Gaussian 09 GINC-KIMIK2032 CBGUSER 000279482 EM64L-G09RevD.01 22-Mar-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 116.077 0 1 AuxInfo=1/0/N:6,7,8,4,5,9,2,3,1/E:(1,2)/CRV:6.3,9.1/rA:23O1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3;s1s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5433.inp" -scrdir="/scratch/" chk=000279482.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000279482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 4 6 7 5 8 9 5 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.2223 1.4994 1.4938 1.4938 1.4824 1.477 1.394 1.5456 1.1098 1.1114 1.1174 1.1113 1.1014 1.1026 1.1 1.1022 1.0996 1.1014 1.105 1.1041 1.1015 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 4 6 5 5 8 2 2 2 5 5 10 3 3 3 4 4 12 2 2 2 14 14 15 2 2 2 17 17 18 3 3 3 20 20 21 1 1 3 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 6 7 7 8 9 9 5 10 11 10 11 11 4 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 23 23 110.8812 110.5955 110.1306 117.3446 120.8647 121.5773 107.4614 109.539 113.6989 109.7446 109.8465 106.5287 111.0385 108.2922 110.0807 109.883 110.371 107.0713 108.8241 109.335 114.9203 107.1848 108.4659 107.8394 108.8719 114.989 109.0377 108.1497 106.9127 108.5828 110.3703 111.0826 111.5997 107.9622 107.7504 107.9296 120.7243 123.6095 115.6528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 8 8 8 9 9 9 5 5 5 9 9 9 5 5 8 8 2 2 2 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 5 10 11 5 10 11 14 15 16 14 15 16 17 18 19 17 18 19 4 12 13 4 12 13 20 21 22 20 21 22 1 23 1 23 3 12 13 3 12 13 3 12 13 -81.5129 159.316 40.2735 156.0169 36.8457 -82.1968 173.6911 56.9203 -64.4803 -63.569 179.6603 58.2597 -178.4969 60.002 -62.1899 58.5953 -62.9057 174.9024 86.8312 -152.4429 -35.6966 -87.9434 32.7826 149.5289 63.2554 -56.4609 -176.9575 -122.0097 118.274 -2.2226 -2.3531 178.929 -176.9041 4.3779 -173.8903 66.3276 -51.5308 -54.851 -174.6331 67.5085 61.9509 -57.8312 -175.6896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3272 LenP2D= 11545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.54D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00321 0.00382 0.00462 0.00523 0.00673 0.00898 0.01651 0.01786 0.04134 0.04540 0.05247 0.05425 0.06835 0.06874 0.07135 0.07180 0.07263 0.07282 0.07814 0.09120 0.09452 0.12529 0.12800 0.15472 0.15604 0.15998 0.16000 0.16028 0.16059 0.16081 0.16104 0.16170 0.16869 0.17940 0.19035 0.22370 0.23817 0.24286 0.24752 0.26114 0.27544 0.29414 0.31950 0.32429 0.32574 0.32643 0.33124 0.33237 0.33296 0.33345 0.33398 0.33510 0.33534 0.33697 0.33811 0.33986 0.34078 0.34548 0.36341 0.37133 0.46574 0.84539 RFO step: Lambda=-2.94624103D-08. 1 2 3 0.00208256 0.00000191 0.00000000 0.00000119 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.38917 2.79770 2.79594 2.79297 2.79113 2.77569 2.61684 2.92801 2.09213 2.11496 2.08438 2.08994 2.08720 2.08381 2.11522 2.08804 2.11609 2.08785 2.09183 2.09126 2.08640 2.10764 1.97397 1.95941 1.94699 2.07393 2.08896 2.12029 1.94892 1.87753 1.96416 1.90125 1.89735 1.87215 1.95929 1.86275 1.91142 1.92798 1.89984 1.90170 1.90821 1.93084 1.97061 1.87926 1.88884 1.88340 1.91157 1.98129 1.91633 1.88185 1.88396 1.88614 1.93652 1.94648 1.91247 1.88845 1.89150 1.88688 2.18155 2.14362 1.95800 -1.24767 2.95028 0.89186 2.81342 0.72818 -1.33024 3.09227 1.02553 -1.08723 -0.96231 -3.02905 1.14137 -3.05410 1.12487 -0.98828 0.99267 -1.11155 3.05848 1.42284 -2.74563 -0.68956 -1.71637 0.39834 2.45442 1.05968 -1.04696 -3.13550 -2.08433 2.09220 0.00367 0.00219 -3.13495 -3.13696 0.00909 -3.04066 1.16571 -0.92162 -0.96950 -3.04631 1.14954 1.06524 -1.01158 -3.09891 0.00004 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00009 0.00014 0.00010 0.00010 0.00003 -0.00003 -0.00009 -0.00006 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00008 -0.00005 -0.00026 -0.00016 0.00008 -0.00009 0.00000 -0.00004 -0.00005 -0.00004 -0.00005 0.00011 0.00008 -0.00005 0.00010 -0.00007 0.00001 -0.00003 0.00004 -0.00009 0.00002 -0.00001 0.00008 0.00000 0.00001 0.00003 -0.00003 -0.00002 -0.00001 0.00007 -0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00010 -0.00013 0.00023 0.00009 0.00021 0.00017 0.00058 0.00069 0.00065 0.00076 0.00070 0.00068 0.00022 0.00017 0.00015 -0.00025 -0.00024 -0.00016 0.00016 0.00018 0.00025 0.00083 0.00088 0.00095 0.00089 0.00094 0.00101 0.00003 0.00002 0.00005 -0.00003 -0.00004 -0.00001 0.00004 -0.00013 0.00010 -0.00007 0.00031 0.00020 0.00016 0.00019 0.00009 0.00005 0.00032 0.00021 0.00017 0.00002 -0.00007 0.00000 0.00001 0.00001 0.00008 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00011 0.00007 -0.00010 0.00000 0.00010 0.00007 -0.00005 0.00002 -0.00001 -0.00002 0.00000 -0.00017 -0.00011 -0.00004 0.00011 0.00010 0.00011 -0.00004 -0.00001 0.00007 -0.00006 0.00000 0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00003 -0.00002 0.00004 0.00002 0.00004 -0.00005 -0.00004 -0.00002 0.00004 -0.00009 0.00005 0.00112 0.00112 0.00115 0.00115 0.00115 0.00118 0.00052 0.00063 0.00055 0.00040 0.00050 0.00042 0.00008 0.00002 0.00003 0.00016 0.00010 0.00011 0.00037 0.00034 0.00038 0.00034 0.00031 0.00035 0.00020 0.00023 0.00021 0.00023 0.00026 0.00024 0.00000 0.00016 -0.00004 0.00012 0.00081 0.00098 0.00072 0.00078 0.00095 0.00069 0.00076 0.00093 0.00067 0.00011 0.00008 0.00010 0.00011 0.00004 0.00005 -0.00009 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00013 -0.00008 -0.00037 -0.00010 -0.00002 -0.00008 0.00010 0.00002 -0.00010 -0.00003 -0.00006 0.00008 0.00007 -0.00022 -0.00001 -0.00011 0.00013 0.00006 0.00015 -0.00013 0.00001 0.00006 0.00001 0.00000 0.00004 0.00002 0.00000 -0.00003 0.00002 0.00004 -0.00005 0.00005 0.00000 0.00003 -0.00004 -0.00002 -0.00003 -0.00006 -0.00021 0.00027 0.00121 0.00133 0.00132 0.00172 0.00184 0.00183 0.00128 0.00133 0.00123 0.00062 0.00067 0.00057 -0.00018 -0.00022 -0.00013 0.00032 0.00028 0.00037 0.00119 0.00122 0.00133 0.00123 0.00125 0.00136 0.00023 0.00025 0.00026 0.00020 0.00022 0.00023 0.00003 0.00002 0.00006 0.00006 0.00112 0.00118 0.00088 0.00097 0.00104 0.00074 0.00108 0.00114 0.00084 2.38929 2.79778 2.79604 2.79308 2.79116 2.77575 2.61675 2.92798 2.09215 2.11495 2.08438 2.08995 2.08717 2.08380 2.11518 2.08802 2.11607 2.08784 2.09182 2.09126 2.08638 2.10752 1.97388 1.95904 1.94689 2.07391 2.08888 2.12039 1.94895 1.87743 1.96414 1.90119 1.89744 1.87222 1.95908 1.86274 1.91131 1.92811 1.89990 1.90185 1.90809 1.93086 1.97067 1.87928 1.88884 1.88344 1.91159 1.98129 1.91629 1.88186 1.88400 1.88609 1.93657 1.94648 1.91250 1.88841 1.89148 1.88685 2.18149 2.14341 1.95828 -1.24646 2.95161 0.89317 2.81514 0.73003 -1.32841 3.09355 1.02686 -1.08600 -0.96169 -3.02837 1.14195 -3.05428 1.12465 -0.98842 0.99299 -1.11127 3.05885 1.42403 -2.74441 -0.68822 -1.71515 0.39959 2.45578 1.05992 -1.04672 -3.13524 -2.08413 2.09242 0.00390 0.00222 -3.13493 -3.13689 0.00914 -3.03954 1.16689 -0.92074 -0.96853 -3.04528 1.15028 1.06631 -1.01044 -3.09806 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.007729 0.002082 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.203750e-08 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 4 6 7 5 8 9 5 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.2643 1.4805 1.4795 1.478 1.477 1.4688 1.3848 1.5494 1.1071 1.1192 1.103 1.1059 1.1045 1.1027 1.1193 1.1049 1.1198 1.1048 1.1069 1.1066 1.1041 1.1153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 4 6 5 5 8 2 2 2 5 5 10 3 3 3 4 4 12 2 2 2 14 14 15 2 2 2 17 17 18 3 3 3 20 20 21 1 1 3 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 6 7 7 8 9 9 5 10 11 10 11 11 4 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 23 23 113.1 112.2657 111.5541 118.8276 119.6888 121.4834 111.665 107.5745 112.5382 