Gaussian 09 GINC-KIMIK2032 CBGUSER 000221995 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:11,7,14,12,13,5,9,10,3,4,6,8,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,14.1/rA:31O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3;s5;s1s2s5;s6;s6;s7;s9;s10;s12s13;s3;s3;s4;s4;s5;s5;s2;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23641.inp" -scrdir="/scratch/" chk=000221995.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221995 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 16 14 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 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 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 2 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 (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 1 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 7 7 7 9 9 10 10 11 11 11 12 12 13 13 14 8 4 8 21 4 6 15 16 17 18 7 8 19 20 9 10 11 22 23 12 24 13 25 26 27 28 14 29 14 30 31 1.2199 1.4806 1.4014 1.0145 1.5401 1.5031 1.11 1.1104 1.1184 1.1128 1.5352 1.5161 1.1098 1.1077 1.4033 1.4041 1.5244 1.1103 1.1092 1.3977 1.0881 1.3968 1.088 1.0959 1.0957 1.097 1.3981 1.0889 1.399 1.0891 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 4 4 4 6 6 15 2 2 2 3 3 17 7 7 7 8 8 19 3 3 9 5 5 5 11 11 22 1 1 2 6 6 12 6 6 13 7 7 7 26 26 27 9 9 14 10 10 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 8 21 21 6 15 16 15 16 16 3 17 18 17 18 18 8 19 20 19 20 20 9 10 10 11 22 23 22 23 23 2 5 5 12 24 24 13 25 25 26 27 28 27 28 28 14 29 29 14 30 30 13 31 31 120.7702 115.8136 121.8959 111.9343 109.065 109.5722 110.2864 110.9547 104.7708 111.9228 108.974 108.4215 109.6269 110.4413 107.3299 110.6847 109.805 109.8666 109.7257 110.7345 105.9141 120.2902 120.1885 119.5188 111.7172 109.4259 109.5779 110.4435 110.4145 105.0458 120.5379 124.8553 114.5587 120.1209 120.0309 119.846 120.1126 120.0163 119.8709 111.8416 111.9088 110.8619 107.5513 107.184 107.2436 120.2435 119.8235 119.9328 120.2523 119.8407 119.907 119.7517 120.1489 120.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 21 21 21 4 4 21 21 6 6 6 15 15 15 16 16 16 4 4 15 15 16 16 8 8 8 19 19 19 20 20 20 7 7 19 19 20 20 3 3 10 10 3 3 9 9 5 5 5 22 22 22 23 23 23 6 6 24 24 6 6 25 25 9 9 29 29 10 10 30 30 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 4 4 4 4 4 4 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 17 18 3 17 18 1 5 1 5 2 17 18 2 17 18 2 17 18 9 10 9 10 9 10 11 22 23 11 22 23 11 22 23 1 2 1 2 1 2 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 105.1334 -16.283 -132.8035 -61.0631 177.5205 61.0 6.2984 -176.1045 171.6443 -10.7586 65.5991 -173.3616 -55.3003 -172.082 -51.0427 67.0186 -57.9296 63.1097 -178.829 -100.4244 78.993 137.9565 -42.6262 22.3224 -158.2602 178.4708 55.8464 -58.8353 57.1771 -65.4472 179.8711 -58.9268 178.4488 63.7671 -5.2939 177.2282 116.0466 -61.4314 -127.3894 55.1327 179.5284 -1.0132 0.1072 179.5656 -179.4763 0.6701 -0.0545 -179.9081 -60.4972 60.2578 179.9404 61.5442 -177.7009 -58.0182 177.2876 -61.9575 57.7252 -0.1408 179.6964 -179.6002 0.237 0.035 -179.8764 179.8888 -0.0226 0.1205 179.9402 -179.7166 0.1031 -0.0676 -179.8874 179.8438 0.024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6341 LenP2D= 20948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.02D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00147 0.00314 0.00350 0.00444 0.00639 0.00721 0.01520 0.01871 0.02041 0.02074 0.02084 0.02105 0.02109 0.02116 0.02119 0.02120 0.03548 0.03642 0.04097 0.04296 0.04594 0.04860 0.05288 0.05385 0.05462 0.05521 0.05579 0.08362 0.09154 0.09403 0.09540 0.12196 0.12831 0.12872 0.12949 0.15233 0.15991 0.15999 0.16000 0.16000 0.16003 0.16014 0.16018 0.16091 0.21549 0.21955 0.21982 0.22031 0.22052 0.22175 0.22845 0.23449 0.24814 0.25301 0.26654 0.28487 0.29628 0.30112 0.30786 0.32052 0.32241 0.32389 0.32538 0.32571 0.32656 0.32696 0.32796 0.33084 0.34052 0.34154 0.34303 0.34581 0.34929 0.34971 0.35041 0.35077 0.36618 0.41577 0.41619 0.44355 0.45063 0.45304 0.45881 0.46169 0.51031 0.77396 RFO step: Lambda=-8.04861225D-08. 1 2 3 0.00169096 0.00000161 0.00000000 0.00000117 0.00000038 0.00000038 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 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 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 2.40073 2.77519 2.62394 1.93083 2.94325 2.87623 2.09245 2.08845 2.08578 2.09271 2.92486 2.89718 2.09529 2.09464 2.68290 2.68416 2.91485 2.08855 2.09380 2.67349 2.07302 2.66953 2.07414 2.09115 2.09142 2.08856 2.67148 2.07128 2.67396 2.07112 2.07060 2.14138 2.06269 2.07711 1.96650 1.87482 1.88961 1.92380 1.93153 1.87430 1.97082 1.85608 1.91140 1.91756 1.91178 1.89421 1.95641 1.89505 1.92790 1.87434 1.94094 1.86553 2.11250 2.10494 2.06508 1.96027 1.88516 1.90887 1.92924 1.91832 1.85893 2.13402 2.13481 2.01423 2.11033 2.08171 2.09104 2.11135 2.08317 2.08863 1.93663 1.94576 1.93874 1.87955 1.87992 1.88045 2.09697 2.09176 2.09443 2.09685 2.09264 2.09368 2.08578 2.09879 2.09858 1.93882 -0.16545 -2.20898 -1.13414 3.04477 1.00124 0.01152 3.13570 3.08394 -0.07507 1.07550 -3.13888 -1.05967 -3.08565 -1.01684 1.06237 -1.06657 1.00224 3.08145 -1.70367 1.39813 2.48550 -0.69588 0.41473 -2.76665 3.01470 0.88269 -1.13375 0.94692 -1.18508 3.08166 -1.09343 3.05775 1.04131 -0.81003 2.34898 1.26996 -1.85421 -2.97785 0.18116 3.09971 -0.05829 -0.00298 3.12221 -3.10017 0.05089 0.00269 -3.12943 -1.05157 1.04337 3.14089 1.05521 -3.13303 -1.03552 3.10225 -1.08600 1.01151 0.00002 3.13437 -3.12508 0.00927 0.00055 -3.13452 3.13265 -0.00242 0.00328 3.13674 -3.13107 0.00239 -0.00356 -3.13702 3.13151 -0.00195 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-0.00001 0.00000 0.00000 0.00060 0.00054 0.00050 -0.00077 -0.00083 -0.00087 -0.00043 -0.00037 0.00095 0.00100 0.00040 0.00048 0.00046 0.00048 0.00056 0.00054 0.00037 0.00045 0.00043 0.00039 0.00039 0.00034 0.00035 0.00036 0.00037 0.00041 0.00035 0.00044 0.00027 0.00020 0.00029 0.00039 0.00032 0.00042 0.00315 0.00309 0.00328 0.00323 0.00315 0.00309 0.00005 0.00015 0.00004 0.00014 -0.00003 -0.00005 -0.00002 -0.00004 -0.00032 -0.00030 -0.00034 -0.00025 -0.00023 -0.00027 -0.00034 -0.00031 -0.00035 -0.00001 -0.00001 -0.00012 -0.00011 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00004 0.00000 0.00004 0.00000 0.00004 0.00007 -0.00001 -0.00001 -0.00013 0.00009 0.00001 0.00000 -0.00003 0.00002 0.00026 -0.00010 0.00006 -0.00005 0.00003 0.00004 -0.00004 -0.00001 -0.00002 0.00003 0.00001 0.00003 0.00003 0.00001 0.00004 0.00003 0.00001 0.00002 0.00004 0.00001 0.00002 0.00006 0.00005 -0.00002 0.00012 0.00011 -0.00006 -0.00001 -0.00012 -0.00004 -0.00027 -0.00010 0.00009 0.00023 0.00008 -0.00003 -0.00008 -0.00024 0.00010 -0.00013 0.00020 0.00014 0.00005 -0.00002 -0.00003 0.00008 -0.00028 0.00006 0.00006 -0.00003 0.00012 0.00009 -0.00024 0.00015 0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00010 -0.00003 0.00000 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00194 0.00188 0.00192 0.00047 0.00041 0.00045 -0.00044 -0.00009 0.00104 0.00139 -0.00019 -0.00033 -0.00018 -0.00005 -0.00019 -0.00004 -0.00007 -0.00020 -0.00006 -0.00059 -0.00053 -0.00080 -0.00074 -0.00067 -0.00061 0.00034 0.00041 0.00039 0.00070 0.00076 0.00075 0.00061 0.00068 0.00066 -0.00258 -0.00294 -0.00300 -0.00336 -0.00280 -0.00315 0.00028 0.00060 0.00023 0.00054 -0.00033 -0.00017 -0.00027 -0.00011 -0.00028 -0.00027 -0.00034 -0.00054 -0.00053 -0.00061 -0.00038 -0.00038 -0.00045 0.00000 0.00001 -0.00032 -0.00031 0.00009 0.00010 -0.00007 -0.00006 -0.00018 -0.00003 -0.00019 -0.00004 0.00014 -0.00001 0.00013 -0.00002 0.00001 0.00009 0.00000 -0.00003 -0.00013 0.00008 0.00004 0.00000 -0.00004 0.00003 0.00026 -0.00009 0.00012 -0.00007 0.00003 0.00005 -0.00005 -0.00002 -0.00004 0.00004 0.00000 0.00004 0.00002 0.00001 0.00003 0.00002 0.00002 0.00002 0.00004 0.00001 0.00001 0.00006 0.00000 0.00010 0.00014 0.00011 -0.00012 0.00005 -0.00008 -0.00011 -0.00026 -0.00005 0.00009 0.00025 0.00000 -0.00002 0.00008 -0.00023 0.00006 -0.00009 0.00011 0.00005 0.00006 -0.00004 -0.00002 0.00013 -0.00027 0.00004 0.00008 -0.00003 0.00004 0.00008 -0.00016 0.00008 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00017 -0.00004 -0.00002 -0.00004 -0.00001 -0.00006 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00254 0.00242 0.00242 -0.00030 -0.00042 -0.00042 -0.00087 -0.00047 0.00199 0.00239 0.00022 0.00016 0.00029 0.00044 0.00038 0.00050 0.00030 0.00025 0.00037 -0.00020 -0.00014 -0.00047 -0.00040 -0.00031 -0.00025 0.00075 0.00075 0.00083 0.00096 0.00096 0.00104 0.00100 0.00100 0.00108 0.00057 0.00016 0.00027 -0.00013 0.00035 -0.00006 0.00033 0.00075 0.00026 0.00069 -0.00036 -0.00022 -0.00029 -0.00015 -0.00060 -0.00057 -0.00069 -0.00079 -0.00076 -0.00088 -0.00072 -0.00069 -0.00081 -0.00002 0.00000 -0.00044 -0.00043 0.00008 0.00008 -0.00007 -0.00006 -0.00021 -0.00002 -0.00022 -0.00003 0.00018 -0.00001 0.00017 -0.00002 2.40074 2.77528 2.62394 1.93079 2.94312 2.87630 2.09249 2.08845 2.08575 2.09274 2.92512 2.89709 2.09541 2.09457 2.68293 2.68420 2.91480 2.08853 2.09376 2.67354 2.07302 2.66956 2.07416 2.09116 2.09145 2.08858 2.67150 2.07130 2.67400 2.07113 2.07062 2.14144 2.06270 2.07721 1.96664 1.87493 1.88950 1.92384 1.93145 1.87419 1.97056 1.85603 1.91148 1.91780 1.91178 1.89420 1.95648 1.89482 1.92796 1.87425 1.94105 1.86558 2.11255 2.10491 2.06506 1.96040 1.88489 1.90891 1.92932 1.91828 1.85896 2.13410 2.13465 2.01430 2.11033 2.08168 2.09107 2.11136 2.08316 2.08862 1.93680 1.94572 1.93872 1.87950 1.87991 1.88039 2.09699 2.09176 2.09442 2.09685 2.09265 2.09367 2.08577 2.09880 2.09859 1.94137 -0.16303 -2.20656 -1.13444 3.04435 1.00082 0.01065 3.13523 3.08592 -0.07268 1.07571 -3.13872 -1.05938 -3.08522 -1.01646 1.06287 -1.06627 1.00248 3.08182 -1.70388 1.39799 2.48504 -0.69628 0.41442 -2.76690 3.01545 0.88344 -1.13292 0.94789 -1.18412 3.08270 -1.09242 3.05876 1.04239 -0.80947 2.34914 1.27023 -1.85435 -2.97750 0.18110 3.10004 -0.05754 -0.00271 3.12289 -3.10053 0.05067 0.00240 -3.12958 -1.05217 1.04281 3.14020 1.05442 -3.13379 -1.03640 3.10153 -1.08669 1.01071 0.00000 3.13437 -3.12552 0.00885 0.00063 -3.13443 3.13258 -0.00248 0.00307 3.13671 -3.13129 0.00236 -0.00338 -3.13703 3.13168 -0.00197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000014 0.007095 0.001691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.040082e-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 1 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 7 7 7 9 9 10 10 11 11 11 12 12 13 13 14 8 4 8 21 4 6 15 16 17 18 7 8 19 20 9 10 11 22 23 12 24 13 25 26 27 28 14 29 14 30 31 1.2704 1.4686 1.3885 1.0217 1.5575 1.522 1.1073 1.1052 1.1037 1.1074 1.5478 1.5331 1.1088 1.1084 1.4197 1.4204 1.5425 1.1052 1.108 1.4148 1.097 1.4127 1.0976 1.1066 1.1067 1.1052 1.4137 1.0961 1.415 1.096 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 8 4 4 4 6 6 15 2 2 2 3 3 17 7 7 7 8 8 19 3 3 9 5 5 5 11 11 22 1 1 2 6 6 12 6 6 13 7 7 7 26 26 27 9 9 14 10 10 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 8 21 21 6 15 16 15 16 16 3 17 18 17 18 18 8 