Gaussian 09 GINC-KIMIK2080 CBGUSER 000065090 EM64L-G09RevD.01 30-May-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 196.11529999999993 0 1 AuxInfo=1/0/N:12,14,11,13,9,6,5,15,10,7,8,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:21OOOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s5;s2s6;s5s6;s3s7s8;s5;s6;s1s11;s12;s2s4s14;s9;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6230.inp" -scrdir="/scratch/" chk=000065090.chk nprocshared=4 mem=3GB #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 000065090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 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 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 9 11 11 12 12 13 14 14 7 13 8 15 10 21 15 7 9 11 8 9 12 10 10 16 13 17 14 18 19 15 20 1.363 1.3583 1.4144 1.3906 1.3617 0.9731 1.226 1.3917 1.4088 1.4202 1.3948 1.4038 1.4547 1.3928 1.3976 1.0867 1.3755 1.0808 1.3351 1.0844 1.0802 1.4739 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 10 7 7 9 8 8 9 1 1 5 2 2 6 5 5 6 3 3 7 5 5 13 6 6 14 1 1 11 12 12 15 2 2 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 15 21 9 11 11 9 12 12 5 10 10 6 10 10 6 16 16 7 8 8 13 17 17 14 18 18 11 19 19 15 20 20 4 14 14 106.9013 121.913 108.0227 118.7709 105.747 135.482 119.8123 118.7551 121.4326 110.2084 125.5427 124.2489 120.2347 116.737 123.0283 118.8114 120.1343 121.0542 122.3671 122.3048 115.3281 106.3924 127.5509 126.0567 120.4485 118.9551 120.5965 110.7508 115.5732 133.676 121.9403 120.6303 117.4294 122.038 116.7085 121.2535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 15 15 8 8 21 21 9 9 11 11 7 7 11 11 7 7 9 9 9 9 12 12 8 8 12 12 8 8 9 9 1 1 5 5 2 2 6 6 5 5 17 17 6 6 18 18 12 12 20 20 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 7 7 13 13 8 8 15 15 10 10 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 5 10 11 19 6 10 4 14 7 8 1 10 1 10 6 16 6 16 13 17 13 17 2 10 2 10 5 16 5 16 14 18 14 18 3 8 3 8 3 7 3 7 1 19 1 19 15 20 15 20 2 4 2 4 -0.0261 179.999 0.0257 -179.9959 -0.0144 179.959 -179.9909 -0.0216 179.9907 0.0097 -179.9619 0.0134 0.0167 179.992 0.0494 179.9754 -179.9212 0.0048 -0.0008 179.9998 179.9724 -0.027 -179.9905 0.0378 0.0395 -179.9322 -0.0739 -179.9992 179.8953 -0.03 -0.0278 179.964 -179.9973 -0.0055 -0.0595 179.9227 179.969 -0.0489 0.0323 -179.9499 -179.9951 0.0227 -0.0154 -179.9885 179.984 0.0109 -0.0091 179.9966 179.9992 0.0048 0.0335 -179.9969 -179.9719 -0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 126 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 21 21 21 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= 5253 NPrTT= 27828 LenC2= 4837 LenP2D= 17053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.28D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01429 0.01740 0.01815 0.01970 0.01996 0.02004 0.02034 0.02057 0.02080 0.02110 0.02140 0.02157 0.02170 0.02198 0.02253 0.02262 0.02374 0.03086 0.08477 0.15742 0.16000 0.16002 0.16023 0.17278 0.18668 0.22026 0.22632 0.23282 0.23752 0.24610 0.24906 0.25024 0.25388 0.25909 0.28795 0.33550 0.35225 0.35465 0.35528 0.35900 0.35966 0.36874 0.39427 0.39987 0.40988 0.42111 0.42453 0.45124 0.45680 0.45985 0.46985 0.50969 0.52111 0.52773 0.55445 0.61996 0.86668 RFO step: Lambda=-6.50174317D-06. 1 2 3 0.00130657 0.00000639 0.00000000 0.00000639 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.65083 2.68841 2.65596 2.76619 2.61903 1.88083 2.35007 2.70815 2.66433 2.75430 2.70165 2.68418 2.73812 2.65316 2.67647 2.06759 2.60009 2.05586 2.60390 2.07166 2.05317 2.76197 2.06487 1.83748 2.12292 1.90131 2.09653 1.84125 2.34540 2.08924 2.03289 2.16106 1.92844 2.20162 2.15313 2.13415 1.99567 2.15337 2.06379 2.12323 2.09616 2.13743 2.13544 2.01032 1.86913 2.21385 2.20021 2.12863 2.06674 2.08782 1.94848 1.99816 2.33654 2.14348 2.12744 2.01226 2.03935 2.00429 2.23945 -0.00006 3.14148 0.00005 -3.14154 -0.00230 3.13906 3.13372 0.00540 3.14155 0.00010 3.14150 -0.00005 0.00005 -3.14150 0.00024 -3.14129 -3.14154 0.00011 -0.00001 3.14157 -3.14144 0.00015 3.14142 0.00008 -0.00113 3.14072 -0.00026 3.14127 -3.14082 0.00071 0.00112 -3.13964 -3.14148 0.00096 0.00006 3.14152 -3.14159 -0.00013 0.00021 -3.14125 3.14157 0.00011 -0.00002 3.14157 3.14158 -0.00001 0.00237 -3.13982 -3.14007 0.00092 -0.00548 -3.13198 3.13668 0.01018 -0.00026 -0.00061 0.00006 0.00005 0.00007 0.00005 -0.00012 0.00028 0.00023 0.00001 