Gaussian 09 GINC-KIMIK2068 CBGUSER 000295169 EM64L-G09RevD.01 16-Apr-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 254.17609999999985 0 1 AuxInfo=1/0/N:11,12,20,14,15,17,18,8,9,10,5,6,13,16,7,19,4,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:37OOO1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s6;s5s7;s6s7;s5;s6;s4;s13;s13;s2;s14s16;s15s16;s1s3s4;s2;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s4;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30312.inp" -scrdir="/scratch/" chk=000295169.chk nprocshared=4 mem=3GB #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 000295169 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 16 16 16 14 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 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 2 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 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 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 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 20 20 20 7 19 16 20 19 13 19 32 8 9 11 8 10 12 9 10 21 22 23 24 25 26 27 28 29 14 15 17 30 18 31 17 18 33 34 35 36 37 1.4023 1.4019 1.3789 1.4477 1.2071 1.4362 1.3924 1.0241 1.4051 1.4009 1.4939 1.4015 1.4064 1.4934 1.402 1.3903 1.0864 1.0851 1.0917 1.0977 1.1 1.0999 1.1005 1.1005 1.0972 1.4144 1.4024 1.3869 1.0893 1.3973 1.0965 1.4122 1.3988 1.0889 1.0863 1.0937 1.0937 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 A59 A60 A61 A62 7 16 13 13 19 8 8 9 8 8 10 1 1 9 5 5 6 5 5 7 6 6 7 5 5 5 24 24 25 6 6 6 27 27 28 4 4 14 13 13 17 13 13 18 2 2 17 14 14 16 15 15 16 1 1 3 2 2 2 35 35 36 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 20 19 32 32 9 11 11 10 12 12 9 10 10 6 21 21 7 22 22 7 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 15 15 17 30 30 18 31 31 17 18 18 16 33 33 16 34 34 3 4 4 35 36 37 36 37 37 123.1127 117.675 124.3535 117.5436 118.1028 120.0312 120.5907 119.3781 120.2052 120.6748 119.12 111.1559 125.4221 123.4219 120.6131 119.6186 119.7684 117.9073 121.8078 120.2848 117.8213 120.6771 121.5016 112.8874 111.1587 111.2064 107.0984 107.094 107.0961 111.1039 111.1045 113.0569 106.8359 107.2137 107.2156 116.9906 122.3762 120.6332 119.7468 120.6454 119.6078 119.8804 120.6179 119.5016 112.5341 125.8886 121.5773 119.0975 121.5383 119.3641 119.0647 119.3434 121.5919 125.4954 104.814 129.6906 110.3893 110.3829 101.7034 112.0055 110.9544 110.9557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 7 7 20 20 16 16 16 19 19 32 32 13 13 32 32 9 9 11 11 8 8 11 11 8 8 8 9 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 1 1 10 10 1 1 9 9 4 4 15 15 4 4 14 14 13 13 30 30 13 13 31 31 2 2 18 18 2 2 17 17 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 7 19 19 16 16 20 20 20 13 13 13 13 19 19 19 19 8 8 8 8 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 9 10 3 4 17 18 35 36 37 14 15 14 15 1 3 1 3 6 21 6 21 7 22 7 22 24 25 26 24 25 26 5 21 5 21 7 23 7 23 27 28 29 27 28 29 5 22 5 22 6 23 6 23 17 30 17 30 18 31 18 31 16 33 16 33 16 34 16 34 14 33 14 33 15 34 15 34 -179.8947 0.1252 0.0862 -179.9057 -179.9617 0.0431 62.1431 -62.2275 179.9585 179.8047 -0.2128 -0.0892 179.8933 -179.8973 0.1113 -0.004 -179.9954 -0.0027 179.9991 -179.9779 0.0238 0.0016 -179.9974 179.9771 -0.0219 -0.5737 119.7977 -120.9735 179.4509 -60.1777 59.0511 0.0014 179.9997 180.0 -0.0018 0.0008 -179.9872 -179.9977 0.0142 120.5879 -120.6134 -0.0113 -59.4135 59.3852 179.9873 -179.9798 0.0192 0.0008 179.9998 179.9758 -0.0363 -0.002 179.9859 179.9768 -0.0237 -0.006 179.9934 -179.978 0.0275 0.004 -179.9906 0.0038 -179.9976 -179.9957 0.0029 0.0003 179.999 179.9949 -0.0064 -179.995 0.0065 0.0004 -179.9982 179.9922 -0.0064 -0.0025 179.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 9499 LenP2D= 30058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.22D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00766 0.00849 0.01060 0.01213 0.01484 0.01517 0.01541 0.01582 0.01668 0.01751 0.01791 0.01966 0.01969 0.02008 0.02032 0.02043 0.02047 0.02052 0.02060 0.02070 0.02083 0.02094 0.02097 0.02102 0.02115 0.02137 0.02154 0.06864 0.07184 0.07196 0.07239 0.07269 0.09900 0.10593 0.13987 0.14927 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16014 0.16116 0.16398 0.21102 0.22098 0.22919 0.23236 0.23478 0.23511 0.23989 0.24680 0.24949 0.25000 0.25000 0.25003 0.25327 0.26666 0.31663 0.32886 0.33204 0.33626 0.33641 0.33688 0.33742 0.33791 0.33899 0.33955 0.34116 0.34374 0.34387 0.34598 0.34909 0.34947 0.35137 0.35301 0.35349 0.37324 0.38969 0.39359 0.40722 0.41164 0.41480 0.42324 0.43581 0.43962 0.44703 0.44737 0.45129 0.45220 0.45579 0.46285 0.46624 0.47716 0.49108 0.52730 0.63007 0.86524 RFO step: Lambda=-5.25511299D-07. 1 2 3 0.00179094 0.00000165 0.00000000 0.00000060 0.00000015 0.00000015 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 R34 R35 R36 R37 R38 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.69866 2.68657 2.65517 2.76692 2.36932 2.69229 2.61006 1.93151 2.68077 2.67107 2.87175 2.67582 2.68115 2.87220 2.66674 2.66665 2.07278 2.06932 2.06187 2.08492 2.09032 2.09011 2.09000 2.08992 2.08506 2.68755 2.67590 2.65200 2.07351 2.66925 2.06327 2.67873 2.67491 2.06694 2.06725 2.09302 2.09298 2.07843 2.17719 2.04742 2.22887 2.04858 2.00573 2.06939 2.11267 2.10113 2.08729 2.10991 2.08599 1.97015 2.18783 2.12520 2.12096 2.08037 2.08185 2.09238 2.11420 2.07660 2.07115 2.10963 2.10240 1.94361 1.94275 1.94322 1.88039 1.88079 1.86973 1.94055 1.94075 1.94611 1.86766 1.88268 1.88283 2.04895 2.15244 2.08180 2.10591 2.09469 2.08258 2.09537 2.08682 2.10099 2.01354 2.18183 2.08781 2.09451 2.11485 2.07383 2.10097 2.06928 2.11293 2.20740 1.84701 2.22878 1.94355 1.94340 1.83588 1.91135 1.91413 1.91418 3.13546 -0.00649 