.9999 -179.9995 0.0003 -0.0003 179.9999 179.9995 -0.0004 0.0 -179.9998 179.9998 -0.0001 -179.9999 -0.0002 0.0 179.9996 0.0005 -179.9997 -179.9993 0.0005 -0.0007 179.9993 179.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:16,17,18,11,12,13,15,10,19,9,14,5,4,6,7,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:30ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s5;s4;s2s6s7;s3;s4;s5;s6;s7;s1s9;s10s14;s11;s12s16;s13;s2s18;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.820612 0.000000 3.699811 4.245604 0.000000 4.158694 3.763797 1.414988 0.000000 4.928890 3.717687 1.468181 2.498678 0.000000 6.175996 2.430984 2.497459 2.889087 1.412480 0.000000 5.616602 2.443450 2.487546 1.458265 2.879601 2.505203 0.000000 6.463412 1.373844 2.872345 2.491177 2.487375 1.467843 1.419290 0.000000 2.427385 5.658918 1.413317 2.441209 2.502220 3.786205 3.777163 4.285624 0.000000 3.609406 4.942897 2.446994 1.419261 3.794219 4.308256 2.500520 3.789508 2.804096 0.000000 5.198447 4.862943 2.511341 3.794562 1.415083 2.431966 4.294570 3.776275 2.917907 4.958247 0.000000 7.373829 2.827791 3.791513 4.303386 2.445513 1.414317 3.796787 2.505905 4.947674 5.722511 2.793790 0.000000 6.468203 2.804403 3.796164 2.519570 4.293874 3.779968 1.415326 2.424162 4.960364 2.943139 5.708443 4.930010 0.000000 1.372895 6.456979 2.419868 2.788072 3.768348 4.917322 4.246334 5.106480 1.390126 2.394390 4.307790 6.185143 5.145681 0.000000 2.346844 6.182707 2.838764 2.444729 4.306918 5.158910 3.773721 4.935717 2.455890 1.380598 5.187148 6.540829 4.323708 1.413470 0.000000 6.560243 5.062914 3.784585 4.937263 2.438610 2.807078 5.137532 4.274911 4.304624 6.204684 1.386717 2.418297 6.507253 5.694476 6.541827 0.000000 7.537818 4.214394 4.288901 5.144152 2.820727 2.432192 4.937337 3.776962 5.155325 6.528506 2.420231 1.386609 6.179626 6.508202 7.127579 1.406693 0.000000 7.828748 2.420786 4.915693 3.778885 5.101395 4.238434 2.428601 2.770936 6.186445 4.327882 6.475591 5.091003 1.385165 6.490644 5.708478 7.045371 6.448772 0.000000 8.391681 1.344529 5.057836 4.233008 4.826739 3.666969 2.775757 2.340573 6.442190 5.135347 6.076779 4.172113 2.407184 7.020436 6.482386 6.381011 5.558716 1.414182 0.000000 2.702221 6.269916 2.170288 3.427801 2.719411 4.124737 4.654474 4.923122 1.087554 3.891607 2.563472 5.061390 5.922740 2.159568 3.440357 3.886181 4.969874 7.083020 7.191292 0.000000 4.484364 5.065079 3.432935 2.171988 4.667888 4.940691 2.710939 4.123133 3.897400 1.093325 5.922056 6.336645 2.581905 3.390408 2.139600 7.105313 7.284182 3.913084 4.965359 4.984924 0.000000 4.542327 5.833722 2.725411 4.132555 2.168899 3.420272 4.929992 4.652866 2.559588 5.069618 1.091107 3.884882 6.334421 3.892615 5.001139 2.147756 3.408376 7.245096 6.988393 1.842004 6.115817 0.000000 8.323310 2.465376 4.663601 4.932016 3.431255 2.168291 4.126630 2.713971 5.911551 6.333674 3.888310 1.094545 5.023096 7.082699 7.291914 3.415037 2.158178 4.880162 3.735321 6.108011 6.804279 4.979411 0.000000 6.213355 3.896377 4.157070 2.752161 4.950977 4.671219 2.172721 3.419343 5.099224 2.606183 6.352271 5.909714 1.091977 4.983899 3.920136 7.289427 7.100580 2.152048 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13226 0.85947 0.94692 0.88946 1.08011 1.08125 1.31163 0.31724 0.27602 0.52568 1.15971 0.83033 0.88402 0.74253 1.04762 1.06338 0.82763 0.09550 0.04236 0.28306 1.17431 0.81369 0.75204 0.45507 0.92233 0.92681 0.77103 -0.12298 -0.20843 0.20665 1.17425 0.81374 0.74683 0.46586 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AuxInfo=1/0/N:16,17,18,11,12,13,15,10,19,9,14,5,4,6,7,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:30ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s5;s4;s2s6s7;s3;s4;s5;s6;s7;s1s9;s10s14;s11;s12s16;s13;s2s18;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.932620 0.000000 3.768143 4.284023 0.000000 4.245599 3.796927 1.437037 0.000000 4.997057 3.747821 1.474700 