Gaussian 09 GINC-KIMIK2099 CBGUSER 000156402 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.13729999999993 0 1 AuxInfo=1/0/N:10,16,15,14,13,11,9,7,8,6,5,12,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OOO1CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;;s5s6;s6;s5;s4;s8s9;s2s3s4;s6;s8;s13;s14s15;s7;s9;s10;s10;s10;s11;s13;s14;s1;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23932.inp" -scrdir="/scratch/" chk=000156402.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156402 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 13 13 14 14 15 15 16 4 25 12 28 12 5 10 12 7 9 7 8 13 17 11 14 11 18 19 20 21 22 15 23 16 24 16 26 27 1.435 0.9726 1.3557 0.9808 1.2262 1.4917 1.551 1.544 1.3952 1.3918 1.4045 1.4152 1.4044 1.0889 1.4045 1.4044 1.3953 1.0846 1.0974 1.0963 1.0956 1.0881 1.3952 1.088 1.3952 1.088 1.3917 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 12 1 1 1 5 5 10 4 4 7 7 7 8 5 5 6 6 6 11 5 5 11 4 4 4 19 19 20 8 8 9 2 2 3 6 6 15 8 8 16 13 13 16 14 14 15 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 28 5 10 12 10 12 12 7 9 9 8 13 13 6 17 17 11 14 14 11 18 18 19 20 21 20 21 21 9 22 22 3 4 4 15 23 23 16 24 24 16 26 26 15 27 27 108.1166 111.9345 107.7073 106.119 110.0243 116.4517 110.8891 105.4779 119.9862 119.9676 120.0462 119.2693 121.4591 119.2715 120.6846 119.7713 119.544 119.2829 119.28 121.437 120.0384 122.8339 117.1277 110.4556 111.1537 112.5955 106.0595 107.2206 109.0725 120.6786 120.4942 118.8272 122.3717 114.6337 122.9936 120.6829 120.5426 118.7745 120.6777 120.5323 118.79 120.0451 119.9414 120.0135 120.0427 119.9479 120.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 28 28 1 1 10 10 12 12 1 1 1 5 5 5 12 12 12 1 1 5 5 10 10 4 4 9 9 4 4 7 7 8 8 13 13 7 7 13 13 7 7 8 8 6 6 14 14 6 6 11 11 5 5 18 18 6 6 23 23 8 8 24 24 13 13 26 26 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 12 12 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 5 10 12 3 4 7 9 7 9 7 9 19 20 21 19 20 21 19 20 21 2 3 2 3 2 3 6 17 6 17 11 18 11 18 5 17 5 17 11 14 11 14 15 23 15 23 9 22 9 22 16 24 16 24 8 22 8 22 16 26 16 26 15 27 15 27 14 27 14 27 178.1184 52.7381 -60.9016 0.0944 179.7554 60.4969 -119.5619 179.4682 -0.5907 -59.9399 120.0013 -60.4338 57.0126 179.733 179.7378 -62.8158 59.9046 56.3015 173.7479 -63.5317 -178.7072 0.9514 -59.6561 120.0025 67.2426 -113.0988 179.9759 -0.1765 0.0348 179.8824 -179.9684 0.1153 -0.0273 -179.9436 -0.0172 -179.8651 179.9914 0.1435 -0.0075 -179.9876 179.9841 0.0039 -179.9968 -0.0016 0.0118 -179.993 0.0149 179.9949 179.9946 -0.0254 -0.0209 179.9984 179.9994 0.0187 0.0025 -179.9779 179.9235 -0.0569 -0.0108 179.9906 179.9939 -0.0047 0.0221 -179.9878 -179.9969 -0.0068 -0.0062 -179.9962 179.9924 0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6653 LenP2D= 22605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.14D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00237 0.00617 0.01055 0.01735 0.01976 0.01985 0.01999 0.02069 0.02088 0.02092 0.02093 0.02096 0.02102 0.02159 0.02166 0.02169 0.02181 0.02245 0.02319 0.04406 0.05485 0.05588 0.06468 0.07436 0.08787 0.14008 0.14886 0.15447 0.15829 0.16000 0.16000 0.16001 0.16009 0.16028 0.16066 0.16262 0.16460 0.17709 0.18651 0.22000 0.22320 0.22598 0.23001 0.23746 0.24420 0.24757 0.25686 0.27450 0.29085 0.30956 0.33577 0.34127 0.34176 0.34593 0.34969 0.35039 0.35044 0.35068 0.35239 0.35261 0.36148 0.38293 0.39219 0.41283 0.41887 0.43679 0.44043 0.44823 0.44992 0.45795 0.45825 0.45948 0.46693 0.47199 0.51142 0.52520 0.87127 RFO step: Lambda=-9.68224814D-08. 1 2 0.00082288 0.00000052 0.00000053 0.00000016 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 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 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 2.76642 1.88391 2.62510 1.88228 2.36817 2.93124 2.91560 2.92117 2.63899 2.71535 2.70891 2.73727 2.71108 2.06897 2.71036 2.70960 2.63505 2.06905 2.08414 2.08336 2.08116 2.07252 2.63989 2.07215 2.63999 2.07250 2.70631 2.07025 2.07038 1.88335 1.91414 1.93902 1.86245 1.86108 1.94268 1.89748 1.95974 2.08780 2.10777 2.08686 2.08102 2.12677 2.07539 2.11423 2.07547 2.09333 2.06813 2.07953 2.13552 2.10237 2.08705 2.09373 1.92556 1.88703 1.94180 1.89625 1.90706 1.90543 2.11375 2.07517 2.09426 2.14047 1.98707 2.15560 2.10715 2.07494 2.10110 2.10610 2.07620 2.10089 2.09970 2.09747 2.08602 2.09850 2.09828 2.08641 -1.61926 2.54338 0.44563 -0.03007 3.10159 -0.09151 3.09214 1.98141 -1.11813 -2.13429 1.04936 -1.05414 1.01728 3.10945 3.11082 -1.10095 0.99122 0.97895 3.05037 -1.14065 2.83018 -0.32144 -1.36107 1.77050 0.79628 -2.35534 -3.10343 0.01975 -0.00339 3.11979 3.10373 -0.04746 0.00418 3.13616 0.00035 -3.12264 3.13896 0.01597 0.00194 -3.14097 -3.13677 0.00351 -3.14140 0.00021 -0.00278 3.13884 -0.00116 3.14104 -3.14139 0.00081 -0.00197 3.14040 3.13825 -0.00257 -0.00188 3.13910 -3.13383 0.00715 0.00046 -3.14142 -3.14116 0.00015 -0.00037 -3.14109 3.14044 -0.00028 0.00116 -3.14130 -3.14016 0.00057 -0.00004 0.00001 -0.00002 0.00000 0.00005 -0.00008 0.00005 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00002 -0.00004 0.00000 0.00004 -0.00004 0.00002 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 0.00002 -0.00001 0.00005 -0.00007 0.00006 0.00002 0.00001 0.00003 0.00003 0.00000 0.00002 0.00001 0.00004 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00004 -0.00002 -0.00002 -0.00009 0.00013 0.00010 -0.00011 