Gaussian 09 GINC-KIMIK2024 CBGUSER 000240366 EM64L-G09RevD.01 25-Jan-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 240.1529999999999 0 1 AuxInfo=1/0/N:16,14,13,15,12,11,9,8,7,10,4,5,6,2,3,1/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.2,11.1,12.1,13.1,14.1,15.1/rA:24SO1O1O1O1O1NNN2NC3C3C3CC3CHHHHHHHH/rB:s1;s1;;;;;s1;;s5s6;s1s7;s9s10s11;s7s9;s7;s4s8;s15;s13;s8;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9293.inp" -scrdir="/scratch/" chk=000240366.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 000240366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 4 5 6 7 7 7 8 8 9 9 10 11 13 14 14 14 15 16 16 16 2 3 8 11 15 10 10 11 13 14 15 18 12 13 12 12 17 19 20 21 16 22 23 24 1.4395 1.4382 1.735 1.7225 1.2187 1.22 1.207 1.3903 1.392 1.4632 1.4113 1.033 1.3763 1.3686 1.4864 1.4111 1.0836 1.1192 1.1162 1.1009 1.4931 1.1015 1.104 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 11 11 13 1 1 15 12 5 5 6 1 1 7 9 9 10 7 7 9 7 7 7 19 19 20 4 4 8 15 15 15 22 22 23 1 1 1 1 1 1 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 3 8 11 8 11 11 13 14 14 15 18 18 13 6 12 12 7 12 12 10 11 11 9 17 17 19 20 21 20 21 21 8 16 16 22 23 24 23 24 24 120.3029 109.7484 108.8599 103.3541 109.4553 103.8133 107.7286 125.6579 126.483 122.8996 118.1825 118.8162 105.4073 126.7919 114.9733 118.2341 125.5358 129.2844 105.1651 121.1331 111.0624 127.7458 110.6349 124.8231 124.542 110.1321 111.642 111.7084 105.5522 108.8856 108.7004 118.1762 125.2154 116.6066 112.2571 110.5096 112.5726 106.8123 107.4421 106.9265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 11 11 2 2 3 3 8 8 13 13 14 14 11 11 14 14 11 11 11 13 13 13 1 1 18 18 13 13 12 12 5 5 6 6 1 1 7 7 4 4 4 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 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 15 15 15 15 15 15 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 12 12 13 13 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 18 15 18 15 18 7 12 7 12 7 12 1 12 1 12 9 17 9 17 19 20 21 19 20 21 4 16 4 16 10 11 7 17 9 11 9 11 9 10 9 10 22 23 24 22 23 24 58.9771 -124.7363 -171.5122 4.7745 -57.2514 119.0352 -13.097 165.2963 -146.4232 31.97 103.7546 -77.8521 178.7037 -0.0078 -5.2372 176.0512 -0.2501 179.8272 -176.2675 3.8097 -70.2093 46.706 168.6594 105.1206 -137.9641 -16.0108 0.9917 -179.4637 -175.2725 4.2721 177.0123 -0.4097 0.4021 -179.6749 -122.5157 54.4415 57.2008 -125.842 -178.3828 4.408 0.2626 -176.9465 117.3975 -1.7306 -121.2119 -62.1111 178.7608 59.2795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 6258 LenP2D= 20564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.36D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00438 0.00800 0.00874 0.01146 0.01218 0.01404 0.01589 0.01630 0.01901 0.02047 0.02852 0.03747 0.04673 0.07294 0.07450 0.07613 0.07767 0.09580 0.10998 0.11161 0.12773 0.14953 0.15632 0.15930 0.16000 0.16011 0.16132 0.16294 0.16765 0.18800 0.23142 0.23458 0.23786 0.24138 0.24372 0.24920 0.25005 0.25123 0.25361 0.27139 0.28473 0.31240 0.31847 0.32183 0.32880 0.33255 0.33373 0.33568 0.33598 0.33725 0.35569 0.35693 0.37945 0.41375 0.42366 0.43341 0.44529 0.47289 0.49680 0.50705 0.59601 0.89553 0.94743 1.00069 1.01012 RFO step: Lambda=-5.52912635D-07. 