0.00145 -3.14045 -3.14157 0.00031 1.07106 -1.06768 -3.13989 3.14155 -0.00083 -0.00218 3.13862 3.13848 -0.00343 -0.00102 3.14026 0.00016 -3.14124 -3.14045 0.00133 -0.00041 -3.14141 3.14021 -0.00079 -0.01358 2.08514 -2.11311 3.12901 -1.05546 1.02947 0.00006 3.14146 -3.14087 0.00053 -0.00003 3.14149 3.14091 -0.00075 2.09727 -2.10670 -0.00455 -1.04366 1.03555 3.13771 -3.14148 -0.00047 0.00045 3.14146 -3.14143 0.00023 -0.00023 3.14144 3.14049 -0.00051 -0.00035 -3.14135 -3.14049 0.00110 0.00031 -3.14130 0.00003 -3.14123 3.14103 -0.00022 0.00005 -3.14152 -3.14153 0.00008 -3.14100 0.00027 0.00033 -3.14159 3.14093 -0.00068 -0.00037 3.14120 0.00005 -0.00012 -0.00005 -0.00003 -0.00002 0.00008 0.00003 -0.00004 0.00009 0.00001 -0.00003 0.00000 0.00009 -0.00002 0.00001 0.00005 0.00006 0.00007 0.00003 0.00006 0.00007 0.00007 0.00007 0.00006 0.00006 0.00008 0.00000 -0.00001 0.00004 0.00009 -0.00004 0.00001 0.00013 0.00005 0.00003 0.00008 0.00008 0.00001 0.00006 -0.00014 0.00010 -0.00005 -0.00005 0.00002 0.00002 -0.00004 -0.00004 0.00004 0.00000 0.00006 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00005 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00016 0.00014 0.00002 0.00004 0.00000 -0.00004 -0.00006 0.00005 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00014 -0.00017 0.00003 0.00001 0.00002 -0.00006 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00044 -0.00002 0.00006 -0.00010 -0.00005 -0.00006 -0.00001 0.00005 -0.00008 -0.00002 -0.00007 0.00007 -0.00005 -0.00002 0.00003 0.00007 0.00010 0.00002 0.00005 0.00004 0.00005 0.00004 0.00005 0.00007 0.00008 -0.00008 -0.00013 0.00003 0.00007 -0.00003 0.00003 0.00005 0.00006 0.00003 0.00006 0.00006 0.00000 0.00006 -0.00021 0.00002 0.00012 -0.00013 0.00003 -0.00001 -0.00002 -0.00006 0.00009 -0.00004 0.00009 0.00006 -0.00015 -0.00002 -0.00001 0.00003 0.00008 0.00002 -0.00011 0.00012 -0.00023 0.00012 -0.00019 0.00000 -0.00001 0.00008 0.00008 0.00006 0.00000 0.00001 -0.00014 0.00005 0.00005 0.00004 -0.00019 0.00017 0.00002 0.00006 -0.00003 -0.00003 -0.00010 0.00023 -0.00013 -0.00003 0.00010 -0.00008 0.00000 0.00006 -0.00006 0.00010 -0.00014 0.00004 0.00020 -0.00034 0.00013 -0.00004 -0.00002 -0.00016 0.00003 0.00010 0.00009 0.00057 0.00067 -0.00010 0.00049 0.00007 0.00007 -0.00012 -0.00012 -0.00012 0.00001 0.00002 0.00007 0.00008 -0.00025 0.00034 -0.00031 0.00029 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00028 0.00026 0.00032 0.00027 0.00024 0.00031 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00003 0.00031 0.00038 0.00034 0.00031 0.00038 0.00034 0.00010 0.00010 0.00000 0.00000 -0.00009 -0.00015 0.00002 -0.00004 0.00004 0.00003 0.00002 0.00002 -0.00004 -0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00025 -0.00074 -0.00010 -0.00012 0.00006 0.00020 0.00013 -0.00007 0.00015 0.00013 -0.00002 0.00011 0.00011 0.00004 0.00009 0.00005 0.00005 0.00004 0.00005 0.00008 0.00014 0.00012 0.00014 0.00012 0.00007 0.00007 0.00007 0.00016 0.00006 0.00012 -0.00003 0.00002 0.00019 0.00005 0.00006 0.00012 0.00012 0.00003 0.00008 -0.00025 0.00017 -0.00026 0.00009 0.00003 0.00010 -0.00013 -0.00005 0.00004 0.00002 0.00015 -0.00027 0.00012 0.00003 0.00008 -0.00011 -0.00012 0.00009 0.00003 0.00000 0.00005 -0.00004 0.00001 0.00009 0.00010 -0.00009 -0.00005 -0.00006 0.00010 0.00011 0.00000 -0.00010 -0.00009 -0.00003 -0.00021 0.00014 0.00007 0.00003 0.00007 -0.00011 -0.00010 -0.00004 0.00014 0.00015 -0.00019 0.00005 -0.00008 0.00008 0.00000 0.00003 0.00013 -0.00016 0.00023 -0.00013 -0.00010 0.00011 0.00013 -0.00015 0.00008 -0.00010 -0.00009 -0.00188 -0.00224 -0.00039 -0.00029 -0.00021 -0.00026 0.00030 0.00002 0.00015 -0.00005 -0.00004 -0.00015 -0.00014 -0.00012 -0.00001 -0.00002 0.00009 0.00002 0.00004 0.00006 0.00007 -0.00003 -0.00004 -0.00007 -0.00008 -0.00103 -0.00108 -0.00104 -0.00100 -0.00104 -0.00100 0.00000 -0.00002 0.00010 0.00008 0.00000 -0.00020 -0.00010 -0.00029 -0.00129 -0.00128 -0.00125 -0.00119 -0.00118 -0.00115 -0.00032 -0.00031 0.00002 0.00003 0.00038 0.00057 -0.00001 0.00019 0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00003 0.00005 0.00002 0.00000 -0.00003 0.00010 -0.00030 -0.00011 -0.00005 -0.00004 0.00015 0.00007 -0.00008 0.00019 0.00006 -0.00004 0.00004 0.00018 -0.00001 0.00007 0.00008 0.00012 0.00014 0.00007 0.00013 0.00018 0.00017 0.00018 0.00016 0.00013 0.00016 -0.00001 0.00003 0.00009 0.00019 -0.00006 0.00005 0.00024 0.00011 0.00009 0.00019 0.00019 0.00003 0.00013 -0.00046 0.00018 -0.00014 -0.00005 0.00006 0.00010 -0.00015 -0.00011 0.00013 -0.00002 0.00024 -0.00020 -0.00003 0.00001 0.00006 -0.00007 -0.00003 0.00011 -0.00007 0.00011 -0.00019 0.00007 -0.00018 0.00009 0.00008 -0.00001 0.00002 0.00000 0.00011 0.00012 -0.00014 -0.00005 -0.00004 0.00000 -0.00040 0.00031 0.00009 0.00009 0.00005 -0.00014 -0.00020 0.00019 0.00001 0.00012 -0.00009 -0.00003 -0.00008 0.00014 -0.00005 0.00013 -0.00001 -0.00012 0.00044 -0.00047 0.00003 0.00008 0.00011 -0.00031 0.00011 0.00000 0.00000 -0.00131 -0.00156 -0.00048 0.00020 -0.00014 -0.00019 0.00018 -0.00010 0.00004 -0.00004 -0.00001 -0.00008 -0.00006 -0.00037 0.00033 -0.00033 0.00037 0.00003 0.00005 0.00005 0.00008 -0.00004 -0.00005 -0.00007 -0.00007 -0.00075 -0.00082 -0.00071 -0.00073 -0.00080 -0.00069 0.00001 -0.00002 0.00011 0.00008 -0.00003 -0.00016 -0.00012 -0.00026 -0.00098 -0.00090 -0.00091 -0.00088 -0.00080 -0.00081 -0.00022 -0.00021 0.00003 0.00003 0.00028 0.00042 0.00001 0.00014 0.00007 0.00002 0.00004 0.00000 -0.00006 -0.00004 -0.00003 -0.00002 -0.00002 -0.00004 0.00002 0.00001 0.00000 0.00005 -0.00001 0.00003 -0.00006 -0.00004 -0.00001 0.00001 0.00007 0.00002 0.00002 -0.00003 2.69877 2.68626 2.65506 2.76687 2.36928 2.69244 2.61013 1.93143 2.68096 2.67112 2.87171 