Gaussian 09 GINC-KIMIK2079 CBGUSER 000255976 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.11129999999991 0 1 AuxInfo=1/0/N:13,12,9,8,6,11,10,7,15,14,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22OO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s6;s6;s6;s8;s5s9;s7;s11s12;s1s2s10;s3s4s10;s8;s9;s12;s13;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10462.inp" -scrdir="/scratch/" chk=000255976.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 7 14 14 15 22 15 11 20 21 7 8 9 12 10 16 11 17 14 15 13 13 18 19 1.3616 1.4485 1.1945 1.3672 0.9994 1.2132 1.4198 1.0112 1.0115 1.4066 1.4368 1.418 1.4202 1.3663 1.1003 1.3923 1.0885 1.4599 1.474 1.4344 1.3748 1.0916 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 11 11 20 7 7 8 1 1 6 6 6 10 6 6 11 8 8 14 5 5 9 7 7 13 11 11 12 1 1 2 3 3 4 1 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 14 22 20 21 21 8 9 9 6 12 12 10 16 16 11 17 17 14 15 15 9 13 13 13 18 18 12 19 19 2 10 10 4 10 10 121.7123 112.187 115.6111 115.5518 111.2862 118.0116 118.7026 123.2858 122.2271 115.9333 121.8394 120.6119 119.0168 120.3713 119.8723 119.0597 121.0639 122.0844 118.3697 119.5459 120.7869 118.7367 120.2794 118.668 118.9109 122.4209 120.6378 119.1748 120.1834 111.271 115.3503 133.3785 120.3602 112.3928 127.2469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 22 22 20 20 21 21 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 16 16 6 6 17 17 8 8 15 15 8 8 14 14 5 5 9 9 7 7 18 18 1 1 1 1 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 7 7 14 14 15 15 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 6 12 2 10 4 10 9 13 9 13 1 12 1 12 10 16 10 16 11 17 11 17 13 18 13 18 14 15 14 15 5 13 5 13 1 2 1 2 3 4 3 4 12 19 12 19 11 19 11 19 -0.2445 179.8785 179.6362 -0.1959 0.1288 -179.9629 -156.0072 29.0786 -23.5222 161.5636 0.5198 -179.6104 -179.5868 0.283 -0.3458 179.6116 179.7661 -0.2766 -0.2728 -179.544 179.6146 0.3435 179.7539 -0.4374 -0.1236 179.6851 -0.096 179.9221 179.9472 -0.0347 -174.7247 0.1112 4.5316 179.3674 0.3631 -179.4216 -179.6552 0.5602 -177.7926 2.1079 2.225 -177.8745 174.9924 -4.2753 0.0517 -179.216 -0.0464 179.2139 -179.8481 -0.5878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 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 22 22 22 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= 5460 NPrTT= 28777 LenC2= 4955 LenP2D= 17175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.88D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00494 0.01113 0.01339 0.01412 0.01604 0.01780 0.01827 0.01854 0.01892 0.01940 0.01980 0.02016 0.02052 0.02104 0.02118 0.02126 0.02197 0.04847 0.05977 0.14205 0.15984 0.16000 0.16001 0.16012 0.16081 0.16140 0.21894 0.22536 0.23623 0.24066 0.24741 0.24943 0.25001 0.25027 0.25091 0.26045 0.28931 0.33654 0.34415 0.34647 0.34660 0.35050 0.36661 0.37410 0.38754 0.39754 0.40197 0.41717 0.43124 0.44428 0.45752 0.46038 0.47119 0.47786 0.49236 0.49902 0.51929 0.53241 0.95032 1.07077 RFO step: Lambda=-2.25127669D-06. 1 2 3 0.00165019 0.00000396 0.00000000 0.00000372 0.00000185 0.00000185 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 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 2.63201 2.78328 2.33994 2.62441 1.88306 2.38125 2.63441 1.91892 1.91915 2.69590 2.71387 2.68997 2.66706 2.62785 2.07275 2.67202 2.07227 2.79048 2.81979 2.71464 2.65047 2.06638 2.07225 2.14978 1.89001 2.11049 2.11173 2.06091 2.04488 2.08599 2.15232 2.11721 2.06254 2.10343 2.14396 2.09448 2.04475 2.10467 2.07707 2.10145 2.11947 2.02272 2.14100 2.12275 2.09266 2.06777 2.08322 2.08192 2.11804 2.12129 2.07964 2.08226 2.01564 1.99105 2.27648 2.12449 2.00102 2.15768 0.00174 -3.13930 3.14130 -0.00708 0.00204 3.14018 3.13799 -0.00530 0.00757 -3.13572 0.00253 -3.13962 -3.14051 0.00053 -0.00090 3.13954 -3.14099 -0.00055 -0.00035 3.14047 3.13970 -0.00266 3.14060 -0.00079 -0.00045 3.14135 -0.00498 3.13815 3.13774 -0.00232 3.14002 0.00011 -0.00080 -3.14071 0.00857 -3.14107 -3.13467 -0.00113 -3.12553 0.01253 0.01762 -3.12750 -3.13997 0.00089 -0.00003 3.14083 0.00020 -3.14066 3.14158 0.00072 0.00011 0.00001 0.00035 0.00009 0.00007 0.00025 0.00004 -0.00003 -0.00002 0.00013 -0.00009 -0.00006 -0.00010 0.00006 0.00003 0.00011 -0.00001 -0.00022 -0.00001 0.00000 0.00007 0.00000 0.00001 -0.00006 -0.00006 