1 2 3 0.00171767 0.00000229 0.00000000 0.00000187 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 3.05217 3.04857 3.48270 3.54296 2.38979 2.45594 2.42006 2.63532 2.63039 2.79852 2.63208 1.94022 2.61014 2.55086 2.75470 2.65731 2.05421 2.08076 2.07801 2.08089 2.87749 2.08800 2.07833 2.08640 2.08830 1.92878 1.88506 1.82664 1.93394 1.77541 1.84862 2.24586 2.18385 2.10543 1.97177 2.17953 1.82676 2.18396 2.02508 2.07402 2.15148 2.27486 1.84855 2.12712 1.93524 2.21772 1.96559 2.13534 2.18212 1.89594 1.93221 1.87897 1.90306 1.92947 1.92406 2.11949 2.17281 1.99088 1.93394 1.89405 1.93727 1.90438 1.88760 1.90627 1.07734 -2.29777 -2.93556 -0.02749 -0.92107 1.98700 -0.07516 2.90812 -2.39371 0.58957 1.95540 -1.34451 3.02175 0.00544 -0.22261 3.04427 -0.00610 3.11848 -3.04962 0.07496 -0.94256 1.14656 -3.03242 2.07813 -2.11594 -0.01174 -0.05310 3.08523 -2.93198 0.20635 3.06216 -0.00033 0.00400 -3.12004 -2.72557 0.32337 0.39973 -2.83451 -3.00740 0.21839 -0.00330 -3.06070 2.07314 -0.01746 -2.11240 -1.06508 3.12751 1.03257 0.00001 0.00014 0.00005 0.00008 0.00001 -0.00013 0.00001 -0.00016 -0.00006 -0.00014 0.00002 0.00000 0.00002 -0.00009 -0.00006 0.00004 0.00000 -0.00003 -0.00004 -0.00002 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00004 -0.00003 -0.00007 0.00001 0.00001 -0.00004 0.00000 0.00004 -0.00001 -0.00010 0.00010 -0.00009 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00008 -0.00001 0.00009 0.00012 -0.00005 -0.00007 0.00003 -0.00003 -0.00008 0.00002 0.00001 0.00005 0.00005 -0.00001 -0.00004 0.00003 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00005 -0.00003 -0.00003 0.00002 0.00001 0.00004 0.00001 0.00000 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00004 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00004 0.00001 0.00001 0.00004 0.00001 0.00005 0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 0.00003 0.00006 0.00003 0.00009 0.00000 -0.00002 0.00002 -0.00005 -0.00007 -0.00009 -0.00002 -0.00001 0.00005 -0.00003 -0.00003 0.00005 0.00001 -0.00002 -0.00007 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00011 0.00002 0.00001 -0.00006 -0.00003 -0.00008 0.00001 -0.00004 0.00009 -0.00008 -0.00014 0.00018 0.00002 -0.00007 0.00007 0.00000 -0.00002 0.00005 0.00003 -0.00013 -0.00008 0.00019 0.00002 0.00003 -0.00004 -0.00002 -0.00004 -0.00010 0.00006 0.00003 0.00006 0.00007 -0.00002 -0.00005 0.00001 -0.00010 0.00007 0.00002 0.00002 -0.00002 0.00022 0.00004 0.00033 0.00015 0.00024 0.00006 -0.00074 -0.00011 -0.00088 -0.00025 -0.00076 -0.00013 0.00009 -0.00041 0.00067 0.00017 0.00015 0.00023 -0.00040 -0.00032 -0.00058 -0.00054 -0.00055 0.00010 0.00014 0.00013 -0.00088 0.00032 -0.00063 0.00057 -0.00067 -0.00045 0.00018 0.00010 0.00031 0.00003 0.00062 0.00035 0.00001 0.00026 0.00055 0.00080 0.00080 0.00083 0.00088 -0.00044 -0.00040 -0.00036 -0.00002 0.00015 0.00032 0.00070 -0.00011 -0.00007 0.00004 -0.00031 -0.00010 -0.00015 -0.00005 0.00005 0.00020 -0.00011 -0.00039 0.00005 -0.00002 -0.00005 -0.00001 -0.00002 0.00006 -0.00001 0.00003 0.00002 0.00046 0.00036 -0.00008 -0.00061 -0.00034 0.00017 -0.00014 0.00001 0.00043 0.00001 -0.00084 0.00035 -0.00018 -0.00001 -0.00007 0.00009 0.00001 -0.00016 0.00019 -0.00030 -0.00011 0.00025 0.00027 0.00001 -0.00031 0.00031 -0.00003 -0.00020 0.00021 -0.00030 0.00001 0.00008 -0.00008 0.00000 0.00029 -0.00022 -0.00010 0.00007 0.00006 -0.00011 0.00082 -0.00118 0.00120 -0.00080 0.00068 -0.00132 -0.00047 -0.00015 -0.00075 -0.00043 -0.00003 0.00030 -0.00110 -0.00133 0.00207 0.00184 0.00255 0.00039 -0.00045 -0.00260 -0.00041 0.00002 -0.00011 0.00328 0.00372 0.00358 -0.00112 -0.00168 0.00130 0.00074 -0.00037 0.00170 -0.00263 -0.00041 0.00183 -0.00063 0.00207 -0.00038 -0.00049 0.00175 -0.00021 0.00203 0.00225 0.00212 0.00245 0.00282 0.00270 0.00303 0.00001 0.00021 0.00035 0.00079 -0.00010 -0.00009 0.00007 -0.00036 -0.00017 -0.00025 -0.00007 0.00004 0.00025 -0.00015 -0.00042 0.00010 -0.00001 -0.00006 -0.00009 -0.00004 0.00008 0.00000 0.00004 0.00005 0.00057 0.00037 -0.00006 -0.00066 -0.00037 0.00009 -0.00014 -0.00004 0.00052 -0.00008 -0.00098 0.00053 -0.00016 -0.00008 0.00000 0.00009 -0.00001 -0.00011 0.00022 -0.00042 -0.00020 0.00043 0.00029 0.00003 -0.00036 0.00028 -0.00007 -0.00030 0.00028 -0.00027 0.00007 0.00016 -0.00011 -0.00005 0.00031 -0.00032 -0.00003 0.00009 0.00008 -0.00012 0.00104 -0.00114 0.00152 -0.00065 0.00092 -0.00126 -0.00122 -0.00026 -0.00163 -0.00067 -0.00078 0.00017 -0.00101 -0.00174 0.00274 0.00201 0.00270 0.00062 -0.00084 -0.00292 -0.00099 -0.00052 -0.00066 0.00338 0.00386 0.00371 -0.00200 -0.00136 0.00067 0.00131 -0.00104 0.00125 -0.00244 -0.00031 0.00213 -0.00059 0.00269 -0.00003 -0.00048 0.00201 0.00034 0.00283 0.00305 0.00295 0.00333 0.00239 0.00229 0.00267 3.05218 3.04877 3.48305 3.54375 2.38969 2.45585 2.42013 2.63496 2.63022 2.79827 2.63201 1.94026 2.61039 2.55072 2.75428 2.65740 2.05420 2.08069 2.07793 2.08085 2.87757 2.08800 2.07836 2.08644 2.08887 1.92915 1.88500 1.82598 1.93357 1.77550 1.84848 2.24582 2.18437 2.10536 1.97079 2.18006 1.82660 2.18388 2.02508 2.07411 2.15147 2.27475 1.84877 2.12669 1.93504 2.21815 1.96588 2.13538 2.18176 1.89623 1.93214 1.87867 1.90334 1.92921 1.92413 2.11964 2.17271 1.99083 1.93424 1.89373 1.93723 1.90447 1.88768 1.90615 1.07838 -2.29891 -2.93404 -0.02814 -0.92016 1.98574 -0.07638 2.90786 -2.39534 0.58889 1.95461 -1.34434 3.02074 0.00369 -0.21986 3.04628 -0.00340 3.11910 -3.05046 0.07204 -0.94355 1.14605 -3.03308 2.08151 -2.11208 -0.00802 -0.05510 3.08387 -2.93130 0.20766 3.06112 0.00092 0.00156 -3.12034 -2.72344 0.32277 0.40243 -2.83454 -3.00787 0.22040 -0.00296 -3.05787 2.07618 -0.01451 -2.10907 -1.06269 3.12980 1.03524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000046 0.007347 0.001718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.138578e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 4 5 6 7 7 7 8 8 9 9 10 11 13 14 14 14 15 16 16 16 2 3 8 11 15 10 10 