19 20 19 20 20 9 10 10 11 22 23 22 23 23 2 5 5 12 24 24 13 25 25 26 27 28 27 28 28 14 29 29 14 30 30 13 31 31 122.6921 118.1836 119.0099 112.6721 107.4195 108.2669 110.2255 110.6684 107.3896 112.9197 106.3456 109.5151 109.8678 109.537 108.5304 112.0938 108.5784 110.4605 107.3918 111.2076 106.8867 121.0372 120.6042 118.3206 112.315 108.0117 109.37 110.5373 109.9115 106.5087 122.2702 122.3154 115.4066 120.9127 119.273 119.8076 120.9714 119.3569 119.6695 110.9607 111.4839 111.0815 107.69 107.7115 107.7418 120.1477 119.8489 120.0021 120.1405 119.8994 119.959 119.5065 120.2519 120.2399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D70 D71 D72 8 8 8 21 21 21 4 4 21 21 6 6 6 15 15 15 16 16 16 4 4 15 15 16 16 8 8 8 19 19 19 20 20 20 7 7 19 19 20 20 3 3 10 10 3 3 9 9 5 5 5 22 22 22 23 23 23 6 6 24 24 6 6 25 25 9 9 29 29 10 10 30 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 4 4 4 4 4 4 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 17 18 3 17 18 1 5 1 5 2 17 18 2 17 18 2 17 18 9 10 9 10 9 10 11 22 23 11 22 23 11 22 23 1 2 1 2 1 2 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 111.0864 -9.4796 -126.5654 -64.9813 174.4526 57.3668 0.6598 179.6621 176.6965 -4.3012 61.6214 -179.8444 -60.7145 -176.7949 -58.2607 60.8692 -61.1101 57.424 176.554 -97.6134 80.1067 142.4088 -39.8711 23.7624 -158.5176 172.7294 50.5745 -64.9592 54.2548 -67.9 176.5662 -62.6488 175.1964 59.6626 -46.4114 134.5868 72.7632 -106.2386 -170.6182 10.38 177.6004 -3.3398 -0.1705 178.8893 -177.6266 2.9157 0.1543 -179.3034 -60.2502 59.7809 179.9595 60.4594 -179.5095 -59.3309 177.7457 -62.2232 57.9554 0.0009 179.5861 -179.0539 0.5313 0.0317 -179.5946 179.4876 -0.1386 0.1877 179.7217 -179.3969 0.1371 -0.2038 -179.7379 179.4222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:11,7,14,12,13,5,9,10,3,4,6,8,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,14.1/rA:31O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3;s5;s1s2s5;s6;s6;s7;s9;s10;s12s13;s3;s3;s4;s4;s5;s5;s2;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277977 0.000000 3.745710 2.503373 0.000000 2.790394 1.480597 1.540121 0.000000 2.429126 2.455353 4.684784 3.846956 0.000000 4.847234 3.048612 1.503087 2.522044 5.139511 0.000000 2.791939 3.784041 5.824616 5.013374 1.535245 6.463912 0.000000 1.219851 1.401400 3.475143 2.505818 1.516136 4.248839 2.509982 0.000000 5.202867 3.422778 2.521126 3.449392 4.955918 1.403254 6.253832 4.429492 0.000000 5.902324 3.966214 2.520531 3.256498 6.201382 1.404056 7.604376 5.301962 2.425287 0.000000 4.305056 4.984494 7.101579 6.336662 2.532361 7.541639 1.524427 3.869907 7.129954 8.656913 0.000000 6.469919 4.529159 3.805216 4.647575 5.889789 2.427166 7.238226 5.582139 1.397690 2.796475 7.924356 0.000000 7.042235 4.950504 3.804086 4.505546 6.966787 2.427015 8.428753 6.294104 2.796273 1.396828 9.317859 2.419250 0.000000 7.290758 5.189701 4.309111 5.082603 6.833217 2.806057 8.269023 6.417410 2.424154 2.424292 8.988730 1.398059 1.398956 0.000000 4.386058 3.445427 1.109971 2.172738 5.667360 2.155970 6.722978 4.346103 3.341177 2.725076 8.067437 4.513350 4.078907 4.810986 0.000000 3.483628 2.744250 1.110415 2.179632 4.462371 2.164740 5.415443 3.329731 2.649602 3.417404 6.692991 4.033579 4.572854 4.821432 1.758844 0.000000 2.352444 2.126014 2.186341 1.118448 4.084469 3.479747 4.977499 2.585220 4.414812 4.201306 6.419255 5.683142 5.518297 6.149635 2.451851 2.537990 0.000000 3.638973 2.114700 2.192619 1.112850 4.503453 2.752705 5.758778 3.284947 3.852225 2.989385 7.010303 4.836503 4.182503 4.975006 2.565927 3.107589 1.797461 0.000000 3.115911 2.749385 5.196173 4.174619 1.109830 5.502760 2.177913 2.160149 5.375478 6.380631 2.760481 6.156135 7.047621 6.949610 6.175753 5.180614 4.496033 4.581940 0.000000 3.181679 2.718831 4.641174 4.120268 1.107716 4.842676 2.177121 2.171377 4.371996 5.965485 2.774418 5.184553 6.580186 6.243533 5.702823 4.335264 4.561568 4.813218 1.770011 0.000000 3.190006 1.014528 2.801723 2.128287 2.627216 2.812431 4.121292 2.120293 2.920933 3.653987 5.089784 3.816918 4.400766 4.472468 3.834274 3.116092 3.018081 2.486990 2.734850 2.563044 0.000000 2.653643 4.054630 6.138553 5.134109 2.173397 6.936885 1.110320 2.719294 6.926512 8.003300 2.176944 7.977848 8.925370 8.917007 6.934129 5.813157 4.901804 5.803732 2.545396 3.092815 4.564247 0.000000 2.756656 4.047166 5.696713 5.108267 2.174530 6.440631 1.109211 2.745083 6.191672 7.689460 2.175739 7.261649 8.570568 8.385212 6.538866 5.097511 4.984261 6.002924 3.094666 2.535504 4.471072 1.761413 0.000000 4.754482 3.319970 2.729294 3.592635 4.419317 2.163623 5.567086 4.016723 1.088066 3.413119 6.414531 2.156644 3.884312 3.408274 3.644219 2.420527 4.417273 4.253497 5.012366 3.739692 2.931491 6.322305 5.382075 0.000000 6.032500 4.258605 2.727659 3.253565 6.648853 2.164135 8.014978 5.586002 3.412840 1.087998 9.163655 3.884464 2.156079 3.408635 2.575845 3.761214 4.027265 2.750581 6.789054 6.576669 4.139737 8.277461 8.118852 4.314799 0.000000 4.749593 5.182154 7.491967 6.583225 2.809144 7.844216 2.183600 4.201258 7.479645 8.839627 1.095946 8.180050 9.435653 9.135756 8.472857 7.230158 6.722940 7.106682 2.582580 3.148387 5.200042 2.547743 3.099390 6.884538 9.317255 0.000000 4.808315 5.174027 7.131075 6.561157 2.808161 7.404345 2.184231 4.216917 6.798767 8.552146 1.095681 7.476460 9.095603 8.611248 8.149635 6.664661 6.782531 7.268610 3.124485 2.597534 5.114923 3.101078 2.550209 6.026147 9.173115 1.768006 0.000000 4.887367 5.898890 7.934922 7.177912 3.489297 8.476897 2.172167 4.676216 