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00005 -0.00024 -0.00002 0.00016 0.00001 0.00007 0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00070 -0.00083 -0.00064 -0.00025 0.00006 0.00077 0.00071 0.00081 0.00076 0.00083 0.00077 0.00077 0.00064 0.00074 0.00073 0.00060 0.00069 0.00059 0.00046 0.00055 0.00004 0.00036 0.00002 0.00034 0.00018 0.00051 -0.00017 -0.00019 -0.00012 -0.00013 0.00011 0.00017 0.00005 0.00011 0.00009 0.00010 0.00009 0.00010 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00008 -0.00010 -0.00008 -0.00011 0.00001 -0.00001 0.00002 0.00000 0.00005 0.00007 -0.00002 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00008 -0.00001 0.00007 -0.00001 -0.00002 -0.00026 0.00012 0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00002 -0.00008 0.00000 0.00005 -0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00031 -0.00007 0.00024 -0.00045 -0.00007 0.00035 -0.00031 0.00024 0.00024 -0.00025 0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00005 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00008 -0.00008 -0.00028 0.00015 0.00006 -0.00001 0.00012 -0.00004 -0.00002 0.00009 -0.00007 -0.00003 0.00006 -0.00003 -0.00002 0.00008 -0.00006 -0.00001 0.00007 -0.00006 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00282 0.00254 0.00253 -0.00015 -0.00033 -0.00013 -0.00049 -0.00031 -0.00067 0.00001 -0.00035 0.00075 0.00067 0.00075 0.00054 0.00046 0.00054 0.00052 0.00044 0.00052 -0.00095 -0.00114 -0.00087 -0.00106 -0.00049 -0.00068 -0.00025 -0.00041 0.00010 -0.00006 0.00027 0.00016 -0.00010 -0.00020 -0.00007 0.00009 0.00007 0.00024 0.00004 0.00013 -0.00010 -0.00001 -0.00012 -0.00011 0.00002 0.00004 -0.00003 -0.00005 -0.00013 -0.00015 -0.00002 -0.00001 0.00008 0.00009 0.00007 0.00008 0.00017 0.00019 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00002 -0.00005 -0.00001 -0.00004 0.00004 0.00009 -0.00002 0.00003 -0.00032 0.00018 0.00004 -0.00002 0.00002 0.00005 -0.00001 0.00000 0.00001 0.00004 0.00001 0.00006 -0.00001 0.00002 0.00002 -0.00006 0.00000 0.00005 -0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00029 -0.00010 0.00022 -0.00047 -0.00016 0.00048 -0.00022 0.00012 0.00025 -0.00024 0.00001 0.00002 -0.00005 0.00003 -0.00001 -0.00009 0.00010 -0.00001 0.00000 0.00001 0.00000 0.00013 -0.00013 -0.00051 0.00013 0.00022 0.00001 0.00019 -0.00003 -0.00001 0.00012 -0.00011 -0.00004 0.00007 -0.00003 -0.00003 0.00009 -0.00006 -0.00002 0.00008 -0.00006 0.00000 -0.00003 0.00003 0.00002 -0.00005 0.00003 0.00212 0.00170 0.00189 -0.00040 -0.00027 0.00064 0.00022 0.00050 0.00009 0.00083 0.00042 0.00152 0.00131 0.00149 0.00127 0.00106 0.00123 0.00111 0.00090 0.00107 -0.00091 -0.00077 -0.00085 -0.00071 -0.00031 -0.00017 -0.00042 -0.00060 -0.00001 -0.00019 0.00037 0.00033 -0.00005 -0.00009 0.00001 0.00019 0.00016 0.00034 0.00005 0.00015 -0.00009 0.00000 -0.00016 -0.00012 -0.00001 0.00002 -0.00011 -0.00015 -0.00021 -0.00026 -0.00001 -0.00002 0.00010 0.00008 0.00011 0.00016 0.00015 0.00020 0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00005 -0.00001 2.76638 1.88395 2.62519 1.88227 2.36820 2.93092 2.91579 2.92122 2.63897 2.71537 2.70896 2.73726 2.71108 2.06897 2.71039 2.70961 2.63511 2.06904 2.08416 2.08338 2.08110 2.07252 2.63995 2.07214 2.64004 2.07249 2.70630 2.07026 2.07040 1.88306 1.91403 1.93924 1.86197 1.86092 1.94316 1.89727 1.95986 2.08805 2.10753 2.08686 2.08103 2.12672 2.07543 2.11423 2.07538 2.09343 2.06812 2.07953 2.13553 2.10237 2.08718 2.09360 1.92504 1.88716 1.94202 1.89626 1.90725 1.90540 2.11375 2.07528 2.09416 2.14043 1.98714 2.15557 2.10712 2.07503 2.10103 2.10608 2.07628 2.10083 2.09970 2.09744 2.08605 2.09851 2.09823 2.08644 -1.61713 2.54508 0.44752 -0.03048 3.10132 -0.09087 3.09236 1.98191 -1.11804 -2.13345 1.04978 -1.05262 1.01859 3.11094 3.11209 -1.09989 0.99246 0.98006 3.05127 -1.13957 2.82927 -0.32221 -1.36192 1.76979 0.79597 -2.35551 -3.10385 0.01915 -0.00340 3.11960 3.10411 -0.04713 0.00413 3.13607 0.00036 -3.12245 3.13912 0.01632 0.00198 -3.14083 -3.13686 0.00351 -3.14156 0.00009 -0.00279 3.13886 -0.00127 3.14088 3.14158 0.00055 -0.00198 3.14037 3.13835 -0.00249 -0.00177 3.13925 -3.13368 0.00734 0.00047 -3.14137 -3.14118 0.00016 -0.00035 -3.14110 3.14047 -0.00028 0.00114 -3.14129 -3.14020 0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000017 0.004056 0.000823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.779961e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 13 13 14 14 15 15 16 4 25 12 28 12 5 10 12 7 9 7 8 13 17 11 14 11 18 19 20 21 22 15 23 16 24 16 26 27 1.4639 0.9969 1.3891 0.9961 1.2532 1.5511 1.5429 1.5458 1.3965 1.4369 1.4335 1.4485 1.4346 1.0949 1.4343 1.4339 1.3944 1.0949 1.1029 1.1025 1.1013 1.0967 1.397 1.0965 1.397 1.0967 1.4321 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 12 1 1 1 5 5 10 4 4 7 7 7 8 5 5 6 6 6 11 5 5 11 4 4 4 19 19 20 8 8 9 2 2 3 6 6 15 8 8 16 13 13 16 14 14 15 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 28 5 10 12 10 12 12 7 9 9 8 13 13 6 17 17 11 14 14 11 18 18 19 20 21 20 21 21 9 22 22 3 4 4 15 23 23 16 24 24 16 26 26 15 27 27 107.9079 109.6719 111.0976 106.7103 106.6322 111.3073 108.7177 112.2847 119.6218 120.7665 119.5681 119.2335 121.855 118.9113 121.1366 118.9159 119.9391 118.4952 119.1483 122.3565 120.457 119.5791 119.9617 110.3262 108.1188 111.2567 108.6473 109.2666 109.1728 121.1092 118.8983 119.9925 122.6402 113.8507 123.5065 120.7306 118.8854 120.384 120.6704 118.9575 120.372 120.3041 