108.9336 108.7103 107.2662 112.2592 106.7277 109.5162 110.4651 108.8526 108.9592 109.3326 110.6292 112.9076 107.6738 108.2226 107.911 109.5249 113.5194 109.7974 107.8218 107.9429 108.068 110.9543 111.5251 109.5764 108.2001 108.375 108.1104 124.9936 122.8205 112.1854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 8 8 8 9 9 9 5 5 5 9 9 9 5 5 8 8 2 2 2 10 10 10 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 10 11 5 10 11 14 15 16 14 15 16 17 18 19 17 18 19 4 12 13 4 12 13 20 21 22 20 21 22 1 23 1 23 3 12 13 3 12 13 3 12 -71.4862 169.0386 51.0997 161.1971 41.7219 -76.2171 177.174 58.7588 -62.2938 -55.1363 -173.5515 65.3959 -174.9869 64.4503 -56.6246 56.8757 -63.6871 175.238 81.5227 -157.313 -39.5087 -98.341 22.8234 140.6277 60.7154 -59.9866 -179.6509 -119.4235 119.8745 0.2102 0.1255 -179.6194 -179.7344 0.5207 -174.2172 66.7902 -52.8049 -55.5483 -174.541 65.8639 61.0336 -57.9591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:6,7,8,4,5,9,2,3,1/E:(1,2)/CRV:6.3,9.1/rA:23O1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3;s1s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.582340 0.000000 2.275551 3.779512 0.000000 3.441823 1.499396 2.496294 0.000000 2.788166 2.455178 1.482395 1.545613 0.000000 4.570075 1.493815 4.464790 2.465027 3.121303 0.000000 5.775473 1.493824 4.895800 2.460793 3.753673 2.449283 0.000000 3.622455 4.544868 1.476981 3.311802 2.527923 5.538076 5.420830 0.000000 1.222293 4.638864 1.393962 3.311268 2.502160 4.998951 5.767035 2.506159 0.000000 4.085724 2.143072 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13244 0.85928 0.96946 0.84367 1.21201 1.07743 1.11925 0.38164 0.25702 0.39396 1.15954 0.83078 0.84281 0.75790 0.88812 0.90033 1.17997 0.07992 0.04631 0.40506 1.15924 0.83114 0.82752 0.65273 0.99364 0.97900 1.09458 0.15742 0.09717 0.28665 1.17437 0.81420 0.73575 0.61717 0.79909 0.93367 0.88628 0.01754 0.20460 0.17000 1.17436 0.81420 0.73498 0.63370 0.76413 0.96243 0.89582 0.03656 0.19998 0.15674 1.17429 0.81432 0.73520 0.68930 0.93381 0.80480 0.94164 0.21107 0.09970 0.21748 1.17430 0.81432 0.73590 0.68108 0.87286 0.88096 0.92328 0.16645 0.17045 0.20897 1.17425 0.81443 0.73454 0.68773 0.92729 0.81183 0.94932 0.18973 0.10442 0.21724 1.17451 0.81432 0.79816 0.35731 0.90780 0.83681 0.79130 0.15277 0.09188 0.15365 0.51565 0.27929 0.51202 0.25815 0.50558 0.24225 0.50864 0.26715 0.51460 0.25975 0.51520 0.25401 0.51503 0.28167 0.51427 0.26096 0.51617 0.28320 0.51547 0.25734 0.51169 0.25294 0.51294 0.25975 0.51134 0.26681 0.51644 0.31063 -0.1655 -3.5283 -0.5727 3.5783 -49.3078 -59.4460 -59.3679 -7.6564 -3.2435 -4.6690 6.7328 -3.4054 -3.3273 -7.6564 -3.2435 -4.6690 32.1125 4.3016 -31.2157 -1.0385 -5.3483 -5.3005 10.0362 2.7189 -19.3439 -4.0628 -1481.8004 -483.8031 -204.6744 -51.5810 -21.3781 -48.6636 -54.2835 -61.1976 -39.5545 -352.6074 -304.6928 -124.6102 -24.8641 -31.8244 -22.7786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:6,7,8,4,5,9,2,3,1/E:(1,2)/CRV:6.3,9.1/rA:23O1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3;s1s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.765677 0.000000 2.350343 3.815175 0.000000 3.661840 1.480480 2.513175 0.000000 2.852120 2.507250 1.477000 1.549436 0.000000 4.724932 1.479546 4.464316 2.469749 3.100596 0.000000 5.965673 1.477977 4.933512 2.456502 3.807685 2.445443 0.000000 3.676030 4.564228 1.468834 3.294384 2.535968 5.519212 5.454087 0.000000 1.264296 4.706610 1.384773 3.400774 2.474907 5.041723 5.846033 2.489898 0.000000 4.335468 2.099362 2.727143 1.107109 2.177071 3.394637 2.543491 2.996826 3.790927 0.000000 3.274789 2.171316 2.771175 1.119189 2.183091 2.711761 2.892052 3.727856 3.231020 1.792711 0.000000 2.411455 2.828230 2.082299 2.193733 1.103008 2.856774 4.254582 3.397574 2.524393 3.095636 2.508425 0.000000 3.786833 2.695631 2.120392 2.175160 1.105948 3.424500 3.962022 