8.078782 9.632101 1.096987 8.916641 10.340597 10.017367 8.852452 7.449421 7.137842 7.895245 3.771992 3.781699 6.096231 2.511336 2.508492 7.305837 10.112152 1.764897 1.765360 0.000000 6.988428 5.159627 4.676728 5.488186 6.121893 3.412735 7.384542 6.049420 2.157116 3.885396 7.894858 1.088927 3.406538 2.158615 5.443595 4.720271 6.499134 5.767478 6.408241 5.266942 4.392199 8.230827 7.381608 2.480746 4.973383 8.173968 7.310526 8.865808 0.000000 7.912195 5.807547 4.675691 5.273217 7.881368 3.412995 9.366116 7.186266 3.885336 2.156639 10.251072 3.406351 1.089064 2.159260 4.795564 5.527228 6.241372 4.771040 7.874314 7.547128 5.274984 9.810557 9.558874 4.973370 2.480610 10.303748 10.059507 11.287194 4.306274 0.000000 8.300561 6.165760 5.396818 6.133667 7.668585 3.893763 9.107243 7.375506 3.409942 3.409572 9.712425 2.159907 2.160185 1.087708 5.877687 5.888575 7.212793 5.970706 7.716109 7.018125 5.379381 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5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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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 1.13242 0.85928 0.96933 0.83556 1.25866 1.12105 1.03874 0.40743 0.26341 0.34875 1.15919 0.83113 0.82402 0.71957 0.96794 0.98036 1.15558 0.11750 0.17836 0.45255 1.17424 0.81416 0.72290 0.68447 0.89140 0.90548 0.89083 0.13799 0.17292 0.15646 1.17433 0.81427 0.73077 0.63593 0.87576 0.84362 0.90657 0.11758 0.13962 0.15258 1.17424 0.81417 0.72485 0.64293 0.88913 0.88356 0.91692 0.12485 0.15075 0.20522 1.17438 0.81398 0.75823 0.36865 0.87110 0.91135 0.81305 -0.07083 -0.17759 0.04702 1.17427 0.81432 0.72483 0.59713 0.85107 0.89482 0.91748 0.07621 0.09114 0.19489 1.17453 0.81411 0.79243 0.22700 0.85092 0.89612 0.74980 0.04129 0.07571 0.13504 1.17437 0.81403 0.75242 0.53359 0.88747 0.91446 0.82802 0.23587 0.06602 0.24350 1.17436 0.81404 0.75212 0.53416 0.87536 0.93417 0.82235 0.09569 0.20935 0.19546 1.17422 0.81435 0.72557 0.67663 0.91324 0.88886 0.91922 0.20633 0.16026 0.22023 1.17439 0.81412 0.75649 0.50621 0.87097 0.93529 0.81375 0.04189 0.15379 0.16057 1.17439 0.81412 0.75654 0.50819 0.88648 0.91512 0.81855 0.17066 -0.02694 0.21105 1.17438 0.81415 0.75507 0.51976 0.88197 0.92382 0.81702 0.12969 0.07078 0.15968 0.51018 0.27495 0.51026 0.26183 0.50173 0.24204 0.51306 0.26329 0.50789 0.25992 0.50999 0.27204 0.49940 0.19053 0.51011 0.26651 0.51168 0.27363 0.51994 0.22876 0.52005 0.23751 0.51506 0.27582 0.51545 0.27759 0.51452 0.26123 0.51958 0.24995 0.51946 0.25059 0.51945 0.24658 2.2614 2.2415 1.0825 3.3630 -87.8496 -83.2050 -84.7864 -8.2822 1.5061 -2.1235 -2.5693 2.0753 0.4940 -8.2822 1.5061 -2.1235 51.6681 -1.1804 -13.2848 40.5387 24.6645 24.9285 3.4820 -2.9097 -4.9701 1.7777 -4706.6841 -931.4536 -277.4352 24.0459 122.6208 43.9584 -17.0392 21.8316 1.4478 -973.6108 -846.2343 -206.2752 -12.3507 3.2878 2.0659 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 0 174.13449999999995 AuxInfo=1/0/N:11,7,14,12,13,5,9,10,3,4,6,8,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,14.1/rA:31O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3;s5;s1s2s5;s6;s6;s7;s9;s10;s12s13;s3;s3;s4;s4;s5;s5;s2;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329292 0.000000 3.885675 2.522703 0.000000 2.864626 1.468569 1.557500 0.000000 2.459027 2.470859 4.787542 3.864092 0.000000 4.963409 3.061600 1.522034 2.563181 5.194955 0.000000 2.982437 3.674882 5.611260 4.941329 1.547772 6.086307 0.000000 1.270412 1.388528 3.551175 2.507487 1.533124 4.290473 2.555600 0.000000 5.293030 3.434214 2.561343 3.486537 5.011395 1.419727 5.692964 4.462677 0.000000 6.032783 3.982252 2.556436 3.324634 6.217487 1.420394 7.276293 5.332382 2.438542 0.000000 4.423645 4.955779 7.013983 6.323241 2.566669 7.312489 1.542470 3.926862 6.761277 8.436867 0.000000 6.545706 4.535631 3.863875 4.698600 5.893873 2.465941 6.592350 5.589203 1.414751 2.820611 7.447917 0.000000 7.157045 4.963370 3.859211 4.578170 6.949736 2.465414 8.001491 6.305744 2.821151 1.412653 8.998910 2.443599 0.000000 7.383330 5.199469 4.375498 5.150443 6.809671 2.854111 7.701673 6.419716 2.451320 2.450549 8.552561 1.413688 1.414997 0.000000 4.541336 3.443173 1.107278 2.164355 5.764366 2.169776 6.583537 4.419919 3.393413 2.744190 8.026545 4.585522 4.125662 4.882053 0.000000 3.631440 2.772916 1.105160 2.173991 4.630592 2.173795 5.161389 3.445049 2.690333 3.443975 6.604215 4.093541 4.623516 4.886967 1.782948 0.000000 2.370225 2.070584 2.193750 1.103750 4.053926 3.508915 4.979135 2.538208 4.416093 4.290229 6.433651 5.704873 5.606306 6.210441 2.483143 2.489929 0.000000 3.679694 2.114147 2.192206 1.107414 4.485755 2.819652 5.743746 3.257085 3.927405 3.088704 7.028999 4.936611 4.296866 5.092293 2.497277 3.090207 1.794867 0.000000 2.840656 3.080235 5.548645 4.401689 1.108781 5.993653 2.172216 2.143847 5.933130 6.882042 2.751776 6.761231 7.608499 7.556323 6.456441 5.511784 4.496161 4.841970 0.000000 3.352437 2.547794 4.779808 4.013678 1.108437 4.851987 2.196281 2.192849 4.486840 5.789803 2.847455 5.159539 6.327185 6.049952 5.828634 4.724139 4.478579 4.526187 1.781021 0.000000 3.230220 1.021750 2.884097 2.148963 2.590197 2.885832 3.866934 2.085195 3.009881 3.689331 4.943188 3.876389 4.425167 4.507646 3.879237 3.229372 2.991199 2.504824 3.213486 2.215453 0.000000 2.627417 4.018486 5.841056 5.098453 2.162170 6.559327 1.105214 2.703366 6.330509 7.775222 2.190166 7.365198 8.640027 8.461356 6.705144 5.328062 4.892097 5.942496 2.531434 3.089215 4.452007 0.000000 3.283343 3.730122 5.252464 4.891875 