11 13 14 15 18 12 13 12 12 17 19 20 21 16 22 23 24 1.6151 1.6132 1.843 1.8749 1.2646 1.2996 1.2806 1.3946 1.3919 1.4809 1.3928 1.0267 1.3812 1.3499 1.4577 1.4062 1.087 1.1011 1.0996 1.1012 1.5227 1.1049 1.0998 1.1041 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 8 11 11 13 1 1 15 12 5 5 6 1 1 7 9 9 10 7 7 9 7 7 7 19 19 20 4 4 8 15 15 15 22 22 23 1 1 1 1 1 1 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 3 8 11 8 11 11 13 14 14 15 18 18 13 6 12 12 7 12 12 10 11 11 9 17 17 19 20 21 20 21 21 8 16 16 22 23 24 23 24 24 119.6509 110.5109 108.0062 104.6588 110.8068 101.7233 105.9182 128.6782 125.1256 120.6325 112.974 124.8776 104.6656 125.1316 116.0288 118.8323 123.2708 130.3397 105.9141 121.8747 110.8809 127.066 112.62 122.3461 125.026 108.6295 110.7075 107.6573 109.0372 110.5506 110.2405 121.4377 124.493 114.0689 110.8064 108.521 110.9972 109.1131 108.1517 109.2212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 11 11 2 2 3 3 8 8 13 13 14 14 11 11 14 14 11 11 11 13 13 13 1 1 18 18 13 13 12 12 5 5 6 6 1 1 7 7 4 4 4 8 8 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 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 15 15 15 15 15 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 12 12 13 13 12 12 12 12 12 12 12 12 16 16 16 16 16 15 18 15 18 15 18 7 12 7 12 7 12 1 12 1 12 9 17 9 17 19 20 21 19 20 21 4 16 4 16 10 11 7 17 9 11 9 11 9 10 9 10 22 23 24 22 23 61.7272 -131.6528 -168.195 -1.575 -52.7736 113.8464 -4.3061 166.6233 -137.1497 33.7797 112.0359 -77.0347 173.1336 0.3117 -12.7544 174.4237 -0.3494 178.6757 -174.7302 4.2949 -54.0045 65.6932 -173.7447 119.0679 -121.2344 -0.6724 -3.0423 176.7706 -167.9899 11.823 175.449 -0.019 0.2292 -178.7651 -156.1638 18.5276 22.903 -162.4057 -172.3111 12.5127 -0.189 -175.3652 118.782 -1.0005 -121.0316 -61.0244 179.1931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.1529999999999 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74089 1.22760 0.97475 1.00632 1.15803 0.35173 1.79890 1.80066 1.79966 0.20843 0.20707 0.20821 0.73959 0.76284 0.74423 0.41035 0.23324 0.39193 1.13253 0.85901 0.95930 1.02405 1.18947 1.00772 1.21845 0.41716 0.27365 0.43365 1.13254 0.85900 0.96025 1.02405 1.21486 1.12927 1.06887 0.43976 0.37416 0.32752 1.13241 0.85927 0.96860 0.84077 1.13346 1.06699 1.22152 0.38038 0.22893 0.40520 1.13262 0.85890 0.98479 0.90265 1.04194 1.20971 1.09150 0.25327 0.34002 0.35876 1.13264 0.85885 0.99038 0.90205 0.99762 1.33354 1.00675 0.20335 0.39029 0.29895 1.15926 0.83092 0.83899 0.70195 1.02726 1.00656 1.03420 0.15047 0.10442 0.23039 1.15926 0.83099 0.81631 0.81684 1.07123 1.01006 1.01678 0.38027 0.31472 0.25928 1.15986 0.83022 0.89518 0.77387 1.03905 0.93791 0.91841 0.26491 0.02478 0.19741 1.15948 0.83059 0.90048 0.55124 0.97549 1.01505 0.99764 0.06576 0.18736 0.24561 1.17410 0.81410 0.74777 0.42117 0.90738 0.85907 0.91466 0.10840 0.02565 0.08303 1.17428 0.81405 0.76525 0.35899 0.88100 0.82345 0.87255 0.09685 0.01906 0.09976 1.17441 0.81426 0.78270 0.42249 0.81046 0.89596 0.86016 0.13055 0.13844 0.15653 1.17419 