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00003 0.00006 -0.00009 0.00001 -0.00001 0.00001 0.00001 0.00010 -0.00011 0.00007 -0.00001 -0.00006 -0.00003 0.00002 0.00001 0.00007 -0.00004 -0.00003 0.00002 0.00007 -0.00009 0.00005 -0.00013 0.00008 -0.00005 -0.00007 -0.00022 0.00016 -0.00005 0.00003 0.00001 0.00003 -0.00006 -0.00004 -0.00005 -0.00003 -0.00002 0.00001 0.00002 0.00006 -0.00002 0.00002 0.00000 0.00000 0.00003 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00011 0.00012 0.00007 0.00008 0.00002 0.00000 0.00001 -0.00001 -0.00019 0.00026 -0.00020 0.00025 -0.00008 0.00001 -0.00007 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00013 0.00033 0.00017 -0.00015 0.00010 0.00039 0.00021 0.00000 0.00000 0.00027 -0.00026 -0.00015 -0.00021 0.00022 0.00003 0.00017 -0.00002 -0.00075 -0.00068 -0.00017 0.00013 -0.00003 0.00001 -0.00039 -0.00045 0.00009 0.00009 -0.00016 0.00008 -0.00007 -0.00001 0.00004 0.00008 -0.00012 -0.00012 0.00049 -0.00037 0.00025 -0.00010 -0.00015 0.00010 0.00024 -0.00034 -0.00008 0.00037 -0.00030 0.00007 0.00046 -0.00053 0.00017 0.00019 -0.00036 -0.00042 0.00031 0.00011 -0.00053 0.00044 0.00009 -0.00081 -0.00087 -0.00507 0.00234 -0.00077 0.00082 0.00564 0.00608 -0.00178 -0.00133 -0.00072 -0.00065 0.00013 0.00020 0.00053 0.00112 -0.00036 0.00024 -0.00049 -0.00040 0.00041 0.00050 0.00025 0.00018 0.00018 0.00012 0.00118 0.00146 0.00060 0.00088 0.00084 0.00040 0.00075 0.00031 -0.00250 0.00630 -0.00280 0.00600 0.00038 0.00200 0.00066 0.00229 -0.00044 -0.00026 -0.00001 0.00017 -0.00028 -0.00046 -0.00021 -0.00040 0.00009 -0.00006 0.00018 0.00031 0.00004 -0.00002 -0.00017 -0.00005 -0.00003 0.00008 -0.00001 0.00004 -0.00003 -0.00005 0.00003 0.00006 0.00001 0.00012 0.00057 0.00009 0.00006 0.00002 0.00002 0.00017 0.00004 -0.00013 -0.00012 0.00027 -0.00013 0.00012 0.00001 -0.00008 0.00002 0.00005 0.00022 -0.00002 -0.00020 -0.00018 0.00002 0.00017 -0.00008 0.00009 -0.00001 0.00032 -0.00037 0.00006 -0.00014 -0.00031 0.00045 0.00009 -0.00028 0.00019 0.00042 -0.00009 -0.00033 0.00062 -0.00073 0.00011 -0.00014 -0.00051 0.00030 0.00074 0.00002 -0.00036 -0.00163 -0.00023 -0.00373 -0.00233 -0.00031 0.00007 -0.00025 0.00012 0.00011 0.00038 0.00005 0.00032 0.00043 0.00067 0.00049 0.00073 0.00003 -0.00008 -0.00033 -0.00044 0.00054 0.00046 0.00028 0.00019 0.00062 -0.00075 0.00038 -0.00099 -0.00093 -0.00040 -0.00083 -0.00030 -0.00197 -0.00235 -0.00206 -0.00244 -0.00080 -0.00052 0.00055 0.00083 -0.00001 -0.00029 0.00011 -0.00018 0.00021 0.00027 0.00035 0.00017 0.00014 0.00037 0.00004 -0.00004 -0.00003 0.00036 -0.00027 -0.00011 -0.00023 0.00017 0.00007 0.00023 -0.00001 -0.00063 -0.00011 -0.00008 0.00019 -0.00001 0.00003 -0.00022 -0.00042 -0.00004 -0.00003 0.00012 -0.00005 0.00005 0.00000 -0.00004 0.00010 -0.00007 0.00010 0.00047 -0.00057 0.00007 -0.00008 0.00002 0.00001 0.00033 -0.00035 0.00024 0.00000 -0.00024 -0.00007 0.00016 -0.00008 0.00026 -0.00009 -0.00017 0.00001 0.00022 -0.00020 0.00009 -0.00029 0.00020 -0.00095 -0.00139 -0.00478 0.00309 -0.00075 0.00046 0.00401 0.00585 -0.00550 -0.00366 -0.00103 -0.00058 -0.00012 0.00032 0.00064 0.00150 -0.00031 0.00056 -0.00006 0.00026 0.00090 0.00123 0.00028 0.00011 -0.00015 -0.00032 0.00172 0.00192 0.00088 0.00107 0.00146 -0.00035 0.00113 -0.00068 -0.00342 0.00591 -0.00363 0.00570 -0.00159 -0.00035 -0.00140 -0.00015 -0.00125 -0.00078 0.00053 0.00100 -0.00028 -0.00075 -0.00011 -0.00057 2.63222 2.78356 2.34029 2.62458 1.88320 2.38162 2.63445 1.91888 1.91913 2.69625 2.71360 2.68987 2.66683 2.62802 2.07281 2.67225 2.07226 2.78985 2.81967 2.71457 2.65066 2.06637 2.07227 2.14956 1.88960 2.11046 2.11170 2.06103 2.04482 2.08605 2.15232 2.11717 2.06264 2.10337 2.14406 2.09495 2.04418 2.10473 2.07699 2.10146 2.11948 2.02305 2.14065 2.12300 2.09266 2.06753 2.08315 2.08208 2.11796 2.12154 2.07955 2.08209 2.01565 1.99127 2.27627 2.12457 2.00073 2.15788 0.00079 -3.14069 3.13652 -0.00399 0.00128 3.14064 -3.14118 0.00054 0.00207 -3.13939 0.00150 -3.14020 -3.14063 0.00085 -0.00026 3.14104 -3.14129 0.00001 -0.00042 3.14073 3.14060 -0.00143 3.14088 -0.00068 -0.00060 3.14103 -0.00326 3.14007 3.13861 -0.00124 3.14148 -0.00025 0.00033 -3.14139 0.00515 -3.13517 -3.13830 0.00457 -3.12712 0.01219 0.01623 -3.12765 -3.14121 0.00011 0.00051 -3.14135 -0.00009 -3.14141 