2.521305 0.000000 6.262629 2.432072 2.515897 2.903851 1.434233 0.000000 5.712256 2.473334 2.516483 1.466917 2.909847 2.516903 0.000000 6.566186 1.380160 2.904996 2.513875 2.517105 1.469012 1.436803 0.000000 2.469759 5.709561 1.425562 2.463859 2.527362 3.824960 3.810439 4.330317 0.000000 3.677863 4.996416 2.463219 1.428946 3.817398 4.332493 2.525028 3.827327 2.805758 0.000000 5.288028 4.883449 2.543376 3.840712 1.427834 2.451806 4.336948 3.805481 2.978731 5.006371 0.000000 7.473038 2.805100 3.822177 4.328373 2.476867 1.424539 3.811939 2.502116 5.003748 5.757029 2.816363 0.000000 6.587406 2.829653 3.842350 2.546985 4.335446 3.795527 1.427227 2.439087 5.010426 2.994169 5.761456 4.940949 0.000000 1.403219 6.541210 2.463968 2.843942 3.816551 4.979864 4.310856 5.181591 1.403539 2.424873 4.382252 6.261380 5.230240 0.000000 2.397329 6.248165 2.860089 2.473368 4.334785 5.195448 3.814084 4.987211 2.450374 1.396207 5.242068 6.589404 4.390361 1.419421 0.000000 6.666265 5.072050 3.829733 4.990981 2.469840 2.832761 5.182868 4.301659 4.381392 6.263480 1.402716 2.439015 6.557313 5.784882 6.610585 0.000000 7.651640 4.206030 4.336462 5.191965 2.861947 2.457296 4.973842 3.792770 5.233023 6.584151 2.446974 1.401057 6.213591 6.602645 7.196335 1.421322 0.000000 7.961451 2.436066 4.969397 3.818345 5.146134 4.251764 2.454037 2.783202 6.247470 4.395158 6.523515 5.088754 1.401863 6.588785 5.791329 7.083461 6.465975 0.000000 8.514030 1.351238 5.102997 4.268694 4.863019 3.672853 2.803354 2.347512 6.497340 5.196172 6.107509 4.156014 2.427647 7.111604 6.556879 6.399246 5.556740 1.420938 0.000000 2.710200 6.333453 2.189824 3.461446 2.756312 4.181322 4.701369 4.982231 1.095529 3.901064 2.638257 5.138777 5.984409 2.157215 3.434645 3.980896 5.068243 7.155406 7.258760 0.000000 4.534366 5.147875 3.458992 2.190291 4.706371 4.983333 2.755203 4.183282 3.899008 1.093454 5.980237 6.388512 2.658808 3.406753 2.138161 7.175588 7.354230 4.011378 5.058147 4.994149 0.000000 4.656156 5.872742 2.784911 4.211256 2.192861 3.451963 4.999851 4.702869 2.654892 5.151737 1.093771 3.909759 6.419621 3.996677 5.089888 2.148394 3.426837 7.322968 7.042150 1.949218 6.203240 0.000000 8.403439 2.397865 4.672697 4.924388 3.448796 2.157990 4.104031 2.672760 5.947302 6.336293 3.908814 1.092975 4.988438 7.136365 7.312397 3.443888 2.184001 4.828916 3.673127 6.171442 6.824032 5.002403 0.000000 6.363858 3.922905 4.228856 2.803537 5.013365 4.702719 2.195824 3.445170 5.175631 2.688063 6.432381 5.935476 1.093527 5.096561 4.018978 7.364589 7.154206 2.156672 3.418634 6.227719 1.987827 6.959613 6.053498 0.000000 2.589537 7.174444 3.953279 3.472381 5.427970 6.267487 4.706236 5.967836 3.431686 2.182738 6.305911 7.669672 5.052942 2.172191 1.093445 7.684568 8.289661 6.443451 7.352837 4.321269 2.487346 6.086486 8.367138 4.475166 0.000000 7.121293 6.140211 4.709140 5.963873 3.458079 3.928420 6.252714 5.397323 5.023680 7.170768 2.167550 3.431997 7.638905 6.409510 7.377476 1.095665 2.186297 8.178977 7.475697 4.414644 8.128577 2.465630 4.355182 8.423163 8.423630 0.000000 8.701417 4.842284 5.431758 6.259735 3.957242 3.450464 5.943082 4.671097 6.304417 7.662175 3.438612 2.170233 7.110182 7.683109 8.291592 2.187176 1.095300 7.214335 6.165637 6.076862 8.405814 4.326071 2.528681 8.094197 9.384934 2.520003 0.000000 8.726086 3.413097 5.961917 4.721434 6.224449 5.344918 3.454260 3.876856 7.181349 5.072841 7.610688 6.142655 2.179794 7.389481 6.452477 8.175722 7.529882 1.094320 2.186321 8.132379 4.486107 8.391828 5.806452 2.500106 6.972439 9.271048 8.243223 0.000000 9.608661 2.083083 6.158151 5.363876 5.803115 4.515037 3.899292 3.323874 7.564172 6.277874 6.966531 4.728679 3.429388 8.205914 7.645725 7.097803 6.099601 2.194219 1.096334 8.291777 6.085783 7.949827 4.025717 4.335518 8.423050 8.142602 6.552388 2.531820 0.000000 0.989411 8.233405 3.958413 4.724977 4.974340 6.338825 6.175416 6.853357 2.541282 4.405911 