Gaussian 09 GINC-KIMIK2027 CBGUSER 000085794 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:11,10,9,8,5,7,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:22ONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5s6;s6;s7;s8;s9s10;s3;s4;s5;s5;s8;s9;s2;s2;s1;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31141.inp" -scrdir="/scratch/" chk=000085794.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000085794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 4 20 3 18 19 4 5 12 6 13 7 14 15 7 8 9 10 16 11 17 11 21 22 1.4172 0.9723 1.4568 1.0193 1.0194 1.5452 1.541 1.0991 1.5029 1.0966 1.4975 1.0943 1.0959 1.4008 1.3855 1.3848 1.3966 1.0847 1.3964 1.0846 1.4037 1.0867 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 4 3 3 18 2 2 2 4 4 5 1 1 1 3 3 6 3 3 3 7 7 14 4 4 7 5 5 6 6 6 10 7 7 11 8 8 11 9 9 10 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 20 18 19 19 4 5 12 5 12 12 3 6 13 6 13 13 7 14 15 14 15 15 7 8 8 6 9 9 10 16 16 11 17 17 11 21 21 10 22 22 107.4089 109.5802 109.8914 105.9398 112.0087 111.6085 108.0073 106.2755 109.6622 109.2497 110.2372 113.4979 109.7523 100.8597 112.8758 109.4256 100.9867 111.3649 112.5623 112.4727 109.4871 109.7445 110.7009 128.349 120.9083 111.0172 127.8335 121.1068 118.3611 121.2069 120.4319 118.2967 121.1762 120.527 120.6616 119.7547 119.5825 120.6591 119.7484 119.591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 20 20 20 18 18 18 19 19 19 2 2 2 5 5 5 12 12 12 2 2 2 4 4 4 12 12 12 1 1 3 3 13 13 3 3 14 14 15 15 4 4 8 8 4 4 7 7 5 5 6 6 6 6 16 16 7 7 17 17 8 8 21 21 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 6 13 4 5 12 4 5 12 1 6 13 1 6 13 1 6 13 7 14 15 7 14 15 7 14 15 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 16 10 16 11 17 11 17 11 21 11 21 10 22 10 22 9 22 9 22 61.4179 173.7046 -63.5133 56.3963 175.4244 -64.4679 -59.6231 59.405 179.5127 -87.2305 152.5429 35.8956 150.6424 30.4157 -86.2315 32.6708 -87.5558 155.797 -152.9035 87.4888 -36.2465 -30.5226 -150.1303 86.1344 87.7218 -31.8859 -155.6212 -136.7222 45.6428 -18.8521 163.5129 100.3158 -77.3192 19.1434 -163.2325 137.9538 -44.422 -99.7578 77.8664 -0.1506 -177.9591 177.6878 -0.1208 178.1379 -1.7317 0.7166 -179.1531 -177.9709 1.878 -0.5613 179.2876 -0.6332 179.7577 179.2375 -0.3716 0.6403 -179.8009 -179.2096 0.3492 -0.045 -179.6045 179.5648 0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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= 3916 NPrTT= 19965 LenC2= 3775 LenP2D= 13621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.67D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00388 0.00985 0.01198 0.01457 0.01659 0.01723 0.02077 0.02106 0.02193 0.02213 0.02220 0.02313 0.03494 0.03525 0.04926 0.05305 0.05655 0.05835 0.06302 0.07195 0.07949 0.08640 0.12171 0.14774 0.15827 0.15985 0.15999 0.16000 0.16013 0.16042 0.17159 0.20728 0.21998 0.22740 0.23280 0.24579 0.27062 0.27234 0.30594 0.32501 0.33807 0.33948 0.34090 0.34315 0.35179 0.35201 0.35436 0.35512 0.36811 0.39907 0.41870 0.42790 0.43730 0.44532 0.45232 0.46172 0.47443 0.48456 0.52707 RFO step: Lambda=-5.51183272D-08. 1 2 0.00076813 0.00000090 0.00000084 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.77554 1.87285 2.76025 1.92793 1.93143 2.97438 2.95254 2.09369 2.86164 2.11131 2.87629 2.08474 2.09928 2.68367 2.65819 2.66219 2.67754 2.06903 2.67856 2.07184 2.67718 2.07118 2.07155 1.89499 2.04793 2.03278 1.99773 2.05169 1.98119 1.88517 1.80284 1.84292 1.89024 1.99413 1.93715 1.91325 1.79910 1.88800 1.92917 1.79733 1.95734 1.91076 1.99372 1.93742 1.86722 1.91563 2.25158 2.11593 1.92463 2.26234 2.09621 2.07037 2.09768 2.11493 2.07679 2.10764 2.09870 2.10171 2.09306 2.08841 2.10531 2.09008 2.08775 1.21700 -3.04117 -0.90514 1.39495 -2.78239 -0.68614 -1.06755 1.03830 3.13455 -1.43825 2.74121 0.69773 2.64841 0.54469 -1.49880 0.66505 -1.43867 2.80103 -2.77203 1.35973 -0.70999 -0.53100 -2.68243 1.53103 1.41778 -0.73364 -2.80336 -2.50181 0.65096 -0.35954 2.79322 1.65461 -1.47581 0.33064 -2.81042 2.45767 -0.68338 -1.71260 1.42953 0.02006 -3.12201 -3.13169 0.00943 3.12390 -0.03898 -0.00540 3.11491 3.13579 0.00537 -0.00522 -3.13564 -0.00263 