3.14148 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000085 0.007571 0.001650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.453365e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 7 14 14 15 22 15 11 20 21 7 8 9 12 10 16 11 17 14 15 13 13 18 19 1.3928 1.4729 1.2382 1.3888 0.9965 1.2601 1.3941 1.0154 1.0156 1.4266 1.4361 1.4235 1.4113 1.3906 1.0969 1.414 1.0966 1.4767 1.4922 1.4365 1.4026 1.0935 1.0966 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 15 11 11 20 7 7 8 1 1 6 6 6 10 6 6 11 8 8 14 5 5 9 7 7 13 11 11 12 1 1 2 3 3 4 1 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 14 22 20 21 21 8 9 9 6 12 12 10 16 16 11 17 17 14 15 15 9 13 13 13 18 18 12 19 19 2 10 10 4 10 10 123.1734 108.2898 120.9224 120.993 118.0816 117.1627 119.5187 123.3186 121.3071 118.175 120.5179 122.8397 120.0047 117.1556 120.5886 119.0073 120.4041 121.4366 115.8931 122.6703 121.6248 119.9009 118.4743 119.3598 119.2853 121.3549 121.5408 119.1547 119.3045 115.4874 114.0788 130.4324 121.7241 114.6498 123.6258 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 14 14 7 7 22 22 20 20 21 21 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 16 16 6 6 17 17 8 8 15 15 8 8 14 14 5 5 9 9 7 7 18 1 1 1 1 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 7 7 14 14 15 15 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 6 12 2 10 4 10 9 13 9 13 1 12 1 12 10 16 10 16 11 17 11 17 13 18 13 18 14 15 14 15 5 13 5 13 1 2 1 2 3 4 3 4 12 19 12 19 11 19 11 0.0998 -179.8689 179.9832 -0.4056 0.1167 179.9188 -180.2061 -0.3039 0.434 -179.6638 0.1451 -179.8869 -179.9378 0.0302 -0.0515 179.8822 -179.9653 -0.0316 -0.0203 179.9357 179.8914 -0.1525 179.9434 -0.045 -0.0256 179.986 -0.2855 179.8028 179.779 -0.1327 179.9097 0.0061 -0.0457 -179.9493 0.491 -179.9701 -179.6033 -0.0645 -179.0797 0.7181 1.0098 -179.1923 -179.9068 0.0511 -0.0015 -180.0436 0.0112 -179.9466 179.9993 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 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-0.06466 0.06344 0.34703 -0.29601 0.11308 -0.13633 0.77975 0.43348 0.51850 0.47688 0.08304 -0.43593 0.09709 0.17804 0.14181 0.01376 -0.05227 -0.16274 -0.22264 -0.18472 0.20562 -0.02936 0.01771 0.04778 -0.03957 0.05074 -0.03621 -0.02174 -0.01615 0.03514 -0.01471 -0.00310 -0.00556 -0.00054 -0.00138 -0.00705 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 N 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 22 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 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 N 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|22 H 1S|2S 1.13237 0.85921 0.95431 0.89548 1.00630 1.20971 1.22328 0.12607 0.37513 0.45342 1.13246 0.85915 0.97946 0.83155 1.21543 1.18021 1.01231 0.29371 0.27470 0.34113 1.13233 0.85938 0.95410 0.88097 0.99067 1.21381 1.25687 0.19952 0.40276 0.50701 1.13244 0.85924 0.97115 0.83861 1.29418 1.08469 1.03398 0.43874 0.20985 0.37026 1.15920 0.83115 0.82840 0.79278 0.95150 0.96702 1.19647 0.18335 0.17137 0.55390 1.17424 0.81393 0.75284 0.37141 0.92931 0.91159 0.81566 -0.15517 -0.26757 0.22929 1.17434 0.81380 0.77206 0.32968 0.84430 0.90750 0.81816 -0.01648 0.03442 0.18817 1.17442 0.81380 0.75934 0.60050 0.93264 0.97464 0.69122 0.02945 0.18248 0.19042 1.17425 0.81406 0.74141 0.56527 0.90855 0.93395 0.81555 0.13985 0.20150 0.25953 1.17422 0.81398 0.74942 0.43029 0.92064 0.89234 0.84460 -0.04573 -0.07896 0.25280 1.17440 0.81405 0.76592 0.33606 0.86983 0.90906 0.79101 -0.08707 -0.16205 0.19032 1.17433 0.81406 0.75207 0.53211 0.90947 0.95599 0.77428 0.02827 0.15460 0.23359 1.17434 0.81408 0.75135 0.55256 0.94931 0.90579 0.77430 0.15727 0.03204 0.24400 1.17449 0.81380 0.79665 0.22341 0.79046 0.92667 0.78324 0.10001 0.15098 0.15661 1.17451 0.81384 0.80552 0.18592 0.88465 0.86001 0.75212 0.13621 0.10928 0.16319 0.50622 0.20840 0.51667 0.23873 0.51043 0.21882 0.51553 0.24520 0.50473 0.20461 0.50470 0.20509 0.46890 0.14604 5.8425 2.8600 -1.0131 6.5833 -63.3047 -90.4315 -87.5738 -0.6754 -6.1481 -1.7619 17.1320 -9.9948 -7.1371 -0.6754 -6.1481 -1.7619 33.4389 2.5167 -14.7766 62.7293 20.3737 -31.8096 -21.1758 -5.7983 -7.2067 -7.5676 -2471.3037 -935.2831 -90.6641 2.5284 -155.2096 60.9171 -20.9806 0.9474 -16.9834 -766.3438 -642.8214 -175.4278 -46.5246 -8.7710 -8.0421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11129999999991 AuxInfo=1/0/N:13,12,9,8,6,11,10,7,15,14,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22OO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s6;s6;s6;s8;s5s9;s7;s11s12;s1s2s10;s3s4s10;s8;s9;s12;s13;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296103 0.000000 4.331405 2.766319 0.000000 4.902861 4.357934 2.314515 0.000000 5.632016 7.756920 8.614566 7.527362 0.000000 2.457651 4.169880 4.905456 4.239500 3.748712 0.000000 1.392797 3.588196 5.130121 5.087049 4.239738 1.426606 0.000000 2.807325 3.682744 3.673015 2.804536 4.967626 1.436116 2.442998 0.000000 3.745761 5.590928 6.175188 5.128123 2.451516 1.423473 2.462234 2.516847 0.000000 2.474771 2.466871 2.425665 2.428353 6.211638 2.482370 2.843287 1.390597 3.793820 0.000000 4.238558 6.372403 7.369813 6.506391 1.394068 2.464558 2.846002 3.799859 1.413972 4.946742 0.000000 2.405845 4.699826 6.510906 6.471294 3.740016 2.464142 1.411350 3.748573 2.844747 4.254385 2.477648 0.000000 3.688157 5.972131 7.488932 7.062287 2.450235 2.823466 2.429028 4.257817 2.449438 5.106643 1.436528 1.402566 0.000000 1.472851 1.238241 2.868640 3.765229 6.579724 2.940037 2.520735 2.501248 4.363172 1.476658 5.208160 3.787335 4.948738 0.000000 3.882776 3.101092 1.388780 1.260103 7.408650 3.802021 4.331851 2.443890 4.957143 1.492167 6.233679 5.743175 6.540775 2.604977 0.000000 3.904043 4.581560 3.945562 2.394478 5.138858 2.200214 3.445642 1.096851 2.776884 2.128178 4.182441 4.653871 4.932087 3.475904 2.569094 0.000000 4.630310 6.240176 6.370618 4.942668 2.710698 2.177774 3.450756 2.754652 1.096596 4.140995 2.184330 3.941230 3.452611 5.002870 5.046660 2.561459 0.000000 2.618248 4.767759 6.939310 7.212894 4.629505 3.449162 2.167354 4.609759 3.938155 4.870430 3.474494 1.093479 2.181502 4.090951 6.354272 5.590107 5.034567 0.000000 4.565699 6.861137 8.533832 8.158755 2.677472 3.920050 3.421050 5.354242 3.440633 6.173753 2.191110 2.162238 1.096585 5.911916 7.621383 6.015741 4.358951 2.508369 0.000000 6.194769 8.407254 9.469017 8.489159 1.015449 4.566265 4.826873 5.864007 3.371551 7.048434 2.104627 4.055213 2.658466 7.275150 8.307148 6.111018 3.722348 4.774983 2.450634 0.000000 6.236263 8.236420 8.785954 7.451096 1.015573 4.093273 4.855126 5.114949 2.679282 6.448861 2.105440 4.575004 3.377919 7.021033 7.503560 5.067062 2.508444 5.531337 3.690977 1.741670 0.000000 5.316698 3.724454 0.996475 2.367436 9.352987 5.708976 6.057423 4.385738 6.901642 3.271225 8.159898 7.452283 8.376011 3.859974 1.946859 4.451024 6.975046 7.916886 9.436771 10.243223 9.445405 0.000000 1.3589298 0.3492166 0.2778258 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= 159 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 28777 LenC2= 4932 LenP2D= 17050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.38D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -739.696190733333 -739.768589923193 -0.072399189860 -739.825891506039 -0.057301582846 -739.359060499891 0.466831006148 -739.980462651604 -0.621402151713 -740.001329108069 -0.020866456465 -740.008421992187 -0.007092884118 -740.009867862618 -0.001445870432 -740.009925326502 -0.000057463884 -740.009935102922 -0.000009776421 -740.009927016524 0.000008086399 -740.009925518037 0.000001498486 -740.009927381650 -0.000001863613 -740.009927351219 0.000000030431 -740.009927401574 -0.000000050355 -740.009927404285 -0.000000002711 -740.009927404449 -0.000000000164 -740.009927404455 -0.000000000006 -740.009927404458 -0.000000000002 -740.009927404 19 7.375157988531e+02 -3.586576436383e+03 1.181540986445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.29860408e+00 1.12520082e+00 -3.98593171e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.004894174 -0.001688039 0.000268817 -0.063358114 -0.045401308 -0.001963491 -0.020995984 -0.020323213 0.000660102 -0.000423163 0.071261211 0.000461255 -0.009738407 -0.005817430 -0.009418205 0.000049214 0.011809898 0.000170341 0.019749500 -0.012665483 -0.000712150 0.017953900 0.008830585 -0.000226299 -0.006872052 0.000980122 -0.000298147 -0.012833408 -0.002576220 0.000236401 0.021199487 0.003101682 0.006787738 -0.017058417 -0.004497439 -0.000584460 0.013570742 0.011159878 0.000171313 0.038699590 0.022720806 0.000840108 0.000140873 -0.043606989 -0.000335175 -0.003108941 -0.002979838 -0.000165905 0.000423058 0.005188921 0.000423896 -0.000441854 -0.000952369 -0.000184941 0.002960297 -0.000940224 0.000176135 0.009976522 -0.006970957 0.001077049 -0.001502334 0.011456159 0.002755015 0.006715319 0.001910247 -0.000139397 0.071261211 0.016969008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -740.027500308274 -740.027589625341 -0.000089317067 -740.027587511247 0.000002114094 -740.027590554924 -0.000003043677 -740.027590669979 -0.000000115055 -740.027590777709 -0.000000107730 -740.027590778973 -0.000000001264 -740.027590779168 -0.000000000195 -740.027590779209 -0.000000000041 -740.027590779224 -0.000000000015 -740.027590779 10 7.366797221316e+02 -3.560811826319e+03 1.169237034828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822639 -18.811840 -18.765781 -18.759236 -14.029338 -10.045016 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105.840035 7.366797221316D+02 PT1193.200S 2018-02-12T19:29:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N C C C C C C C C C C H H H H H H H -0.235280 -0.120111 -0.397414 -0.233141 -0.635161 0.424486 0.134046 -0.348921 -0.553915 0.046399 0.398463 -0.328782 -0.355044 0.083686 0.114757 0.285386 0.244603 0.270748 0.239268 0.290660 0.290210 0.385059 0.00000 -10.04502 -10.03746 -9.98804 -9.97777 -9.95430 -9.95358 -9.94664 -9.93643 -9.93126 -9.92848 -1.02182 -1.01328 -0.95086 -0.93629 -0.86458 -0.79956 -0.76961 -0.71029 -0.69172 -0.63544 -0.59980 -0.58356 -0.57428 -0.51785 -0.51706 -0.49982 -0.46985 -0.44937 -0.42303 -0.42071 -0.41406 -0.40465 -0.39534 -0.39458 -0.38511 -0.36837 -0.36615 -0.34775 -0.33885 -0.32677 -0.31029 -0.30623 -0.27525 -0.26181 -0.23850 -0.23682 -0.23046 -0.19019 -0.12456 -0.05852 -0.04788 -0.02861 0.03405 0.04172 0.05204 0.05643 0.08319 0.08567 0.10251 0.10701 0.13282 0.13702 0.14468 0.15978 0.16563 0.17564 0.20310 0.20866 0.22411 0.22891 0.23641 0.25111 0.26342 0.26896 0.27165 0.28545 0.29181 0.29372 0.30589 0.33110 0.33900 0.34024 0.35464 0.35703 0.36520 0.37128 0.37656 0.38247 0.39291 0.39697 0.40819 0.41914 0.42763 0.43424 0.44784 0.45111 0.47750 0.48692 0.50762 0.50949 0.51690 0.54290 0.56593 0.60000 0.60391 0.61697 0.63622 0.65076 0.65816 0.68909 0.71059 0.73352 0.74561 0.74569 0.76648 0.78247 0.80025 0.82502 0.84829 0.85444 0.87028 0.88010 0.88597 0.92868 0.94075 0.96348 0.97983 1.00975 1.02725 1.06167 1.08857 1.10916 1.12510 1.13847 1.16850 1.23323 1.29516 1.35682 1.37952 1.43249 1.58632 1.69149 1.71943 1.75240 22.22390 22.41984 22.48486 22.52360 22.54576 22.57744 22.63249 22.68637 22.72487 22.76112 31.47289 41.46278 41.51536 41.54164 41.55911 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82264 -18.81184 -18.76578 -18.75924 -14.02934 -10.04502 -10.03746 -9.98804 -9.97777 -9.95430 -9.95358 -9.94664 -9.93643 -9.93126 -9.92848 -1.02182 -1.01328 -0.95086 -0.93629 -0.86458 -0.79956 -0.76961 -0.71029 -0.69172 -0.63544 -0.59980 -0.58356 -0.57428 -0.51785 -0.51706 -0.49982 -0.46985 -0.44937 -0.42303 -0.42071 -0.41406 -0.40465 -0.39534 -0.39458 -0.38511 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1.13240 0.85924 0.95305 0.90387 0.98599 1.20679 1.22360 0.14648 0.38087 0.45935 1.13256 0.85908 0.98297 0.85409 1.16364 1.18808 1.01722 0.29390 0.30596 0.35809 1.13239 0.85930 0.95941 0.89079 0.98609 1.19407 1.25888 0.20021 0.39760 0.50476 1.13253 0.85917 0.97437 0.86044 1.30033 1.04122 1.03342 0.46318 0.21627 0.38613 1.15901 0.83144 0.80907 0.75817 0.95592 0.97258 1.23099 0.19858 0.22007 0.56756 1.17427 0.81392 0.75296 0.39146 0.92655 0.90695 0.80733 -0.16539 -0.27820 0.22769 1.17438 0.81384 0.76963 0.34726 0.83383 0.89312 0.82181 -0.02356 0.03657 0.19449 1.17444 0.81381 0.76012 0.60773 0.92637 0.97721 0.68435 0.00776 0.19246 0.19529 1.17427 0.81409 0.74004 0.58141 0.89900 0.92735 0.81587 0.16507 0.20288 0.26573 1.17429 0.81401 0.74815 0.46075 0.90698 0.88281 0.83554 -0.05482 -0.08314 0.25825 1.17441 0.81409 0.76610 0.31538 0.87136 0.90769 0.78550 -0.11313 -0.23242 0.18422 1.17434 0.81409 0.75143 0.54114 0.90209 0.95439 0.77287 0.02886 0.14733 0.23693 1.17436 0.81411 0.74910 0.57048 0.93794 0.89856 0.77899 0.17196 0.05006 0.25376 1.17460 0.81384 0.79417 0.27064 0.77558 0.90609 0.76676 0.09799 0.14661 0.16534 1.17461 0.81388 0.80380 0.23864 0.86021 0.85331 0.73444 0.12104 0.10455 0.17408 