2.181926 5.651516 1.107990 2.839566 5.098854 6.935108 2.184248 6.002483 7.626366 7.222317 6.243838 4.653937 5.006932 5.800479 3.088135 2.525282 3.875279 1.773439 0.000000 4.838191 3.346336 2.763551 3.619856 4.532516 2.177639 4.954821 4.076313 1.096997 3.433429 6.038768 2.178960 3.918047 3.443337 3.697861 2.458292 4.386348 4.316000 5.555470 4.102565 3.060469 5.573956 4.229376 0.000000 6.188703 4.290602 2.756698 3.335813 6.679205 2.179639 7.814849 5.634956 3.434482 1.097589 9.041745 3.918156 2.176071 3.442508 2.568185 3.779894 4.156749 2.851730 7.242641 6.373797 4.176228 8.204606 7.563408 4.341942 0.000000 4.635094 5.303315 7.559365 6.671381 2.833794 7.918374 2.196578 4.212755 7.496217 8.960110 1.106590 8.187617 9.548123 9.195941 8.536786 7.249421 6.715473 7.271944 2.562529 3.227898 5.327830 2.548514 3.109145 6.862678 9.482631 0.000000 5.036532 5.075262 7.104386 6.504000 2.838157 7.169259 2.203289 4.294585 6.473780 8.223404 1.106731 6.967330 8.620121 8.048149 8.170549 6.763502 6.793246 7.142258 3.102520 2.671273 4.837583 3.117376 2.559719 5.811448 8.916253 1.787089 0.000000 5.065214 5.823800 7.699347 7.125126 3.529327 8.040459 2.197069 4.743010 7.413136 9.239820 1.105218 8.109115 9.809641 9.297476 8.693059 7.161428 7.165721 7.912862 3.775151 3.854087 5.867313 2.542475 2.525639 6.584910 9.872777 1.786112 1.786571 0.000000 7.044488 5.167100 4.738551 5.535564 6.125349 3.455067 6.637729 6.051297 2.178643 3.916652 7.325969 1.096075 3.438576 2.179335 5.524863 4.785981 6.504616 5.867780 7.028114 5.315642 4.459282 7.490501 5.967634 2.505605 5.014179 8.136749 6.741248 7.900878 0.000000 8.033325 5.825002 4.732483 5.353696 7.851402 3.454835 8.980118 7.196148 3.917111 2.177230 9.952122 3.437999 1.095991 2.179981 4.838091 5.579469 6.351092 4.891818 8.429328 7.218977 5.290609 9.612868 8.659250 5.013971 2.502287 10.446450 9.553440 10.799357 4.346266 0.000000 8.386744 6.177810 5.471182 6.207267 7.627508 3.949820 8.498834 7.370460 3.445380 3.444293 9.223529 2.181716 2.182768 1.095716 5.958121 5.963419 7.279499 6.097439 8.342765 6.780945 5.410633 9.323407 8.017491 4.349355 4.347756 9.866235 8.618711 9.959055 2.513787 2.514143 0.000000 1.1487733 0.3017202 0.2559400 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6376 LenP2D= 21020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.11D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.339073001803 -596.353590350433 -0.014517348630 -596.553350634685 -0.199760284252 -596.441214538331 0.112136096354 -596.647418042131 -0.206203503800 -596.664236813223 -0.016818771092 -596.664599971802 -0.000363158579 -596.664701510528 -0.000101538726 -596.664718264235 -0.000016753706 -596.664811010460 -0.000092746225 -596.664810922164 0.000000088296 -596.664811293343 -0.000000371179 -596.664811323945 -0.000000030603 -596.664811360538 -0.000000036593 -596.664811361977 -0.000000001439 -596.664811362021 -0.000000000045 -596.664811362052 -0.000000000030 -596.664811362 17 5.940753707382e+02 -3.065832879511e+03 1.036278521500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.89708438e-01 8.81868193e-01 4.25878379e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 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 -0.032855417 -0.053079629 -0.028957167 0.001592569 -0.013021072 -0.006660413 -0.000432127 -0.008533366 -0.010890654 -0.008330636 -0.007040312 0.006602149 -0.006252776 0.005223229 0.000696114 -0.005111298 -0.006890175 -0.007065027 -0.002171103 -0.005382779 -0.002088622 0.041569335 0.042531086 0.030381164 -0.003311327 0.002268741 -0.001822130 0.001229260 -0.002959260 0.002457692 -0.005586011 0.001386347 -0.001391932 -0.001151365 0.011452601 -0.002897971 0.008344322 -0.002873479 0.007140668 0.006479040 0.007477501 0.002402563 -0.000179228 -0.000074061 0.003413916 -0.001062883 0.000685297 0.004040040 0.001477739 0.010676212 0.003004435 0.000029417 0.000346294 -0.003568649 0.000355195 -0.001059649 -0.000422910 0.001499414 -0.000073490 -0.000710780 -0.000908325 0.007401071 0.003269724 0.002161197 0.002362352 -0.000487365 0.000766689 0.000717632 0.001812393 -0.004273321 0.000145730 -0.003931706 0.000528368 -0.005964694 0.001198586 0.000159467 0.000803987 0.007086329 0.003676023 0.005615695 -0.002996545 -0.005470102 0.000093791 -0.001992438 -0.000378926 0.004751059 -0.001558443 0.003959002 -0.000881017 0.002686660 0.003647806 0.003894360 0.001250318 0.053079629 0.010865920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -596.673213714627 -596.673638921296 -0.000425206669 -596.673638382885 0.000000538411 -596.673640121365 -0.000001738480 -596.673659198441 -0.000019077076 -596.673658890775 0.000000307666 -596.673659461553 -0.000000570778 -596.673659558976 -0.000000097423 -596.673659580115 -0.000000021139 -596.673659580472 -0.000000000357 -596.673659580563 -0.000000000091 -596.673659580568 -0.000000000005 -596.673659581 12 5.935249625364e+02 -3.055152562594e+03 1.031228414115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.722071 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0.432178 0.440508 0.444456 0.457754 0.477497 0.485213 0.505437 0.512672 0.525726 0.533061 0.565864 0.601348 0.614097 0.619890 0.648065 0.654625 0.659272 0.686092 0.719915 0.737077 0.751475 0.791008 0.801441 0.856404 0.873018 0.884463 0.898614 0.914726 0.929819 0.941156 0.961444 0.980880 0.995796 1.020403 1.036024 1.048671 1.062889 1.072260 1.092507 1.111839 1.114987 1.130271 1.138432 1.147039 1.160156 1.209591 1.224660 1.247134 1.297726 1.339531 1.398561 1.458303 1.492610 1.700688 22.303885 22.419548 