3.13389 -3.12272 0.01379 -0.00273 -3.13470 3.12775 -0.00423 0.00673 3.13872 -3.12980 0.00219 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00023 0.00005 0.00000 -0.00007 -0.00003 -0.00006 -0.00009 0.00006 -0.00005 0.00012 0.00003 0.00005 -0.00001 -0.00004 0.00004 0.00004 -0.00002 0.00002 -0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 0.00014 0.00002 0.00040 -0.00013 -0.00005 -0.00007 0.00017 -0.00001 0.00012 0.00017 -0.00008 0.00011 -0.00001 -0.00014 -0.00007 0.00005 -0.00004 0.00025 -0.00016 0.00015 -0.00022 0.00005 -0.00002 -0.00004 0.00003 -0.00010 0.00007 -0.00001 0.00003 -0.00002 -0.00004 -0.00003 0.00007 0.00004 -0.00008 0.00004 -0.00001 -0.00001 0.00002 -0.00072 -0.00067 -0.00074 0.00166 0.00174 0.00181 0.00071 0.00078 0.00086 -0.00034 -0.00033 -0.00019 -0.00032 -0.00031 -0.00016 -0.00052 -0.00051 -0.00037 0.00059 0.00077 0.00090 0.00051 0.00069 0.00083 0.00063 0.00080 0.00094 -0.00018 0.00031 -0.00002 0.00047 -0.00021 0.00028 -0.00058 -0.00080 -0.00068 -0.00090 -0.00096 -0.00119 0.00039 0.00059 -0.00006 0.00014 -0.00062 -0.00072 -0.00009 -0.00018 0.00018 0.00027 -0.00006 0.00002 -0.00005 0.00002 0.00005 0.00012 -0.00007 -0.00006 -0.00016 -0.00015 0.00013 0.00012 0.00006 0.00005 0.00003 0.00000 0.00009 -0.00001 0.00000 -0.00002 0.00004 -0.00003 0.00006 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00004 0.00012 0.00010 0.00000 0.00017 -0.00007 -0.00006 0.00004 -0.00011 -0.00001 0.00012 -0.00015 0.00007 0.00002 -0.00004 0.00009 -0.00012 -0.00001 0.00006 0.00008 -0.00009 -0.00001 -0.00002 0.00003 -0.00003 0.00007 -0.00004 -0.00001 -0.00006 0.00007 0.00003 -0.00002 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00003 -0.00244 -0.00228 -0.00235 0.00122 0.00129 0.00122 0.00080 0.00086 0.00079 0.00026 0.00007 0.00007 0.00009 -0.00010 -0.00010 0.00021 0.00002 0.00002 0.00002 -0.00004 0.00016 0.00009 0.00002 0.00022 0.00007 0.00000 0.00020 -0.00004 0.00001 0.00005 0.00010 0.00010 0.00015 -0.00004 -0.00013 -0.00010 -0.00018 -0.00011 -0.00020 -0.00001 0.00007 -0.00006 0.00002 -0.00015 -0.00001 -0.00009 0.00005 -0.00001 0.00006 -0.00010 -0.00003 0.00024 0.00002 0.00011 -0.00012 0.00026 0.00000 0.00019 -0.00006 -0.00033 -0.00008 -0.00011 0.00014 -0.00019 0.00005 0.00009 -0.00008 -0.00003 -0.00008 -0.00006 0.00003 0.00002 0.00009 0.00001 0.00010 -0.00003 -0.00007 0.00006 0.00006 -0.00003 0.00001 -0.00005 0.00001 0.00003 0.00001 0.00001 -0.00009 0.00019 0.00014 0.00050 -0.00013 0.00012 -0.00013 0.00010 0.00004 0.00002 0.00016 0.00004 -0.00004 0.00006 -0.00011 -0.00011 0.00015 -0.00016 0.00023 -0.00010 0.00023 -0.00031 0.00004 -0.00003 -0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00003 0.00005 -0.00002 -0.00005 0.00006 0.00003 -0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00316 -0.00295 -0.00309 0.00288 0.00302 0.00303 0.00151 0.00165 0.00165 -0.00008 -0.00026 -0.00011 -0.00023 -0.00041 -0.00027 -0.00031 -0.00049 -0.00034 0.00061 0.00073 0.00106 0.00060 0.00071 0.00105 0.00069 0.00081 0.00114 -0.00022 0.00032 0.00003 0.00057 -0.00012 0.00043 -0.00062 -0.00093 -0.00078 -0.00108 -0.00108 -0.00139 0.00038 0.00065 -0.00011 0.00016 -0.00077 -0.00073 -0.00017 -0.00013 0.00017 0.00032 -0.00016 -0.00001 0.00019 0.00004 0.00015 0.00000 0.00019 -0.00006 0.00003 -0.00021 -0.00020 0.00004 -0.00005 0.00019 2.77535 1.87290 2.76034 1.92785 1.93140 2.97430 2.95248 2.09373 2.86166 2.11140 2.87630 2.08483 2.09925 2.68360 2.65826 2.66225 2.67750 2.06903 2.67851 2.07186 2.67721 2.07119 2.07156 1.89490 2.04812 2.03292 1.99822 2.05156 1.98131 1.88504 1.80294 1.84295 1.89026 1.99429 1.93719 1.91320 1.79916 1.88789 1.92905 1.79747 1.95718 1.91099 1.99362 1.93765 1.86691 1.91567 2.25154 2.11591 1.92463 2.26231 2.09625 2.07036 2.09765 2.11498 2.07677 2.10760 2.09876 2.10174 2.09302 2.08841 2.10530 2.09010 2.08774 1.21384 -3.04412 -0.90823 1.39783 -2.77937 -0.68311 -1.06604 1.03994 3.13620 -1.43833 2.74095 0.69761 2.64817 0.54427 -1.49906 0.66474 -1.43916 2.80069 -2.77141 1.36046 -0.70893 -0.53040 -2.68172 1.53208 1.41848 -0.73284 -2.80222 -2.50203 0.65128 -0.35951 2.79379 1.65449 -1.47538 0.33002 -2.81134 2.45689 -0.68447 -1.71367 1.42815 0.02044 -3.12136 -3.13180 0.00959 3.12313 -0.03971 -0.00557 3.11478 3.13597 0.00570 -0.00538 -3.13565 -0.00244 3.13393 -3.12257 0.01380 -0.00255 -3.13476 3.12778 -0.00443 0.00653 3.13876 -3.12985 0.