0.81442 0.73067 0.74761 0.91176 0.80230 0.99339 0.15374 0.09627 0.21164 1.17457 0.81414 0.80577 0.18759 0.81006 0.86075 0.81324 0.06978 0.06128 0.04029 1.17414 0.81433 0.72554 0.71543 0.90573 0.92221 0.93452 0.17028 0.19611 0.22199 0.50771 0.21112 0.47493 0.14537 0.49272 0.19673 0.49544 0.21517 0.50979 0.26794 0.50282 0.23726 0.50187 0.22850 0.50395 0.24215 -3.6504 -2.5494 3.6843 5.7792 -99.6548 -95.4137 -108.4063 -20.4737 -0.3467 -1.4695 1.5035 5.7445 -7.2481 -20.4737 -0.3467 -1.4695 -67.6522 -39.5975 79.1641 -1.5673 9.2010 30.1646 5.2612 -0.2046 39.5637 -3.1173 -2004.4679 -1285.1798 -924.6711 -188.0628 -2.6194 -122.9298 39.1148 8.1809 70.4373 -547.4433 -466.8466 -360.0344 22.1941 37.6243 -59.5312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.1529999999999 AuxInfo=1/0/N:16,14,13,15,12,11,9,8,7,10,4,5,6,2,3,1/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.2,11.1,12.1,13.1,14.1,15.1/rA:24SO1O1O1O1O1NNN2NC3C3C3CC3CHHHHHHHH/rB:s1;s1;;;;;s1;;s5s6;s1s7;s9s10s11;s7s9;s7;s4s8;s15;s13;s8;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615139 0.000000 1.613232 2.790921 0.000000 3.034893 3.251045 4.530417 0.000000 3.163843 4.767341 2.964768 4.424518 0.000000 4.739649 6.194866 4.502922 5.919893 2.290110 0.000000 2.885924 3.162511 4.066301 3.240527 4.209075 4.568093 0.000000 1.842964 2.844492 2.739307 2.318765 3.034545 5.102176 3.909089 0.000000 4.128941 5.045533 4.741658 4.607499 3.584515 2.841895 2.281437 4.858510 0.000000 3.519758 5.006298 3.472341 4.723772 1.299626 1.280643 3.657202 3.841496 2.481776 0.000000 1.874855 2.827699 2.875129 3.040668 2.899470 3.668879 1.394551 2.883701 2.295581 2.563851 0.000000 2.984227 4.183147 3.466007 3.976626 2.340233 2.359144 2.235514 3.676967 1.381226 1.457726 1.406186 0.000000 4.035166 4.526902 4.976720 4.199110 4.459190 4.134176 1.391942 4.919792 1.349858 3.560122 2.224196 2.161938 0.000000 3.386991 2.916114 4.773014 3.240308 5.449477 6.036519 1.480911 4.373766 3.696018 5.067207 2.592133 3.687487 2.550034 0.000000 2.819997 3.425310 4.037446 1.264622 3.805256 5.659103 3.940062 1.392837 4.982107 4.432419 3.278772 4.063651 4.876877 4.207195 0.000000 4.191627 4.849394 5.154951 2.469596 4.459023 6.391281 5.354202 2.447154 6.093348 5.269543 4.655525 5.193941 6.137466 5.647537 1.522704 0.000000 5.010009 5.289826 6.004776 4.869126 5.515396 4.999351 2.176758 5.886170 2.165211 4.566584 3.264239 3.217877 1.087041 2.841853 5.703070 6.931413 0.000000 2.434704 3.602325 2.722635 3.258632 2.796095 5.048777 4.728855 1.026722 5.362930 3.869876 3.543366 4.078206 5.632457 5.328393 2.151660 2.667392 6.649368 0.000000 3.323255 2.770499 4.880086 2.381777 5.484053 6.400184 2.108860 3.887865 4.249050 5.318788 2.872495 4.059415 3.236435 1.101090 3.468976 4.837934 3.591435 4.901592 0.000000 3.319984 2.476718 4.548762 3.874560 5.806795 6.467105 2.133995 4.612285 4.332764 5.488275 2.972516 4.174020 3.271202 1.099636 4.692880 6.187083 3.591728 5.522072 1.792060 0.000000 4.461630 3.988379 5.805044 3.995495 6.262601 6.562359 2.096404 5.386195 3.936453 5.724994 3.431358 