4.991553 7.428442 7.189657 1.986561 3.243734 6.309673 7.424193 8.526533 8.944612 2.356066 5.348263 4.200806 8.423107 7.082933 3.563507 6.627614 8.429347 9.359309 10.028252 0.000000 0.5145513 0.3568134 0.2107026 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= 206 206 206 206 206 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 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= 9316 NPrTT= 48637 LenC2= 8466 LenP2D= 28397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.67D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -783.151572007984 -783.236871944624 -0.085299936639 -783.356576460914 -0.119704516290 -783.361288454084 -0.004711993170 -783.373728776811 -0.012440322728 -783.375154959704 -0.001426182892 -783.375185838080 -0.000030878376 -783.375195396329 -0.000009558249 -783.375050273686 0.000145122643 -783.375050292301 -0.000000018616 -783.375050492960 -0.000000200659 -783.375050630178 -0.000000137218 -783.375050636806 -0.000000006628 -783.375050636948 -0.000000000142 -783.375050637073 -0.000000000126 -783.375050637074 -0.000000000001 -783.375050637 16 7.801614352042e+02 -4.376201203253e+03 1.535838613824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.43051956e-01 1.25812046e-01 -7.68189314e-05 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.024690434 0.007714708 0.000000140 0.005924181 0.006877493 0.000001907 0.003822253 0.009926789 -0.000004235 0.005792227 -0.007876973 0.000004633 -0.011431670 -0.002092436 -0.000000329 0.007539488 -0.010068486 -0.000001614 -0.008162660 0.000709373 -0.000000686 0.007443301 0.005269838 0.000003100 0.003626512 -0.002585319 -0.000000126 0.006580611 -0.008141864 -0.000004991 -0.008316804 -0.000700410 -0.000000455 0.012028909 -0.006279680 0.000001742 -0.009457133 -0.003352775 -0.000000042 -0.000140974 -0.003476785 0.000001124 -0.001804822 -0.000223163 0.000000627 -0.002285404 0.011114525 -0.000000719 0.006483762 0.007468158 0.000000324 0.008193258 -0.006026841 -0.000001851 0.005520724 -0.000492099 -0.000000751 -0.004268946 0.002726142 0.000000911 -0.002802797 0.000096774 0.000000603 0.000333682 0.003448665 0.000000953 -0.001996399 -0.002476545 -0.000000785 0.001791472 -0.002083338 -0.000000743 -0.003066053 -0.001351239 0.000000854 -0.001481697 0.004254518 -0.000001002 0.003284272 0.002587375 0.000000863 0.001724072 -0.004542044 0.000001389 -0.000050418 -0.000225109 -0.000000147 -0.000132512 -0.000199251 -0.000000694 0.024690434 0.005163792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -783.380221260924 -783.380236130212 -0.000014869288 -783.380233977973 0.000002152239 -783.380237375172 -0.000003397199 -783.380237443480 -0.000000068308 -783.380237462696 -0.000000019216 -783.380237464254 -0.000000001559 -783.380237464471 -0.000000000217 -783.380237464483 -0.000000000011 -783.380237464460 0.000000000022 -783.380237464 10 7.794748476253e+02 -4.351945202819e+03 1.524107784158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803100 -13.998147 -9.978683 -9.946605 -9.937529 -9.932015 -9.930237 -9.925286 -9.925026 -9.924419 -9.918214 -9.917871 -9.917790 -9.915630 -9.914101 -9.910992 -9.910167 -9.907282 -9.900602 -0.981232 -0.868797 -0.805307 -0.777902 -0.744236 -0.725166 -0.711664 -0.682544 -0.664769 -0.661363 -0.600403 -0.584728 -0.577875 -0.552462 -0.536556 -0.517857 -0.503452 -0.475832 -0.455352 -0.454565 -0.439337 -0.426696 -0.409234 -0.395894 -0.390596 -0.384890 -0.382619 -0.377520 -0.362715 -0.362104 -0.358071 -0.339651 -0.333598 -0.332188 -0.319736 -0.312473 -0.299422 -0.295066 -0.269098 -0.263086 -0.256423 -0.220395 -0.208667 -0.204665 -0.195789 -0.080466 -0.071776 -0.069786 -0.018082 -0.015273 0.004759 0.022972 0.077034 0.080209 0.086187 0.089206 0.106237 0.118124 0.126848 0.132590 0.134747 0.139423 0.156774 0.165674 0.173445 0.176130 0.182652 0.194256 0.202292 0.203896 0.215340 0.220559 0.226613 0.247332 0.248879 0.256147 0.261214 0.264250 