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.003149 0.000768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.338389e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 4 20 3 18 19 4 5 12 6 13 7 14 15 7 8 9 10 16 11 17 11 21 22 1.4688 0.9911 1.4607 1.0202 1.0221 1.574 1.5624 1.1079 1.5143 1.1173 1.5221 1.1032 1.1109 1.4201 1.4067 1.4088 1.4169 1.0949 1.4174 1.0964 1.4167 1.096 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 4 3 3 18 2 2 2 4 4 5 1 1 1 3 3 6 3 3 3 7 7 14 4 4 7 5 5 6 6 6 10 7 7 11 8 8 11 9 9 10 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 20 18 19 19 4 5 12 5 12 12 3 6 13 6 13 13 7 14 15 14 15 15 7 8 8 6 9 9 10 16 16 11 17 17 11 21 21 10 22 22 108.5749 117.3379 116.4695 114.4614 117.553 113.5138 108.0125 103.2951 105.5914 108.3029 114.2551 110.9905 109.6211 103.0809 108.1746 110.533 102.9794 112.1474 109.4785 114.2316 111.006 106.984 109.7575 129.0058 121.2336 110.2733 129.6225 120.1042 118.6237 120.1885 121.1763 118.9912 120.7591 120.2465 120.4192 119.9234 119.6568 120.6256 119.7529 119.6191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 20 20 20 18 18 18 19 19 19 2 2 2 5 5 5 12 12 12 2 2 2 4 4 4 12 12 12 1 1 3 3 13 13 3 3 14 14 15 15 4 4 8 8 4 4 7 7 5 5 6 6 6 6 16 16 7 7 17 17 8 8 21 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 4 4 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 6 13 4 5 12 4 5 12 1 6 13 1 6 13 1 6 13 7 14 15 7 14 15 7 14 15 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 16 10 16 11 17 11 17 11 21 11 21 10 22 10 22 9 22 9 69.7291 -174.2462 -51.8606 79.9246 -159.4194 -39.313 -61.166 59.49 179.5963 -82.4058 157.0598 39.9768 151.7426 31.2082 -85.8748 38.1047 -82.4297 160.4873 -158.8254 77.9069 -40.6794 -30.4243 -153.6921 87.7217 81.2331 -42.0347 -160.6209 -143.343 37.2971 -20.6003 160.0398 94.8022 -84.5577 18.9443 -161.0249 140.8142 -39.155 -98.1245 81.9063 1.1493 -178.8781 -179.4324 0.5402 178.986 -2.2332 -0.3094 178.4713 179.6677 0.3079 -0.2989 -179.6587 -0.1506 179.5585 -178.9188 0.7903 -0.1566 -179.6052 179.2066 -0.2421 0.3858 179.8353 -179.3241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:11,10,9,8,5,7,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:22ONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5s6;s6;s7;s8;s9s10;s3;s4;s5;s5;s8;s9;s2;s2;s1;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.175209 0.000000 2.431270 1.456753 0.000000 1.417246 2.489314 1.545156 0.000000 3.670513 2.479959 1.540999 2.469172 0.000000 2.442505 3.630073 2.349738 1.502906 2.389438 0.000000 3.529320 3.622604 2.344496 2.389448 1.497470 1.400829 0.000000 3.076715 4.957288 3.699647 2.600427 3.702432 1.385497 2.424008 0.000000 4.749517 4.944468 3.691297 3.704541 2.589229 2.425804 1.384829 2.827965 0.000000 4.410870 5.989763 4.662671 3.831993 4.252814 2.389276 2.768676 1.396650 2.432930 0.000000 5.094386 5.984453 4.659298 4.259019 3.822281 2.770676 2.387677 2.433186 1.396389 1.403660 0.000000 2.511452 2.078468 1.099081 2.176769 2.167815 2.819790 2.811931 4.037202 4.023889 4.947905 4.942332 0.000000 2.064395 2.640310 2.215299 1.096644 2.964558 2.134865 2.975729 3.032298 4.227170 4.260161 4.738678 3.079177 0.000000 4.411158 2.980478 2.191104 3.389684 1.094329 3.247150 2.166278 4.484041 2.878407 4.858607 4.211609 2.370399 4.000726 0.000000 4.298754 2.624403 2.207188 2.958986 1.095922 2.971645 2.130350 4.220474 3.024257 4.729848 4.250960 3.068248 3.065912 1.791344 0.000000 2.955624 5.376522 4.242190 2.891088 4.545353 2.157230 3.413008 1.084734 3.912638 2.159168 3.417124 4.544657 3.179630 5.378200 5.037672 0.000000 5.644191 5.353794 4.227607 4.544051 2.876298 3.413845 2.156180 3.912493 1.084582 3.417393 2.159811 4.522053 5.042433 2.832711 3.170662 4.997122 0.000000 2.905203 1.019328 2.038730 2.665280 3.363824 4.039553 4.321356 5.256495 5.689061 6.426846 6.607078 2.391884 2.769558 3.875238 3.587795 5.487209 6.201145 0.000000 3.600482 1.019413 2.042514 2.694297 2.682458 