2.67586 2.68134 2.87219 2.66681 2.66673 2.07290 2.06946 2.06194 2.08506 2.09050 2.09027 2.09018 2.09008 2.08519 2.68770 2.67589 2.65204 2.07361 2.66943 2.06321 2.67878 2.67515 2.06705 2.06733 2.09321 2.09316 2.07846 2.17732 2.04696 2.22905 2.04844 2.00569 2.06945 2.11277 2.10097 2.08717 2.11004 2.08597 1.97039 2.18763 2.12517 2.12097 2.08044 2.08177 2.09235 2.11431 2.07653 2.07126 2.10945 2.10247 1.94343 1.94283 1.94330 1.88039 1.88081 1.86973 1.94065 1.94087 1.94597 1.86761 1.88265 1.88284 2.04855 2.15275 2.08189 2.10600 2.09474 2.08244 2.09518 2.08701 2.10100 2.01367 2.18174 2.08778 2.09442 2.11499 2.07377 2.10110 2.06928 2.11281 2.20784 1.84654 2.22881 1.94363 1.94350 1.83556 1.91146 1.91414 1.91418 3.13415 -0.00806 0.00097 -3.14025 3.14148 0.00012 1.07124 -1.06778 -3.13986 3.14151 -0.00085 -0.00227 3.13856 3.13811 -0.00310 -0.00134 3.14063 0.00019 -3.14118 -3.14040 0.00141 -0.00045 -3.14146 3.14015 -0.00086 -0.01433 2.08431 -2.11383 3.12828 -1.05626 1.02878 0.00007 3.14144 -3.14077 0.00060 -0.00005 3.14133 3.14079 -0.00101 2.09629 -2.10760 -0.00546 -1.04454 1.03476 3.13690 3.14149 -0.00068 0.00048 3.14150 -3.14115 0.00065 -0.00022 3.14158 3.14056 -0.00049 -0.00030 -3.14135 -3.14055 0.00106 0.00027 -3.14131 0.00001 -3.14127 3.14106 -0.00022 0.00005 -3.14147 -3.14155 0.00011 -3.14105 0.00023 0.00032 -3.14158 3.14100 -0.00066 -0.00035 3.14117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000042 0.006207 0.001791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.048186e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 20 20 20 7 19 16 20 19 13 19 32 8 9 11 8 10 12 9 10 21 22 23 24 25 26 27 28 29 14 15 17 30 18 31 17 18 33 34 35 36 37 1.4281 1.4217 1.4051 1.4642 1.2538 1.4247 1.3812 1.0221 1.4186 1.4135 1.5197 1.416 1.4188 1.5199 1.4112 1.4111 1.0969 1.095 1.0911 1.1033 1.1061 1.106 1.106 1.1059 1.1034 1.4222 1.416 1.4034 1.0973 1.4125 1.0918 1.4175 1.4155 1.0938 1.0939 1.1076 1.1076 1.0999 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 7 16 13 13 19 8 8 9 8 8 10 1 1 9 5 5 6 5 5 7 6 6 7 5 5 5 24 24 25 6 6 6 27 27 28 4 4 14 13 13 17 13 13 18 2 2 17 14 14 16 15 15 16 1 1 3 2 2 2 35 35 36 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 20 19 32 32 9 11 11 10 12 12 9 10 10 6 21 21 7 22 22 7 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 15 15 17 30 30 18 31 31 17 18 18 16 33 33 16 34 34 3 4 4 35 36 37 36 37 37 124.7437 117.3084 127.7046 117.3752 114.9201 118.5673 121.0471 120.3856 119.5928 120.889 119.5182 112.8814 125.3536 121.765 121.5223 119.1966 119.2812 119.8846 121.1349 118.9805 118.6681 120.873 120.4588 111.3608 111.3113 111.3383 107.7386 107.7613 107.1277 111.1851 111.1966 111.5039 107.009 107.8698 107.8785 117.396 123.3257 119.2782 120.6598 120.0171 119.3231 120.0561 119.5658 120.378 115.3676 125.0098 119.6226 120.0066 121.172 118.8214 120.3767 118.5612 121.0621 126.4746 105.8257 127.6997 111.3571 111.3485 105.1879 109.5124 109.6717 109.6744 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0002|-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 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 19 19 7 7 20 20 16 16 16 19 19 32 32 13 13 32 32 9 9 11 11 8 8 11 11 8 8 8 9 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 1 1 10 10 1 1 9 9 4 4 15 15 4 4 14 14 13 13 30 30 13 13 31 31 2 2 18 18 2 2 17 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 7 19 19 16 16 20 20 20 13 13 13 13 19 19 19 19 8 8 8 8 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 9 10 3 4 17 18 35 36 37 14 15 14 15 1 3 1 3 6 21 6 21 7 22 7 22 24 25 26 24 25 26 5 21 5 21 7 23 7 23 27 28 29 27 28 29 5 22 5 22 6 23 6 23 17 30 17 30 18 31 18 31 16 33 16 33 16 34 16 34 14 33 14 33 15 34 15 179.6484 -0.3721 0.0832 -179.9347 180.0015 0.0178 61.3671 -61.1737 -179.9026 179.9975 -0.0476 -0.125 179.8298 179.8218 -0.1964 -0.0582 179.9237 0.0094 -179.9795 -179.9347 0.0764 -0.0236 -179.9895 179.9208 -0.045 -0.7779 119.4696 -121.0726 179.2791 -60.4734 58.9844 0.0033 179.9922 -179.9588 0.0301 -0.0016 179.9942 179.961 -0.0432 120.1649 -120.705 -0.2606 -59.7972 59.3329 179.7773 180.0064 -0.027 0.026 179.9927 -179.9909 0.0132 -0.0131 179.9911 179.937 -0.0292 -0.0198 -179.986 -179.9366 0.0629 0.0175 -179.983 0.0016 -179.9791 179.968 -0.0127 0.0028 -179.996 -179.9967 0.0045 -179.9658 0.0154 0.0188 -180.0 179.962 -0.0392 -0.0211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:11,12,20,14,15,17,18,8,9,10,5,6,13,16,7,19,4,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:37OOO1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s6;s5s7;s6s7;s5;s6;s4;s13;s13;s2;s14s16;s15s16;s1s3s4;s2;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s4;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.745345 0.000000 2.321117 6.584973 0.000000 2.214108 5.580510 2.354336 0.000000 3.613067 11.346443 5.230386 5.822747 0.000000 3.724557 10.726996 4.153635 5.693875 2.438040 0.000000 1.402321 8.990390 2.875255 3.567129 2.401418 2.395002 0.000000 4.155356 11.646471 5.190849 6.322295 1.405091 1.401486 2.760412 0.000000 2.313307 10.052599 4.241619 4.488833 1.400898 2.819898 1.402040 2.430441 0.000000 2.481835 9.336459 2.788767 4.314182 2.824569 1.406386 1.390311 2.434200 2.458861 0.000000 4.810310 12.535639 6.644849 6.958578 1.493921 3.807851 3.773548 2.518442 2.499536 4.318488 0.000000 4.980240 11.350277 4.823112 6.731623 3.808764 1.493420 3.763259 2.515954 4.313312 2.500486 5.033615 0.000000 3.607847 4.148159 2.984838 1.436174 7.219295 6.863653 4.903141 7.625317 5.907607 5.458423 8.387542 7.743213 0.000000 4.613210 3.607901 4.377184 2.430439 8.184925 8.106778 5.990127 8.748950 6.813888 6.714005 9.219645 9.072529 1.414425 0.000000 4.323449 3.714452 2.870958 2.487223 7.817011 7.018822 5.419926 