0.00012 -0.00004 0.00018 0.00021 -0.00003 0.00002 0.00032 0.00001 0.00020 0.00004 0.00003 0.00020 0.00005 0.00023 0.00006 0.00017 -0.00007 -0.00008 0.00015 0.00014 -0.00004 -0.00010 -0.00007 0.00003 0.00004 0.00004 -0.00005 0.00001 -0.00006 0.00001 0.00005 -0.00007 0.00012 -0.00005 -0.00012 0.00011 0.00001 -0.00002 -0.00008 0.00010 0.00004 0.00012 -0.00016 0.00000 0.00009 -0.00009 -0.00002 -0.00004 0.00006 0.00000 0.00000 0.00000 0.00000 0.00008 0.00011 0.00039 -0.00026 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00007 0.00004 0.00001 0.00002 -0.00004 -0.00003 -0.00003 -0.00008 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00015 -0.00012 -0.00010 0.00031 -0.00043 0.00029 -0.00046 0.00092 0.00113 0.00019 -0.00043 -0.00006 0.00011 0.00063 -0.00002 -0.00044 0.00030 0.00023 0.00018 -0.00037 -0.00022 0.00026 0.00001 -0.00046 0.00002 -0.00001 0.00006 -0.00002 -0.00046 -0.00009 -0.00063 -0.00013 -0.00147 0.00030 -0.00005 -0.00025 -0.00047 -0.00010 0.00057 0.00025 0.00007 -0.00033 -0.00006 -0.00004 0.00010 0.00024 0.00011 -0.00035 -0.00001 -0.00016 0.00016 0.00023 -0.00027 0.00004 0.00013 0.00030 -0.00042 0.00020 -0.00042 0.00022 -0.00009 0.00005 0.00004 -0.00019 0.00026 -0.00003 0.00005 0.00007 -0.00006 -0.00005 0.00188 0.00207 0.00635 -0.00434 0.00006 -0.00004 0.00003 0.00001 -0.00003 -0.00005 -0.00019 -0.00025 -0.00011 -0.00017 -0.00001 0.00004 -0.00008 -0.00003 0.00011 -0.00010 0.00086 0.00065 0.00023 0.00029 -0.00058 -0.00052 -0.00087 -0.00155 -0.00009 -0.00077 0.00000 0.00010 0.00002 0.00012 -0.00017 -0.00027 0.00002 -0.00008 0.00004 0.00003 -0.00001 -0.00002 -0.00189 -0.00141 -0.00120 -0.00072 0.00438 -0.00776 0.00393 -0.00821 -0.00169 -0.00235 -0.00015 0.00030 0.00003 -0.00022 -0.00101 0.00015 0.00089 -0.00051 -0.00035 -0.00035 0.00078 0.00046 -0.00046 0.00000 0.00098 -0.00004 0.00003 -0.00009 0.00003 0.00103 0.00016 0.00121 0.00028 0.00246 -0.00060 0.00007 0.00053 0.00087 0.00020 -0.00108 -0.00049 -0.00011 0.00061 0.00005 0.00012 -0.00017 -0.00040 -0.00023 0.00063 -0.00011 0.00041 -0.00030 -0.00049 0.00059 -0.00010 -0.00029 -0.00061 0.00090 -0.00030 0.00094 -0.00065 0.00012 0.00005 -0.00017 0.00050 -0.00036 -0.00010 0.00000 0.00002 0.00004 0.00001 0.00053 0.00059 0.00192 -0.00132 -0.00002 -0.00005 0.00005 0.00003 -0.00003 -0.00005 -0.00004 -0.00007 0.00006 0.00003 0.00005 0.00001 -0.00004 -0.00008 0.00008 0.00001 0.00032 0.00026 0.00003 0.00006 -0.00024 -0.00021 -0.00031 -0.00050 -0.00005 -0.00024 -0.00004 -0.00002 -0.00002 0.00001 -0.00006 -0.00009 0.00000 -0.00003 -0.00005 -0.00002 -0.00001 0.00002 -0.00057 -0.00044 -0.00038 -0.00024 0.00135 -0.00233 0.00122 -0.00246 -0.00077 -0.00122 0.00004 -0.00013 -0.00003 -0.00011 -0.00038 0.00014 0.00045 -0.00021 -0.00012 -0.00017 0.00041 0.00025 -0.00020 0.00000 0.00051 -0.00002 0.00002 -0.00003 0.00001 0.00057 0.00006 0.00058 0.00014 0.00099 -0.00030 0.00001 0.00028 0.00040 0.00010 -0.00050 -0.00024 -0.00004 0.00028 -0.00001 0.00008 -0.00007 -0.00017 -0.00012 0.00028 -0.00012 0.00026 -0.00014 -0.00026 0.00032 -0.00006 -0.00016 -0.00032 0.00048 -0.00010 0.00053 -0.00043 0.00003 0.00010 -0.00012 0.00031 -0.00009 -0.00013 0.00005 0.00009 -0.00002 -0.00004 0.00241 0.00266 0.00827 -0.00565 0.00005 -0.00009 0.00008 0.00004 -0.00006 -0.00010 -0.00024 -0.00032 -0.00005 -0.00014 0.00004 0.00005 -0.00012 -0.00011 0.00019 -0.00009 0.00119 0.00091 0.00026 0.00034 -0.00082 -0.00073 -0.00118 -0.00206 -0.00014 -0.00101 -0.00004 0.00009 0.00000 0.00013 -0.00023 -0.00036 0.00002 -0.00011 -0.00001 0.00001 -0.00002 0.00000 -0.00247 -0.00185 -0.00159 -0.00097 0.00573 -0.01010 0.00515 -0.01068 2.65006 2.68719 2.65600 2.76606 2.61901 1.88072 2.34969 2.70828 2.66479 2.75409 2.70153 2.68400 2.73853 2.65340 2.67628 2.06759 2.60060 2.05584 2.60392 2.07164 2.05319 2.76254 2.06493 1.83806 2.12306 1.90230 2.09623 1.84127 2.34569 2.08964 2.03299 2.16056 1.92820 2.20158 2.15341 2.13414 1.99575 2.15330 2.06363 2.12311 2.09645 2.13731 2.13570 2.01018 1.86887 2.21417 2.20015 2.12847 2.06642 2.08830 1.94839 1.99868 2.33611 2.14351 2.12753 2.01214 2.03966 2.00420 2.23932 -0.00001 3.14157 0.00003 -3.14159 0.00011 -3.14147 -3.14120 -0.00025 -3.14158 0.00001 3.14158 -0.00001 -0.00001 3.14159 0.00000 3.14157 3.14159 -0.00003 0.00003 -3.14157 -3.14156 0.00003 -3.14158 0.00000 0.00006 -3.14155 0.00000 -3.14157 3.14155 -0.00002 -0.00007 3.14149 