3.775131 3.767216 5.056866 5.043717 6.068143 6.062740 2.934163 2.440862 3.362171 2.419015 5.466273 5.443028 1.627566 0.000000 0.972336 2.877018 2.589409 1.943865 4.034260 3.259847 4.206424 4.011457 5.508446 5.353193 5.977374 2.652353 2.322332 4.729827 4.570454 3.863219 6.331719 2.320880 3.340697 0.000000 5.148121 7.005091 5.688598 4.740303 5.338657 3.377325 3.855288 2.153602 3.411805 1.086695 2.158062 5.935993 5.105788 5.933545 5.793026 2.485416 4.307973 7.381178 7.068510 6.105736 0.000000 6.161669 6.996976 5.683631 5.344715 4.729270 3.857239 3.375837 3.412084 2.153259 2.158111 1.086645 5.927726 5.802238 4.985123 5.096013 4.307480 2.486505 7.656715 7.060211 7.053931 2.476728 0.000000 2.2298845 0.8863749 0.6587904 -9.89851 -9.89767 -9.89665 -9.89580 -9.89549 -9.89502 -0.95556 -0.83192 -0.79194 -0.72904 -0.68837 -0.63668 -0.62597 -0.54748 -0.53711 -0.51751 -0.47962 -0.46310 -0.44361 -0.42185 -0.40156 -0.39492 -0.38570 -0.37455 -0.35622 -0.33814 -0.32499 -0.30862 -0.30544 -0.29286 -0.27926 -0.23382 -0.22248 -0.21221 -0.18497 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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 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 -18.76289 -13.98055 -9.94572 -9.92609 -9.90152 -9.89851 -9.89767 -9.89665 -9.89580 -9.89549 -9.89502 -0.95556 -0.83192 -0.79194 -0.72904 -0.68837 -0.63668 -0.62597 -0.54748 -0.53711 -0.51751 -0.47962 -0.46310 -0.44361 -0.42185 -0.40156 -0.39492 -0.38570 -0.37455 -0.35622 -0.33814 -0.32499 -0.30862 -0.30544 -0.29286 -0.27926 -0.23382 -0.22248 -0.21221 -0.18497 -0.03411 -0.02766 0.02327 0.07026 0.10055 0.10301 0.11299 0.11796 0.13051 0.13727 0.14834 0.15201 0.16422 0.17232 0.18137 0.19435 0.20684 0.22476 0.22770 0.24609 0.26487 0.26958 0.27370 0.28314 0.29008 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115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13229 0.85949 0.94455 0.90072 1.03920 1.16292 1.26505 0.24855 0.39360 0.46523 1.15941 0.83092 0.84918 0.78230 0.97401 1.10664 0.98204 0.23343 0.37455 0.19427 1.17436 0.81405 0.73376 0.55785 0.81177 0.86779 0.92047 0.06233 0.10215 0.21369 1.17433 0.81396 0.74062 0.55748 0.91159 0.79963 0.88581 0.20345 0.07968 0.11377 1.17420 0.81414 0.72326 0.63690 0.87006 0.90605 0.93060 0.12567 0.15613 0.27385 1.17431 0.81379 0.75619 0.38271 0.91241 0.92915 0.78538 -0.09248 -0.16525 0.20403 1.17434 0.81382 0.75574 0.38009 0.92826 0.91812 0.76882 -0.09061 -0.12451 0.19517 1.17433 0.81400 0.75294 0.53885 0.92695 0.95438 0.76018 0.04414 0.21549 0.23522 1.17432 0.81403 0.75076 0.53596 0.92961 0.94358 0.77447 0.04564 0.21315 0.24726 1.17438 0.81414 0.75575 0.50663 0.93506 0.92312 0.76488 0.08928 0.02917 0.24184 1.17439 0.81413 0.75681 0.50756 0.94066 0.92018 0.75902 0.13477 -0.01453 0.24076 0.51738 0.19237 0.52086 0.25772 0.51582 0.23850 0.51505 0.25161 0.51936 0.21806 0.52132 0.22857 0.51513 0.24531 0.51022 0.24436 0.50107 0.16738 0.52045 0.24916 0.52075 0.24903 0.7306 -0.0629 -1.6399 1.7964 -58.0979 -65.6741 -66.0182 6.6961 -3.6844 -1.9670 5.1655 -2.4107 -2.7548 6.6961 -3.6844 -1.9670 -22.5173 -4.6046 -0.4412 -17.4565 36.6588 -6.4229 9.2832 -3.0003 -3.0528 3.0817 -1441.6636 -616.7418 -113.0199 138.0949 -24.7101 13.9201 -10.3353 -0.3137 3.9508 -351.4652 -275.2259 -126.3078 8.0883 -1.3325 -6.7459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,10,9,8,5,7,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:22ONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5s6;s6;s7;s8;s9s10;s3;s4;s5;s5;s8;s9;s2;s2;s1;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.339375 0.000000 2.556167 1.460660 0.000000 1.468752 2.595738 1.573976 0.000000 3.758562 2.528971 1.562416 2.459596 0.000000 2.458419 3.753825 2.418564 1.514316 2.414830 0.000000 3.600038 3.726107 2.413725 2.400806 1.522065 1.420135 0.000000 3.041495 5.102400 3.780300 2.636897 3.753068 1.406656 2.463155 0.000000 4.816890 5.070670 3.781636 3.735244 2.652583 2.451196 1.408771 2.856196 0.000000 4.410004 6.150368 4.765363 3.884704 4.327852 2.428137 2.821966 1.416891 2.462133 0.000000 5.134421 6.136057 4.764859 4.306972 3.901496 2.808098 2.435031 2.459131 1.417430 1.416704 0.000000 