2.683129 3.299288 2.535866 3.093534 1.797890 0.000000 5.783926 2.119187 5.467222 3.414881 4.044818 1.104498 2.653541 6.441731 6.108081 4.206261 3.746495 3.810858 4.159256 0.000000 4.177596 2.134157 4.123952 2.731081 2.766862 1.102703 3.403958 5.301096 4.592860 3.766345 3.017325 2.199802 3.059164 1.781964 0.000000 4.627083 2.175132 4.773068 2.800419 3.605812 1.119326 2.795587 5.923477 5.110680 3.733581 2.575172 3.279657 4.188533 1.801668 1.796671 0.000000 6.817456 2.120595 5.844326 3.406457 4.593697 2.669822 1.104946 6.378921 6.772897 3.567541 3.883978 4.923264 4.592777 2.398156 3.655117 3.127441 0.000000 6.017275 2.181569 5.280615 2.810181 4.304742 2.790735 1.119788 5.884752 6.001750 2.925189 2.806062 4.669191 4.696760 3.088602 3.821291 2.677972 1.797833 0.000000 6.334874 2.123964 4.939450 2.685887 3.995477 3.400723 1.104842 5.157032 5.995965 2.298560 3.267552 4.681137 4.016215 3.649977 4.235606 3.814336 1.787109 1.800561 0.000000 4.331268 4.850278 2.132076 3.808994 2.841597 5.810629 5.799846 1.106950 3.218679 3.535822 4.461077 3.666542 2.551574 6.627782 5.502808 6.387999 6.606506 6.402515 5.462083 0.000000 4.338738 4.307479 2.138911 3.071226 2.845051 5.468508 4.924389 1.106645 3.227298 2.425903 3.534306 3.866299 2.980682 6.345859 5.470910 5.847959 5.885472 5.320444 4.458831 1.793105 0.000000 3.830099 5.563608 2.112628 4.208782 3.457719 6.453367 6.421569 1.104073 2.565832 3.907744 4.439856 4.173644 3.717926 7.424029 6.200388 6.751769 7.389794 6.747745 6.115103 1.792999 1.789760 0.000000 2.090679 5.683787 2.080366 4.301026 3.435384 6.121347 6.733508 2.582421 1.115317 4.486265 4.108174 3.609614 4.139480 7.191150 5.703147 6.165270 7.706697 6.856500 6.765919 3.346899 3.359523 2.166732 0.000000 2.6469361 0.8036205 0.6691865 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= 117 117 118 118 118 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3271 LenP2D= 11515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.56D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -420.969344972828 -420.900313117177 0.069031855650 -421.108776970264 -0.208463853087 -421.131118747790 -0.022341777526 -421.175491928623 -0.044373180833 -421.179596045688 -0.004104117065 -421.179911953214 -0.000315907526 -421.179922344078 -0.000010390864 -421.179945994987 -0.000023650909 -421.179945843780 0.000000151207 -421.179946164845 -0.000000321064 -421.179946162787 0.000000002058 -421.179946173926 -0.000000011139 -421.179946175273 -0.000000001347 -421.179946175297 -0.000000000024 -421.179946175292 0.000000000004 -421.179946175 16 4.192516208450e+02 -1.927204690953e+03 6.140393189701e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25700449. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.51264149e-02 -1.38815436e+00 -2.25311582e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019920492 0.059444502 0.021221986 -0.005277009 -0.001256877 0.019418162 0.013940710 -0.013573379 -0.000713184 -0.002717042 -0.000765773 -0.012451945 0.007112791 0.009052155 0.002766265 0.004716160 -0.003672375 -0.014828109 0.002681094 -0.000050796 -0.015767488 -0.002701118 0.003269514 -0.002857714 -0.000158333 -0.041903068 -0.025253697 -0.001850402 0.001109368 -0.003228245 -0.001082428 0.002640244 0.000912440 0.002408101 -0.007953818 0.002784443 0.000585583 -0.001253451 0.005589818 -0.002301424 0.000074353 -0.000837077 -0.000088078 0.000842346 0.000209338 -0.001267361 -0.000155517 0.010459849 -0.002115916 0.000949829 -0.000529404 -0.000578477 0.002891986 0.010262307 0.001286721 -0.002224760 0.000632831 0.000238816 -0.000783463 -0.001342742 -0.001040775 -0.001801269 0.000678930 0.000877602 0.002830595 0.002318566 0.007251278 -0.007710346 0.000554671 0.059444502 0.011365533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -421.186667764178 -421.186683741092 -0.000015976914 -421.186683408045 0.000000333047 -421.186683854714 -0.000000446669 -421.186683905892 -0.000000051178 -421.186683911196 -0.000000005304 -421.186683911577 -0.000000000381 -421.186683911578 -0.000000000001 -421.186683911579 -0.000000000001 -421.186683912 9 4.191096175368e+02 -1.921516729144e+03 6.111947337848e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25699869. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 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 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 -18.730248 -14.036489 -13.991442 -9.986965 -9.941683 -9.929159 -9.922221 -9.911540 -9.907691 -0.939625 -0.859305 -0.834709 -0.690476 -0.648456 -0.635422 -0.604848 -0.529388 -0.504604 -0.466853 -0.434666 -0.424762 -0.414286 -0.402613 -0.391193 -0.374784 -0.358359 -0.347213 -0.339594 -0.337271 -0.326294 -0.322768 -0.315256 -0.299535 -0.206913 -0.199926 -0.162250 -0.021614 0.063515 0.077330 0.083156 0.100507 0.104148 0.111822 0.114926 0.126632 0.136200 0.141607 0.152588 0.155667 0.164072 0.174506 0.179690 0.191905 0.195380 0.197847 0.219771 0.223389 0.235670 0.242890 0.254977 0.273081 0.281782 0.307731 0.314730 0.325723 0.340067 0.342237 0.356146 0.369775 0.380092 0.383286 0.401224 0.430960 0.447484 0.455522 0.484378 0.512727 0.580412 0.621001 0.653051 0.663137 0.713394 0.741789 0.800187 0.816115 0.834984 0.854792 0.880840 0.898338 0.913637 0.930059 0.953947 1.020404 1.025199 1.049184 1.058122 1.073378 1.079299 1.098170 1.129168 1.139368 1.157244 1.200147 1.231799 1.289812 1.341290 1.393265 1.490415 1.667913 22.396087 22.492168 22.530014 22.573702 22.595083 22.641696 31.458744 31.520324 41.538143 29.118243 22.046984 22.050367 15.958184 15.957977 15.957820 15.958484 15.957855 15.957703 2.456862 2.073094 1.783797 1.481862 1.610747 1.418863 1.532755 1.524905 1.383936 1.226894 1.271978 1.213971 1.089469 1.250296 1.178752 1.120409 1.247894 1.172276 1.421515 1.964180 1.329322 1.183875 1.433212 1.287466 2.009777 2.260505 1.662582 2.089709 1.287250 1.174484 1.350784 1.416176 1.251198 1.354564 1.157188 0.933451 1.193047 1.233293 0.923793 1.335234 1.292828 1.312097 1.384659 1.191190 1.105722 1.383607 1.345880 1.468564 1.141715 1.290692 1.671565 1.661765 1.645151 1.920455 1.314423 1.373339 1.679066 1.383784 2.299633 2.220996 1.609987 2.542412 2.117212 2.024260 1.845797 2.317400 2.002965 3.248419 2.544677 2.213590 2.260745 2.283735 2.353705 2.629700 2.735620 2.610847 2.561129 2.982637 2.803305 2.663409 3.008256 2.987514 2.794118 2.740420 2.585628 2.638126 2.534268 2.614876 2.813064 2.719587 2.562500 2.601179 2.513391 2.697104 2.597830 2.731819 3.598728 3.551621 3.739882 4.904128 57.395873 57.397833 57.388416 57.402718 57.396978 57.385991 80.074397 80.072375 105.847387 4.191096175368D+02 PT850.200S 2018-03-22T17:06:08.000+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 23 O N N C C C C C C H H H H H H H H H H H H H H -0.246168 -0.090746 -0.079114 -0.352688 -0.372899 -0.621599 -0.628567 -0.610800 -0.078507 0.205067 0.229834 0.252168 0.224209 0.225652 0.230797 0.203307 0.224768 0.200628 0.227189 0.235368 0.227319 0.221855 0.172927 0.00000 -9.92916 -9.92222 -9.91154 -9.90769 -0.93963 -0.85931 -0.83471 -0.69048 -0.64846 -0.63542 -0.60485 -0.52939 -0.50460 -0.46685 -0.43467 -0.42476 -0.41429 -0.40261 -0.39119 -0.37478 -0.35836 -0.34721 -0.33959 -0.33727 -0.32629 -0.32277 -0.31526 -0.29954 -0.20691 -0.19993 -0.16225 -0.02161 0.06351 0.07733 0.08316 0.10051 0.10415 0.11182 0.11493 0.12663 0.13620 0.14161 0.15259 0.15567 0.16407 0.17451 0.17969 0.19190 0.19538 0.19785 0.21977 0.22339 0.23567 0.24289 0.25498 0.27308 0.28178 0.30773 0.31473 0.32572 0.34007 0.34224 0.35615 0.36977 0.38009 0.38329 0.40122 0.43096 0.44748 0.45552 0.48438 0.51273 0.58041 0.62100 0.65305 0.66314 0.71339 0.74179 0.80019 0.81612 0.83498 0.85479 0.88084 0.89834 0.91364 0.93006 0.95395 1.02040 1.02520 1.04918 