3.14157 -0.00005 0.00002 -3.14158 -3.14158 0.00000 -0.00002 3.14158 3.14159 0.00000 -0.00003 3.14158 3.14156 -0.00001 -0.00009 3.14151 3.14153 -0.00005 0.00025 3.14111 -3.14136 -0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000608 0.000136 0.009291 0.001306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.241063e-05 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 9 11 11 12 12 13 14 14 7 13 8 15 10 21 15 7 9 11 8 9 12 10 10 16 13 17 14 18 19 15 20 1.4028 1.4226 1.4055 1.4638 1.3859 0.9953 1.2436 1.4331 1.4099 1.4575 1.4297 1.4204 1.4489 1.404 1.4163 1.0941 1.3759 1.0879 1.3779 1.0963 1.0865 1.4616 1.0927 -DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 7 8 10 7 7 9 8 8 9 1 1 5 2 2 6 5 5 6 3 3 7 5 5 13 6 6 14 1 1 11 12 12 15 2 2 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 15 21 9 11 11 9 12 12 5 10 10 6 10 10 6 16 16 7 8 8 13 17 17 14 18 18 11 19 19 15 20 20 4 14 14 105.2798 121.6343 108.9373 120.1221 105.4961 134.3818 119.7044 116.4758 123.8198 110.4912 126.1436 123.3651 122.2776 114.3433 123.3791 118.2465 121.6522 120.1013 122.4656 122.3517 115.1827 107.093 126.8443 126.0627 121.9614 118.4154 119.6232 111.6399 114.486 133.8742 122.8126 121.8932 115.2942 116.8463 114.8375 128.3111 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 13 13 7 7 15 15 8 8 21 21 9 9 11 11 7 7 11 11 7 7 9 9 9 9 12 12 8 8 12 12 8 8 9 9 1 1 5 5 2 2 6 6 5 5 17 17 6 6 18 18 12 12 20 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 7 7 13 13 8 8 15 15 10 10 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 5 10 11 19 6 10 4 14 7 8 1 10 1 10 6 16 6 16 13 17 13 17 2 10 2 10 5 16 5 16 14 18 14 18 3 8 3 8 3 7 3 7 1 19 1 19 15 20 15 20 2 4 2 -0.0033 179.9938 0.0029 -179.9971 -0.1319 -180.1454 -180.4513 0.3094 -180.0022 0.0059 179.9945 -0.0027 0.0026 180.0054 0.0137 180.0173 180.0028 0.0064 -0.0008 -180.0014 -179.991 0.0083 -180.0099 0.0047 -0.0648 -180.0501 -0.0147 -180.0182 180.0444 0.0408 0.064 180.1121 180.0067 0.0548 0.0036 -180.004 -179.9997 -0.0072 0.0122 180.0198 179.9986 0.0062 -0.0013 179.9987 179.9993 -0.0007 0.136 180.1015 180.0873 0.0528 -0.314 180.551 -180.2816 -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 = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 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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 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 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13227 0.85934 0.95487 0.86542 1.00971 1.22559 1.23369 0.13411 0.31740 0.43780 1.13226 0.85942 0.94161 0.88348 0.98789 1.22226 1.25162 0.12996 0.39562 0.46499 1.13225 0.85946 0.94979 0.88695 1.13508 1.03519 1.30918 0.29954 0.27224 0.50706 1.13250 0.85915 0.97759 0.84816 1.09449 1.27884 1.01450 0.24100 0.38192 0.36270 1.17424 0.81387 0.75595 0.39299 0.93888 0.91447 0.81448 -0.10238 -0.26762 0.22145 1.17423 0.81391 0.75266 0.38871 0.93661 0.90826 0.81552 -0.13902 -0.39523 0.22048 1.17421 0.81381 0.76582 0.31982 0.81171 0.92371 0.88806 0.00376 0.02262 0.20814 1.17424 0.81384 0.75610 0.35502 0.77365 0.92545 0.89711 0.00689 0.03530 0.22527 1.17427 0.81401 0.74123 0.59620 0.90638 0.94423 0.79332 0.24171 0.21837 0.24851 1.17424 0.81394 0.76639 0.25410 0.95951 0.79266 0.85708 0.10117 0.02515 0.19112 1.17426 0.81411 0.74570 0.51665 0.90061 0.94522 0.82231 0.04920 0.17566 0.25959 1.17439 0.81393 0.76238 0.50032 0.93495 0.96217 0.72554 -0.00395 0.17619 0.22357 1.17441 0.81405 0.77797 0.45278 0.90227 0.83092 0.83331 0.10644 0.05991 0.22353 1.17432 0.81409 0.75475 0.52766 0.97165 0.89004 0.78452 0.10897 0.07110 0.23901 1.17451 0.81398 0.80114 0.22171 0.81262 0.90673 0.76908 0.05640 0.16611 0.15747 0.51711 0.22061 0.51290 0.21335 0.51873 0.22341 0.51300 0.21544 0.51231 0.22470 0.48145 0.12522 3.2588 4.3308 0.0007 5.4200 -89.8360 -79.2273 -86.9526 -3.1813 0.0090 0.0080 -4.4974 6.1113 -1.6139 -3.1813 0.0090 0.0080 141.6466 19.0081 -0.0069 -13.6522 49.5144 0.0326 -6.1147 -8.5856 -0.0052 -0.0227 -3056.4404 -806.4960 -87.8973 -157.7067 0.2945 40.8874 0.0360 -0.0041 -0.0082 -643.6366 -539.0276 -174.2131 0.0684 -0.0237 1.2631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:12,14,11,13,9,6,5,15,10,7,8,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:21OOOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s5;s2s6;s5s6;s3s7s8;s5;s6;s1s11;s12;s2s4s14;s9;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.868546 