2.609462 2.088514 1.107934 2.154607 2.180803 2.793520 2.811253 3.999220 4.034063 4.929144 4.943141 0.000000 2.123104 2.728963 2.196062 1.117257 2.900535 2.174457 2.968057 3.140906 4.251837 4.370352 4.811652 3.054616 0.000000 4.563491 2.970459 2.226607 3.416644 1.103195 3.309058 2.216313 4.566889 2.958400 4.960749 4.312534 2.442404 3.956539 0.000000 4.348887 2.662979 2.198352 2.929476 1.110891 3.010000 2.182426 4.303128 3.143428 4.855080 4.389446 3.079570 2.950249 1.779630 0.000000 2.849614 5.508406 4.300622 2.919715 4.586799 2.174013 3.452999 1.094881 3.950872 2.193742 3.457429 4.477853 3.317562 5.451242 5.109947 0.000000 5.736791 5.475484 4.321166 4.583241 2.949157 3.450215 2.183234 3.952522 1.096372 3.454838 2.185575 4.552587 5.061929 2.909031 3.310305 5.047153 0.000000 3.369102 1.020215 2.131447 3.063844 3.438081 4.375660 4.534500 5.639735 5.897478 6.782237 6.889197 2.369576 3.251400 3.791481 3.677125 5.900091 6.349197 0.000000 3.827991 1.022069 2.123437 2.923215 2.829866 4.062634 4.019063 5.390196 5.331448 6.426689 6.400437 2.996238 2.654506 3.398514 2.547322 5.789250 5.709493 1.717269 0.000000 0.991070 3.146849 2.813839 2.016636 4.217629 3.307408 4.343526 3.979478 5.643374 5.365595 6.059909 2.923395 2.330858 4.998567 4.683608 3.727734 6.508507 2.937775 3.580252 0.000000 5.132270 7.175036 5.796205 4.803292 5.422679 3.424768 3.917895 2.181326 3.450567 1.096020 2.178281 5.913716 5.242601 6.043857 5.932568 2.530490 4.353762 7.761729 7.446226 6.085958 0.000000 6.209064 7.153860 5.796067 5.401985 4.818284 3.904276 3.429516 3.448225 2.180137 2.178037 1.096218 5.935265 5.885349 5.091570 5.253272 4.360104 2.513714 7.926891 7.406410 7.144929 2.500806 0.000000 2.1419331 0.8545072 0.6300050 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= 130 130 130 130 130 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 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= 3916 NPrTT= 19965 LenC2= 3761 LenP2D= 13519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.31D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -478.660534732474 -478.720839251344 -0.060304518870 -478.867148415391 -0.146309164047 -478.872590341508 -0.005441926117 -478.875209209358 -0.002618867850 -478.875350661920 -0.000141452562 -478.875358568376 -0.000007906456 -478.875360929985 -0.000002361608 -478.875418854949 -0.000057924965 -478.875419025333 -0.000000170384 -478.875419017319 0.000000008014 -478.875419038748 -0.000000021429 -478.875419040288 -0.000000001540 -478.875419040335 -0.000000000047 -478.875419040342 -0.000000000007 -478.875419040349 -0.000000000007 -478.875419040 16 4.772728841351e+02 -2.319822418369e+03 7.618093922913e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.87452135e-01 -2.47566229e-02 -6.45200470e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.010048753 0.028068162 0.013315109 0.015216892 -0.003491596 0.000497850 0.008970720 -0.013916999 -0.016330748 -0.020255044 -0.019956791 0.010458906 -0.000978744 0.004143446 0.010292316 0.004013464 0.009332071 -0.000712160 0.004354611 -0.005194795 -0.001600891 -0.002604198 0.010703131 -0.001788227 -0.006068797 -0.007032679 0.001007732 -0.011943445 0.002564157 0.000116712 -0.012408442 0.000451114 0.000222082 -0.003369929 0.005025354 0.003441703 0.006671930 -0.004438179 -0.011955889 0.002090232 -0.007015289 0.000316996 0.005789234 -0.004594778 -0.005630234 0.002056761 0.007005655 0.000189268 -0.000684587 -0.007648405 0.001346398 0.013878141 0.005143539 0.006112117 -0.000398113 -0.007321996 -0.010977298 0.017479668 0.006589613 0.000879580 -0.005433246 0.003504726 0.000040495 -0.006328357 -0.001919461 0.000758186 0.028068162 0.008648625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -478.890009589264 -478.890021774952 -0.000012185688 -478.890021442128 0.000000332824 -478.890021977203 -0.000000535075 -478.890021982279 -0.000000005076 -478.890021987214 -0.000000004935 -478.890021987338 -0.000000000124 -478.890021987365 -0.000000000026 -478.890021987358 0.000000000006 -478.890021987 9 4.764787031350e+02 -2.297839940925e+03 7.514900010092e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13237 0.85944 0.94705 