120.1759 119.52 120.235 120.2225 119.5425 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 25 25 25 28 28 1 1 10 10 12 12 1 1 1 5 5 5 12 12 12 1 1 5 5 10 10 4 4 9 9 4 4 7 7 8 8 13 13 7 7 13 13 7 7 8 8 6 6 14 14 6 6 11 11 5 5 18 18 6 6 23 23 8 8 24 24 13 13 26 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 4 4 4 12 12 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 5 10 12 3 4 7 9 7 9 7 9 19 20 21 19 20 21 19 20 21 2 3 2 3 2 3 6 17 6 17 11 18 11 18 5 17 5 17 11 14 11 14 15 23 15 23 9 22 9 22 16 24 16 24 8 22 8 22 16 26 16 26 15 27 15 27 14 27 14 -92.7765 145.7249 25.533 -1.7231 177.7079 -5.2432 177.1665 113.5262 -64.064 -122.2856 60.1242 -60.3977 58.2859 178.1583 178.2368 -63.0796 56.7928 56.0897 174.7733 -65.3543 162.1575 -18.417 -77.9833 101.4421 45.6232 -134.9513 -177.8134 1.1313 -0.194 178.7508 177.8309 -2.7195 0.2393 179.689 0.0199 -178.9142 179.8494 0.9153 0.1109 -179.9646 -179.7236 0.2009 -179.9892 0.0123 -0.1592 179.8423 -0.0666 179.9683 180.0115 0.0464 -0.1131 179.9314 179.8084 -0.1472 -0.1078 179.8569 -179.5554 0.4094 0.0261 -179.9899 -179.9754 0.0086 -0.021 -179.9709 179.9339 -0.016 0.0662 -179.9835 -179.9179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:10,16,15,14,13,11,9,7,8,6,5,12,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OOO1CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;;s5s6;s6;s5;s4;s8s9;s2s3s4;s6;s8;s13;s14s15;s7;s9;s10;s10;s10;s11;s13;s14;s1;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.663436 0.000000 2.722047 2.263105 0.000000 1.435017 2.442688 2.439188 0.000000 2.363608 2.949621 3.458484 1.491712 0.000000 4.238126 4.600834 5.028151 3.796657 2.432932 0.000000 2.931770 3.540524 3.689886 2.500450 1.395222 1.404475 0.000000 4.930463 5.090973 5.946020 4.300291 2.808579 1.415158 2.432841 0.000000 3.439631 3.656635 4.676254 2.497274 1.391784 2.808806 2.414180 2.432932 0.000000 2.387624 2.948424 3.375268 1.551003 2.586892 5.018872 3.877972 5.180646 2.883643 0.000000 4.594182 4.679464 5.785042 3.780204 2.414120 2.433047 2.788809 1.404518 1.395262 4.276928 0.000000 2.441433 1.355672 1.226246 1.544004 2.500323 4.356913 3.049599 5.060473 3.573176 2.463274 4.728451 0.000000 5.201537 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2.628747 3.980906 4.301123 2.198818 2.898152 5.218972 4.212721 5.214334 2.890155 1.096328 4.201641 3.442046 6.531690 6.524382 7.607710 7.604592 4.686333 2.343739 1.752702 0.000000 3.366225 2.698359 3.822496 2.216281 2.898774 5.222636 4.225438 5.200913 2.860103 1.095643 4.172489 2.753035 6.542502 6.508285 7.612363 7.597738 4.713162 2.288567 1.765428 1.785323 0.000000 5.485180 5.445173 6.730683 4.639813 3.391777 3.425454 3.876741 2.169721 2.143546 4.858418 1.088107 5.616902 4.598361 2.701785 4.863009 4.091403 4.965559 2.414491 5.954459 4.653715 4.612595 0.000000 5.160915 5.646559 5.457684 5.082182 4.092527 2.170013 2.702894 3.425449 4.863963 6.547939 4.598842 5.243184 1.087978 3.876500 2.142779 3.391184 2.479592 5.939995 7.263940 6.871807 6.892014 5.557105 0.000000 6.992814 6.967385 8.069559 6.334873 4.863534 3.425559 4.598659 2.170003 4.092077 6.975650 2.702384 7.122522 3.876575 1.088048 3.391346 2.143013 5.549864 4.746696 8.058941 6.859160 6.833861 2.496828 4.964213 0.000000 0.972595 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13232 0.85942 0.94533 0.91616 1.08043 1.32766 1.04869 0.28418 0.49981 0.32614 1.13227 0.85944 0.95073 0.86252 1.25218 1.21406 1.01453 0.47737 0.42206 0.20134 1.13249 0.85919 0.97568 0.83603 1.03397 1.06622 1.29487 0.33443 0.24084 0.43881 1.17438 0.81377 0.74487 0.52215 0.92439 0.87548 0.75162 0.12727 0.03570 0.00481 1.17429 0.81385 0.75570 0.36494 0.89286 0.93431 0.80612 -0.18159 -0.28356 0.17883 1.17427 0.81373 0.75832 0.38936 0.94004 0.92593 0.78689 -0.13115 -0.23068 0.17921 1.17431 0.81384 0.74912 0.58981 0.92926 0.94200 0.76944 0.12135 0.25129 0.22421 1.17428 0.81377 0.76024 0.38929 0.93886 0.92594 0.78596 -0.09896 -0.26710 0.17229 1.17432 0.81393 0.74867 0.57762 0.93916 0.93212 0.77225 0.07758 0.18085 0.24334 1.17421 0.81422 0.72538 0.71546 0.89927 0.88101 0.94742 0.21279 0.15553 0.26485 1.17434 0.81393 0.75057 0.55621 0.93206 0.93164 0.76815 0.14647 0.13650 0.24561 1.17460 0.81380 0.80921 0.23892 0.76355 0.86297 0.83071 0.17504 0.12125 0.11372 1.17434 0.81398 0.75329 0.54177 0.92995 0.93413 0.76771 0.09640 0.18216 0.24325 1.17434 0.81398 0.75322 0.53673 0.92408 0.93801 0.76908 0.06714 0.20046 0.24548 1.17437 0.81410 0.75500 0.51505 0.93292 0.93077 0.76528 0.05127 0.07997 0.23114 1.17437 0.81410 0.75498 0.51656 0.94595 0.91742 0.76520 0.15596 -0.02752 0.23240 0.51690 0.21507 0.52280 0.22392 0.51412 0.25838 0.51025 0.23421 0.51130 0.24449 0.52016 0.24045 0.51995 0.23261 0.52021 0.23672 0.49567 0.15350 0.52045 0.24487 0.52057 0.24538 0.47648 0.13900 0.4362 1.6280 2.0016 2.6167 -78.2069 -87.4551 -94.6486 6.7228 2.6245 -1.9293 8.5633 -0.6849 -7.8784 6.7228 2.6245 -1.9293 -16.6793 7.0091 20.4681 -27.9917 19.0955 8.3174 27.0971 -14.5765 4.7725 -17.1872 -3465.8073 -843.1813 -364.0765 68.7540 -36.2464 18.3216 10.7511 63.6981 -38.1678 -794.4252 -653.7280 -208.7947 -18.1474 13.8202 -53.4107 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 0 204.13729999999993 AuxInfo=1/0/N:10,16,15,14,13,11,9,7,8,6,5,12,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OOO1CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;;s5s6;s6;s5;s4;s8s9;s2s3s4;s6;s8;s13;s14s15;s7;s9;s10;s10;s10;s11;s13;s14;s1;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.654848 