0.50658 0.20338 0.51317 0.24829 0.50957 0.22524 0.51366 0.25636 0.49442 0.19233 0.49424 0.19181 0.47294 0.14370 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 O O O O N C C C C C C C C C C H H H H H H H -0.251643 -0.155583 -0.383499 -0.267054 -0.703380 0.442449 0.138630 -0.339558 -0.585711 0.057184 0.526804 -0.323465 -0.399300 0.088390 0.121442 0.290039 0.238538 0.265185 0.229978 0.313242 0.313954 0.383359 0.00000 2.74583186e+00 1.33176393e+00 5.55655328e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9792 3.3850 0.0141 7.7568 -58.7404 -90.9152 -88.1592 -0.8798 -0.1801 0.1737 20.5312 -11.6436 -8.8876 -0.8798 -0.1801 0.1737 74.5740 10.1197 -10.8913 67.7621 42.7759 -2.1936 -19.5495 -4.1347 -4.2693 1.0760 -2356.9829 -985.4799 -90.3851 -17.3931 8.3632 59.5255 -10.2811 25.1505 -10.4618 -755.0926 -654.0300 -183.1954 1.1755 13.0013 -9.8048 0 -740.0275908 8.564E-9 1.856E-4 15.2644388,-8.6567368,-6.607702,-0.6540978,-0.1338756,0.1291785 C01 [X(C10H7N1O4)] 2.7458319 1.3317639 0.0055566 @ -0.000098798 -0.000100288 -0.000204868 -0.000295229 -0.000198453 -0.000398522 0.000012426 -0.000185829 -0.000087069 -0.000031379 0.000253476 -0.000027316 0.000095987 0.000008870 0.000155311 -0.000046996 0.000198247 0.000017019 0.000179063 -0.000097311 -0.000105973 0.000259544 -0.000077242 -0.000025160 -0.000156711 -0.000024478 0.000019919 -0.000106957 -0.000173432 -0.000325835 0.000129113 0.000000000 -0.000132643 -0.000126496 -0.000046910 0.000011549 -0.000035844 0.000079255 0.000002824 0.000308151 0.000443559 0.001020492 0.000065490 -0.000126021 0.000093895 -0.000074302 0.000016259 0.000036994 -0.000006721 -0.000010117 0.000020845 0.000000681 -0.000000814 -0.000011062 0.000007866 -0.000003938 0.000015646 -0.000033010 -0.000003060 -0.000027413 -0.000009030 -0.000021978 -0.000058680 -0.000036847 0.000070204 0.000010049 198.11129999999991 AuxInfo=1/0/N:13,12,9,8,6,11,10,7,15,14,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22OO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s6;s6;s6;s8;s5s9;s7;s11s12;s1s2s10;s3s4s10;s8;s9;s12;s13;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000255976 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H7NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:13,12,9,8,6,11,10,7,15,14,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22OO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s6;s6;s6;s8;s5s9;s7;s11s12;s1s2s10;s3s4s10;s8;s9;s12;s13;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27698.inp" -scrdir="/scratch/" chk=000255976-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 000255976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001024 0.000187 0.041099 0.009104 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.328839e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 914.8674237008 164 388 164 53 53 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 22 22 22 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 0 198.11129999999991 AuxInfo=1/0/N:13,12,9,8,6,11,10,7,15,14,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22OO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s6;s6;s6;s8;s5s9;s7;s11s12;s1s2s10;s3s4s10;s8;s9;s12;s13;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296104 0.000000 4.331405 2.766320 0.000000 4.902860 4.357935 2.314516 0.000000 5.632016 7.756921 8.614566 7.527362 0.000000 2.457651 4.169880 4.905456 4.239500 3.748713 0.000000 1.392797 3.588197 5.130121 5.087049 4.239738 1.426606 0.000000 2.807324 3.682745 3.673016 2.804536 4.967625 1.436115 2.442998 0.000000 3.745761 5.590929 6.175188 5.128123 2.451516 1.423473 2.462234 2.516846 0.000000 2.474770 2.466872 2.425666 2.428353 6.211638 2.482369 2.843287 1.390597 3.793819 0.000000 4.238558 6.372404 7.369814 6.506391 1.394068 2.464559 2.846002 3.799859 1.413972 4.946742 0.000000 2.405845 4.699827 6.510907 6.471294 3.740016 2.464142 1.411350 3.748573 2.844748 4.254385 2.477648 0.000000 3.688158 5.972132 7.488933 7.062287 2.450235 2.823467 2.429029 4.257817 2.449439 5.106643 1.436528 1.402567 0.000000 1.472850 1.238242 2.868640 3.765230 6.579724 2.940036 2.520734 2.501248 4.363172 1.476658 5.208159 3.787335 4.948738 0.000000 3.882776 3.101093 1.388780 1.260103 7.408650 3.802021 4.331852 2.443891 4.957143 1.492167 6.233679 5.743176 6.540776 