0.91586 1.06402 1.10399 1.26467 0.29183 0.37847 0.48527 1.15919 0.83130 0.82275 0.74622 0.92627 1.19267 0.98853 0.19353 0.52128 0.21711 1.17442 0.81412 0.73185 0.54524 0.79607 0.85488 0.91994 0.04425 0.07030 0.21002 1.17445 0.81395 0.73802 0.58992 0.89605 0.77065 0.88032 0.16857 0.07226 0.12932 1.17426 0.81415 0.72164 0.65769 0.85595 0.89896 0.92094 0.11878 0.17243 0.24998 1.17436 0.81385 0.75483 0.41555 0.90324 0.92087 0.77763 -0.08743 -0.17005 0.21035 1.17439 0.81389 0.75362 0.41694 0.91433 0.90875 0.76342 -0.09586 -0.13506 0.19664 1.17438 0.81404 0.75246 0.55430 0.91197 0.94882 0.75433 0.04520 0.21057 0.23941 1.17437 0.81407 0.74990 0.55651 0.91491 0.93478 0.76904 0.04953 0.20537 0.25518 1.17442 0.81417 0.75523 0.52116 0.92513 0.91686 0.76034 0.08842 0.02456 0.24851 1.17443 0.81417 0.75620 0.51992 0.93030 0.91241 0.75708 0.12970 -0.01505 0.24746 0.51371 0.23075 0.51195 0.29353 0.51233 0.24407 0.50933 0.27708 0.51389 0.22561 0.51620 0.24324 0.50172 0.22282 0.50073 0.23492 0.49079 0.17527 0.51610 0.25940 0.51630 0.26023 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 N C C C C C C C C C H H H H H H H H H H H -0.442966 -0.598861 -0.161088 -0.233498 -0.584786 0.286821 0.288923 -0.405492 -0.423660 -0.228798 -0.226622 0.255545 0.194513 0.243606 0.213582 0.260503 0.240561 0.275463 0.264343 0.333935 0.224509 0.223467 0.00000 6.92009527e-01 -1.08496363e-01 -5.68143501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7589 -0.2758 -1.4441 2.2924 -52.4197 -65.2539 -66.6470 5.1711 -3.8440 -1.6309 9.0205 -3.8137 -5.2068 5.1711 -3.8440 -1.6309 11.0521 -1.9831 1.3587 -12.5294 28.1791 -3.1274 11.4089 -3.6266 -2.8673 2.8732 -1351.0423 -635.3358 -109.7642 104.9499 -14.5690 34.6949 -11.6760 8.1708 3.0562 -355.0737 -284.5832 -132.8195 10.0389 -4.5810 -5.5654 0 -478.890022 3.753E-9 2.372E-5 6.7065411,-2.8353998,-3.8711413,3.8445659,-2.8579376,-1.2125526 C01 [X(C9H11N1O1)] 0.6920095 -0.1084964 -0.5681435 @ -0.000047484 0.000072947 -0.000037706 0.000031302 0.000007992 -0.000018527 0.000005180 0.000012499 -0.000025853 0.000002497 -0.000063443 0.000015963 -0.000043601 0.000077120 -0.000011675 0.000012157 -0.000024964 0.000018964 0.000026654 -0.000014492 0.000009326 -0.000034157 0.000017936 0.000009346 -0.000030276 0.000010236 -0.000018813 0.000015401 -0.000004770 -0.000021410 0.000015725 -0.000012627 0.000019980 0.000004472 0.000004731 0.000004874 -0.000007546 0.000016935 -0.000010180 0.000019162 -0.000023836 0.000001434 0.000010068 -0.000024854 0.000007904 0.000010754 -0.000002598 0.000007086 0.000004474 -0.000005331 0.000000643 -0.000012495 -0.000011406 0.000022871 -0.000009994 0.000008057 -0.000008063 0.000033906 -0.000033941 0.000034169 -0.000004116 -0.000002955 0.000002773 -0.000002085 -0.000003235 -0.000003106 138.1024 AuxInfo=1/0/N:11,10,9,8,5,7,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:22ONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5s6;s6;s7;s8;s9s10;s3;s4;s5;s5;s8;s9;s2;s2;s1;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000085794 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,10,9,8,5,7,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:22ONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5s6;s6;s7;s8;s9s10;s3;s4;s5;s5;s8;s9;s2;s2;s1;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13347.inp" -scrdir="/scratch/" chk=000085794-Freq.chk nprocshared=8 mem=31GB #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 000085794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000072 0.000024 0.012571 0.003605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.974072e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 590.9812183474 132 308 132 40 40 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 0 138.1024 AuxInfo=1/0/N:11,10,9,8,5,7,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:22ONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5s6;s6;s7;s8;s9s10;s3;s4;s5;s5;s8;s9;s2;s2;s1;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.339375 0.000000 2.556167 1.460660 0.000000 1.468752 2.595738 1.573976 0.000000 3.758562 2.528971 1.562416 2.459596 0.000000 2.458419 3.753825 2.418563 1.514316 2.414831 