0.000000 2.975539 2.739498 0.000000 7.177866 2.309422 4.833634 0.000000 2.330008 4.200619 3.770909 6.334009 0.000000 4.191560 2.483005 3.776469 4.176459 2.429185 0.000000 1.402760 3.637576 2.445613 5.931358 1.433090 2.801347 0.000000 3.723094 1.405472 2.455115 3.598656 2.796094 1.429651 2.381055 0.000000 3.653014 3.766168 4.299110 5.594906 1.409905 1.420405 2.463646 2.464541 0.000000 2.502428 2.371162 1.385933 4.678618 2.497613 2.505584 1.403990 1.416329 2.913177 0.000000 2.315324 5.610689 4.730071 7.782280 1.457511 3.857110 2.300912 4.215716 2.643252 3.657014 0.000000 5.639711 2.828264 4.899857 3.664557 3.789173 1.448948 4.246158 2.447525 2.531402 3.781408 5.154378 0.000000 1.422646 5.879797 4.338816 8.163525 2.279544 4.632776 2.245771 4.579681 3.675155 3.615345 1.375906 6.041698 0.000000 6.446091 2.465003 5.055158 2.436458 4.899948 2.472216 5.049980 2.817890 3.785863 4.231113 6.327677 1.377924 7.065013 0.000000 6.198522 1.463802 4.199672 1.243603 5.152534 2.936938 4.883913 2.505234 4.356848 3.746487 6.608200 2.493499 7.080194 1.461571 0.000000 4.521769 4.661406 5.393182 6.254129 2.191789 2.184836 3.467059 3.458074 1.094123 4.007255 3.005519 2.787491 4.258204 4.158233 5.013799 0.000000 3.362213 6.476418 5.800656 8.557044 2.282440 4.467899 3.359107 5.070957 3.099039 4.675118 1.087913 5.610384 2.199772 6.884718 7.346848 3.075233 0.000000 6.261048 3.924532 5.889390 4.570829 4.165183 2.193863 4.914849 3.440458 2.769621 4.684091 5.377205 1.096277 6.441615 2.143326 3.480275 2.576040 5.627176 0.000000 2.117942 6.873361 5.082398 9.172897 3.358034 5.718628 3.242554 5.612801 4.741988 4.551021 2.268428 7.127886 1.086493 8.145218 8.117946 5.257312 2.771023 7.511437 0.000000 7.527096 3.440018 6.105744 2.699431 5.895120 3.473218 6.127789 3.910000 4.691350 5.321945 7.295094 2.164161 8.100675 1.092682 2.166763 4.890115 7.774488 2.497239 9.184851 0.000000 3.947874 2.217519 0.995293 4.042532 4.448701 3.906356 3.253333 2.479988 4.716777 1.951088 5.553174 4.790123 5.281483 4.671823 3.599123 5.791041 6.598318 5.849958 6.062258 5.656749 0.000000 1.4776053 0.4139995 0.3233912 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 27828 LenC2= 4822 LenP2D= 16932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.57D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -722.507753146947 -722.327341521487 0.180411625460 -722.654094955197 -0.326753433710 -722.678164244198 -0.024069289001 -722.738616718789 -0.060452474591 -722.745455369574 -0.006838650785 -722.746614912157 -0.001159542583 -722.746695076109 -0.000080163951 -722.746704321163 -0.000009245054 -722.746712337766 -0.000008016603 -722.746712146204 0.000000191562 -722.746712500094 -0.000000353890 -722.746712550565 -0.000000050471 -722.746712580860 -0.000000030296 -722.746712581705 -0.000000000845 -722.746712581803 -0.000000000098 -722.746712581819 -0.000000000016 -722.746712581826 -0.000000000007 -722.746712582 18 7.205196709925e+02 -3.548012117433e+03 1.175491476905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28211301e+00 1.70388530e+00 2.67261817e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.000967228 -0.046591254 -0.000035136 0.019766363 -0.022479975 -0.000036844 0.014424395 -0.013069269 0.000011323 -0.024007470 -0.030039763 -0.000016228 -0.021587497 0.022674128 -0.000054990 0.002157986 0.029663817 -0.000015220 -0.017166407 -0.017686897 0.000014855 -0.012611265 -0.007707666 0.000016770 0.008761681 0.006909018 0.000079901 -0.002895989 0.003053667 0.000003571 0.023072257 0.012041687 -0.000015239 0.031516092 0.007580552 -0.000058810 0.024934359 0.023157386 0.000046534 -0.020523672 -0.013257726 -0.000009660 -0.007822210 0.041371105 0.000071537 -0.002143675 0.005337763 -0.000008070 0.002059746 0.004078816 -0.000003587 0.002471960 0.007541719 -0.000002695 0.004442750 0.000149858 0.000003593 -0.007590845 -0.002539432 0.000008169 -0.018225786 -0.010187533 0.000000224 0.046591254 0.014720049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -722.762032747321 -722.762101776502 -0.000069029182 -722.762056837167 0.000044939335 -722.762109598555 -0.000052761388 -722.762111487585 -0.000001889029 -722.762111604630 -0.000000117046 -722.762111614355 -0.000000009724 -722.762111615239 -0.000000000885 -722.762111615353 -0.000000000114 -722.762111615350 0.000000000003 -722.762111615351 -0.000000000001 -722.762111615 11 7.195404002712e+02 -3.519901052361e+03 1.162155388937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 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 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 -18.845236 -18.838660 -18.811751 -18.770869 -10.045637 -9.998653 -9.995937 -9.986869 -9.978796 -9.956755 -9.951619 -9.944315 -9.942278 -9.935926 -9.931311 -1.035045 -1.028098 -0.993324 -0.958645 -0.814637 -0.769677 -0.749290 -0.708037 -0.690532 -0.623465 -0.609555 -0.590421 -0.561430 -0.519802 -0.513166 -0.500805 -0.473430 -0.446572 -0.434942 -0.433282 -0.416766 -0.412911 -0.405242 -0.386125 -0.376819 -0.366090 -0.364868 -0.337036 -0.336461 -0.331550 -0.320372 -0.316319 -0.289497 -0.255215 -0.245335 -0.224293 -0.203623 -0.113917 -0.068729 -0.043367 -0.011322 0.003412 0.031386 0.059108 0.075212 0.076930 0.092071 0.103691 0.107593 0.110358 0.122788 0.131033 0.144159 0.153242 0.176685 0.183633 0.206905 0.226365 0.227520 0.229275 0.241553 0.255630 0.255983 0.277052 0.284116 0.291379 0.293995 0.307812 0.315067 0.321845 0.325976 0.334484 0.339011 0.348096 0.353775 0.360178 0.368656 0.373208 0.375509 0.384670 0.397552 0.416269 0.425600 0.426020 0.450886 0.457807 0.467401 0.470484 0.496861 0.524286 0.536613 0.556176 0.582477 0.594833 0.608029 0.624972 0.650326 0.663596 0.674790 0.715018 0.730470 0.738769 0.765525 0.771780 0.783210 0.800375 0.819259 0.822753 0.854770 0.869451 0.885604 0.936469 0.941393 0.954326 0.992510 0.996540 1.008103 1.037894 1.086614 1.090315 1.105593 1.141724 1.160893 1.185489 1.216218 1.302743 1.352248 1.360697 1.638110 1.714079 1.727992 1.783384 22.208760 22.412877 22.440880 22.485203 22.535390 22.555461 22.617708 22.667766 22.697517 22.713048 22.763812 41.480465 41.503583 41.527576 41.539899 29.115785 29.115404 29.116670 29.116740 15.957468 15.954422 15.953762 15.952853 15.956320 15.954438 15.953352 15.953161 15.954487 15.954283 15.954281 2.469947 2.488599 2.606489 2.769716 1.653463 1.675230 1.788247 1.839034 1.843481 1.759400 1.780154 1.648942 1.625297 1.769863 1.800202 1.432848 1.512187 1.551735 1.325623 1.660579 1.556522 1.528179 1.490450 2.010523 1.898341 1.608237 1.751141 1.356324 2.183917 2.385433 2.086595 2.017843 1.463596 1.589829 2.452201 1.598225 1.828386 1.757774 1.793675 1.867473 1.751740 2.309748 1.950629 2.032564 1.868152 1.412443 1.875772 2.024948 1.522188 1.540277 1.661492 2.002722 1.771927 1.714342 1.713446 1.531487 1.702792 1.737186 1.271499 1.814036 1.395002 1.752428 1.260229 2.004891 1.384227 1.935188 1.329338 2.050967 1.388303 1.932114 1.340539 1.524074 2.180658 1.797608 1.423210 2.052511 2.331906 2.303385 1.488284 2.262037 1.453594 1.975889 1.511127 1.817931 2.335863 2.474790 2.317413 1.526926 2.576902 3.078937 1.608396 2.532905 2.289834 2.630503 2.774441 2.445141 3.110904 2.632969 2.471478 2.495731 2.312971 2.678796 2.451315 2.376337 2.598784 2.456387 2.702240 2.514630 2.676336 2.608895 2.964781 2.929665 2.705174 2.868985 2.976333 2.886636 2.648038 2.838093 2.904906 2.942677 2.766115 2.887972 2.753078 3.115833 3.173897 2.789725 2.855823 2.786429 5.197826 5.335651 5.125906 5.424145 57.409365 57.408189 57.396806 57.396963 57.412358 57.407817 57.404042 57.396338 57.388927 57.399801 57.382904 105.846030 105.845782 105.841957 105.840967 7.195404002712D+02 PT917.500S 2017-05-30T02:26:32.000+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 O O O O C C C C C C C C C C C H H H H H H -0.170195 -0.269116 -0.386732 -0.190865 0.343668 0.523872 0.068341 0.037116 -0.678238 0.064629 -0.403312 -0.269490 -0.175613 -0.336103 0.120257 0.262285 0.273756 0.257861 0.271558 0.262988 0.393332 0.00000 -9.99865 -9.99594 -9.98687 -9.97880 -9.95676 -9.95162 -9.94431 -9.94228 -9.93593 -9.93131 -1.03505 -1.02810 -0.99332 -0.95864 -0.81464 -0.76968 -0.74929 -0.70804 -0.69053 -0.62347 -0.60956 -0.59042 -0.56143 -0.51980 -0.51317 -0.50080 -0.47343 -0.44657 -0.43494 -0.43328 -0.41677 -0.41291 -0.40524 -0.38612 -0.37682 -0.36609 -0.36487 -0.33704 -0.33646 -0.33155 -0.32037 -0.31632 -0.28950 -0.25521 -0.24534 -0.22429 -0.20362 -0.11392 -0.06873 -0.04337 -0.01132 0.00341 0.03139 0.05911 0.07521 0.07693 0.09207 0.10369 0.10759 0.11036 0.12279 0.13103 0.14416 0.15324 0.17669 0.18363 0.20690 0.22637 0.22752 0.22928 0.24155 0.25563 0.25598 0.27705 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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 