2.604978 0.000000 3.904042 4.581560 3.945562 2.394477 5.138858 2.200214 3.445642 1.096851 2.776884 2.128178 4.182441 4.653872 4.932088 3.475905 2.569094 0.000000 4.630310 6.240176 6.370618 4.942667 2.710698 2.177774 3.450756 2.754652 1.096596 4.140994 2.184330 3.941230 3.452611 5.002869 5.046660 2.561459 0.000000 2.618248 4.767760 6.939311 7.212894 4.629504 3.449162 2.167354 4.609759 3.938155 4.870430 3.474493 1.093479 2.181501 4.090951 6.354272 5.590107 5.034567 0.000000 4.565699 6.861137 8.533832 8.158755 2.677471 3.920050 3.421050 5.354241 3.440633 6.173752 2.191109 2.162238 1.096584 5.911916 7.621382 6.015741 4.358950 2.508369 0.000000 6.194770 8.407255 9.469018 8.489159 1.015449 4.566265 4.826873 5.864007 3.371552 7.048434 2.104627 4.055213 2.658466 7.275150 8.307149 6.111019 3.722348 4.774982 2.450634 0.000000 6.236263 8.236420 8.785954 7.451095 1.015573 4.093273 4.855126 5.114948 2.679281 6.448860 2.105440 4.575004 3.377919 7.021033 7.503560 5.067062 2.508444 5.531337 3.690977 1.741671 0.000000 5.316697 3.724454 0.996474 2.367436 9.352987 5.708975 6.057422 4.385738 6.901642 3.271225 8.159898 7.452283 8.376011 3.859975 1.946858 4.451024 6.975046 7.916886 9.436770 10.243223 9.445404 0.000000 C10H7NO4 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 0 198.11129999999991 AuxInfo=1/0/N:13,12,9,8,6,11,10,7,15,14,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22OO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s6;s6;s6;s8;s5s9;s7;s11s12;s1s2s10;s3s4s10;s8;s9;s12;s13;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3589296 0.3492165 0.2778258 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= 5460 NPrTT= 28777 LenC2= 4932 LenP2D= 17050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.38D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 160 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -739.713566550553 -739.770281994820 -0.056715444267 -739.811984608167 -0.041702613347 -739.303132735423 0.508851872743 -739.998454532425 -0.695321797001 -740.012714702379 -0.014260169954 -740.024460400264 -0.011745697886 -740.027372191174 -0.002911790910 -740.027536460745 -0.000164269571 -740.027553595259 -0.000017134514 -740.027556507863 -0.000002912605 -740.027594550274 -0.000038042411 -740.027594551144 -0.000000000869 -740.027594669701 -0.000000118557 -740.027594726533 -0.000000056832 -740.027594748410 -0.000000021877 -740.027594750381 -0.000000001971 -740.027594750445 -0.000000000064 -740.027594750479 -0.000000000034 -740.027594750462 0.000000000017 -740.027594750 20 7.366796885831e+02 -3.560811647444e+03 1.169236940409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 402653184 MDV= 311014452 LenX= 311014452 LenY= 310987115 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789927. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.53D-15 1.45D-09 XBig12= 1.02D+03 1.93D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.53D-15 1.45D-09 XBig12= 2.89D+02 3.99D+00. 66 vectors produced by pass 2 Test12= 8.53D-15 1.45D-09 XBig12= 1.18D+00 1.16D-01. 66 vectors produced by pass 3 Test12= 8.53D-15 1.45D-09 XBig12= 9.41D-04 4.10D-03. 59 vectors produced by pass 4 Test12= 8.53D-15 1.45D-09 XBig12= 2.09D-07 5.26D-05. 17 vectors produced by pass 5 Test12= 8.53D-15 1.45D-09 XBig12= 1.67D-11 4.10D-07. 2 vectors produced by pass 6 Test12= 8.53D-15 1.45D-09 XBig12= 3.44D-15 8.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 342 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.505 4.869 136.588 -0.059 0.118 50.161 546.104 20.881 330.281 -0.320 0.617 73.246 (Enter /mnt/data/applications/G09/g09/l716.exe) PT869.800S 2018-02-12T19:33:04.000+01:00 -18.82264 -18.81184 -18.76578 -18.75924 -14.02934 -10.04502 -10.03746 -9.98804 -9.97777 -9.95430 -9.95358 -9.94664 -9.93644 -9.93126 -9.92848 -1.02182 -1.01328 -0.95087 -0.93629 -0.86458 -0.79956 -0.76961 -0.71029 -0.69172 -0.63544 -0.59980 -0.58356 -0.57428 -0.51785 -0.51706 -0.49982 -0.46985 -0.44937 -0.42303 -0.42071 -0.41406 -0.40465 -0.39534 -0.39458 -0.38511 -0.36837 -0.36615 -0.34775 -0.33885 -0.32677 -0.31029 -0.30623 -0.27525 -0.26181 -0.23850 -0.23682 -0.23046 -0.19019 -0.12456 -0.05852 -0.04788 -0.02861 0.03405 0.04172 0.05204 0.05643 0.08319 0.08567 0.10251 0.10701 0.13282 0.13702 0.14468 0.15978 0.16563 0.17564 0.20310 