0.272353 0.277218 0.278309 0.281644 0.283486 0.294772 0.306359 0.318295 0.319941 0.322541 0.329701 0.337532 0.344742 0.349290 0.351819 0.358313 0.365738 0.368318 0.370297 0.375508 0.377125 0.379224 0.386619 0.387160 0.395722 0.405208 0.409808 0.416423 0.423000 0.430353 0.442677 0.448075 0.458640 0.462019 0.468439 0.474347 0.496769 0.511543 0.512528 0.522373 0.539155 0.547814 0.555051 0.580966 0.587833 0.596974 0.602233 0.618116 0.622444 0.630820 0.633974 0.653688 0.668644 0.675873 0.694710 0.702769 0.703868 0.729596 0.771667 0.792312 0.809838 0.816377 0.836699 0.855770 0.883915 0.896123 0.924352 0.940905 0.946436 0.976740 0.980443 0.987345 0.996408 1.012285 1.016184 1.026225 1.028417 1.093724 1.108857 1.126680 1.151394 1.173042 1.196112 1.203589 1.222880 1.244970 1.256571 1.272914 1.310226 1.330666 1.382447 1.416083 1.470184 1.496447 1.521019 1.724453 22.235600 22.448809 22.460432 22.503122 22.563458 22.567050 22.588977 22.633480 22.635326 22.675656 22.700338 22.714717 22.737193 22.756166 22.776078 22.790234 22.814552 31.548474 41.510462 29.116814 22.045564 15.956287 15.952897 15.955030 15.953462 15.952727 15.952897 15.953293 15.954007 15.954606 15.952435 15.953846 15.952752 15.953964 15.955066 15.954158 15.955404 15.953602 2.583248 1.802093 1.530857 1.515708 1.682664 1.589746 1.596508 1.745127 1.674926 1.709481 1.507983 1.607524 1.597061 1.609583 1.499430 1.649050 1.284074 1.404181 1.317822 1.359973 1.380342 1.386279 1.460209 1.395723 1.396659 1.357587 0.985255 1.299620 1.283022 1.513749 1.430563 1.701580 1.067621 1.456722 1.795030 1.301014 1.677975 1.552230 1.145269 1.206890 1.328149 1.331794 1.247635 1.893904 1.496753 1.546543 1.522389 1.351720 1.591829 1.486027 1.659558 1.451888 1.457776 1.868293 1.275634 1.749168 1.317493 1.248338 1.358174 1.121814 1.328388 1.665162 1.538219 2.079865 1.332298 1.308082 1.406458 1.485992 1.387765 1.280656 1.457084 1.221594 1.148624 1.164843 1.275715 1.613018 1.434611 1.487986 1.327363 1.590089 1.286041 1.697664 1.998953 1.604873 1.357789 1.348117 1.329816 1.864661 1.538405 1.627848 1.858120 1.403628 1.822895 2.177437 1.727567 1.502906 2.186410 1.455890 1.979820 1.731702 1.640200 1.490005 2.075208 2.190771 2.109725 2.562902 1.977600 1.505263 1.972024 1.499994 2.427479 2.309058 1.513542 1.534459 2.112103 2.442672 1.539208 2.291246 1.579311 2.512131 2.188014 2.664952 2.242496 2.622076 2.977464 2.611057 2.937690 1.806489 2.581512 2.181178 3.373005 2.594890 2.573976 3.168323 1.879799 2.098138 2.316866 2.437905 2.308085 2.679220 2.357921 2.444670 2.659344 2.529789 2.805171 2.870191 2.935453 2.889066 2.973340 2.793408 2.841465 2.772166 2.834522 2.828426 2.665902 2.761818 2.731104 2.622251 2.964503 2.654284 2.989247 2.766976 2.824541 3.002732 3.142874 3.087220 2.803201 2.848883 2.946371 2.849270 3.630348 2.979137 3.168918 5.023352 57.413242 57.405167 57.406091 57.413331 57.402638 57.400267 57.401018 57.410291 57.415133 57.402056 57.405745 57.397241 57.399513 57.398704 57.390633 57.388423 57.375312 80.069749 105.845619 7.794748476253D+02 PT1095.500S 2017-11-27T14:09:26.000+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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.420040 0.023860 0.309471 0.372285 0.178797 0.424594 0.220390 -0.521208 -0.625583 -0.388301 -0.359251 -0.450264 -0.296220 0.305544 -0.433222 -0.281544 -0.237630 -0.200217 -0.390923 0.225520 0.229505 0.219109 0.300452 0.229471 0.262925 0.232706 0.237717 0.232067 0.242763 0.357227 0.00000 -9.93202 -9.93024 -9.92529 -9.92503 -9.92442 -9.91821 -9.91787 -9.91779 -9.91563 -9.91410 -9.91099 -9.91017 -9.90728 -9.90060 -0.98123 -0.86880 -0.80531 -0.77790 -0.74424 -0.72517 -0.71166 -0.68254 -0.66477 -0.66136 -0.60040 -0.58473 -0.57787 -0.55246 -0.53656 -0.51786 -0.50345 -0.47583 -0.45535 -0.45456 -0.43934 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171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80310 -13.99815 -9.97868 -9.94661 -9.93753 -9.93202 -9.93024 -9.92529 -9.92503 -9.92442 -9.91821 -9.91787 -9.91779 -9.91563 -9.91410 -9.91099 -9.91017 -9.90728 -9.90060 -0.98123 -0.86880 -0.80531 -0.77790 -0.74424 -0.72517 -0.71166 -0.68254 -0.66477 -0.66136 -0.60040 -0.58473 -0.57787 -0.55246 -0.53656 -0.51786 -0.50345 -0.47583 -0.45535 -0.45456 -0.43934 -0.42670 -0.40923 -0.39589 -0.39060 -0.38489 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0.08353 0.37285 -0.01203 0.04523 0.00345 -0.02326 0.02055 -0.03899 -0.02897 0.00751 -0.00658 0.00712 0.03755 -0.00608 -0.02030 -0.02057 -0.00038 0.00340 0.00315 -0.00273 -0.00409 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85943 0.94924 0.89835 1.06671 1.07319 1.31431 0.33058 0.27060 0.53092 1.15974 0.83031 0.88543 0.75009 1.03792 1.06162 0.82888 0.09362 0.05434 0.28553 1.17434 0.81372 0.75024 0.48149 0.91446 0.91720 0.76935 -0.12252 -0.21165 0.21028 1.17429 0.81377 0.74559 0.49101 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-0.01353 0.14918 0.24466 1.17441 0.81411 0.75372 0.54097 0.92368 0.93316 0.75048 0.05618 0.04792 0.24783 1.17439 0.81409 0.75351 0.52440 0.91777 0.93981 0.75826 -0.05952 0.12226 0.24748 1.17442 0.81412 0.76877 0.50507 0.96110 0.87312 0.75034 0.16914 0.14226 0.22381 0.51664 0.26204 0.51940 0.24898 0.52084 0.25792 0.51015 0.18648 0.51896 0.24910 0.51110 0.23195 0.51624 0.25566 0.51597 0.24957 0.51380 0.25798 0.51692 0.24030 0.48426 0.15970 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.425645 0.012514 0.303092 0.365168 0.193108 0.370237 0.239125 -0.506010 -0.596417 -0.399297 -0.365661 -0.436079 -0.302586 0.287323 -0.410364 -0.267506 -0.242457 -0.192442 -0.382146 0.221314 0.231623 0.221246 0.303372 0.231943 0.256945 0.228102 0.234458 0.228219 0.242783 0.356040 0.00000 -5.40250444e-01 9.38727956e-02 -2.51674329e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3732 0.2386 -0.0001 1.3938 -105.8260 -85.3707 -116.4782 -10.1729 -0.0001 0.0003 -3.2677 17.1876 -13.9200 -10.1729 -0.0001 0.0003 15.9923 -7.5814 0.0157 -0.3495 31.7652 0.0066 -0.3683 -2.2049 0.0023 0.0012 -3703.7782 -2406.7552 -127.6319 -244.7098 -0.0391 -14.3741 -0.0088 -0.0375 -0.0185 -851.3928 -686.5876 -547.4466 -0.0057 -0.0065 -2.3731 0 -783.3802375 4.761E-9 1.293E-4 -2.4294419,12.7785882,-10.3491463,-7.5633329,-0.0000478,0.0002273 C01 [X(C17H11N1O1)] -0.5402504 0.0938728 -0.0000252 @ -0.000320591 0.000123671 0.000000237 -0.000167325 0.000020966 -0.000000091 -0.000129652 0.000187259 0.000000062 -0.000094044 -0.000283426 -0.000000172 0.000004002 -0.000034057 -0.000000052 -0.000020084 0.000044756 0.000000225 0.000036574 -0.000075801 0.000000151 0.000156278 0.000023566 -0.000000272 -0.000042093 0.000117659 0.000000068 0.000352413 0.000073010 0.000000026 0.000007377 -0.000028487 -0.000000008 0.000007876 0.000121954 -0.000000080 -0.000008485 0.000059116 0.000000056 0.000492262 -0.000516109 -0.000000075 -0.000478354 0.000223121 -0.000000047 0.000068048 0.000043001 -0.000000083 -0.000062792 0.000048521 0.000000110 0.000167750 0.000103127 -0.000000137 0.000028776 -0.000347798 0.000000234 -0.000009196 -0.000073491 -0.000000218 -0.000024237 0.000017585 -0.000000123 0.000007538 0.000028046 0.000000246 -0.000029385 -0.000016120 0.000000031 0.000074817 0.000013001 0.000000199 0.000128440 -0.000019486 -0.000000030 -0.000050184 -0.000018526 0.000000091 -0.000037214 -0.000007839 -0.000000138 0.000006026 0.000027798 0.000000108 0.000016949 0.000034888 -0.000000188 -0.000081491 0.000110094 -0.000000128 234.18799999999987 AuxInfo=1/0/N:16,17,18,11,12,13,15,10,19,9,14,5,4,6,7,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:30ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s5;s4;s2s6s7;s3;s4;s5;s6;s7;s1s9;s10s14;s11;s12s16;s13;s2s18;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000219962 