1.05812 1.07338 1.07930 1.09817 1.12917 1.13937 1.15724 1.20015 1.23180 1.28981 1.34129 1.39326 1.49042 1.66791 22.39609 22.49217 22.53001 22.57370 22.59508 22.64170 31.45874 31.52032 41.53814 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 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 -18.73025 -14.03649 -13.99144 -9.98696 -9.94168 -9.92916 -9.92222 -9.91154 -9.90769 -0.93963 -0.85931 -0.83471 -0.69048 -0.64846 -0.63542 -0.60485 -0.52939 -0.50460 -0.46685 -0.43467 -0.42476 -0.41429 -0.40261 -0.39119 -0.37478 -0.35836 -0.34721 -0.33959 -0.33727 -0.32629 -0.32277 -0.31526 -0.29954 -0.20691 -0.19993 -0.16225 -0.02161 0.06351 0.07733 0.08316 0.10051 0.10415 0.11182 0.11493 0.12663 0.13620 0.14161 0.15259 0.15567 0.16407 0.17451 0.17969 0.19190 0.19538 0.19785 0.21977 0.22339 0.23567 0.24289 0.25498 0.27308 0.28178 0.30773 0.31473 0.32572 0.34007 0.34224 0.35615 0.36977 0.38009 0.38329 0.40122 0.43096 0.44748 0.45552 0.48438 0.51273 0.58041 0.62100 0.65305 0.66314 0.71339 0.74179 0.80019 0.81612 0.83498 0.85479 0.88084 0.89834 0.91364 0.93006 0.95395 1.02040 1.02520 1.04918 1.05812 1.07338 1.07930 1.09817 1.12917 1.13937 1.15724 1.20015 1.23180 1.28981 1.34129 1.39326 1.49042 1.66791 22.39609 22.49217 22.53001 22.57370 22.59508 22.64170 31.45874 31.52032 41.53814 0.58057 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10549 0.05931 -0.01282 -0.00461 -0.02961 -0.00142 0.01899 -0.01401 0.02282 -0.00031 -0.02109 -0.01693 -0.01279 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13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13254 0.85921 0.97358 0.86149 1.22970 1.04203 1.10059 0.41230 0.25908 0.40170 1.15940 0.83096 0.83287 0.72467 0.89302 0.91251 1.20342 0.06947 0.04460 0.40910 1.15922 0.83115 0.82790 0.64622 0.99353 0.98010 1.10065 0.15197 0.08578 0.29499 1.17436 0.81422 0.73533 0.60873 0.80202 0.92947 0.89050 0.01031 0.18938 0.18132 1.17431 0.81421 0.73387 0.63600 0.77038 0.96594 0.90162 0.03235 0.19111 0.15938 1.17429 0.81435 0.73385 0.69317 0.93432 0.80571 0.93601 0.20879 0.09529 0.21742 1.17431 0.81433 0.73483 0.68294 0.87055 0.88336 0.91696 0.16171 0.16910 0.20636 1.17425 0.81443 0.73497 0.68764 0.92651 0.81215 0.95023 0.18519 0.10138 0.21308 1.17456 0.81435 0.79611 0.35893 0.89615 0.83594 0.77583 0.15699 0.08606 0.16078 0.51730 0.28014 0.50963 0.27878 0.50996 0.22738 0.51116 0.26909 0.51325 0.26722 0.51529 0.25246 0.50800 0.29712 0.51314 0.26318 0.50892 0.29967 0.51410 0.26294 0.51027 0.25439 0.51139 0.25861 0.51025 0.26998 0.51174 0.33294 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C H H H H H H H H H H H H H H -0.272199 -0.080001 -0.071516 -0.335627 -0.379188 -0.613197 -0.614456 -0.599814 -0.055693 0.202560 0.211597 0.262661 0.219744 0.219526 0.232251 0.194876 0.223681 0.191408 0.222962 0.235346 0.230000 0.219766 0.155313 0.00000 -1.51258497e-01 -1.52332413e+00 -3.71510383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3845 -3.8719 -0.9443 4.0039 -50.2829 -60.1645 -59.9477 -8.8326 -3.7511 -5.0272 6.5155 -3.3662 -3.1493 -8.8326 -3.7511 -5.0272 27.5392 0.2113 -32.7768 -3.6434 -9.5242 -8.9489 8.8585 2.0815 -20.3944 -5.2929 -1528.0034 -497.5075 -200.5101 -73.7988 -30.8284 -66.8892 -55.2327 -68.6063 -38.9955 -369.6952 -316.7882 -126.9411 -29.2352 -36.4141 -29.5499 0 -421.1866839 3.023E-9 2.01E-5 4.8441264,-2.5026663,-2.34146,-6.5668559,-2.7888429,-3.7375967 C01[X(C6H14N2O1)] -0.1512585 -1.5233241 -0.3715104 @ -0.000003662 0.000042519 0.000011264 0.000011208 0.000003190 -0.000024710 0.000015155 0.000023360 0.000036325 -0.000017233 0.000001692 0.000032593 -0.000035851 0.000022663 -0.000036440 0.000003071 0.000001692 0.000021639 0.000000448 0.000011759 0.000017110 0.000003672 -0.000012713 -0.000014709 0.000035320 -0.000102771 -0.000024135 0.000004081 -0.000004236 -0.000000566 0.000004345 -0.000001376 -0.000002420 0.000009643 