0.20866 0.22410 0.22891 0.23641 0.25111 0.26343 0.26895 0.27165 0.28545 0.29181 0.29372 0.30589 0.33109 0.33899 0.34024 0.35464 0.35703 0.36520 0.37128 0.37656 0.38247 0.39291 0.39697 0.40819 0.41914 0.42763 0.43424 0.44784 0.45111 0.47750 0.48692 0.50762 0.50948 0.51690 0.54290 0.56593 0.59999 0.60390 0.61697 0.63622 0.65076 0.65816 0.68909 0.71059 0.73352 0.74561 0.74569 0.76649 0.78248 0.80025 0.82502 0.84828 0.85444 0.87029 0.88011 0.88597 0.92868 0.94076 0.96348 0.97983 1.00977 1.02726 1.06167 1.08857 1.10916 1.12510 1.13848 1.16851 1.23324 1.29516 1.35682 1.37952 1.43248 1.58632 1.69148 1.71943 1.75239 22.22390 22.41984 22.48486 22.52360 22.54576 22.57743 22.63249 22.68637 22.72487 22.76112 31.47289 41.46278 41.51536 41.54164 41.55911 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 O O O O N C C C C C C C C C C H H H H H H H -0.251636 -0.155584 -0.383498 -0.267057 -0.703373 0.442447 0.138599 -0.339541 -0.585688 0.057175 0.526829 -0.323468 -0.399332 0.088388 0.121452 0.290040 0.238535 0.265182 0.229981 0.313241 0.313953 0.383357 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 N C C C C C C C C C C -0.251636 -0.155584 -0.000141 -0.267057 -0.076179 0.442447 0.138599 -0.049502 -0.347154 0.057175 0.526829 -0.058286 -0.169351 0.088388 0.121452 0.00000 -2.76685657e+00 -1.28743001e+00 1.70910231e-02 2.49504632e+02 4.86945839e+00 1.36587671e+02 -5.85350461e-02 1.17536197e-01 5.01611336e+01 -9.3327 0.0007 0.0009 0.0009 2.3057 6.8932 28.5236 58.7724 85.4315 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4981 58.7704 85.4282 152.0805 168.5394 245.3016 260.6564 308.3630 347.2567 352.7413 361.3982 385.8450 387.1142 397.2283 424.6622 451.4115 532.8319 568.5724 578.1559 581.4662 612.1611 671.8410 679.8608 700.5024 737.9566 763.4369 772.7913 826.7652 830.5321 857.3256 859.6513 944.7370 952.5650 985.2390 1041.5319 1042.5517 1126.7123 1135.4344 1210.5668 1219.4428 1268.3217 1306.0007 1351.2725 1368.0646 1419.8000 1448.2495 1489.7115 1567.9199 1586.7860 1610.5084 1639.5584 1651.0678 1701.2392 3130.4451 3133.7619 3137.7161 3176.9531 3507.7254 3569.6843 3708.4338 9.6075 6.9202 5.9678 6.8005 6.3852 5.2648 5.9401 8.4579 7.4863 1.0999 4.0545 3.5706 4.9474 1.4145 4.5857 2.8399 7.7497 6.9942 6.5410 2.0638 1.7480 5.5075 4.0090 7.3985 3.2313 8.0782 6.0608 1.5220 9.1990 6.9101 1.7000 2.8220 1.3618 1.4663 3.6425 1.4751 2.0257 1.4335 1.5993 2.9143 1.6439 2.0543 3.0494 3.1285 8.0666 5.3119 3.6565 6.9412 7.1959 7.2816 2.1853 1.8281 12.7077 1.0913 1.0906 1.0920 1.0954 1.0638 1.0452 1.1041 0.0046 0.0141 0.0257 0.0927 0.1069 0.1867 0.2378 0.4738 0.5319 0.0806 0.3120 0.3132 0.4368 0.1315 0.4872 0.3410 1.2963 1.3322 1.2882 0.4111 0.3860 1.4647 1.0918 2.1390 1.0368 2.7740 2.1326 0.6130 3.7385 2.9924 0.7402 1.4840 0.7280 0.8386 2.3281 0.9446 1.5151 1.0889 1.3809 2.5533 1.5581 2.0644 3.2805 3.4499 9.5807 6.5642 4.7811 10.0538 10.6750 11.1276 3.4612 2.9362 21.6694 6.3008 6.3100 6.3342 6.5138 7.7120 7.8474 8.9458 4.2520 0.0026 0.1979 3.6518 0.2282 1.7768 0.5961 1.0476 4.8907 60.1362 13.9310 43.0626 21.9156 197.7043 1.8468 1.7184 9.1813 52.4260 59.7236 74.3608 54.5636 23.3353 34.3825 5.1555 2.2877 29.0371 1.0059 51.4274 73.3193 3.8752 26.7568 5.4457 0.0238 22.0079 213.7167 1.4606 224.3136 54.8215 29.1487 2.0024 2.8177 186.5098 10.4615 31.8706 13.6918 9.9271 84.7708 430.1455 120.2965 149.6556 27.4010 224.9504 531.5352 7.9600 19.6669 0.9905 4.0018 48.1493 102.8787 24.5103 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 -0.28 -0.01 0.00 0.59 0.01 0.00 -0.34 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 0.14 0.00 0.00 0.10 0.00 0.00 0.02 -0.01 0.00 0.61 0.00 0.00 -0.14 0.00 0.00 0.34 0.00 0.00 0.06 0.00 0.00 -0.29 0.00 0.00 0.20 0.00 0.00 0.05 0.00 0.00 -0.13 0.00 0.00 0.06 0.00 0.00 0.15 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 -0.28 0.00 0.00 -0.19 0.00 0.00 0.11 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 0.30 0.00 0.00 -0.45 0.00 0.00 -0.30 0.00 0.00 0.13 0.00 0.00 0.38 0.00 0.00 -0.05 0.00 0.00 -0.13 0.00 0.00 0.19 0.00 0.00 0.07 0.00 0.00 0.19 0.00 0.00 0.23 0.00 0.00 -0.27 0.00 0.00 -0.14 0.00 0.00 -0.29 0.00 0.00 -0.20 0.00 0.00 -0.13 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.35 0.00 0.00 -0.28 0.00 0.00 0.13 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