7.986483 6.615529 5.636270 9.113268 7.651769 1.402392 2.447187 0.000000 6.367129 1.378926 5.261422 4.210678 9.967521 9.384904 7.613360 10.279114 8.675517 7.988251 11.160904 10.060531 2.775504 2.413094 2.409989 0.000000 5.921096 2.321305 5.345551 3.708970 9.519641 9.286112 7.270592 10.016173 8.162323 7.881222 10.588503 10.147746 2.422988 1.386935 2.817154 1.412240 0.000000 5.707209 2.473729 4.207806 3.755140 9.214330 8.360186 6.817013 9.365597 8.006867 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4.467692 2.524804 5.230861 3.722892 3.054859 6.265652 5.462404 2.518802 3.754574 3.048717 5.253478 4.963450 4.457592 0.000000 8.662393 1.464192 7.172810 6.548633 12.294977 11.454179 9.863137 12.469871 11.027319 10.082194 13.569768 11.955190 5.139161 4.892325 4.304388 2.450656 3.724290 2.892366 7.342671 0.000000 5.313264 12.947987 6.350014 7.502119 2.175688 2.174260 3.891905 1.096866 3.427794 3.440504 2.759005 2.754760 8.818552 9.921701 9.233467 11.556739 11.227967 10.631651 6.313551 13.512450 0.000000 2.522506 10.090140 4.828448 4.470207 2.190342 3.929651 2.165168 3.439685 1.095039 3.444230 2.773616 5.449498 5.887366 6.559637 6.858228 8.704729 7.961222 8.215060 3.942259 11.018607 4.349459 0.000000 2.799533 8.933721 2.214005 4.165936 3.949448 2.189114 2.177788 3.445379 3.451010 1.091095 5.469105 2.754739 5.144288 6.484409 5.161180 7.597227 7.585577 6.496187 2.785139 9.319302 4.350000 4.336205 0.000000 5.819013 13.682881 7.551926 8.029019 2.179001 4.074027 4.623405 2.659851 3.463965 4.889316 1.103294 5.068844 9.444308 10.297144 10.170978 12.279031 11.683840 11.579969 7.122568 14.461233 2.397326 3.843160 5.962986 0.000000 5.112200 12.802791 7.141490 7.186017 2.180552 4.513129 4.204056 3.288083 2.874376 4.889323 1.106149 5.786896 8.599593 9.298018 9.482058 11.415861 10.693543 10.860802 6.490709 13.690886 3.522529 2.842278 5.958894 1.784512 0.000000 5.101771 12.796469 7.139993 7.175065 2.180804 4.520727 4.198527 3.297483 2.864916 4.890733 1.106036 5.798186 8.590464 9.285206 9.477984 11.408985 10.682402 10.857234 6.483980 13.687977 3.537260 2.824346 5.960418 1.784677 1.779746 0.000000 5.286954 11.455767 4.884763 6.882273 4.514079 2.179048 4.184910 3.286857 4.864487 2.857273 5.790329 1.105980 7.843493 9.189363 7.729516 10.170539 10.257701 8.979172 5.516273 11.683619 3.523944 5.935518 2.809024 5.781609 6.564684 6.329222 0.000000 5.284293 11.442614 4.873787 6.876436 4.516835 2.179160 4.183351 3.290049 4.865358 2.854317 5.793927 1.105937 7.834941 9.182484 7.716754 10.158418 10.248830 8.965079 5.509351 11.667830 3.528882 5.936372 2.803116 5.790188 6.320506 6.575821 1.778168 0.000000 5.941676 12.747415 6.040112 7.829867 4.074933 2.181051 4.614652 2.657995 4.869481 3.463420 5.070685 1.103365 8.935499 10.228150 8.978497 11.421495 11.388035 10.286774 6.474188 13.058288 2.394540 5.950174 3.827183 4.790476 5.779568 5.795409 1.785921 1.785985 0.000000 4.571826 4.548684 4.925199 2.645458 8.030407 8.314570 5.997745 8.767740 6.617514 6.957651 8.926545 9.450800 2.188128 1.097257 3.445287 3.433851 2.163724 3.916293 4.024972 5.852787 9.858957 6.155515 6.809993 9.977146 8.865996 8.849090 9.505588 9.501452 10.420638 0.000000 4.183878 4.672984 2.239008 2.748053 7.562913 6.497589 5.125489 7.569440 6.434697 5.145895 8.954265 7.018080 2.173236 3.438151 1.091836 3.444395 3.922300 2.178781 2.762292 4.964445 8.586102 6.703854 4.354967 9.740663 9.201558 9.200701 6.815058 6.800199 8.118507 4.347693 0.000000 2.243300 6.144838 3.214269 1.022110 5.725515 6.015571 3.663729 6.428610 4.318772 4.696718 6.717996 7.224557 2.100866 2.573690 3.393307 4.786980 3.974058 4.550907 2.035201 7.181114 7.520040 3.987389 4.704791 7.735272 6.744042 6.728543 7.354920 7.351771 8.152828 2.339131 3.756507 0.000000 6.793173 2.565727 6.460587 4.611885 10.396015 10.374631 8.208676 11.003670 8.993679 8.966950 11.376937 11.338621 3.453119 2.180566 3.924112 2.168089 1.093778 3.432785 5.913402 4.026331 12.100505 8.617638 8.596768 12.407858 11.333850 11.320651 11.280173 11.272294 12.375661 2.506979 5.015947 4.677058 0.000000 6.521423 2.794232 4.726547 4.656583 10.021320 8.967008 7.577215 10.057057 8.842350 7.629733 11.380637 9.390859 3.431483 3.912841 2.160875 2.190498 3.448422 1.093941 5.121409 2.591464 11.070145 9.000177 6.801934 12.200295 11.580330 11.579672 9.112585 9.096067 10.494088 5.010098 2.487731 5.509581 4.345687 0.000000 8.582841 2.133490 6.962489 6.552306 12.158136 11.202102 9.723340 12.262744 10.929327 9.856302 13.468897 11.632095 5.190699 5.122690 4.227495 2.774784 4.093205 2.879316 7.234109 1.107579 13.286244 10.983725 9.051076 14.327883 13.678945 13.559155 11.265589 11.391032 12.732775 6.123484 4.756601 7.250943 4.523079 2.386427 0.000000 8.577960 2.133366 6.959364 6.548941 12.150201 11.197128 9.717761 12.255954 10.921902 9.852147 13.459339 11.628643 5.187896 5.120871 4.224229 2.773267 4.092172 2.876327 7.230245 1.107555 13.279144 10.975459 9.048879 14.319928 13.549726 13.666409 11.405451 11.246926 12.727949 6.121810 4.752964 7.247243 4.522901 2.383063 1.809110 0.000000 9.691607 2.048745 8.262733 7.541775 13.343083 12.546213 10.919159 13.548029 12.057491 11.169606 14.594838 13.055046 6.120479 5.716696 5.372182 3.328820 4.433982 3.965243 8.395086 1.099860 14.595635 12.007547 10.416164 15.502840 14.694582 14.691452 12.779587 12.763548 14.158137 6.597417 6.061235 8.114794 4.496123 3.685194 1.804599 1.804609 0.000000 1.0788641 0.1052605 0.0960806 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 9412 LenP2D= 29693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.38D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 218 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -898.769001715552 -898.761775335637 0.007226379916 -899.021458528522 -0.259683192886 -899.047017469130 -0.025558940608 -899.164502107837 -0.117484638707 -899.169800295463 -0.005298187626 -899.170531281500 -0.000730986037 -899.170673568626 -0.000142287126 -899.170678698130 -0.000005129504 -899.170736359694 -0.000057661563 -899.170736361570 -0.000000001876 -899.170736681784 -0.000000320214 -899.170736739114 -0.000000057330 -899.170736762071 -0.000000022957 -899.170736763115 -0.000000001043 -899.170736763180 -0.000000000065 -899.170736763193 -0.000000000013 -899.170736763 17 8.957249403720e+02 -4.897701991841e+03 1.702658892745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53932484e-01 1.06958582e-01 -7.27914496e-02 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 8 8 8 7 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 1 1 1 1 1 1 0.004768173 0.007371230 -0.005179647 0.011403747 0.002236012 -0.001641128 0.006723853 -0.054927075 0.038263580 0.009561854 -0.010307133 0.007061656 -0.004100995 0.004541533 -0.003236231 -0.002924728 -0.001677372 0.001245311 0.004191561 0.011581788 -0.008129640 0.001247090 -0.000161416 0.000109984 -0.005841784 -0.007061012 0.004955507 0.000201052 -0.009890037 0.006943738 -0.008675037 0.007579871 -0.005260388 -0.001897200 -0.010262518 0.007209574 -0.018359465 0.008272430 -0.005616911 -0.004881671 0.001443854 -0.000984742 -0.009894848 -0.008909086 0.006316059 0.004811028 0.009694717 -0.006813810 0.000045746 -0.000113098 0.000085547 0.003649044 -0.002431110 0.001661130 0.007824456 0.059364120 -0.041431669 0.010180658 0.007967634 -0.005622389 -0.006391018 -0.001188548 0.000846546 0.002633249 0.004157737 -0.002930046 -0.001724850 0.001266210 -0.000884513 -0.003065635 -0.002332024 0.001620814 0.000216571 0.004442970 0.000630572 0.000293411 0.000972775 -0.004352026 0.001653681 -0.003650004 -0.000887144 0.001681596 -0.000420285 0.003722644 -0.004352360 0.001035620 -0.000688327 -0.002567818 0.003737904 -0.002597384 0.001829347 0.003423589 -0.002415783 -0.003056825 -0.003645979 0.002541962 0.002947123 0.000712523 -0.000518990 0.001536041 -0.003789770 0.002662360 -0.001250841 -0.009297277 0.000039337 -0.001204359 -0.003220446 0.008723503 0.002790153 -0.006518325 0.004550941 0.059364120 0.010734033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -899.182534798382 -899.182593950362 -0.000059151980 -899.182593552308 0.000000398054 -899.182594133572 -0.000000581264 -899.182594173287 -0.000000039715 -899.182594189178 -0.000000015891 -899.182594189808 -0.000000000630 -899.182594189880 -0.000000000072 -899.182594189860 0.000000000020 -899.182594190 9 8.947863551382e+02 -4.857785386888e+03 1.683225556969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -18.814520 -18.792345 -18.757804 -14.050646 -10.058960 -9.968355 -9.963849 -9.955871 -9.951267 -9.915785 -9.915480 -9.913839 -9.909560 -9.908836 -9.906058 -9.898927 -9.894684 -9.894414 -9.891513 -9.887870 -1.018496 -0.967556 -0.944802 -0.877347 -0.782212 -0.773774 -0.707269 -0.704806 -0.686224 -0.679904 -0.640902 -0.622172 -0.618628 -0.596168 -0.571617 -0.542345 -0.522829 -0.517209 -0.495071 -0.479719 -0.465650 -0.442068 -0.427345 -0.425233 -0.420512 -0.412640 -0.406187 -0.398933 -0.382116 -0.375849 -0.370105 -0.368514 -0.364155 -0.362574 -0.357217 -0.352222 -0.346883 -0.343196 -0.329131 -0.323224 -0.320310 -0.305512 -0.300399 -0.296529 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13228 0.85943 0.94092 0.89322 0.97831 1.22266 1.24739 0.19040 0.42923 0.45826 1.13233 0.85936 0.94521 0.90169 1.03260 1.15942 1.23695 0.25288 0.33641 0.40898 1.13251 0.85919 0.97296 0.85670 1.29349 1.03946 1.05517 0.43217 0.27986 0.34394 1.15908 0.83118 0.82062 0.73984 0.96527 1.05401 1.11821 0.11750 0.27502 0.37522 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0.53930 0.92780 0.87138 0.82737 0.07328 0.15302 0.19808 1.17432 0.81410 0.74588 0.53949 0.91119 0.88412 0.84029 0.01194 0.18425 0.23497 1.17449 0.81430 0.79746 0.15611 0.81737 0.83538 0.81693 0.12758 0.09772 0.12573 1.17435 0.81432 0.74817 0.68715 0.93467 0.81233 0.88820 0.21144 0.11555 0.15176 0.51697 0.24651 0.51261 0.23188 0.50618 0.19074 0.51144 0.26357 0.50797 0.26148 0.50807 0.26181 0.50782 0.25923 0.50785 0.25924 0.51171 0.26719 0.51531 0.25938 0.50689 0.19776 0.48959 0.17867 0.51151 0.23664 0.51528 0.24329 0.51171 0.26683 0.51173 0.26686 0.51306 0.24236 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 31 32 33 34 35 36 37 O O O N 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 H H H H H H -0.352114 -0.265834 -0.265449 -0.455952 0.500531 0.500164 0.404808 -0.649810 -0.565721 -0.475313 -0.810515 -0.811491 0.479014 -0.432510 -0.347574 0.317538 -0.329088 -0.340543 0.236937 -0.537937 0.236519 0.255508 0.303080 0.224990 0.230552 0.230118 0.232949 0.232906 0.221104 0.225311 0.295351 0.331741 0.251849 0.241427 0.221461 0.221414 0.244580 0.00000 8.57884970e-02 1.70355346e-01 -1.14296976e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2181 0.4330 -0.2905 0.5652 -95.1355 -109.3074 -116.6182 -8.8818 6.1590 -9.8142 11.8849 -2.2870 -9.5978 -8.8818 6.1590 -9.8142 7.4051 -20.0748 -58.3353 13.1701 -76.3629 33.6929 11.2269 -8.6433 -26.2337 -8.9775 -11422.6579 -978.0706 -584.0388 -344.1062 272.2377 180.1639 268.2566 -79.1395 285.3182 -2122.4284 -2186.9115 -249.2100 -128.2700 -35.1762 61.4790 0 -899.1825942 6.673E-9 5.665E-5 8.8361081,-1.7003471,-7.1357611,-6.6034327,4.5790859,-7.2966257 C01 [X(C16H17N1O3)] 0.0857885 0.1703553 -0.114297 @ 0.000217390 -0.000046661 -0.000003808 0.000036866 0.000031338 -0.000033838 0.000043734 0.000037939 0.000020074 -0.000060896 0.000128685 -0.000069211 -0.000026724 0.000031431 -0.000031759 -0.000144304 -0.000064594 0.000055406 -0.000016840 0.000108739 -0.000026359 0.000048943 -0.000033907 0.000023996 -0.000069083 -0.000031004 0.000020440 0.000063283 0.000027855 -0.000043475 0.000083516 -0.000024765 0.000008452 0.000055909 0.000061454 -0.000034191 0.000046903 -0.000128440 0.000095761 0.000010545 0.000000460 -0.000000491 -0.000132312 -0.000033828 0.000024674 0.000171240 0.000027381 -0.000014414 -0.000060589 0.000014496 -0.000013653 -0.000026332 -0.000020341 0.000015319 -0.000207428 -0.000084740 -0.000023340 -0.000055458 0.000036520 -0.000017097 -0.000051865 -0.000017745 0.000012960 0.000040295 0.000046116 -0.000035911 -0.000001728 -0.000021891 0.000035147 -0.000041572 -0.000041279 0.000019305 0.000000295 0.000065303 0.000022864 0.000012383 0.000007562 -0.000068228 0.000012208 -0.000062312 -0.000021119 0.000028637 -0.000004795 0.000061668 -0.000060313 0.000020032 -0.000000944 0.000005140 0.000032332 -0.000027872 0.000042095 0.000011409 -0.000004079 0.000007304 -0.000032426 0.000021158 0.000046893 0.000018319 -0.000017844 0.000012553 -0.000024329 0.000018840 -0.000019534 -0.000070656 -0.000029540 -0.000016955 0.000007253 0.000079169 0.000005802 0.000029087 -0.000018063 254.17609999999985 AuxInfo=1/0/N:11,12,20,14,15,17,18,8,9,10,5,6,13,16,7,19,4,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:37OOO1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s6;s5s7;s6s7;s5;s6;s4;s13;s13;s2;s14s16;s15s16;s1s3s4;s2;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s4;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000295169 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:11,12,20,14,15,17,18,8,9,10,5,6,13,16,7,19,4,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:37OOO1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s6;s5s7;s6s7;s5;s6;s4;s13;s13;s2;s14s16;s15s16;s1s3s4;s2;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s4;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30873.inp" -scrdir="/scratch/" chk=000295169-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 000295169 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 16 16 16 14 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 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 2 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 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 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| 0.000160 0.000054 0.034913 0.012272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.047751e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1380.5908327236 234 548 234 72 72 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 37 37 37 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 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:11,12,20,14,15,17,18,8,9,10,5,6,13,16,7,19,4,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:37OOO1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s6;s5s7;s6s7;s5;s6;s4;s13;s13;s2;s14s16;s15s16;s1s3s4;s2;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s4;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.866766 0.000000 2.390059 6.725301 0.000000 2.236022 5.660424 2.365929 0.000000 3.686529 11.549425 5.383937 5.917769 0.000000 3.784374 10.981341 4.285033 5.776635 2.473434 0.000000 1.428072 9.164967 2.985453 3.617326 2.444789 2.434189 0.000000 4.216950 11.875197 5.330540 6.406502 1.418601 1.415986 2.795043 0.000000 2.366004 10.220585 4.363689 4.565061 1.413467 2.835034 1.411175 2.434748 0.000000 2.522449 9.573804 2.911863 4.382579 2.858429 1.418805 1.411131 2.449949 2.465634 0.000000 4.907575 12.736659 6.822115 7.076490 1.519667 3.867098 3.840343 2.558416 2.545637 4.378096 0.000000 5.060606 11.654336 4.960112 6.833113 3.866489 1.519904 3.827459 2.554381 4.354937 2.539307 5.111252 0.000000 3.632575 4.239381 3.022260 1.424697 7.318853 6.979538 4.967780 7.729403 5.981399 5.562332 8.499636 7.889838 0.000000 4.619183 3.685114 4.420079 2.432496 8.249319 8.203278 6.030337 8.824977 6.857089 6.800797 9.289207 9.206577 1.422189 0.000000 4.410467 3.772737 2.953243 2.500320 7.998967 7.222856 5.561635 8.178734 6.760958 5.825040 9.306462 7.888585 1.416024 2.448978 0.000000 6.462107 1.405057 5.383352 4.260752 10.144387 9.611704 7.761868 10.480494 8.817429 8.199222 11.336937 10.335536 2.837516 2.443063 2.453762 0.000000 5.957186 2.385401 5.420762 3.730196 9.616728 9.430163 7.347341 10.133567 8.234138 8.014432 10.684004 10.336731 2.455127 1.403380 2.830474 1.417522 0.000000 5.801997 2.501984 4.312945 3.777371 9.409590 8.597269 6.973718 9.582809 8.160559 7.210869 10.705958 9.188539 2.450270 2.819053 1.412504 1.415503 2.448793 0.000000 1.421669 6.652733 1.253791 1.381183 4.952618 4.467691 2.524804 5.230861 3.722892 3.054858 6.265652 5.462404 2.518802 3.754574 3.048717 5.253479 4.963451 4.457592 0.000000 8.662393 1.464193 7.172810 6.548633 12.294977 11.454179 9.863137 12.469872 11.027319 10.082194 13.569768 11.955190 5.139162 4.892324 4.304388 2.450656 3.724290 2.892366 7.342672 0.000000 5.313264 12.947987 6.350015 7.502119 2.175688 2.174260 3.891905 1.096866 3.427794 3.440505 2.759005 2.754760 8.818551 9.921702 9.233467 11.556740 11.227967 10.631651 6.313551 13.512450 0.000000 2.522506 10.090139 4.828448 4.470207 2.190342 3.929651 2.165167 3.439686 1.095039 3.444230 2.773617 5.449498 5.887365 6.559637 6.858227 8.704729 7.961222 8.215060 3.942258 11.018607 4.349460 0.000000 2.799532 8.933721 2.214005 4.165936 3.949448 2.189114 2.177788 3.445379 3.451010 1.091094 5.469105 2.754739 5.144288 6.484409 5.161179 7.597227 7.585577 6.496187 2.785138 9.319302 4.350000 4.336204 0.000000 5.819013 13.682881 7.551926 8.029019 2.179001 4.074027 4.623404 2.659851 3.463965 4.889316 1.103294 5.068845 9.444307 10.297144 10.170978 12.279032 11.683840 11.579969 7.122568 14.461233 2.397326 3.843160 5.962986 0.000000 5.112200 