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 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13241 0.85922 0.96083 0.89682 0.98534 1.18669 1.23910 0.16893 0.32884 0.45057 1.13236 0.85931 0.94677 0.90418 0.98099 1.20242 1.24179 0.15925 0.39870 0.47052 1.13230 0.85943 0.95077 0.89864 1.12433 1.02298 1.30841 0.30789 0.28206 0.51219 1.13255 0.85911 0.98092 0.85443 1.11316 1.23284 1.02355 0.27014 0.35720 0.36806 1.17431 0.81394 0.75310 0.43636 0.92280 0.89651 0.80894 -0.09988 -0.25715 0.22944 1.17427 0.81395 0.75147 0.40375 0.92891 0.89301 0.81646 -0.15243 -0.37803 0.22560 1.17432 0.81386 0.76337 0.37643 0.80232 0.90408 0.86644 -0.00579 0.00394 0.21355 1.17431 0.81386 0.75781 0.38168 0.77955 0.91706 0.86837 0.00882 0.04082 0.22397 1.17430 0.81403 0.74124 0.60470 0.90061 0.94055 0.79013 0.23215 0.20597 0.25008 1.17429 0.81397 0.76362 0.29641 0.94629 0.78276 0.85269 0.09465 0.01737 0.19992 1.17431 0.81414 0.74713 0.52207 0.89027 0.94053 0.81205 0.05364 0.16206 0.26031 1.17444 0.81397 0.76206 0.53117 0.92412 0.95710 0.71178 -0.00433 0.17222 0.22545 1.17451 0.81407 0.77868 0.47160 0.88862 0.81187 0.82646 0.10370 0.05337 0.23197 1.17434 0.81417 0.75280 0.52809 0.95770 0.87960 0.79339 0.10141 0.05582 0.25180 1.17464 0.81393 0.80305 0.24722 0.78144 0.89904 0.76120 0.06605 0.15381 0.16575 0.51290 0.22709 0.50913 0.22118 0.51338 0.23643 0.50939 0.22177 0.50819 0.23705 0.46890 0.13414 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C C C H H H H H H -0.208752 -0.296292 -0.399002 -0.191964 0.321620 0.523043 0.087477 0.033754 -0.653755 0.058019 -0.376495 -0.267961 -0.154854 -0.309129 0.133853 0.260009 0.269692 0.250185 0.268834 0.254759 0.396958 0.00000 1.19507898e+00 1.93490280e+00 3.69556119e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0376 4.9180 0.0094 5.7805 -87.9601 -79.4843 -87.7465 -3.0755 -0.0376 -0.0176 -2.8965 5.5793 -2.6829 -3.0755 -0.0376 -0.0176 138.3741 22.6204 -0.0952 -13.1275 55.1548 0.1027 -6.3710 -8.2115 -0.0368 0.0651 -3063.3683 -834.9198 -89.4658 -167.7427 -0.5382 38.5169 -0.1579 0.0559 -0.1218 -663.6139 -555.5110 -181.0171 -0.2675 0.0562 -0.4855 0 -722.7621116 3.513E-9 3.19E-4 -2.1534502,4.1481056,-1.9946554,-2.2865571,-0.0279652,-0.013075 C01 [X(C11H6O4)] 1.195079 1.9349028 0.0036956 @ 0.000135665 0.000759184 -0.000008403 0.000011397 -0.000041682 0.000322822 0.000029804 0.000034355 0.000002353 0.000113888 0.000040325 0.000670603 0.000276081 0.000181934 -0.000010368 0.000340316 -0.000065994 0.000002896 0.000304682 -0.000401173 -0.000005208 0.000045163 -0.000026505 0.000148350 -0.000339664 0.000163586 0.000005909 -0.000271128 -0.000078240 -0.000000441 -0.000073006 0.000346584 -0.000002112 -0.000082017 0.000156820 0.000007750 -0.000342010 -0.000992137 0.000004198 -0.000002995 0.000143861 0.000533383 -0.000256315 -0.000238956 -0.001663674 0.000021721 0.000021613 0.000004015 0.000048978 -0.000008830 -0.000000912 0.000090178 0.000035761 -0.000063709 0.000062543 0.000119502 0.000003014 -0.000084270 -0.000046858 0.000048144 -0.000029011 -0.000103149 0.000001389 196.11529999999993 AuxInfo=1/0/N:12,14,11,13,9,6,5,15,10,7,8,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:21OOOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s5;s2s6;s5s6;s3s7s8;s5;s6;s1s11;s12;s2s4s14;s9;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000065090 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C11H6O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:12,14,11,13,9,6,5,15,10,7,8,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:21OOOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s5;s2s6;s5s6;s3s7s8;s5;s6;s1s11;s12;s2s4s14;s9;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6663.inp" -scrdir="/scratch/" chk=000065090-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000065090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 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 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 (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| 0.001663 0.000319 0.009022 0.001886 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.179767e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 915.4432174476 162 384 162 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 21 21 21 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 0 196.11529999999993 