22.513907 22.547811 22.558079 22.573220 22.631495 22.639141 22.659476 22.664146 22.668430 22.770067 31.487431 41.569703 29.117797 22.045780 15.958346 15.958745 15.955994 15.956167 15.955849 15.956304 15.954933 15.955298 15.956632 15.956513 15.958991 15.957778 2.442783 2.088274 1.494457 1.457546 1.449209 1.602593 1.567154 1.482515 1.518437 1.431214 1.499881 1.384650 1.454247 1.037505 1.229350 1.275196 1.236875 1.098686 1.345081 1.218865 1.179103 1.192285 1.146743 1.325016 1.236878 1.443950 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2.683084 2.665978 2.614927 2.770941 2.725085 2.742037 3.444676 2.987246 5.164076 57.409034 57.409195 57.412099 57.406554 57.407977 57.402345 57.394033 57.396224 57.377374 57.377844 57.394764 57.381725 80.074039 105.845203 5.935249625364D+02 PT2504.700S Fri Dec 1 08:00:42 2017 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 O N 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 -0.234629 -0.386202 -0.550833 -0.391015 -0.526618 0.490662 -0.336157 0.243044 -0.449742 -0.407060 -0.698911 -0.227472 -0.228154 -0.246326 0.214878 0.227909 0.256232 0.223647 0.232187 0.217965 0.310075 0.223379 0.214684 0.251293 0.242443 0.209111 0.206962 0.224251 0.230472 0.229955 0.233972 0.00000 -9.91294 -9.91285 -9.91152 -9.91060 -9.91047 -9.90647 -9.90268 -9.89114 -9.88174 -0.93507 -0.83790 -0.78290 -0.72147 -0.70868 -0.67951 -0.66341 -0.62924 -0.58202 -0.55168 -0.53998 -0.52346 -0.51934 -0.46430 -0.45224 -0.42599 -0.41830 -0.41257 -0.40134 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1.33953 1.39856 1.45830 1.49261 1.70069 22.30388 22.41955 22.51391 22.54781 22.55808 22.57322 22.63150 22.63914 22.65948 22.66415 22.66843 22.77007 31.48743 41.56970 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13251 0.85921 0.97195 0.85538 1.24494 1.09737 1.03773 0.41948 0.28631 0.37228 1.15919 0.83115 0.82661 0.70431 0.96599 0.98957 1.15004 0.10542 0.18966 0.45449 1.17426 0.81417 0.72281 0.68949 0.89083 0.89601 0.88978 0.14605 0.15892 0.16256 1.17432 0.81427 0.73234 0.62894 0.88013 0.84744 0.90583 0.10907 0.12953 0.15028 1.17428 0.81419 0.72631 0.64879 0.90331 0.87109 0.89986 0.17057 0.11861 0.17429 1.17443 0.81402 0.75672 0.39498 0.86562 0.89990 0.80695 -0.07836 -0.16239 0.05544 1.17430 0.81433 0.72574 0.60289 0.87775 0.90232 0.87349 0.11450 0.12872 0.13287 1.17459 0.81411 0.79235 0.24836 0.84540 0.88110 0.73810 0.04921 0.06950 0.14413 1.17441 0.81406 0.75213 0.54974 0.88169 0.90462 0.82225 0.23598 0.05143 0.24072 1.17440 0.81406 0.75156 0.55165 0.87006 0.92597 0.81463 0.09824 0.19166 0.20543 1.17426 0.81438 0.72519 0.68356 0.89928 0.88759 0.91398 0.18899 0.17162 0.22397 1.17443 0.81415 0.75600 0.51999 0.86437 0.92700 0.80976 0.05058 0.13879 0.17129 1.17442 0.81415 0.75621 0.51997 0.88267 0.90562 0.81340 0.17559 -0.02675 0.20964 1.17442 0.81418 0.75495 0.53341 0.87387 0.91954 0.80936 0.11569 0.08666 0.15953 0.51095 0.27469 0.51181 0.26103 0.50655 0.23233 0.51456 0.26395 0.50746 0.26472 0.51380 0.28728 0.49484 0.19252 0.51036 0.24726 0.51389 0.28689 0.51583 0.24013 0.51608 0.25008 0.51040 0.27922 0.51125 0.28341 0.51095 0.26776 0.51599 0.25705 0.51601 0.25763 0.51573 0.25430 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 O N 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 -0.277166 -0.376413 -0.544864 -0.372132 -0.501293 0.472705 -0.346904 0.243149 -0.427027 -0.397660 -0.682829 -0.226350 -0.224914 -0.241604 0.214360 0.227156 0.261120 0.221491 0.227819 0.198918 0.312640 0.242381 0.199225 0.244043 0.233848 0.210378 0.205333 0.221293 0.226967 0.226354 0.229976 0.00000 1.00282535e+00 9.69344763e-01 4.34308317e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5489 2.4638 1.1039 3.7130 -88.8726 -84.6399 -84.4104 -9.9738 2.3029 -1.6254 -2.8983 1.3344 1.5639 -9.9738 2.3029 -1.6254 61.5979 7.9978 -14.8628 49.1252 34.3086 21.7958 2.2312 -2.3861 -7.5709 -0.2723 -4396.9547 -1069.4573 -318.3382 -32.3187 167.2682 3.9733 23.3085 74.4058 34.9653 -958.5775 -793.9088 -234.4747 5.5941 26.3999 -2.4809 0 -596.6736596 6.622E-9 2.694E-5 -2.1547781,0.9920792,1.1626989,-7.4152579,1.7121334,-1.2084793 C01 [X(C12H17N1O1)] 1.0028254 0.9693448 0.4343083 @ -0.000029448 0.000022551 -0.000011948 0.000006990 0.000074240 -0.000089444 -0.000024281 0.000005391 0.000063798 0.000028455 -0.000058937 -0.000046748 0.000107983 -0.000034633 -0.000000883 -0.000002174 0.000010146 -0.000015049 -0.000058069 0.000064663 -0.000071037 0.000007672 -0.000013975 0.000075061 0.000008395 0.000001348 -0.000023185 -0.000006425 -0.000007449 0.000018111 0.000005727 -0.000031433 -0.000010514 0.000005894 0.000005867 0.000012404 0.000010496 -0.000009815 0.000012701 0.000008829 0.000010718 0.000000338 0.000001792 -0.000009462 -0.000022299 0.000000328 -0.000000563 0.000002503 -0.000009342 0.000008092 0.000008386 -0.000005030 -0.000012628 0.000001819 -0.000026956 -0.000015336 0.000007989 -0.000020045 -0.000013972 -0.000005805 -0.000004264 -0.000025833 0.000028849 0.000008425 -0.000000660 0.000016919 -0.000011407 0.000000949 0.000004072 -0.000009318 0.000003367 0.000023163 -0.000003538 -0.000009598 0.000005207 -0.000006099 0.000015183 -0.000007058 0.000005106 0.000008293 0.000003629 0.000001883 0.000016860 -0.000008365 0.000005676 0.000004840 0.000006490 -0.000000348 -0.000005969 0.000009635 0.000003094 -0.000002245 0.000011260 174.13449999999995 AuxInfo=1/0/N:11,7,14,12,13,5,9,10,3,4,6,8,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,14.1/rA:31O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3;s5;s1s2s5;s6;s6;s7;s9;s10;s12s13;s3;s3;s4;s4;s5;s5;s2;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000221995 