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C17H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:16,17,18,11,12,13,15,10,19,9,14,5,4,6,7,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:30ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s5;s4;s2s6s7;s3;s4;s5;s6;s7;s1s9;s10s14;s11;s12s16;s13;s2s18;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30508.inp" -scrdir="/scratch/" chk=000219962-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 000219962 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000563 0.000137 0.002791 0.000756 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.891166e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.9823266444 212 500 212 64 64 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 0 234.18799999999987 AuxInfo=1/0/N:16,17,18,11,12,13,15,10,19,9,14,5,4,6,7,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:30ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s5;s4;s2s6s7;s3;s4;s5;s6;s7;s1s9;s10s14;s11;s12s16;s13;s2s18;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.932620 0.000000 3.768143 4.284023 0.000000 4.245599 3.796927 1.437037 0.000000 4.997057 3.747821 1.474700 2.521305 0.000000 6.262629 2.432071 2.515897 2.903851 1.434234 0.000000 5.712256 2.473334 2.516483 1.466918 2.909847 2.516902 0.000000 6.566186 1.380160 2.904996 2.513876 2.517106 1.469012 1.436803 0.000000 2.469759 5.709561 1.425562 2.463859 2.527362 3.824960 3.810439 4.330317 0.000000 3.677863 4.996416 2.463219 1.428946 3.817397 4.332493 2.525029 3.827328 2.805758 0.000000 5.288027 4.883449 2.543376 3.840711 1.427834 2.451806 4.336948 3.805481 2.978730 5.006371 0.000000 7.473038 2.805100 3.822177 4.328373 2.476867 1.424539 3.811939 2.502116 5.003748 5.757029 2.816363 0.000000 6.587406 2.829653 3.842350 2.546984 4.335446 3.795527 1.427226 2.439087 5.010426 2.994169 5.761455 4.940949 0.000000 1.403219 6.541210 2.463968 2.843942 3.816551 4.979864 4.310856 5.181591 1.403539 2.424872 4.382251 6.261380 5.230239 0.000000 2.397330 6.248165 2.860089 2.473367 4.334784 5.195447 3.814083 4.987211 2.450373 1.396206 5.242067 6.589404 4.390360 1.419421 0.000000 6.666264 5.072050 3.829733 4.990981 2.469840 2.832761 5.182868 4.301659 4.381392 6.263480 1.402716 2.439015 6.557313 5.784881 6.610584 0.000000 7.651640 4.206030 4.336463 5.191966 2.861947 2.457297 4.973842 3.792770 5.233023 6.584151 2.446975 1.401057 6.213591 6.602645 7.196335 1.421322 0.000000 7.961451 2.436067 4.969397 3.818345 5.146134 4.251763 2.454037 2.783202 6.247469 4.395158 6.523515 5.088754 1.401863 6.588785 5.791329 7.083460 6.465975 0.000000 8.514031 1.351238 5.102997 4.268694 4.863019 3.672853 2.803354 2.347513 6.497340 5.196173 6.107510 4.156014 2.427647 7.111605 6.556879 6.399246 5.556740 1.420939 0.000000 2.710200 6.333453 2.189824 3.461446 2.756311 4.181322 4.701369 4.982231 1.095529 3.901064 2.638256 5.138776 5.984409 2.157215 3.434644 3.980895 5.068243 7.155406 7.258760 0.000000 4.534366 5.147875 3.458991 2.190291 4.706370 4.983332 2.755203 4.183282 3.899008 1.093453 5.980236 6.388511 2.658808 3.406753 2.138161 7.175588 7.354230 4.011378 5.058147 4.994149 0.000000 4.656156 5.872742 2.784911 4.211256 2.192861 3.451964 4.999851 4.702870 2.654892 5.151737 1.093771 3.909759 6.419621 3.996676 5.089887 2.148395 3.426838 7.322968 7.042151 1.949217 6.203239 0.000000 8.403439 2.397864 4.672697 4.924389 3.448796 2.157991 4.104031 2.672760 5.947303 6.336293 3.908815 1.092975 4.988438 7.136365 7.312396 3.443888 2.184002 4.828917 3.673127 6.171443 6.824032 5.002403 0.000000 6.363858 3.922906 4.228856 2.803537 5.013364 4.702719 2.195824 3.445170 5.175630 2.688063 6.432381 5.935476 1.093527 5.096561 4.018978 7.364588 7.154207 2.156672 3.418634 6.227719 1.987827 6.959613 6.053498 0.000000 2.589538 7.174444 3.953279 3.472382 5.427970 6.267487 4.706236 5.967836 3.431687 2.182737 6.305911 7.669672 5.052941 2.172191 1.093446 7.684568 8.289661 6.443451 7.352837 4.321270 2.487346 6.086486 8.367138 4.475166 0.000000 