12.802791 7.141491 7.186017 2.180552 4.513129 4.204056 3.288083 2.874376 4.889324 1.106150 5.786897 8.599593 9.298019 9.482058 11.415861 10.693544 10.860803 6.490709 13.690886 3.522529 2.842279 5.958894 1.784511 0.000000 5.101771 12.796470 7.139994 7.175065 2.180804 4.520727 4.198527 3.297483 2.864916 4.890734 1.106036 5.798186 8.590464 9.285207 9.477984 11.408986 10.682403 10.857235 6.483980 13.687977 3.537261 2.824346 5.960418 1.784677 1.779747 0.000000 5.286954 11.455767 4.884763 6.882273 4.514079 2.179049 4.184910 3.286858 4.864487 2.857273 5.790329 1.105980 7.843493 9.189363 7.729516 10.170540 10.257702 8.979172 5.516272 11.683619 3.523944 5.935518 2.809024 5.781609 6.564684 6.329222 0.000000 5.284293 11.442614 4.873787 6.876436 4.516836 2.179161 4.183351 3.290049 4.865358 2.854317 5.793928 1.105936 7.834941 9.182485 7.716753 10.158419 10.248830 8.965079 5.509351 11.667830 3.528882 5.936373 2.803116 5.790189 6.320507 6.575822 1.778168 0.000000 5.941676 12.747415 6.040112 7.829868 4.074933 2.181052 4.614653 2.657996 4.869481 3.463420 5.070685 1.103365 8.935499 10.228151 8.978497 11.421496 11.388035 10.286774 6.474188 13.058288 2.394540 5.950175 3.827183 4.790477 5.779569 5.795410 1.785922 1.785985 0.000000 4.571826 4.548684 4.925199 2.645457 8.030407 8.314570 5.997745 8.767740 6.617514 6.957650 8.926545 9.450800 2.188128 1.097257 3.445287 3.433852 2.163724 3.916293 4.024972 5.852787 9.858957 6.155515 6.809993 9.977146 8.865996 8.849091 9.505588 9.501452 10.420638 0.000000 4.183879 4.672985 2.239008 2.748054 7.562914 6.497589 5.125490 7.569441 6.434697 5.145895 8.954265 7.018081 2.173237 3.438151 1.091836 3.444395 3.922300 2.178781 2.762292 4.964445 8.586103 6.703854 4.354967 9.740664 9.201559 9.200702 6.815058 6.800199 8.118507 4.347693 0.000000 2.243301 6.144837 3.214270 1.022110 5.725516 6.015571 3.663729 6.428611 4.318773 4.696719 6.717997 7.224558 2.100865 2.573690 3.393307 4.786980 3.974058 4.550907 2.035202 7.181114 7.520041 3.987389 4.704791 7.735273 6.744042 6.728544 7.354921 7.351771 8.152829 2.339130 3.756508 0.000000 6.793174 2.565726 6.460587 4.611886 10.396016 10.374631 8.208677 11.003671 8.993680 8.966950 11.376938 11.338621 3.453119 2.180566 3.924112 2.168089 1.093778 3.432785 5.913403 4.026331 12.100506 8.617638 8.596768 12.407858 11.333851 11.320652 11.280173 11.272294 12.375661 2.506980 5.015948 4.677058 0.000000 6.521423 2.794233 4.726546 4.656583 10.021319 8.967008 7.577214 10.057057 8.842350 7.629732 11.380637 9.390859 3.431483 3.912840 2.160875 2.190498 3.448421 1.093941 5.121409 2.591465 11.070145 9.000176 6.801934 12.200294 11.580330 11.579672 9.112585 9.096067 10.494088 5.010097 2.487730 5.509580 4.345687 0.000000 8.582841 2.133491 6.962488 6.552305 12.158136 11.202101 9.723340 12.262744 10.929327 9.856302 13.468897 11.632095 5.190699 5.122689 4.227495 2.774783 4.093205 2.879315 7.234109 1.107579 13.286243 10.983724 9.051076 14.327883 13.678945 13.559155 11.265589 11.391032 12.732775 6.123483 4.756601 7.250943 4.523079 2.386427 0.000000 8.577960 2.133366 6.959364 6.548941 12.150202 11.197128 9.717761 12.255954 10.921902 9.852147 13.459339 11.628644 5.187897 5.120870 4.224229 2.773268 4.092171 2.876328 7.230245 1.107556 13.279144 10.975459 9.048880 14.319928 13.549726 13.666409 11.405451 11.246926 12.727949 6.121810 4.752964 7.247243 4.522900 2.383064 1.809110 0.000000 9.691606 2.048746 8.262732 7.541775 13.343083 12.546213 10.919159 13.548029 12.057491 11.169606 14.594838 13.055045 6.120480 5.716695 5.372183 3.328820 4.433982 3.965243 8.395086 1.099860 14.595635 12.007547 10.416164 15.502840 14.694582 14.691453 12.779586 12.763548 14.158137 6.597418 6.061235 8.114793 4.496123 3.685194 1.804599 1.804609 0.000000 C16H17NO3 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 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:11,12,20,14,15,17,18,8,9,10,5,6,13,16,7,19,4,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:37OOO1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s6;s5s7;s6s7;s5;s6;s4;s13;s13;s2;s14s16;s15s16;s1s3s4;s2;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;s4;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0788640 0.1052605 0.0960806 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= 11935 NPrTT= 61197 LenC2= 9412 LenP2D= 29693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.38D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 217 217 218 218 218 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -898.790793226867 -898.705882524939 0.084910701929 -899.013650039031 -0.307767514093 -899.020069805348 -0.006419766316 -899.116565863864 -0.096496058517 -899.181393043257 -0.064827179393 -899.182009046066 -0.000616002810 -899.182509340906 -0.000500294840 -899.182545613312 -0.000036272406 -899.182550007354 -0.000004394041 -899.182636438193 -0.000086430839 -899.182636439093 -0.000000000900 -899.182636689009 -0.000000249916 -899.182636796362 -0.000000107353 -899.182636819144 -0.000000022782 -899.182636819859 -0.000000000715 -899.182636819920 -0.000000000061 -899.182636819951 -0.000000000031 -899.182636820 18 8.947861217489e+02 -4.857784769155e+03 1.683225177862e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501163. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 6.34D+02 1.66D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.85D+02 3.18D+00. 111 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 8.61D-01 1.05D-01. 111 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 5.08D-04 2.21D-03. 79 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 6.38D-08 2.77D-05. 