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:11,7,14,12,13,5,9,10,3,4,6,8,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,14.1/rA:31O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3;s5;s1s2s5;s6;s6;s7;s9;s10;s12s13;s3;s3;s4;s4;s5;s5;s2;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5739.inp" -scrdir="/scratch/" chk=000221995-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221995 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 16 14 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 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 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 2 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 (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| 0.000280 0.000061 0.081187 0.030410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.129887e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.7255324600 174 404 174 52 52 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 31 31 31 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 0 174.13449999999995 AuxInfo=1/0/N:11,7,14,12,13,5,9,10,3,4,6,8,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,14.1/rA:31O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3;s5;s1s2s5;s6;s6;s7;s9;s10;s12s13;s3;s3;s4;s4;s5;s5;s2;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329292 0.000000 3.885674 2.522703 0.000000 2.864626 1.468570 1.557499 0.000000 2.459027 2.470858 4.787542 3.864092 0.000000 4.963409 3.061600 1.522033 2.563181 5.194955 0.000000 2.982436 3.674881 5.611259 4.941329 1.547772 6.086307 0.000000 1.270411 1.388528 3.551175 2.507487 1.533124 4.290472 2.555600 0.000000 5.293030 3.434215 2.561343 3.486537 5.011395 1.419727 5.692964 4.462677 0.000000 6.032783 3.982253 2.556436 3.324634 6.217487 1.420395 7.276293 5.332382 2.438542 0.000000 4.423645 4.955778 7.013983 6.323241 2.566669 7.312489 1.542471 3.926862 6.761277 8.436867 0.000000 6.545705 4.535630 3.863875 4.698600 5.893873 2.465941 6.592350 5.589203 1.414750 2.820611 7.447917 0.000000 7.157045 4.963371 3.859211 4.578170 6.949735 2.465414 8.001491 6.305745 2.821151 1.412653 8.998910 2.443599 0.000000 7.383330 5.199469 4.375498 5.150443 6.809670 2.854112 7.701673 6.419716 2.451320 2.450550 8.552561 1.413687 1.414997 0.000000 4.541336 3.443173 1.107278 2.164355 5.764366 2.169775 6.583537 4.419919 3.393413 2.744189 8.026546 4.585521 4.125662 4.882053 0.000000 3.631439 2.772916 1.105160 2.173991 4.630592 2.173795 5.161388 3.445048 2.690333 3.443975 6.604215 4.093541 4.623516 4.886968 1.782948 0.000000 2.370225 2.070585 2.193750 1.103750 4.053926 3.508915 4.979134 2.538208 4.416093 4.290230 6.433652 5.704873 5.606307 6.210442 2.483144 2.489929 0.000000 3.679693 2.114147 2.192206 1.107414 4.485754 2.819652 5.743745 3.257085 3.927405 3.088704 7.028999 4.936611 4.296866 5.092293 2.497278 3.090207 1.794867 0.000000 2.840656 3.080234 5.548646 4.401689 1.108780 5.993653 2.172216 2.143847 5.933130 6.882043 2.751776 6.761231 7.608499 7.556323 6.456441 5.511783 4.496161 4.841970 0.000000 3.352437 2.547793 4.779807 4.013678 1.108436 4.851987 2.196282 2.192850 4.486840 5.789803 2.847455 5.159539 6.327184 6.049952 5.828634 4.724138 4.478579 4.526187 1.781021 0.000000 3.230220 1.021749 2.884097 2.148963 2.590196 2.885832 3.866934 2.085195 3.009881 3.689332 4.943187 3.876389 4.425167 4.507646 3.879238 3.229372 2.991200 2.504824 3.213486 2.215453 0.000000 2.627417 4.018486 5.841057 5.098454 2.162171 6.559327 1.105214 2.703366 6.330509 7.775222 2.190166 7.365198 8.640027 8.461356 6.705145 5.328063 4.892097 5.942496 2.531433 3.089215 4.452007 0.000000 3.283343 3.730122 5.252464 4.891875 2.181926 5.651516 1.107989 2.839566 5.098854 6.935108 2.184248 6.002483 7.626366 7.222317 6.243838 4.653937 5.006932 5.800479 3.088135 2.525283 3.875279 1.773439 0.000000 4.838191 3.346336 2.763551 3.619856 4.532516 2.177639 4.954820 4.076313 1.096998 3.433429 6.038767 2.178960 3.918047 3.443337 3.697861 2.458293 4.386349 4.316000 5.555470 4.102564 3.060469 5.573957 4.229375 0.000000 6.188702 4.290602 2.756698 3.335812 6.679205 2.179639 7.814849 5.634956 3.434481 1.097589 9.041745 3.918156 2.176071 3.442508 2.568184 3.779894 4.156749 2.851731 7.242642 6.373797 4.176228 8.204606 7.563408 4.341942 0.000000 4.635093 5.303315 7.559365 6.671381 2.833794 7.918374 2.196578 4.212755 7.496217 8.960110 1.106590 8.187617 9.548123 9.195940 8.536786 7.249420 6.715473 7.271943 2.562528 3.227898 5.327829 2.548513 3.109145 6.862678 9.482631 0.000000 5.036532 5.075261 7.104386 6.504000 2.838157 7.169259 2.203289 4.294585 6.473781 8.223405 1.106731 6.967330 8.620121 8.048149 8.170549 6.763503 6.793246 7.142258 3.102519 2.671273 4.837583 3.117375 2.559719 5.811448 8.916253 1.787089 0.000000 5.065214 5.823800 7.699347 7.125126 3.529328 8.040460 2.197070 4.743011 7.413137 9.239821 1.105219 8.109115 9.809641 9.297477 8.693060 7.161428 7.165721 7.912862 3.775152 3.854088 5.867313 2.542475 2.525639 6.584910 9.872777 1.786113 1.786571 0.000000 7.044488 5.167100 4.738551 5.535563 6.125348 3.455067 6.637728 6.051297 2.178643 3.916652 7.325968 1.096075 3.438576 2.179334 5.524863 4.785981 6.504616 5.867780 7.028114 5.315641 4.459282 7.490500 5.967633 2.505604 5.014179 8.136749 6.741248 7.900877 0.000000 8.033325 5.825002 4.732483 5.353696 7.851402 3.454835 8.980118 7.196148 3.917111 2.177230 9.952122 3.437999 1.095991 2.179981 4.838091 5.579470 6.351092 4.891819 