7.121292 6.140210 4.709139 5.963873 3.458079 3.928420 6.252714 5.397322 5.023680 7.170768 2.167550 3.431997 7.638904 6.409509 7.377475 1.095664 2.186296 8.178977 7.475697 4.414643 8.128576 2.465630 4.355182 8.423163 8.423631 0.000000 8.701417 4.842284 5.431758 6.259735 3.957242 3.450465 5.943082 4.671097 6.304417 7.662175 3.438613 2.170233 7.110182 7.683109 8.291592 2.187176 1.095300 7.214336 6.165637 6.076861 8.405814 4.326071 2.528682 8.094197 9.384935 2.520002 0.000000 8.726086 3.413097 5.961917 4.721435 6.224449 5.344917 3.454260 3.876856 7.181349 5.072841 7.610688 6.142654 2.179795 7.389481 6.452477 8.175721 7.529882 1.094320 2.186321 8.132379 4.486107 8.391829 5.806451 2.500106 6.972439 9.271047 8.243223 0.000000 9.608661 2.083083 6.158150 5.363876 5.803115 4.515036 3.899291 3.323873 7.564171 6.277874 6.966531 4.728679 3.429388 8.205914 7.645724 7.097803 6.099601 2.194219 1.096334 8.291776 6.085782 7.949827 4.025717 4.335518 8.423050 8.142601 6.552388 2.531819 0.000000 0.989410 8.233405 3.958414 4.724977 4.974340 6.338826 6.175416 6.853358 2.541282 4.405911 4.991553 7.428442 7.189656 1.986561 3.243734 6.309673 7.424194 8.526533 8.944612 2.356067 5.348263 4.200806 8.423108 7.082933 3.563508 6.627614 8.429347 9.359310 10.028252 0.000000 C17H11NO 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 0 234.18799999999987 AuxInfo=1/0/N:16,17,18,11,12,13,15,10,19,9,14,5,4,6,7,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:30ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s5;s4;s2s6s7;s3;s4;s5;s6;s7;s1s9;s10s14;s11;s12s16;s13;s2s18;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5145513 0.3568134 0.2107026 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= 9316 NPrTT= 48637 LenC2= 8466 LenP2D= 28397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.67D-05 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -783.170412475549 -783.247390573974 -0.076978098425 -783.358194167059 -0.110803593085 -783.364146739185 -0.005952572126 -783.378746882834 -0.014600143649 -783.380416688644 -0.001669805810 -783.380453865270 -0.000037176626 -783.380465515231 -0.000011649960 -783.380466478917 -0.000000963686 -783.380282425031 0.000184053886 -783.380282601224 -0.000000176192 -783.380282597760 0.000000003463 -783.380282754946 -0.000000157186 -783.380282766186 -0.000000011240 -783.380282766547 -0.000000000360 -783.380282766613 -0.000000000066 -783.380282766634 -0.000000000021 -783.380282767 17 7.794745557808e+02 -4.351944623314e+03 1.524107458122e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735018. 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= 22578 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= 1.02D-14 1.08D-09 XBig12= 8.90D+02 1.89D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.02D-14 1.08D-09 XBig12= 1.60D+02 1.37D+00. 90 vectors produced by pass 2 Test12= 1.02D-14 1.08D-09 XBig12= 9.69D-01 1.28D-01. 90 vectors produced by pass 3 Test12= 1.02D-14 1.08D-09 XBig12= 6.94D-04 2.53D-03. 78 vectors produced by pass 4 Test12= 1.02D-14 1.08D-09 XBig12= 1.40D-07 3.02D-05. 19 vectors produced by pass 5 Test12= 1.02D-14 1.08D-09 XBig12= 1.17D-11 3.68D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.08D-09 XBig12= 8.63D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 459 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.328 5.101 266.374 0.005 -0.003 72.201 617.414 10.712 570.473 0.013 -0.007 110.