AuxInfo=1/0/N:12,14,11,13,9,6,5,15,10,7,8,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:21OOOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s5;s2s6;s5s6;s3s7s8;s5;s6;s1s11;s12;s2s4s14;s9;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.868546 0.000000 2.975538 2.739498 0.000000 7.177865 2.309422 4.833634 0.000000 2.330007 4.200619 3.770908 6.334008 0.000000 4.191559 2.483005 3.776469 4.176458 2.429185 0.000000 1.402760 3.637576 2.445613 5.931358 1.433089 2.801347 0.000000 3.723094 1.405472 2.455115 3.598655 2.796094 1.429651 2.381055 0.000000 3.653013 3.766168 4.299109 5.594905 1.409905 1.420404 2.463646 2.464541 0.000000 2.502428 2.371162 1.385933 4.678618 2.497613 2.505583 1.403990 1.416329 2.913176 0.000000 2.315323 5.610689 4.730070 7.782279 1.457511 3.857110 2.300912 4.215716 2.643252 3.657014 0.000000 5.639711 2.828264 4.899857 3.664557 3.789173 1.448948 4.246157 2.447524 2.531402 3.781407 5.154378 0.000000 1.422645 5.879797 4.338815 8.163525 2.279544 4.632776 2.245770 4.579681 3.675155 3.615344 1.375906 6.041698 0.000000 6.446090 2.465003 5.055158 2.436457 4.899948 2.472216 5.049980 2.817890 3.785863 4.231112 6.327677 1.377924 7.065012 0.000000 6.198522 1.463802 4.199672 1.243602 5.152535 2.936939 4.883913 2.505234 4.356848 3.746487 6.608201 2.493500 7.080194 1.461572 0.000000 4.521769 4.661407 5.393183 6.254129 2.191790 2.184836 3.467059 3.458074 1.094124 4.007255 3.005519 2.787491 4.258204 4.158233 5.013800 0.000000 3.362213 6.476419 5.800656 8.557044 2.282441 4.467899 3.359107 5.070958 3.099039 4.675119 1.087914 5.610384 2.199772 6.884718 7.346849 3.075233 0.000000 6.261048 3.924533 5.889390 4.570829 4.165184 2.193863 4.914850 3.440457 2.769621 4.684091 5.377206 1.096277 6.441615 2.143325 3.480276 2.576041 5.627176 0.000000 2.117942 6.873361 5.082397 9.172897 3.358034 5.718628 3.242554 5.612801 4.741988 4.551021 2.268427 7.127886 1.086494 8.145218 8.117947 5.257313 2.771023 7.511437 0.000000 7.527095 3.440018 6.105743 2.699431 5.895120 3.473218 6.127789 3.909999 4.691350 5.321944 7.295093 2.164160 8.100674 1.092682 2.166763 4.890115 7.774488 2.497239 9.184851 0.000000 3.947874 2.217520 0.995293 4.042532 4.448701 3.906357 3.253334 2.479989 4.716777 1.951089 5.553174 4.790123 5.281482 4.671823 3.599123 5.791042 6.598318 5.849959 6.062258 5.656749 0.000000 C11H6O4 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 0 196.11529999999993 AuxInfo=1/0/N:12,14,11,13,9,6,5,15,10,7,8,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:21OOOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s5;s2s6;s5s6;s3s7s8;s5;s6;s1s11;s12;s2s4s14;s9;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4776056 0.4139995 0.3233912 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= 5253 NPrTT= 27828 LenC2= 4822 LenP2D= 16932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.57D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -722.539501451874 -722.576790289216 -0.037288837342 -722.612342308382 -0.035552019165 -722.255815909694 0.356526398688 -722.742131534008 -0.486315624314 -722.755390522818 -0.013258988810 -722.761377503414 -0.005986980596 -722.762053858009 -0.000676354594 -722.762073888354 -0.000020030345 -722.762083165987 -0.000009277633 -722.762111469773 -0.000028303786 -722.762110445203 0.000001024570 -722.762111738663 -0.000001293460 -722.762111723428 0.000000015236 -722.762111752585 -0.000000029158 -722.762111754534 -0.000000001948 -722.762111754568 -0.000000000034 -722.762111754577 -0.000000000009 -722.762111754565 0.000000000012 -722.762111755 19 7.195404071106e+02 -3.519901194524e+03 1.162155458211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 402653184 MDV= 315387447 LenX= 315387447 LenY= 315360762 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337956. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.67D-15 1.52D-09 XBig12= 8.60D+02 2.26D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.67D-15 1.52D-09 XBig12= 2.31D+02 2.55D+00. 63 vectors produced by pass 2 Test12= 8.67D-15 1.52D-09 XBig12= 1.67D+00 1.69D-01. 63 vectors produced by pass 3 Test12= 8.67D-15 1.52D-09 XBig12= 1.36D-03 4.43D-03. 59 vectors produced by pass 4 Test12= 8.67D-15 1.52D-09 XBig12= 4.23D-07 8.60D-05. 16 vectors produced by pass 5 Test12= 8.67D-15 1.52D-09 XBig12= 5.37D-11 7.53D-07. 