8.429329 7.218977 5.290610 9.612868 8.659250 5.013972 2.502287 10.446451 9.553441 10.799358 4.346267 0.000000 8.386744 6.177810 5.471182 6.207267 7.627508 3.949821 8.498835 7.370460 3.445380 3.444294 9.223530 2.181717 2.182769 1.095716 5.958121 5.963420 7.279500 6.097440 8.342765 6.780945 5.410634 9.323407 8.017491 4.349355 4.347756 9.866235 8.618712 9.959056 2.513787 2.514143 0.000000 C12H17NO 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 0 174.13449999999995 AuxInfo=1/0/N:11,7,14,12,13,5,9,10,3,4,6,8,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,14.1/rA:31O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3;s5;s1s2s5;s6;s6;s7;s9;s10;s12s13;s3;s3;s4;s4;s5;s5;s2;s7;s7;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1487734 0.3017202 0.2559400 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= 7021 NPrTT= 35325 LenC2= 6376 LenP2D= 21020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.11D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.356814626787 -596.320283819644 0.036530807144 -596.544309834972 -0.224026015329 -596.467116413066 0.077193421906 -596.638039889569 -0.170923476503 -596.673070895766 -0.035031006197 -596.673288165544 -0.000217269778 -596.673596177207 -0.000308011663 -596.673615639752 -0.000019462545 -596.673616805757 -0.000001166004 -596.673687372485 -0.000070566728 -596.673687572349 -0.000000199864 -596.673687547820 0.000000024529 -596.673687673860 -0.000000126041 -596.673687677834 -0.000000003974 -596.673687678184 -0.000000000350 -596.673687678253 -0.000000000070 -596.673687678260 -0.000000000006 -596.673687678 18 5.935247481800e+02 -3.055152014315e+03 1.031228045997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596637. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 2.21D+02 6.83D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 5.48D+01 1.25D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 1.43D-01 3.60D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 3.63D-05 6.61D-04. 48 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 4.25D-09 7.62D-06. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 2.88D-13 4.41D-08. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 2.66D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 425 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.638 -5.672 144.060 21.691 0.173 97.861 256.159 -23.731 269.744 62.691 -1.789 173.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1465.200S Fri Dec 1 08:07:05 2017 -18.72207 -14.02135 -9.99222 -9.93337 -9.92092 -9.91296 -9.91287 -9.91153 -9.91062 -9.91049 -9.90646 -9.90268 -9.89114 -9.88175 -0.93507 -0.83790 -0.78291 -0.72148 -0.70868 -0.67951 -0.66341 -0.62924 -0.58202 -0.55169 -0.53998 -0.52346 -0.51934 -0.46432 -0.45224 -0.42600 -0.41830 -0.41257 -0.40134 -0.38647 -0.38008 -0.37800 -0.36918 -0.35704 -0.34428 -0.33198 -0.33088 -0.32271 -0.31225 -0.30329 -0.30049 -0.29714 -0.28889 -0.28107 -0.23260 -0.22704 -0.20945 -0.19382 -0.04530 -0.04334 -0.01401 0.05672 0.08339 0.09225 0.09325 0.09991 0.11033 0.11761 0.12435 0.12549 0.13198 0.13443 0.14349 0.14767 0.15237 0.15904 0.16521 0.17519 0.17669 0.18059 0.18808 0.19977 0.20315 0.21235 0.21767 0.22700 0.23242 0.24670 0.25901 0.26371 0.27529 0.27825 0.28341 0.28535 0.29289 0.30247 0.30714 0.31861 0.33114 0.34290 0.34708 0.34885 0.36015 0.36352 0.37115 0.37335 0.37889 0.39366 0.40535 0.40611 0.41421 0.42059 0.43216 0.44050 0.44444 0.45775 0.47750 0.48521 0.50538 0.51267 0.52574 0.53303 0.56587 0.60134 0.61408 0.61989 0.64806 0.65458 0.65926 0.68608 0.71993 0.73709 0.75151 0.79101 0.80144 0.85639 0.87301 0.88446 0.89861 0.91473 0.92981 0.94116 0.96144 0.98087 0.99580 1.02038 1.03603 1.04865 1.06288 1.07225 1.09247 1.11182 1.11498 1.13026 1.13842 1.14704 1.16016 1.20959 1.22464 1.24713 1.29773 1.33953 1.39856 1.45830 1.49260 1.70068 22.30387 22.41955 22.51390 22.54779 22.55808 22.57322 22.63149 22.63913 22.65947 22.66414 22.66841 22.77005 31.48743 41.56971 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 O N 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 -0.277126 -0.376465 -0.544803 -0.372097 -0.501212 0.472743 -0.347047 0.243105 -0.426979 -0.397676 -0.682808 -0.226357 -0.224923 -0.241577 0.214302 0.227122 0.261132 0.221465 0.227807 0.198905 0.312646 0.242412 0.199256 0.244017 0.233833 0.210383 0.205341 0.221296 0.226967 0.226366 0.229972 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 O N C C C C C C C C C C C C -0.277126 -0.063818 -0.103379 0.110500 -0.074500 0.472743 0.094620 0.243105 -0.182962 -0.163843 -0.045789 0.000610 0.001443 -0.011605 0.00000 -9.85203175e-01 9.26964471e-01 -5.51318320e-01 1.63637535e+02 -5.67243697e+00 1.44059547e+02 2.16907813e+01 1.72573457e-01 9.78605680e+01 -8.5705 -2.0898 0.0004 0.0005 0.0006 10.3148 21.6059 27.7718 31.4381 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5469 27.7268 31.3578 49.2162 83.9487 89.0289 132.5208 175.3373 227.4975 234.4724 292.5582 320.0662 352.6182 392.3333 404.7427 437.9807 490.9534 559.1785 584.8178 609.5259 617.9739 695.3614 706.8654 745.2789 755.7655 767.4541 828.2065 856.7876 870.3015 882.3643 917.9989 929.2012 974.3449 978.7012 989.4995 995.9384 1023.4105 1029.4498 1059.5565 1063.1276 1088.5284 1096.4460 1118.4386 1172.0803 1181.0561 1187.4103 1202.7282 1211.9840 1233.8203 1249.1360 1276.9401 1310.2358 1313.9625 1329.8568 1349.5032 1360.4715 1381.8032 1390.5656 1439.5640 1447.3045 1454.9200 1468.8840 1476.5585 1478.0516 1482.8383 1487.3539 1488.9247 1591.7673 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