0.000000 2.708468 2.319069 0.000000 1.463925 2.460867 2.469576 0.000000 2.486742 3.127753 3.367724 1.551146 0.000000 4.205448 5.455995 5.354837 3.881482 2.464822 0.000000 2.775007 4.439775 4.153960 2.549039 1.396493 1.433494 0.000000 5.126755 5.435451 5.839137 4.414406 2.863822 1.448503 2.486199 0.000000 3.830407 3.087610 4.086409 2.598275 1.436903 2.846870 2.448520 2.463351 0.000000 2.412965 2.892287 3.633935 1.542871 2.554556 4.783215 3.575520 5.154987 3.184729 0.000000 4.942337 4.376883 5.268474 3.879453 2.457703 2.477413 2.832858 1.434259 1.394408 4.460445 0.000000 2.414139 1.389144 1.253182 1.545818 2.516850 4.814008 3.606881 5.148144 3.099664 2.564923 4.406309 0.000000 5.056248 6.799342 6.408717 5.054633 3.782980 1.434643 2.506767 2.483079 4.281304 5.965370 3.784210 6.026871 0.000000 6.511905 6.763868 7.187081 5.847827 4.297370 2.485428 3.790940 1.433858 3.784588 6.543349 2.512825 6.543082 2.840486 0.000000 6.427174 7.864574 7.624168 6.311603 4.926117 2.461297 3.779946 2.849578 5.123724 7.164321 4.283378 7.219803 1.396972 2.453069 0.000000 7.057262 7.849547 7.966667 6.648537 5.134942 2.852711 4.285999 2.459923 4.923208 7.414973 3.783543 7.443304 2.453872 1.397025 1.432119 0.000000 2.336402 4.911874 4.178513 2.720770 2.151154 2.195490 1.094851 3.481030 3.437751 3.764335 3.927493 3.842062 2.750395 4.676598 4.140912 4.936016 0.000000 4.214816 2.453408 4.039972 2.797378 2.194695 3.941726 3.435875 3.454256 1.094896 3.087318 2.160586 2.940059 5.376189 4.670529 6.193215 5.898114 4.334512 0.000000 2.666611 3.108999 3.666318 2.186078 3.513370 5.782157 4.491852 6.221557 4.186938 1.102878 5.509894 2.788527 6.913115 7.623115 8.161746 8.475122 4.510280 3.960512 0.000000 2.615309 3.945776 4.486046 2.157277 2.795448 4.592356 3.468691 5.087079 3.536692 1.102466 4.614145 3.498453 5.629808 6.409471 6.816223 7.155644 3.546597 3.675078 1.791454 0.000000 3.388234 2.672044 4.089072 2.196673 2.792155 5.007314 4.000281 5.065341 2.885645 1.101301 4.126293 2.875317 6.304690 6.393724 7.378133 7.417309 4.441600 2.488026 1.797430 1.796050 0.000000 5.932389 4.818607 6.008522 4.759261 3.453079 3.469565 3.929585 2.186377 2.162438 5.189704 1.096732 5.116361 4.664895 2.743155 4.925273 4.133395 5.024189 2.489472 6.211088 5.400441 4.658943 0.000000 4.833648 7.121190 6.425353 5.148688 4.124260 2.186418 2.733047 3.473408 4.917249 6.089943 4.660310 6.173771 1.096534 3.937019 2.168754 3.451693 2.519853 5.994982 6.935135 5.688996 6.603361 5.618239 0.000000 7.294017 7.060703 7.748106 6.467683 4.936928 3.475637 4.669085 2.186657 4.132466 7.063773 2.744035 7.043413 3.937203 1.096719 3.451222 2.168828 5.630328 4.834593 8.147540 6.999820 6.753166 2.516891 5.033735 0.000000 0.996921 3.712610 2.147379 2.008590 2.924133 4.509801 3.136494 5.450596 4.220524 3.209745 5.298935 2.335602 5.291281 6.807616 6.652402 7.314998 2.654166 4.590839 3.347118 3.573850 4.099426 6.279378 5.021564 7.597629 0.000000 7.180373 8.870924 8.475505 7.217887 5.902553 3.455424 4.669232 3.945030 6.194495 8.079848 5.378900 8.149851 2.165702 3.438685 1.095529 2.190263 4.848391 7.271457 9.044972 7.668919 8.361527 6.003356 2.502266 4.348212 7.370850 0.000000 8.152325 8.847393 9.010947 7.730239 6.206838 3.948228 5.381574 3.454591 5.902307 8.467245 4.675395 8.495061 3.439459 2.166306 2.190567 1.095600 6.013839 6.827449 9.537122 8.193425 8.422121 4.843234 4.348586 2.503020 8.400077 2.512122 0.000000 4.361416 0.996062 2.403422 3.323964 3.962377 6.174997 5.206524 6.110285 3.859036 3.839364 5.042893 1.963018 7.491381 7.382986 8.524106 8.476627 5.654312 3.195315 3.913406 4.909445 3.627565 5.390118 7.812649 7.627190 4.228978 9.521895 9.447053 0.000000 1.2233115 0.2959069 0.2692139 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6628 LenP2D= 22448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.56D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -727.002072637649 -727.005430678320 -0.003358040672 -727.219552978211 -0.214122299890 -727.145220147294 0.074332830916 -727.313613156654 -0.168393009360 -727.325665207058 -0.012052050404 -727.326038331778 -0.000373124720 -727.326123213250 -0.000084881472 -727.326127176721 -0.000003963471 -727.326230014103 -0.000102837382 -727.326229406517 0.000000607586 -727.326230333090 -0.000000926573 -727.326230383992 -0.000000050903 -727.326230408044 -0.000000024052 -727.326230411391 -0.000000003347 -727.326230411512 -0.000000000121 -727.326230411544 -0.000000000033 -727.326230411505 0.000000000039 -727.326230412 18 7.248295289990e+02 -3.801112673948e+03 1.297530197858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 2818572288 MDV= 2673600829 LenX= 2673600829 LenY= 2673566532 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71631804e-01 6.40489336e-01 7.87495199e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 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 -0.017623455 -0.010603455 -0.013787824 -0.010603433 0.023428279 0.017477417 0.021674310 -0.033471017 -0.010398005 0.026323796 0.015047355 0.008371324 0.001731934 -0.013521710 -0.002326584 0.006925260 -0.009406316 -0.002895643 0.017091732 -0.000662927 -0.001504837 -0.005528919 0.011968603 0.002879942 -0.022079414 0.024063056 0.007277970 -0.003775713 0.005900999 0.006932794 0.016058778 0.012759406 0.000740289 -0.013212744 0.006398763 -0.014220764 -0.016733943 -0.016615879 -0.001400620 -0.023332621 -0.000216390 