16 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 6.74D-12 2.99D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.56D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 541 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.805 -5.774 200.875 0.051 0.066 89.960 522.922 1.235 419.244 0.145 0.316 136.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2295.800S 2018-04-16T18:03:54.000+02:00 -18.81452 -18.79234 -18.75783 -14.05064 -10.05898 -9.96835 -9.96385 -9.95587 -9.95127 -9.91578 -9.91549 -9.91384 -9.90956 -9.90884 -9.90606 -9.89893 -9.89469 -9.89442 -9.89151 -9.88787 -1.01850 -0.96755 -0.94481 -0.87735 -0.78222 -0.77377 -0.70727 -0.70481 -0.68623 -0.67991 -0.64090 -0.62217 -0.61863 -0.59617 -0.57162 -0.54235 -0.52283 -0.51721 -0.49507 -0.47972 -0.46565 -0.44208 -0.42735 -0.42523 -0.42052 -0.41264 -0.40619 -0.39894 -0.38212 -0.37585 -0.37010 -0.36851 -0.36415 -0.36257 -0.35722 -0.35222 -0.34688 -0.34320 -0.32913 -0.32323 -0.32031 -0.30551 -0.30041 -0.29653 -0.28181 -0.27547 -0.24840 -0.23312 -0.23162 -0.21016 -0.20523 -0.17920 -0.04752 -0.04212 -0.03396 -0.01946 0.00974 0.04183 0.05730 0.06137 0.09118 0.09319 0.09756 0.09784 0.09886 0.10671 0.11081 0.13427 0.14074 0.14599 0.15216 0.15452 0.15869 0.16211 0.16614 0.16790 0.16810 0.17167 0.17955 0.18546 0.19184 0.19605 0.20410 0.21308 0.22092 0.23018 0.23580 0.24340 0.24885 0.25296 0.26320 0.26408 0.27063 0.27881 0.28521 0.28808 0.29263 0.29657 0.29845 0.30659 0.30907 0.31485 0.31519 0.33539 0.34414 0.34979 0.35719 0.35834 0.36728 0.36935 0.37454 0.38423 0.38952 0.39327 0.40072 0.40541 0.40753 0.41644 0.41899 0.42637 0.42907 0.43122 0.43785 0.44632 0.45121 0.45743 0.46081 0.47738 0.48154 0.49198 0.49905 0.50117 0.53856 0.54615 0.58244 0.59120 0.59599 0.61673 0.62350 0.63079 0.63890 0.65340 0.66799 0.67091 0.70254 0.72895 0.72960 0.75490 0.77067 0.77958 0.78289 0.80115 0.81451 0.81900 0.84378 0.86765 0.88675 0.90396 0.91263 0.91923 0.92571 0.94495 0.95026 0.96006 0.97053 1.00727 1.01827 1.03148 1.04274 1.04396 1.05673 1.06122 1.07875 1.08217 1.08229 1.09273 1.12913 1.15862 1.16239 1.18158 1.19408 1.23129 1.26309 1.28326 1.29770 1.31385 1.32196 1.39267 1.43773 1.44919 1.51655 1.70813 1.72776 1.79676 22.27309 22.31226 22.38727 22.51213 22.54068 22.54851 22.55925 22.57179 22.62260 22.62963 22.64918 22.69229 22.70443 22.70845 22.77477 22.79882 31.49296 41.51925 41.53540 41.55958 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 31 32 33 34 35 36 37 O O O N 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 H H H H H H -0.352074 -0.265800 -0.265232 -0.455991 0.500489 0.500131 0.405099 -0.649791 -0.565653 -0.475447 -0.810548 -0.811431 0.479159 -0.432553 -0.347501 0.317221 -0.329059 -0.340390 0.236405 -0.537965 0.236538 0.255503 0.303068 0.225004 0.230566 0.230128 0.232948 0.232903 0.221091 0.225324 0.295310 0.331748 0.251846 0.241460 0.221479 0.221433 0.244580 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 20 O O O N C C C C C C C C C C C C C C C C -0.352074 -0.265800 -0.265232 -0.124243 0.500489 0.500131 0.405099 -0.413253 -0.310150 -0.172378 -0.124850 -0.124488 0.479159 -0.207229 -0.052191 0.317221 -0.077213 -0.098930 0.236405 0.149527 0.00000 -7.74578278e-02 -2.08432393e-01 4.74113605e-03 3.38804782e+02 -5.77445250e+00 2.00874582e+02 5.14126821e-02 6.61031174e-02 8.99598383e+01 -41.3615 -25.6502 -3.8093 -0.0012 -0.0006 0.0007 4.5524 9.1031 12.7600 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -41.2989 -25.2150 10.2666 25.5206 51.1837 58.6490 66.4666 101.4176 142.0046 172.4718 182.1391 188.4469 214.7639 232.2038 240.3571 246.8641 271.7782 298.3509 338.6010 373.0639 415.5347 436.7849 447.6605 500.4587 507.2694 520.0958 522.5843 537.4182 569.2107 618.7558 629.1396 638.0544 684.1201 698.8217 704.0762 720.2265 753.7259 813.5521 832.3322 844.2606 866.6765 888.5929 891.1055 918.6540 940.7846 956.2938 964.3085 967.5086 988.0887 990.1093 1001.3216 1015.4492 1040.8281 1047.4459 1050.4830 1112.3766 1118.9779 1132.7347 1148.3782 1158.2466 1175.0312 1185.2044 1224.8458 1260.6271 1281.6391 1301.7551 1312.4311 1377.7498 1379.8577 1395.5086 1397.9907 1421.6778 1429.9515 1436.3316 1454.1901 1466.1435 1468.9987 1470.6610 1473.8414 1484.1697 1486.0609 1499.0164 1512.6102 1595.1199 1599.5069 1621.9236 1632.2548 1672.6007 2959.4085 2977.9601 2979.3548 3046.4535 3057.1160 3058.7477 3085.5077 3086.4815 3121.5658 3123.0138 3124.8172 3149.8001 3159.0545 3171.0859 3190.0340 3194.1230 3546.5721 1.0240 1.0297 3.6957 6.4106 4.9329 6.0510 5.1107 4.0394 4.4383 3.6584 5.1947 3.3454 3.0077 3.8347 1.6675 2.2298 3.1191 5.1295 6.1947 5.3480 3.0886 5.2598 3.1923 4.8234 5.1103 2.9285 2.4596 4.7534 4.2145 6.7685 7.1705 1.4974 3.4660 2.2557 8.7578 3.6776 5.8378 1.2857 1.6221 5.8232 1.3969 1.3195 6.3367 1.3619 1.3658 3.5570 1.3166 2.4385 7.8987 4.6010 2.6337 1.4577 2.5000 1.5422 1.5881 1.2605 1.3382 1.6915 3.3156 1.3529 1.4001 1.2428 2.4946 2.4832 1.2950 3.8622 1.5236 5.4612 5.6209 1.2781 1.2770 3.6875 2.1197 1.1909 2.2071 1.0502 1.0453 1.0460 1.0821 1.3418 1.2734 1.9960 2.6073 5.8282 5.7656 6.4991 6.4537 9.4373 1.0329 1.0371 1.0370 1.1038 1.0977 1.0977 1.0989 1.0991 1.0899 1.0917 1.0994 1.0923 1.0892 1.0948 1.0949 1.0926 1.0760 0.0010 0.0004 0.0002 0.0025 0.0076 0.0123 0.0133 0.0245 0.0527 0.0641 0.1015 0.0700 0.0817 0.1218 0.0568 0.0801 0.1357 0.2690 0.4185 0.4385 0.3142 0.5912 0.3769 0.7118 0.7748 0.4667 0.3958 0.8089 0.8045 1.5268 1.6722 0.3592 0.9558 0.6490 2.5579 1.1240 1.9540 0.5014 0.6621 2.4455 0.6182 0.6139 2.9646 0.6772 0.7122 1.9165 0.7213 1.3449 4.5436 2.6575 1.5558 0.8856 1.5957 0.9969 1.0325 0.9189 0.9873 1.2787 2.5762 1.0693 1.1390 1.0286 2.2050 2.3250 1.2533 3.8561 1.5462 6.1078 6.3056 1.4665 1.4705 4.3913 2.5537 1.4476 2.7498 1.3301 1.3290 1.3330 1.3849 1.7414 1.6569 2.6426 3.5148 8.7372 8.6910 10.0731 10.1306 15.5554 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