0.000000 3.600037 3.726106 2.413724 2.400805 1.522066 1.420135 0.000000 3.041496 5.102401 3.780300 2.636898 3.753069 1.406656 2.463154 0.000000 4.816890 5.070670 3.781635 3.735244 2.652583 2.451197 1.408771 2.856196 0.000000 4.410005 6.150368 4.765363 3.884704 4.327852 2.428137 2.821966 1.416891 2.462132 0.000000 5.134421 6.136057 4.764859 4.306972 3.901496 2.808098 2.435031 2.459131 1.417430 1.416703 0.000000 2.609462 2.088514 1.107934 2.154607 2.180804 2.793520 2.811252 3.999221 4.034064 4.929144 4.943141 0.000000 2.123103 2.728964 2.196062 1.117257 2.900535 2.174456 2.968056 3.140905 4.251837 4.370351 4.811651 3.054616 0.000000 4.563490 2.970459 2.226606 3.416644 1.103195 3.309058 2.216313 4.566889 2.958400 4.960749 4.312534 2.442403 3.956538 0.000000 4.348888 2.662980 2.198353 2.929476 1.110891 3.010001 2.182426 4.303128 3.143428 4.855080 4.389445 3.079571 2.950249 1.779630 0.000000 2.849614 5.508405 4.300621 2.919714 4.586800 2.174012 3.452999 1.094881 3.950872 2.193743 3.457429 4.477853 3.317561 5.451241 5.109947 0.000000 5.736792 5.475485 4.321167 4.583241 2.949157 3.450216 2.183235 3.952522 1.096372 3.454838 2.185575 4.552588 5.061929 2.909032 3.310305 5.047154 0.000000 3.369102 1.020215 2.131447 3.063843 3.438081 4.375660 4.534499 5.639736 5.897478 6.782237 6.889197 2.369576 3.251400 3.791480 3.677125 5.900091 6.349197 0.000000 3.827991 1.022070 2.123437 2.923215 2.829866 4.062634 4.019062 5.390196 5.331448 6.426688 6.400437 2.996239 2.654506 3.398514 2.547322 5.789249 5.709494 1.717270 0.000000 0.991069 3.146848 2.813838 2.016636 4.217629 3.307407 4.343525 3.979478 5.643374 5.365595 6.059909 2.923394 2.330858 4.998566 4.683607 3.727733 6.508507 2.937775 3.580252 0.000000 5.132270 7.175036 5.796204 4.803292 5.422679 3.424768 3.917895 2.181326 3.450567 1.096020 2.178281 5.913716 5.242600 6.043857 5.932567 2.530490 4.353762 7.761728 7.446226 6.085957 0.000000 6.209065 7.153860 5.796067 5.401985 4.818284 3.904277 3.429516 3.448225 2.180137 2.178037 1.096219 5.935265 5.885348 5.091570 5.253271 4.360104 2.513714 7.926891 7.406410 7.144929 2.500806 0.000000 C9H11NO 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 0 138.1024 AuxInfo=1/0/N:11,10,9,8,5,7,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:22ONCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5s6;s6;s7;s8;s9s10;s3;s4;s5;s5;s8;s9;s2;s2;s1;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1419332 0.8545072 0.6300050 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= 3916 NPrTT= 19965 LenC2= 3761 LenP2D= 13519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.31D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -478.691267886959 -478.744537248473 -0.053269361514 -478.879489137630 -0.134951889157 -478.886004693882 -0.006515556252 -478.889621400276 -0.003616706395 -478.889965516446 -0.000344116170 -478.889976596337 -0.000011079891 -478.889980014599 -0.000003418262 -478.890020583426 -0.000040568827 -478.890020716761 -0.000000133336 -478.890020716035 0.000000000727 -478.890020732324 -0.000000016289 -478.890020732919 -0.000000000595 -478.890020732930 -0.000000000011 -478.890020732944 -0.000000000014 -478.890020733 15 4.764787019180e+02 -2.297839930016e+03 7.514899890174e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780217. IVT= 72934 IEndB= 72934 NGot= 4160749568 MDV= 4122145604 LenX= 4122145604 LenY= 4122127739 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= 8778 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= 4160749212 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713846. 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= 8778 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= 5.33D-15 1.45D-09 XBig12= 2.12D+02 7.87D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.33D-15 1.45D-09 XBig12= 4.49D+01 1.49D+00. 66 vectors produced by pass 2 Test12= 5.33D-15 1.45D-09 XBig12= 2.12D-01 6.50D-02. 66 vectors produced by pass 3 Test12= 5.33D-15 1.45D-09 XBig12= 3.95D-05 9.15D-04. 41 vectors produced by pass 4 Test12= 5.33D-15 1.45D-09 XBig12= 1.02D-08 1.61D-05. 3 vectors produced by pass 5 Test12= 5.33D-15 1.45D-09 XBig12= 8.16D-13 9.56D-08. 