0.002607515 0.011067655 -0.023637397 -0.005824871 -0.008697680 0.024633587 0.005905066 0.002135756 -0.004265434 -0.002063966 0.006656781 0.002039685 -0.000196486 0.005531974 -0.004347005 0.000013711 -0.004730684 0.001693006 -0.003553400 -0.000142406 0.002199755 0.004554437 -0.004300275 0.004013831 0.001241744 0.004405546 -0.004117319 -0.001457542 0.000173782 0.006075608 0.001166727 0.016377681 -0.006458924 -0.005325029 -0.003615620 -0.005235786 -0.000680816 -0.006324303 0.001195393 0.000892154 0.004546225 -0.008857766 0.005575297 0.033471017 0.011196898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.347958838384 -727.348011798095 -0.000052959711 -727.348010119579 0.000001678516 -727.348012350490 -0.000002230911 -727.348012417283 -0.000000066793 -727.348012449025 -0.000000031742 -727.348012449636 -0.000000000611 -727.348012449819 -0.000000000183 -727.348012449830 -0.000000000011 -727.348012449831 -0.000000000001 -727.348012450 10 7.238102215358e+02 -3.766726306956e+03 1.280873126298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 2818572288 MDV= 2673600829 LenX= 2673600829 LenY= 2673566532 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= 17020 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 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 -18.835422 -18.790606 -18.766206 -10.056247 -9.992404 -9.922848 -9.918914 -9.918695 -9.910178 -9.909789 -9.909537 -9.909255 -9.908779 -9.907974 -9.905546 -9.895323 -1.042790 -0.965801 -0.937368 -0.798004 -0.757164 -0.719099 -0.701900 -0.667776 -0.653025 -0.620566 -0.575147 -0.564477 -0.540144 -0.536137 -0.490943 -0.469298 -0.461946 -0.451681 -0.436575 -0.416184 -0.403387 -0.398207 -0.391139 -0.374202 -0.373082 -0.365490 -0.357928 -0.350629 -0.347475 -0.339852 -0.327057 -0.305482 -0.300619 -0.294776 -0.291428 -0.286775 -0.260840 -0.256499 -0.233064 -0.222610 -0.197512 -0.079130 -0.065793 -0.043841 -0.011703 0.016013 0.043595 0.053067 0.100552 0.104644 0.109068 0.115669 0.120410 0.122479 0.131251 0.135049 0.136993 0.151028 0.164155 0.170539 0.177485 0.182818 0.193594 0.202766 0.209299 0.222079 0.232919 0.243186 0.246537 0.254227 0.263170 0.269234 0.273856 0.284862 0.290194 0.299857 0.310668 0.327979 0.333455 0.346204 0.352062 0.356674 0.360187 0.371405 0.373613 0.376309 0.381147 0.387884 0.396029 0.402110 0.408421 0.412817 0.423636 0.426751 0.434180 0.449830 0.455655 0.472219 0.474931 0.493415 0.503296 0.514891 0.541573 0.558009 0.564402 0.569560 0.580423 0.594826 0.624072 0.631905 0.635291 0.644348 0.668994 0.692132 0.709202 0.736949 0.753273 0.770804 0.783876 0.805597 0.808929 0.822071 0.833639 0.872338 0.885301 0.923769 0.925302 0.940435 0.950107 0.967394 0.968755 0.988586 1.013076 1.029002 1.060283 1.105356 1.114538 1.131358 1.144435 1.156545 1.168763 1.206319 1.222880 1.234704 1.272105 1.294529 1.375681 1.442214 1.476313 1.590815 1.687576 1.778903 22.265043 22.417074 22.479817 22.557752 22.567740 22.584950 22.613882 22.632708 22.684455 22.695175 22.758461 22.766185 22.796771 41.429678 41.513177 41.555276 29.115877 29.117105 29.117462 15.956272 15.959680 15.954226 15.953955 15.953176 15.953973 15.955728 15.954257 15.955592 15.954778 15.954640 15.953041 15.955618 2.503891 2.732220 2.627466 1.492919 1.559077 1.623460 1.592354 1.655126 1.629154 1.678932 1.656780 1.542450 1.340836 1.718523 1.621430 1.370896 1.289032 1.396729 2.238470 1.567314 1.390262 1.411189 1.409702 1.274164 1.767240 1.379748 1.549028 1.163518 1.189922 1.412070 1.395231 1.881812 1.874091 1.888707 1.457416 1.648138 1.870992 1.555642 2.312777 1.247166 1.223857 1.882915 1.802345 1.544646 1.399598 1.594989 1.623940 1.893643 1.442733 1.253261 1.553563 1.478766 1.426856 1.628248 1.156531 1.694135 1.345371 1.624608 1.413733 1.449890 1.384305 1.402891 1.320866 1.372011 1.167153 1.258027 1.232648 1.048155 1.352772 1.604732 1.934049 1.659433 1.402981 1.592942 1.631348 1.368280 1.653494 1.539490 1.891594 1.708513 1.848539 1.650074 1.517181 1.831714 2.168292 1.718462 1.734185 1.763833 1.568833 1.824491 2.076058 2.227536 1.976983 2.058234 2.127870 1.944538 2.432554 1.876735 2.191024 2.374645 1.818628 1.838490 1.849344 2.184856 1.933310 2.744200 2.357896 2.313182 2.147116 2.481996 2.427504 2.809001 2.768045 2.865519 2.689631 2.685964 2.344845 2.159855 2.599386 2.446979 2.587547 2.364925 2.917165 2.678677 2.809564 2.919173 2.936036 2.882153 2.879109 2.885305 3.033908 2.858076 2.905495 2.995633 2.929654 2.803029 2.796853 2.737873 2.648237 2.852657 2.767598 2.641589 2.864311 3.109230 2.934192 2.765451 2.936636 2.904723 2.991617 4.722447 5.200774 5.133598 57.410918 57.401629 57.405242 57.413822 57.400031 57.405591 57.402460 57.383637 57.402155 57.405626 57.400322 57.388652 57.380759 105.854767 105.841831 105.844208 7.238102215358D+02 PT2574.700S 2017-08-31T12:54:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O 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 -0.420141 -0.386509 -0.212532 0.025558 0.544260 0.394078 -0.564634 0.405436 -0.459856 -0.790134 -0.455474 0.096211 -0.436968 -0.422537 -0.249878 -0.249431 0.268031 0.253285 0.227503 0.255541 0.244214 0.239387 0.247439 0.243065 0.350835 0.234681 0.234047 0.384524 0.00000 -9.92285 -9.91891 -9.91869 -9.91018 -9.90979 -9.90954 -9.90925 -9.90878 -9.90797 -9.90555 -9.89532 -1.04279 -0.96580 -0.93737 -0.79800 -0.75716 -0.71910 -0.70190 -0.66778 -0.65302 -0.62057 -0.57515 -0.56448 -0.54014 -0.53614 -0.49094 -0.46930 -0.46195 -0.45168 -0.43657 -0.41618 -0.40339 -0.39821 -0.39114 -0.37420 -0.37308 -0.36549 -0.35793 -0.35063 -0.34747 -0.33985 -0.32706 -0.30548 -0.30062 -0.29478 -0.29143 -0.28677 -0.26084 -0.25650 -0.23306 -0.22261 -0.19751 -0.07913 -0.06579 -0.04384 -0.01170 0.01601 0.04360 0.05307 0.10055 0.10464 0.10907 0.11567 0.12041 0.12248 0.13125 0.13505 0.13699 0.15103 0.16415 0.17054 0.17748 0.18282 0.19359 0.20277 0.20930 0.22208 0.23292 0.24319 0.24654 0.25423 0.26317 0.26923 0.27386 0.28486 0.29019 0.29986 0.31067 0.32798 0.33346 0.34620 0.35206 0.35667 0.36019 0.37141 0.37361 0.37631 0.38115 0.38788 0.39603 0.40211 0.40842 0.41282 0.42364 0.42675 0.43418 0.44983 0.45565 0.47222 0.47493 0.49341 0.50330 0.51489 0.54157 0.55801 0.56440 0.56956 0.58042 0.59483 0.62407 0.63191 0.63529 0.64435 0.66899 0.69213 0.70920 0.73695 0.75327 0.77080 0.78388 0.80560 0.80893 0.82207 0.83364 0.87234 0.88530 0.92377 0.92530 0.94043 0.95011 0.96739 0.96875 0.98859 1.01308 1.02900 1.06028 1.10536 1.11454 1.13136 1.14443 1.15655 1.16876 1.20632 1.22288 1.23470 1.27211 1.29453 1.37568 1.44221 1.47631 1.59082 1.68758 1.77890 22.26504 22.41707 22.47982 22.55775 22.56774 22.58495 22.61388 22.63271 22.68445 22.69518 22.75846 22.76618 22.79677 41.42968 41.51318 41.55528 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13234 0.85942 0.94393 0.92600 1.33406 0.98167 1.12535 0.52141 0.22726 0.40840 1.13235 0.85938 0.95305 0.89103 1.22497 1.16573 1.05878 0.46284 0.38933 0.27303 1.13255 0.85915 0.97667 0.85693 1.06438 1.08276 1.22637 0.37036 0.25188 0.41669 1.17446 0.81384 0.73983 0.56717 0.89483 0.81398 0.80623 0.05676 0.03041 0.05303 1.17440 0.81387 0.75109 0.43357 0.87673 0.86401 0.84222 -0.15897 -0.03193 0.05285 1.17436 0.81380 0.75487 0.44627 0.92378 0.85278 0.82954 -0.09477 -0.07353 -0.00311 1.17435 0.81389 0.74748 0.60141 0.91279 0.86720 0.84010 0.12273 0.26851 0.24459 1.17436 0.81384 0.75617 0.45001 0.92368 0.85308 0.82925 -0.10014 -0.07838 -0.00494 1.17436 0.81400 0.74913 0.56237 0.93788 0.85312 0.82905 0.07949 0.18575 0.19552 1.17424 0.81428 0.72827 0.69205 0.92681 0.87240 0.91604 0.21443 0.14409 0.20016 1.17437 0.81397 0.75055 0.56478 0.92468 0.85790 0.83131 0.11184 0.18782 0.21318 1.17469 0.81383 0.81014 0.26555 0.74948 0.80686 0.86102 0.16420 0.07950 0.14510 1.17439 0.81401 0.75356 0.55047 0.92352 0.85684 0.83083 0.08850 0.20666 0.22058 1.17438 0.81402 0.75315 0.54531 0.91317 0.86394 0.83519 0.06596 0.21564 0.22701 1.17441 0.81414 0.75444 0.53139 0.92949 0.85118 0.82346 0.05725 0.14451 0.16306 1.17441 0.81415 0.75456 0.53310 0.94054 0.84384 0.81928 0.14529 0.08452 0.13102 0.50992 0.20348 0.51390 0.22442 0.50909 0.25868 0.50701 0.24703 0.50958 0.25817 0.51571 0.24883 0.51577 0.24130 0.51591 0.24545 0.47370 0.16150 0.51597 0.25531 0.51601 0.25587 0.46985 0.14172 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 O O O 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 -0.459842 -0.410478 -0.237727 0.049471 0.382151 0.376016 -0.593047 0.383070 -0.380670 -0.682762 -0.430406 0.129625 -0.419363 -0.407789 -0.243332 -0.240720 0.286592 0.261673 0.232233 0.245963 0.232250 0.235458 0.242933 0.238637 0.364801 0.228719 0.228117 0.388426 0.00000 -1.76137500e-01 6.10064606e-01 6.72685929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4477 1.5506 1.7098 2.3512 -83.7587 -91.5625 -90.0458 6.7453 6.0642 7.7396 4.6970 -3.1068 -1.5901 6.7453 6.0642 7.7396 -55.2092 -21.3221 4.3784 -16.7786 16.3825 19.5598 8.3491 6.3472 -14.3405 -5.7213 -3760.6038 -641.3846 -584.6512 36.4094 -44.5091 -93.4299 -80.7947 -40.6629 -93.7890 -810.4556 -723.2917 -203.2180 49.6590 -68.0758 16.4855 0 -727.3480124 4.379E-9 2.625E-5 3.4920713,-2.3098568,-1.1822145,5.0149531,4.5085733,5.7541727 C01 [X(C13H12O3)] -0.1761375 0.6100646 0.6726859 @ 0.000041480 0.000039424 -0.000015735 0.000008339 -0.000001505 -0.000015117 0.000021414 -0.000038360 0.000005944 -0.000104990 -0.000012901 0.000058103 0.000070759 -0.000066692 -0.000068728 -0.000018416 0.000007319 0.000005921 -0.000003383 -0.000020528 0.000036326 -0.000005193 -0.000001869 -0.000012354 0.000033062 0.000012094 -0.000009208 0.000026190 0.000049267 -0.000033122 -0.000015294 0.000007558 0.000007026 -0.000046914 0.000052526 0.000034278 0.000031908 -0.000013008 0.000001454 0.000014340 0.000016226 0.000010470 -0.000021655 0.000002637 0.000012825 -0.000006467 -0.000018663 -0.000017982 0.000008555 0.000006909 0.000001007 -0.000006118 0.000010441 0.000002825 0.000001202 -0.000032232 -0.000001666 -0.000001434 0.000000002 -0.000010751 0.000000860 -0.000017505 -0.000025348 0.000007303 0.000014728 -0.000012949 -0.000005885 -0.000010318 0.000008871 -0.000008469 0.000004651 -0.000012249 -0.000016045 0.000006112 0.000043798 0.000002806 -0.000012232 0.000003643 -0.000002590 0.000004680 0.000000962 -0.000005365 0.000011240 0.000001758 204.13729999999993 AuxInfo=1/0/N:10,16,15,14,13,11,9,7,8,6,5,12,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OOO1CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;;s5s6;s6;s5;s4;s8s9;s2s3s4;s6;s8;s13;s14s15;s7;s9;s10;s10;s10;s11;s13;s14;s1;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000156402 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:10,16,15,14,13,11,9,7,8,6,5,12,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OOO1CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;;s5s6;s6;s5;s4;s8s9;s2s3s4;s6;s8;s13;s14s15;s7;s9;s10;s10;s10;s11;s13;s14;s1;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14412.inp" -scrdir="/scratch/" chk=000156402-Freq.chk