0.000003221 -0.000002941 0.000010201 -0.000012202 -0.000000922 0.000006252 -0.000004600 0.000005096 -0.000001878 0.000002706 -0.000004347 0.000001964 0.000007274 -0.000021546 0.000001568 -0.000002145 0.000008656 -0.000002071 -0.000006429 -0.000007938 -0.000003141 0.000003082 0.000010497 0.000000560 -0.000009461 0.000005195 0.000000339 -0.000003842 -0.000000290 -0.000007267 -0.000007124 -0.000004359 -0.000036723 0.000043741 -0.000003051 116.077 AuxInfo=1/0/N:6,7,8,4,5,9,2,3,1/E:(1,2)/CRV:6.3,9.1/rA:23O1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3;s1s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000279482 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 116.077 0 1 AuxInfo=1/0/N:6,7,8,4,5,9,2,3,1/E:(1,2)/CRV:6.3,9.1/rA:23O1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3;s1s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6038.inp" -scrdir="/scratch/" chk=000279482-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000279482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000108 0.000037 0.116080 0.035695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.982085e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 470.0256969641 118 272 118 36 36 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:6,7,8,4,5,9,2,3,1/E:(1,2)/CRV:6.3,9.1/rA:23O1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3;s1s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.765677 0.000000 2.350343 3.815174 0.000000 3.661840 1.480480 2.513174 0.000000 2.852120 2.507249 1.477000 1.549436 0.000000 4.724932 1.479545 4.464315 2.469749 3.100595 0.000000 5.965674 1.477977 4.933511 2.456502 3.807685 2.445444 0.000000 3.676030 4.564228 1.468834 3.294384 2.535968 5.519212 5.454087 0.000000 1.264296 4.706609 1.384773 3.400774 2.474907 5.041723 5.846033 2.489898 0.000000 4.335468 2.099362 2.727142 1.107110 2.177071 3.394638 2.543491 2.996826 3.790927 0.000000 3.274789 2.171315 2.771174 1.119188 2.183091 2.711760 2.892052 3.727856 3.231020 1.792711 0.000000 2.411455 2.828230 2.082299 2.193733 1.103008 2.856773 4.254583 3.397574 2.524393 3.095637 2.508425 0.000000 3.786833 2.695631 2.120391 2.175160 1.105948 3.424500 3.962022 2.683129 3.299288 2.535867 3.093535 1.797890 0.000000 5.783927 2.119187 5.467222 3.414882 4.044819 1.104499 2.653541 6.441731 6.108081 4.206262 3.746495 3.810859 4.159257 0.000000 4.177597 2.134157 4.123952 2.731081 2.766863 1.102703 3.403958 5.301096 4.592861 3.766346 3.017325 2.199803 3.059165 1.781964 0.000000 4.627083 2.175132 4.773067 2.800419 3.605812 1.119326 2.795587 5.923477 5.110679 3.733581 2.575172 3.279657 4.188533 1.801669 1.796671 0.000000 6.817456 2.120596 5.844326 3.406458 4.593697 2.669822 1.104946 6.378921 6.772897 3.567542 3.883978 4.923264 4.592778 2.398156 3.655117 3.127441 0.000000 6.017275 2.181569 5.280614 2.810181 4.304742 2.790735 1.119788 5.884752 6.001749 2.925189 2.806062 4.669191 4.696760 3.088603 3.821291 2.677973 1.797834 0.000000 6.334875 2.123964 4.939450 2.685888 3.995477 3.400724 1.104842 5.157032 5.995965 2.298560 3.267552 4.681137 4.016215 3.649977 4.235607 3.814337 1.787109 1.800561 0.000000 4.331268 4.850278 2.132077 3.808994 2.841597 5.810628 5.799846 1.106950 3.218679 3.535822 4.461077 3.666542 2.551573 6.627782 5.502808 6.387999 6.606506 6.402515 5.462083 0.000000 4.338738 4.307479 2.138910 3.071226 2.845051 5.468508 4.924389 1.106644 3.227298 2.425902 3.534305 3.866299 2.980682 6.345860 5.470910 5.847958 5.885472 5.320443 4.458831 1.793105 0.000000 3.830099 5.563608 2.112629 4.208782 3.457719 6.453367 6.421570 1.104074 2.565832 3.907744 4.439856 4.173644 3.717926 7.424029 6.200389 6.751769 7.389795 6.747745 6.115104 1.793000 1.789760 0.000000 2.090678 5.683787 2.080366 4.301025 3.435385 6.121346 6.733509 2.582422 1.115317 4.486265 4.108174 3.609614 4.139480 7.191151 5.703147 6.165270 