2 vectors produced by pass 6 Test12= 8.67D-15 1.52D-09 XBig12= 7.78D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 329 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.238 -3.681 134.019 -0.017 0.000 50.361 530.192 -17.859 323.064 -0.152 0.068 74.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT920.700S 2017-05-30T02:30:34.000+02:00 -18.84524 -18.83866 -18.81175 -18.77087 -10.04564 -9.99865 -9.99594 -9.98687 -9.97880 -9.95675 -9.95162 -9.94431 -9.94228 -9.93593 -9.93131 -1.03505 -1.02810 -0.99332 -0.95865 -0.81464 -0.76968 -0.74929 -0.70804 -0.69053 -0.62347 -0.60956 -0.59042 -0.56143 -0.51980 -0.51317 -0.50080 -0.47343 -0.44657 -0.43494 -0.43328 -0.41677 -0.41291 -0.40524 -0.38612 -0.37682 -0.36609 -0.36487 -0.33704 -0.33646 -0.33155 -0.32037 -0.31632 -0.28950 -0.25522 -0.24534 -0.22429 -0.20362 -0.11392 -0.06873 -0.04337 -0.01132 0.00341 0.03139 0.05911 0.07521 0.07693 0.09207 0.10369 0.10759 0.11036 0.12279 0.13103 0.14416 0.15324 0.17669 0.18363 0.20691 0.22637 0.22752 0.22928 0.24156 0.25563 0.25598 0.27705 0.28412 0.29138 0.29399 0.30781 0.31507 0.32185 0.32598 0.33449 0.33901 0.34810 0.35378 0.36018 0.36866 0.37321 0.37551 0.38467 0.39755 0.41627 0.42560 0.42602 0.45089 0.45781 0.46740 0.47048 0.49686 0.52429 0.53662 0.55617 0.58248 0.59483 0.60803 0.62497 0.65033 0.66360 0.67479 0.71502 0.73047 0.73877 0.76553 0.77178 0.78321 0.80038 0.81926 0.82275 0.85477 0.86945 0.88560 0.93647 0.94139 0.95432 0.99251 0.99654 1.00810 1.03790 1.08661 1.09031 1.10559 1.14172 1.16089 1.18549 1.21622 1.30274 1.35225 1.36070 1.63811 1.71408 1.72799 1.78338 22.20876 22.41288 22.44088 22.48520 22.53539 22.55546 22.61771 22.66777 22.69752 22.71305 22.76381 41.48046 41.50358 41.52758 41.53990 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 O O O O C C C C C C C C C C C H H H H H H -0.208752 -0.296300 -0.399004 -0.191961 0.321610 0.523026 0.087502 0.033786 -0.653770 0.058025 -0.376496 -0.267967 -0.154856 -0.309133 0.133855 0.260007 0.269693 0.250185 0.268834 0.254760 0.396957 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.208752 -0.296300 -0.002047 -0.191961 0.321610 0.523026 0.087502 0.033786 -0.393763 0.058025 -0.106803 -0.017782 0.113978 -0.054374 0.133855 0.00000 1.21051447e+00 -1.92528394e+00 -3.16336977e-03 2.38238351e+02 -3.68066004e+00 1.34018979e+02 -1.68157967e-02 2.64015541e-06 5.03607509e+01 -8.5642 -0.0004 -0.0003 0.0006 4.2765 4.7834 71.6136 121.9938 166.4396 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.6123 121.9935 166.4385 188.5602 199.5698 260.5773 284.1475 358.5833 367.9481 397.0504 410.2019 473.6164 509.9175 539.2272 544.9954 560.1059 583.1839 619.5187 637.9868 699.8006 702.3107 742.6085 756.0287 768.5010 805.2919 822.8782 849.4181 861.2683 884.2396 924.2769 985.9480 989.5444 1029.0461 1064.4004 1102.9090 1118.4264 1172.4843 1203.0679 1237.4027 1248.1189 1274.4521 1339.2921 1396.0983 1423.5102 1453.2730 1463.3538 1530.8519 1592.6582 1608.7086 1651.2225 1692.0349 3137.5859 3157.9881 3189.2135 3226.1358 3269.3877 3506.1064 8.6328 5.1522 9.8019 6.1786 7.5057 6.0681 5.1427 8.9268 7.1985 8.6864 3.6648 7.3920 1.1364 6.9506 4.1301 6.5631 3.9306 7.4881 4.3937 7.6023 4.9287 3.0749 6.2115 1.5398 7.2440 1.4774 7.2481 1.3836 1.6148 6.1269 3.3162 1.3293 3.6143 3.6017 3.9349 1.4873 1.6818 1.7231 2.2264 1.4967 1.7856 2.4880 2.7466 6.4475 4.4840 6.8707 5.2349 8.7554 7.5843 7.8873 10.9508 1.0905 1.0929 1.0953 1.0929 1.1075 1.0650 0.0261 0.0452 0.1600 0.1294 0.1761 0.2428 0.2446 0.6763 0.5742 0.8068 0.3633 0.9769 0.1741 1.1907 0.7228 1.2131 0.7876 1.6933 1.0537 2.1935 1.4323 0.9991 2.0918 0.5358 2.7678 0.5894 3.0812 0.6047 0.7439 3.0839 1.8993 0.7669 2.2550 2.4042 2.8201 1.0961 1.3622 1.4694 2.0085 1.3737 1.7087 2.6294 3.1542 7.6977 5.5797 8.6687 7.2281 13.0849 11.5643 12.6704 18.4721 6.3252 6.4219 6.5637 6.7021 6.9747 7.7136 0.3725 3.9061 0.0090 6.0210 3.3886 9.6387 0.7958 0.5404 0.5115 5.3384 0.3726 3.7444 155.9511 5.5848 2.3127 1.4432 0.9986 4.4731 0.2144 57.7522 0.0704 50.2228 7.6195 34.1188 0.0040 5.2169 13.6259 15.1413 70.0215 75.4116 46.4737 0.6585 97.3316 53.2753 58.2064 97.6431 22.5975 6.4039 1.4991 147.8205 12.3462 18.6766 40.9449 69.9161 8.2081 33.5123 9.1501 150.2555 25.2895 23.9876 583.1666 9.0068 3.0526 1.9680 2.7612 0.2400 78.2802 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 -0.13 0.00 0.00 -0.24 0.00 0.00 0.46 0.00 0.00 -0.01 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