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2214S 2017-11-27T14:19:06.000+01:00 -18.80310 -13.99815 -9.97869 -9.94661 -9.93753 -9.93202 -9.93024 -9.92529 -9.92504 -9.92442 -9.91821 -9.91788 -9.91780 -9.91564 -9.91411 -9.91100 -9.91017 -9.90729 -9.90061 -0.98123 -0.86880 -0.80531 -0.77791 -0.74424 -0.72517 -0.71167 -0.68254 -0.66477 -0.66136 -0.60041 -0.58473 -0.57788 -0.55246 -0.53656 -0.51786 -0.50346 -0.47583 -0.45536 -0.45457 -0.43934 -0.42670 -0.40923 -0.39590 -0.39060 -0.38489 -0.38262 -0.37752 -0.36272 -0.36210 -0.35807 -0.33965 -0.33360 -0.33219 -0.31974 -0.31248 -0.29943 -0.29507 -0.26910 -0.26309 -0.25643 -0.22039 -0.20867 -0.20466 -0.19579 -0.08047 -0.07178 -0.06979 -0.01808 -0.01528 0.00476 0.02297 0.07703 0.08021 0.08618 0.08920 0.10622 0.11812 0.12684 0.13259 0.13475 0.13942 0.15677 0.16567 0.17345 0.17612 0.18264 0.19425 0.20227 0.20388 0.21534 0.22055 0.22661 0.24731 0.24886 0.25614 0.26121 0.26425 0.27235 0.27721 0.27828 0.28165 0.28348 0.29477 0.30636 0.31829 0.31992 0.32253 0.32968 0.33753 0.34474 0.34929 0.35181 0.35831 0.36574 0.36830 0.37030 0.37551 0.37714 0.37922 0.38659 0.38716 0.39571 0.40519 0.40977 0.41642 0.42299 0.43035 0.44266 0.44806 0.45862 0.46201 0.46843 0.47435 0.49677 0.51154 0.51252 0.52237 0.53916 0.54781 0.55505 0.58097 0.58783 0.59697 0.60223 0.61810 0.62244 0.63082 0.63397 0.65369 0.66864 0.67587 0.69471 0.70277 0.70387 0.72959 0.77166 0.79231 0.80985 0.81637 0.83669 0.85576 0.88391 0.89613 0.92435 0.94090 0.94643 0.97674 0.98043 0.98734 0.99639 1.01229 1.01618 1.02622 1.02840 1.09372 1.10887 1.12668 1.15139 1.17304 1.19612 1.20360 1.22289 1.24497 1.25657 1.27293 1.31022 1.33066 1.38245 1.41608 1.47019 1.49645 1.52102 1.72446 22.23559 22.44881 22.46043 22.50312 22.56346 22.56705 22.58897 22.63348 22.63532 22.67565 22.70033 22.71472 22.73719 22.75616 22.77607 22.79023 22.81455 31.54848 41.51046 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.425635 0.012535 0.303064 0.365072 0.193033 0.370320 0.239203 -0.506071 -0.596502 -0.399297 -0.365702 -0.436084 -0.302537 0.287324 -0.410344 -0.267479 -0.242451 -0.192446 -0.382107 0.221337 0.231635 0.221262 0.303384 0.231928 0.256953 0.228101 0.234468 0.228211 0.242782 0.356041 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C C C C C C C C C C -0.069594 0.012535 0.303064 0.365072 0.193033 0.370320 0.239203 -0.506071 -0.375164 -0.167662 -0.144439 -0.132700 -0.070610 0.287324 -0.153390 -0.039378 -0.007983 0.035766 -0.139325 0.00000 5.42859110e-01 7.77360358e-02 2.49727491e-05 2.84328477e+02 5.10069447e+00 2.66374291e+02 4.64833696e-03 -2.67560076e-03 7.22014580e+01 -0.0008 -0.0006 0.0006 8.3678 15.1791 15.6272 61.4005 77.6048 107.6443 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 61.3921 77.5848 107.6398 137.8466 195.7208 218.4768 239.0384 276.8634 337.7546 338.6573 371.1408 385.1790 406.2012 423.9041 427.9021 440.6539 471.5544 548.2411 563.7134 574.3520 577.6606 612.6046 624.1394 628.9702 688.4586 717.2509 735.1350 740.8057 790.5501 791.2021 809.9142 817.4746 849.1168 876.2276 884.4121 925.5660 954.8516 968.5175 974.5519 978.2211 982.0463 1011.9017 1013.8280 1021.5547 1045.5699 1064.2662 1105.2743 1118.4292 1133.6042 1146.8498 1176.3703 1205.0661 1230.2930 1251.8253 1274.2128 1290.2020 1323.5448 1329.4328 1343.9571 1382.0838 1396.1315 1409.7951 1433.7064 1440.9222 1453.4990 1483.4945 1499.0209 1543.2636 1569.7233 1589.5469 1594.9803 1616.9575 1626.3283 3124.5318 3127.1982 3132.1758 3143.6334 3146.5293 3154.0073 3161.4829 3169.9212 3174.9516 3177.8102 3579.9497 4.9850 3.8945 5.3247 3.8319 5.8087 5.0212 5.1332 4.5244 6.2731 3.7058 1.2015 7.1174 6.8916 3.1010 3.0964 5.1809 4.0362 3.2405 6.4146 3.0085 5.4770 7.7844 3.5662 6.7828 6.3970 7.1077 2.3067 2.3506 6.0361 1.6864 1.4747 1.5862 1.9265 1.4657 6.5006 1.5251 1.8211 1.8543 1.5935 8.0994 1.3749 6.9548 1.3999 3.4811 1.9281 2.0891 2.3004 2.0334 1.5020 1.2405 1.0963 1.4126 1.7388 1.4758 3.2787 1.6480 2.7648 2.3086 3.5333 3.0507 3.9459 4.8044 2.6369 3.1217 3.7245 3.1736 3.2705 4.2453 6.6372 5.8921 7.5034 6.0135 6.7367 1.0889 1.0870 1.0890 1.0896 1.0898 1.0876 1.0953 1.0986 1.0972 1.0968 1.0659 0.0111 0.0138 0.0363 0.0429 0.1311 0.1412 0.1728 0.2043 0.4216 0.2504 0.0975 0.6222 0.6700 0.3283 0.3340 0.5927 0.5288 0.5739 1.2010 0.5847 1.0768 1.7212 0.8185 1.5809 1.7864 2.1544 0.7345 0.7600 2.2226 0.6220 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