7.706697 6.856500 6.765919 3.346900 3.359523 2.166732 0.000000 C6H14N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:6,7,8,4,5,9,2,3,1/E:(1,2)/CRV:6.3,9.1/rA:23O1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3;s1s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.6469361 0.8036205 0.6691866 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= 3403 NPrTT= 16884 LenC2= 3271 LenP2D= 11515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.56D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -420.975295052612 -421.029716151082 -0.054421098470 -421.080566278222 -0.050850127139 -420.770451964577 0.310114313644 -421.165846383537 -0.395394418960 -421.185581511629 -0.019735128092 -421.186599679361 -0.001018167732 -421.186634422760 -0.000034743399 -421.186639768286 -0.000005345526 -421.186682628028 -0.000042859742 -421.186682666308 -0.000000038280 -421.186682734034 -0.000000067727 -421.186682752809 -0.000000018775 -421.186682770400 -0.000000017591 -421.186682770777 -0.000000000377 -421.186682770792 -0.000000000015 -421.186682770784 0.000000000008 -421.186682771 17 4.191095746842e+02 -1.921516660061e+03 6.111947056420e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25700069. IVT= 61984 IEndB= 61984 NGot= 939524096 MDV= 914811382 LenX= 914811382 LenY= 914797017 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25699468. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 1.22D+02 6.83D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 7.76D+01 2.58D+00. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 1.69D-01 6.04D-02. 69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 2.22D-05 5.00D-04. 29 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 1.04D-09 3.35D-06. 3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 2.54D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 308 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.399 -1.478 87.739 3.478 -2.248 64.613 129.005 -6.704 164.667 9.513 -11.347 104.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT608S 2018-03-22T17:08:46.000+01:00 -18.73025 -14.03649 -13.99144 -9.98697 -9.94168 -9.92917 -9.92222 -9.91154 -9.90769 -0.93963 -0.85931 -0.83471 -0.69048 -0.64845 -0.63542 -0.60485 -0.52939 -0.50460 -0.46685 -0.43467 -0.42476 -0.41428 -0.40261 -0.39119 -0.37478 -0.35836 -0.34721 -0.33959 -0.33727 -0.32629 -0.32277 -0.31526 -0.29954 -0.20691 -0.19993 -0.16225 -0.02161 0.06352 0.07733 0.08316 0.10050 0.10415 0.11182 0.11492 0.12666 0.13620 0.14162 0.15267 0.15568 0.16407 0.17450 0.17970 0.19190 0.19539 0.19786 0.21977 0.22339 0.23568 0.24292 0.25499 0.27309 0.28178 0.30773 0.31472 0.32571 0.34004 0.34223 0.35613 0.36978 0.38008 0.38329 0.40123 0.43095 0.44746 0.45553 0.48434 0.51272 0.58040 0.62100 0.65305 0.66313 0.71338 0.74178 0.80018 0.81609 0.83500 0.85479 0.88082 0.89833 0.91363 0.93006 0.95394 1.02040 1.02519 1.04920 1.05813 1.07339 1.07930 1.09816 1.12917 1.13937 1.15725 1.20014 1.23180 1.28981 1.34128 1.39326 1.49043 1.66789 22.39608 22.49216 22.53001 22.57370 22.59508 22.64169 31.45874 31.52032 41.53814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C H H H H H H H H H H H H H H -0.272185 -0.080036 -0.071607 -0.335588 -0.379457 -0.613102 -0.614361 -0.599495 -0.055683 0.202564 0.211589 0.262718 0.219846 0.219515 0.232243 0.194847 0.223649 0.191371 0.222947 0.235304 0.229951 0.219690 0.155280 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N C C C C C C -0.272185 -0.080036 -0.071607 0.078565 0.103107 0.033503 0.023606 0.085450 0.099597 0.00000 2.98461184e-01 -1.54668799e+00 4.55379143e-03 9.53985035e+01 -1.47800507e+00 8.77391192e+01 3.47799438e+00 -2.24831909e+00 6.46126619e+01 -24.7749 -0.0005 -0.0003 0.0009 7.3277 9.7060 19.5874 42.7563 92.6735 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 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