nprocshared=8 mem=21GB #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 000156402 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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| 0.000109 0.000038 0.015260 0.004414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.279161e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1034.6949279019 184 432 184 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 204.13729999999993 AuxInfo=1/0/N:10,16,15,14,13,11,9,7,8,6,5,12,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OOO1CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;;s5s6;s6;s5;s4;s8s9;s2s3s4;s6;s8;s13;s14s15;s7;s9;s10;s10;s10;s11;s13;s14;s1;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.654849 0.000000 2.708469 2.319069 0.000000 1.463925 2.460867 2.469576 0.000000 2.486742 3.127754 3.367725 1.551145 0.000000 4.205449 5.455996 5.354838 3.881482 2.464821 0.000000 2.775007 4.439775 4.153960 2.549038 1.396492 1.433494 0.000000 5.126756 5.435451 5.839138 4.414406 2.863822 1.448503 2.486199 0.000000 3.830407 3.087610 4.086410 2.598275 1.436903 2.846870 2.448520 2.463351 0.000000 2.412965 2.892287 3.633935 1.542871 2.554555 4.783214 3.575519 5.154988 3.184728 0.000000 4.942337 4.376883 5.268474 3.879452 2.457704 2.477413 2.832858 1.434258 1.394408 4.460445 0.000000 2.414140 1.389144 1.253183 1.545818 2.516850 4.814008 3.606881 5.148145 3.099664 2.564922 4.406309 0.000000 5.056249 6.799343 6.408718 5.054633 3.782979 1.434643 2.506767 2.483079 4.281304 5.965370 3.784210 6.026871 0.000000 6.511905 6.763868 7.187081 5.847826 4.297369 2.485428 3.790940 1.433857 3.784587 6.543348 2.512824 6.543082 2.840486 0.000000 6.427174 7.864574 7.624168 6.311602 4.926116 2.461296 3.779946 2.849577 5.123723 7.164320 4.283378 7.219803 1.396971 2.453068 0.000000 7.057262 7.849547 7.966667 6.648536 5.134942 2.852710 4.285999 2.459923 4.923207 7.414973 3.783543 7.443304 2.453872 1.397025 1.432119 0.000000 2.336403 4.911874 4.178513 2.720770 2.151153 2.195490 1.094851 3.481031 3.437752 3.764335 3.927493 3.842062 2.750395 4.676597 4.140912 4.936016 0.000000 4.214816 2.453409 4.039973 2.797378 2.194696 3.941726 3.435875 3.454256 1.094896 3.087319 2.160586 2.940059 5.376189 4.670528 6.193214 5.898113 4.334512 0.000000 2.666611 3.108999 3.666318 2.186079 3.513370 5.782157 4.491852 6.221557 4.186938 1.102877 5.509894 2.788528 6.913115 7.623114 8.161745 8.475122 4.510280 3.960512 0.000000 2.615310 3.945776 4.486046 2.157277 2.795448 4.592356 3.468691 5.087080 3.536693 1.102467 4.614146 3.498454 5.629808 6.409470 6.816223 7.155645 3.546597 3.675079 1.791454 0.000000 3.388234 2.672044 4.089072 2.196673 2.792155 5.007313 4.000280 5.065341 2.885645 1.101301 4.126293 2.875316 6.304690 6.393723 7.378132 7.417309 4.441600 2.488026 1.797429 1.796050 0.000000 5.932389 4.818607 6.008523 4.759260 3.453080 3.469565 3.929585 2.186376 2.162438 5.189704 1.096732 5.116362 4.664895 2.743154 4.925273 4.133394 5.024189 2.489472 6.211088 5.400441 4.658943 0.000000 4.833648 7.121191 6.425353 5.148688 4.124259 2.186418 2.733047 3.473408 4.917249 6.089942 4.660309 6.173771 1.096535 3.937019 2.168754 3.451693 2.519853 5.994982 6.935134 5.688996 6.603360 5.618239 0.000000 7.294017 7.060702 7.748106 6.467682 4.936928 3.475637 4.669085 2.186656 4.132466 7.063773 2.744034 7.043413 3.937203 1.096719 3.451222 2.168827 5.630328 4.834593 8.147539 6.999820 6.753165 2.516891 5.033735 0.000000 0.996921 3.712611 2.147379 2.008590 2.924134 4.509802 3.136494 5.450596 4.220524 3.209745 5.298935 2.335602 5.291281 6.807616 6.652401 7.314998 2.654166 4.590840 3.347118 3.573850 4.099426 6.279379 5.021564 7.597629 0.000000 7.180373 8.870925 8.475506 7.217887 5.902553 3.455424 4.669232 3.945030 6.194495 8.079848 5.378900 8.149851 2.165703 3.438685 1.095529 2.190264 4.848391 7.271457 9.044972 7.668920 8.361527 6.003356 2.502266 4.348212 7.370850 0.000000 8.152325 8.847393 9.010948 7.730239 6.206838 3.948228 5.381575 3.454591 5.902307 8.467246 4.675395 8.495062 3.439460 2.166306 2.190567 1.095600 6.013840 6.827448 9.537122 8.193426 8.422121 4.843234 4.348586 2.503020 8.400078 2.512122 0.000000 4.361417 0.996062 2.403422 3.323964 3.962377 6.174998 5.206524 6.110285 3.859037 3.839363 5.042893 1.963018 7.491382 7.382986 8.524106 8.476627 5.654312 3.195316 3.913407 4.909446 3.627565 5.390118 7.812649 7.627190 4.228979 9.521896 9.447054 0.000000 C13H12O3 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 0 204.13729999999993 AuxInfo=1/0/N:10,16,15,14,13,11,9,7,8,6,5,12,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OOO1CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;;s5s6;s6;s5;s4;s8s9;s2s3s4;s6;s8;s13;s14s15;s7;s9;s10;s10;s10;s11;s13;s14;s1;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2233114 0.2959069 0.2692138 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6628 LenP2D= 22448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.56D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -727.040138832825 -727.019736675217 0.020402157608 -727.230869113937 -0.211132438720 -727.166881676177 0.063987437760 -727.329231632232 -0.162349956055 -727.347441532587 -0.018209900355 -727.347866696886 -0.000425164299 -727.348024462634 -0.000157765748 -727.348035082782 -0.000010620148 -727.348039298577 -0.000004215796 -727.348038685605 0.000000612972 -727.348039682802 -0.000000997197 -727.348039761547 -0.000000078745 -727.348039802349 -0.000000040803 -727.348039809096 -0.000000006746 -727.348039809441 -0.000000000345 -727.348039809446 -0.000000000005 -727.348039809487 -0.000000000041 -727.348039809 18 7.238101327569e+02 -3.766726169876e+03 1.280873069408e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137484. IVT= 123054 IEndB= 123054 NGot= 2818572288 MDV= 2673600525 LenX= 2673600525 LenY= 2673566228 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022787. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.32D-15 1.15D-09 XBig12= 5.35D+02 1.31D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 1.10D+02 1.94D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 6.51D-01 7.33D-02. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 1.90D-04 1.17D-03. 64 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 4.75D-08 3.35D-05. 10 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 6.11D-12 3.04D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 1.44D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.476 -9.086 148.652 -6.244 5.710 85.763 418.034 -22.789 332.697 -16.127 25.511 142.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1097.900S 2017-08-31T12:56:46.000+02:00 -18.83544 -18.79062 -18.76621 -10.05626 -9.99241 -9.92284 -9.91891 -9.91869 -9.91017 -9.90979 -9.90953 -9.90925 -9.90877 -9.90797 -9.90554 -9.89532 -1.04280 -0.96581 -0.93737 -0.79800 -0.75716 -0.71910 -0.70190 -0.66777 -0.65302 -0.62057 -0.57515 -0.56448 -0.54014 -0.53614 -0.49095 -0.46930 -0.46194 -0.45168 -0.43658 -0.41619 -0.40339 -0.39821 -0.39114 -0.37420 -0.37309 -0.36549 -0.35793 -0.35063 -0.34748 -0.33985 -0.32706 -0.30549 -0.30062 -0.29478 -0.29143 -0.28678 -0.26084 -0.25650 -0.23306 -0.22261 -0.19750 -0.07913 -0.06579 -0.04383 -0.01171 0.01600 0.04360 0.05306 0.10054 0.10463 0.10907 0.11567 0.12042 0.12248 0.13126 0.13505 0.13699 0.15103 0.16415 0.17054 0.17748 0.18282 0.19360 0.20272 0.20931 0.22209 0.23293 0.24319 0.24654 0.25422 0.26318 0.26922 0.27388 0.28486 0.29020 0.29987 0.31067 0.32799 0.33348 0.34621 0.35207 0.35668 0.36016 0.37141 0.37360 0.37631 0.38108 0.38786 0.39598 0.40210 0.40837 0.41280 0.42363 0.42674 0.43415 0.44982 0.45567 0.47220 0.47492 0.49342 0.50328 0.51491 0.54158 0.55803 0.56444 0.56961 0.58043 0.59481 0.62408 0.63189 0.63531 0.64434 0.66903 0.69214 0.70921 0.73693 0.75328 0.77077 0.78388 0.80557 0.80895 0.82210 0.83364 0.87236 0.88530 0.92377 0.92529 0.94044 0.95008 0.96738 0.96874 0.98859 1.01306 1.02902 1.06030 1.10532 1.11455 1.13135 1.14443 1.15653 1.16882 1.20633 1.22291 1.23468 1.27212 1.29451 1.37567 1.44226 1.47633 1.59079 1.68751 1.77890 22.26504 22.41706 22.47982 22.55775 22.56774 22.58495 22.61389 22.63271 22.68446 22.69518 22.75847 22.76619 22.79678 41.42966 41.51316 41.55527 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 O O O 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 -0.459792 -0.410467 -0.237665 0.049366 0.382421 0.376071 -0.593192 0.383110 -0.380745 -0.682666 -0.430490 0.129446 -0.419440 -0.407839 -0.243361 -0.240676 0.286679 0.261650 0.232223 0.245963 0.232227 0.235479 0.242964 0.238663 0.364809 0.228731 0.228094 0.388439 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 O O O C C C C C C C C C C C C C -0.094983 -0.022028 -0.237665 0.049366 0.382421 0.376071 -0.306513 0.383110 -0.119096 0.027747 -0.195011 0.129446 -0.176476 -0.169176 -0.014630 -0.012582 0.00000 8.62224518e-02 9.18379977e-01 -7.01578614e-02 2.25476232e+02 -9.08601325e+00 1.48652314e+02 -6.24396562e+00 5.71006423e+00 8.57634923e+01 -7.7804 -0.0004 0.0005 0.0007 7.3082 12.1514 33.3187 56.7205 88.6275 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3143 56.7007 88.6221 135.5130 164.5623 188.2453 207.8428 221.8936 257.2213 301.5203 332.1706 343.6337 398.3846 406.9222 411.6303 454.4850 483.7930 513.2827 517.5507 531.6383 573.4338 591.4775 624.1109 654.3972 663.7829 722.4955 760.8154 762.2630 790.4705 791.2310 834.0338 879.5524 886.4091 912.8695 941.0534 946.6563 964.3000 981.5987 993.3445 1022.6367 1044.9554 1060.8278 1077.9972 1129.0472 1144.0981 1170.0593 1172.1565 1177.9707 1232.2823 1251.6318 1273.3764 1285.3376 1347.2904 1360.1105 1389.7488 1408.9431 1422.3845 1433.7642 1457.2814 1463.7493 1471.4995 1511.6550 1580.9115 1602.5466 1632.6502 1641.0424 3007.8525 3111.0908 3120.1535 3122.8494 3124.1881 3126.7050 3143.0343 3152.1108 3156.0426 3162.2449 3473.1784 3504.9520 5.1145 7.8156 5.5528 5.8171 4.9614 3.7217 2.4648 1.1570 4.7320 5.2342 4.2832 2.8049 2.8648 2.0784 3.1107 2.6379 2.5157 6.8086 3.7870 4.8938 4.6949 1.6691 4.1713 4.0480 2.8960 3.7318 3.3606 1.5861 2.8275 3.8640 1.3611 1.7077 2.8739 2.6922 1.8494 2.4743 1.3930 1.3964 1.3474 2.2910 2.7103 2.5751 1.9087 1.7264 2.2318 1.2551 1.1581 1.7448 2.5581 1.5433 1.7763 1.7854 1.8244 1.7509 1.2220 5.3222 2.7560 4.6250 1.2473 1.7176 1.0935 3.5648 7.4705 5.6394 8.9131 7.0694 1.0346 1.1012 1.0859 1.0986 1.0904 1.0885 1.0951 1.0909 1.0954 1.1004 1.0649 1.0640 0.0033 0.0148 0.0257 0.0629 0.0792 0.0777 0.0627 0.0336 0.1845 0.2804 0.2784 0.1951 0.2679 0.2028 0.3105 0.3210 0.3469 1.0569 0.5977 0.8149 0.9096 0.3440 0.9573 1.0213 0.7518 1.1477 1.1461 0.5430 1.0409 1.4253 0.5578 0.7784 1.3304 1.3218 0.9649 1.3064 0.7632 0.7927 0.7833 1.4116 1.7436 1.7074 1.3069 1.2966 1.7212 1.0124 0.9375 1.4265 2.2887 1.4245 1.6970 1.7379 1.9511 1.9083 1.3905 6.2249 3.2852 5.6016 1.5607 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