2 vectors produced by pass 6 Test12= 5.33D-15 1.45D-09 XBig12= 4.42D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 310 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.033 -0.048 107.928 -3.610 1.669 58.914 228.283 -0.212 211.551 -9.511 4.432 96.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT504S 2017-06-14T03:17:59.000+02:00 -18.75984 -13.97906 -9.94716 -9.93160 -9.90540 -9.90069 -9.90061 -9.89933 -9.89911 -9.89808 -9.89738 -0.92742 -0.81207 -0.77814 -0.71932 -0.67717 -0.63191 -0.61643 -0.54342 -0.52523 -0.51042 -0.47333 -0.45358 -0.43781 -0.41799 -0.39623 -0.38972 -0.37313 -0.36482 -0.35002 -0.33146 -0.32176 -0.30566 -0.29626 -0.28964 -0.27665 -0.22952 -0.21727 -0.20762 -0.17653 -0.03411 -0.02892 0.03731 0.06492 0.09793 0.10389 0.10910 0.11401 0.12908 0.13806 0.14240 0.15028 0.15899 0.16956 0.17363 0.18505 0.20050 0.21933 0.22889 0.24097 0.24773 0.26845 0.27057 0.27958 0.28580 0.30410 0.31447 0.32400 0.34037 0.35179 0.36249 0.37084 0.38960 0.39467 0.39966 0.41155 0.41693 0.43053 0.43293 0.44374 0.45232 0.47019 0.48854 0.49250 0.51929 0.54025 0.56350 0.58056 0.59341 0.61644 0.63304 0.65237 0.67141 0.71133 0.72598 0.74727 0.77129 0.79290 0.81450 0.88809 0.91707 0.92568 0.93852 0.96512 0.98269 0.98935 1.00460 1.02444 1.03625 1.08240 1.12485 1.12724 1.15924 1.19066 1.22454 1.29215 1.31466 1.38292 1.46666 1.49980 1.71337 22.31046 22.52849 22.56837 22.58872 22.63700 22.67297 22.69579 22.70540 22.80051 31.48476 41.51324 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 N C C C C C C C C C H H H H H H H H H H H -0.442961 -0.598866 -0.161057 -0.233504 -0.584809 0.286811 0.288909 -0.405493 -0.423640 -0.228784 -0.226629 0.255536 0.194513 0.243611 0.213590 0.260503 0.240554 0.275464 0.264343 0.333933 0.224503 0.223472 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.109028 -0.059059 0.094479 -0.038990 -0.127608 0.286811 0.288909 -0.144990 -0.183086 -0.004282 -0.003157 0.00000 -7.03229463e-01 -1.13818142e-01 5.53142324e-01 1.36033012e+02 -4.77105683e-02 1.07927873e+02 -3.61017730e+00 1.66945082e+00 5.89140860e+01 -9.5391 -6.9685 0.0006 0.0008 0.0008 7.4619 77.2669 132.9552 176.2146 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 77.2559 132.9527 176.2086 214.4428 242.2741 261.6541 283.7664 333.6407 394.6423 422.0664 452.7440 481.6794 496.3525 525.0860 596.1560 637.3271 718.6530 752.3232 801.6346 840.0825 845.1484 880.9640 934.7649 954.1007 988.2548 1008.2300 1020.2010 1027.3055 1098.6033 1104.8392 1129.8810 1151.6338 1167.5525 1168.7296 1190.6986 1226.1546 1234.6249 1256.9484 1285.8220 1297.0314 1359.6901 1385.3385 1392.8561 1450.4887 1457.8660 1475.0387 1596.4769 1624.3360 1631.5740 2893.4170 2961.6818 3012.9223 3062.2975 3119.5699 3132.0495 3147.6650 3162.4772 3493.2777 3551.1025 3630.0119 3.5802 4.0273 1.8108 2.3837 1.9057 2.2752 1.2066 2.2766 1.7311 3.3628 3.8023 4.0101 2.9922 3.5837 5.3580 4.8102 3.6728 1.3211 2.9919 2.2615 3.2806 1.4030 1.6260 1.5209 1.3194 4.0943 2.3930 3.7129 1.3956 1.8790 2.2104 1.4009 1.3716 1.2172 1.5856 1.4893 1.7588 1.2675 1.7044 1.4415 1.5615 1.4775 5.1205 2.4134 1.1643 2.7316 6.9145 7.3293 1.1054 1.0822 1.0684 1.0851 1.0944 1.0856 1.0899 1.0946 1.0996 1.0444 1.0659 1.1000 0.0126 0.0419 0.0331 0.0646 0.0659 0.0918 0.0572 0.1493 0.1588 0.3530 0.4592 0.5482 0.4343 0.5822 1.1219 1.1512 1.1176 0.4405 1.1328 0.9404 1.3806 0.6416 0.8371 0.8157 0.7592 2.4522 1.4675 2.3087 0.9924 1.3514 1.6626 1.0947 1.1016 0.9796 1.3245 1.3193 1.5796 1.1798 1.6603 1.4288 1.7009 1.6707 5.8529 2.9917 1.4580 3.5017 10.3833 11.3937 1.7337 5.3382 5.5218 5.8036 6.0466 6.2246 6.2996 6.3897 6.4797 7.5094 7.9192 8.5397 6.2726 3.1686 55.7329 55.9207 66.8006 89.3382 23.9354 31.8844 141.4530 46.7159 13.5248 8.8958 3.8433 18.8369 6.0597 5.8920 1.8967 70.4675 22.7342 0.6514 8.0726 0.3385 2.5879 6.1663 0.2011 50.8877 14.4857 8.3397 11.1204 3.1761 36.8844 63.6046 3.3721 9.6244 14.7427 1.2831 0.6261 0.8418 13.1778 1.1422 12.3885 4.9310 6.5980 6.2502 14.5311 13.2895 0.8382 1.5293 49.3800 59.9799 35.1460 23.3163 26.2147 1.3851 14.4486 28.2105 25.6226 1.2809 1.4575 2.6501 8 7 6 6 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