4.284707 2.617351 1.101158 5.077976 6.438743 2.457966 6.344965 1.810024 1.805430 0.000000 4.496799 5.451724 5.223858 3.180230 3.958538 5.843795 5.641680 2.752804 5.964822 4.839085 4.791664 5.038324 6.245439 6.187788 2.175948 1.104924 7.088204 2.667700 5.504042 6.771569 6.965274 0.000000 4.961256 5.441327 6.087199 2.588287 5.283507 7.019233 5.652306 3.363204 6.429358 5.941544 5.188780 5.723624 6.355125 5.804239 2.142925 1.099804 7.017912 3.728689 4.903573 6.456325 6.455763 1.796169 0.000000 4.525518 5.043433 5.339980 3.193278 5.052299 7.149950 6.114938 2.741876 7.000770 6.004811 5.355368 5.998518 7.022294 6.296402 2.177708 1.104073 7.844350 2.760766 5.450247 6.693411 7.154994 1.788834 1.796680 0.000000 0.5735970 0.4439747 0.3727514 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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 6212 LenP2D= 20279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.57D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1224.48046806914 -1224.56075493427 -0.080286865129 -1224.66960559360 -0.108850659330 -1221.75842857519 2.911177018415 -1224.80205657962 -3.043628004433 -1223.23700083102 1.565055748602 -1225.02733025168 -1.790329420666 -1224.84120483901 0.186125412675 -1225.17418498289 -0.332980143879 -1225.19570951435 -0.021524531465 -1225.19986798432 -0.004158469969 -1225.20050085061 -0.000632866284 -1225.20059266377 -0.000091813164 -1225.20060195691 -0.000009293137 -1225.20060403181 -0.000002074906 -1225.20061584750 -0.000011815688 -1225.20061549966 0.000000347839 -1225.20061570489 -0.000000205231 -1225.20061614984 -0.000000444943 -1225.20061636814 -0.000000218300 -1225.20061637194 -0.000000003804 -1225.20061637231 -0.000000000371 -1225.20061637238 -0.000000000071 -1225.20061637240 -0.000000000016 -1225.20061637237 0.000000000027 -1225.20061637 25 1.222740160406e+03 -5.632686973263e+03 1.809538746860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43617471e+00 -1.00302235e+00 1.44952796e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000506917 0.038772690 0.118183241 -0.076548817 -0.167666383 -0.041528787 0.057736314 0.118619918 -0.142517953 0.015273678 -0.055506710 0.032818914 -0.079168512 0.057699340 0.015575113 0.090154601 0.026064354 -0.039700749 0.004809188 -0.009337238 0.007498471 -0.039477207 0.037908509 0.027119838 0.000581181 -0.005041705 0.001247186 -0.012365314 -0.078368361 0.022970588 0.046378896 0.005643856 0.039699279 0.000318162 -0.015548268 0.002704488 -0.005240744 0.019181734 -0.013166386 -0.020463072 -0.018231443 -0.001571591 -0.002711022 0.036372572 -0.033699143 -0.012554714 0.010273687 0.009988332 -0.001171250 -0.002818897 0.000502684 0.006549501 -0.006775450 -0.003143424 0.010419888 0.001211607 -0.004131338 0.006653668 0.003923951 0.008586608 0.005272474 0.003572064 0.000962013 0.002814924 0.002197865 -0.001830869 0.003116998 -0.002571286 -0.002308412 -0.000885738 0.000423594 -0.004258102 0.167666383 0.042958364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1225.28854955910 -1225.28857080582 -0.000021246717 -1225.28855531235 0.000015493466 -1225.28857078946 -0.000015477105 -1225.28857163223 -0.000000842771 -1225.28857172827 -0.000000096044 -1225.28857175657 -0.000000028297 -1225.28857175723 -0.000000000663 -1225.28857175736 -0.000000000130 -1225.28857175737 -0.000000000008 -1225.28857175739 -0.000000000023 -1225.28857176 11 1.220872257128e+03 -5.549825807608e+03 1.769744691476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74103 1.22738 0.97789 1.00475 1.14508 0.57068 1.79629 1.79712 1.79666 0.20959 0.20797 0.20889 0.68788 0.71271 0.69799 0.45523 0.30316 0.40599 1.13287 0.85884 0.98383 1.01485 1.16360 0.87126 1.22674 0.45820 0.29198 0.47656 1.13291 0.85880 0.98680 1.01689 1.19386 1.09654 0.96230 0.47521 0.41579 0.34182 1.13251 0.85919 0.97243 0.86615 1.11030 1.04899 1.21990 0.38840 0.25633 0.41612 1.13276 0.85883 0.98949 0.93406 0.97375 1.26718 1.04314 0.24999 0.41136 0.36355 1.13280 0.85876 0.99773 0.93164 0.97100 1.25897 1.04455 0.22372 0.37876 0.35469 1.15928 0.83093 0.84013 0.70206 1.01966 0.99933 1.04209 0.14617 0.09753 0.25975 1.15940 0.83092 0.82932 0.80719 1.05962 0.98850 0.99265 0.40600 0.30281 0.21206 1.15987 0.83018 0.90033 0.76131 1.03338 0.94415 0.91681 0.25172 0.00475 0.21401 1.15963 0.83053 0.89485 0.62472 0.94877 0.99333 0.97951 0.03548 0.17827 0.28353 1.17434 0.81404 0.74604 0.50334 0.86507 0.84193 0.86471 0.08224 0.03354 0.07893 1.17426 0.81409 0.76551 0.34475 0.88120 0.82413 0.88606 0.07046 -0.01707 0.11984 1.17439 0.81426 0.78372 0.41205 0.80982 0.91087 0.85459 0.12335 0.13726 0.16703 1.17423 0.81436 0.73880 0.73110 0.93019 0.78059 0.98703 0.15900 0.09177 0.18850 1.17463 0.81420 0.80408 0.21615 0.78786 0.85494 0.81188 0.09225 0.05933 0.03972 1.17418 0.81434 0.72682 0.71944 0.90353 0.90719 0.93167 0.17326 0.18041 0.21942 0.50781 0.21269 0.47602 0.14788 0.49956 0.18837 0.50470 0.21768 0.51071 0.27125 0.50238 0.24429 0.50320 0.22757 0.50288 0.24385 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O O N N N N C C C C C C H H H H H H H H 1.053691 -0.478733 -0.480920 -0.270317 -0.224119 -0.152626 -0.096921 -0.588457 -0.016517 0.071381 -0.004189 0.136775 -0.187336 -0.595567 0.344939 -0.750243 0.279497 0.376104 0.312071 0.277623 0.218042 0.253323 0.269230 0.253269 0.00000 -1.19518465e+00 -1.16917587e+00 1.35032668e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0379 -2.9717 3.4322 5.4626 -101.2686 -95.1921 -109.6183 -23.5024 -2.6793 -1.9348 0.7577 6.8343 -7.5919 -23.5024 -2.6793 -1.9348 -47.7088 -44.1567 82.4768 0.5594 7.9212 20.7430 14.3602 3.9624 40.7341 -7.6071 -2050.3664 -1379.9756 -1000.0326 -178.8667 -80.9497 -123.9487 -0.0792 -51.3700 34.6013 -580.3696 -479.5990 -383.6828 -10.2639 7.2720 -45.9053 0 -1225.2885718 4.072E-9 8.107E-5 0.5633155,5.081107,-5.6444225,-17.4734896,-1.9920072,-1.4384838 C01 [X(C6H8N4O5S1)] -1.1951847 -1.1691759 1.3503267 @ -0.000065164 -0.000139249 0.000002328 0.000018367 -0.000013419 0.000007796 0.000023508 0.000116892 -0.000088708 -0.000035178 -0.000018923 0.000011663 0.000105132 -0.000070719 0.000027116 0.000009431 -0.000001052 -0.000018297 -0.000170269 -0.000025454 0.000183126 -0.000129766 0.000146009 0.000085904 0.000073544 -0.000049196 0.000129584 -0.000104670 0.000042690 0.000115601 0.000149796 -0.000215459 0.000110221 -0.000043661 0.000059834 -0.000183297 -0.000040916 0.000143132 -0.000237078 -0.000007108 0.000053357 -0.000115788 0.000037854 -0.000081044 0.000023578 0.000043879 0.000022521 -0.000006732 0.000007177 0.000015046 0.000005360 0.000068383 -0.000026022 -0.000073798 0.000037395 -0.000019291 -0.000000273 0.000028222 0.000039918 0.000022818 0.000024930 0.000053406 0.000004749 -0.000014730 0.000018562 -0.000007407 0.000017312 -0.000030590 0.000003738 -0.000033469 -0.000020948 -0.000002205 240.1529999999999 AuxInfo=1/0/N:16,14,13,15,12,11,9,8,7,10,4,5,6,2,3,1/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.2,11.1,12.1,13.1,14.1,15.1/rA:24SO1O1O1O1O1NNN2NC3C3C3CC3CHHHHHHHH/rB:s1;s1;;;;;s1;;s5s6;s1s7;s9s10s11;s7s9;s7;s4s8;s15;s13;s8;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000240366 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H8N4O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.1529999999999 0 1 AuxInfo=1/0/N:16,14,13,15,12,11,9,8,7,10,4,5,6,2,3,1/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.2,11.1,12.1,13.1,14.1,15.1/rA:24SO1O1O1O1O1NNN2NC3C3C3CC3CHHHHHHHH/rB:s1;s1;;;;;s1;;s5s6;s1s7;s9s10s11;s7s9;s7;s4s8;s15;s13;s8;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10057.inp" -scrdir="/scratch/" chk=000240366-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 000240366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000303 0.000103 0.099264 0.026155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.061848e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1333.9203019627 184 428 184 64 64 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.1529999999999 AuxInfo=1/0/N:16,14,13,15,12,11,9,8,7,10,4,5,6,2,3,1/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.2,11.1,12.1,13.1,14.1,15.1/rA:24SO1O1O1O1O1NNN2NC3C3C3CC3CHHHHHHHH/rB:s1;s1;;;;;s1;;s5s6;s1s7;s9s10s11;s7s9;s7;s4s8;s15;s13;s8;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615139 0.000000 1.613232 2.790921 0.000000 3.034893 3.251045 4.530418 0.000000 3.163843 4.767341 2.964768 4.424519 0.000000 4.739648 6.194865 4.502921 5.919893 2.290109 0.000000 2.885924 3.162511 4.066301 3.240527 4.209076 4.568093 0.000000 1.842964 2.844492 2.739307 2.318765 3.034545 5.102175 3.909089 0.000000 4.128941 5.045533 4.741657 4.607499 3.584515 2.841894 2.281438 4.858510 0.000000 3.519758 5.006298 3.472341 4.723772 1.299626 1.280642 3.657202 3.841495 2.481776 0.000000 1.874855 2.827698 2.875129 3.040668 2.899470 3.668878 1.394551 2.883701 2.295581 2.563852 0.000000 2.984227 4.183147 3.466007 3.976626 2.340233 2.359143 2.235514 3.676967 1.381226 1.457727 1.406186 0.000000 4.035167 4.526902 4.976720 4.199110 4.459190 4.134176 1.391943 4.919793 1.349858 3.560122 2.224196 2.161938 0.000000 3.386992 2.916114 4.773014 3.240308 5.449477 6.036519 1.480911 4.373766 3.696019 5.067207 2.592133 3.687487 2.550035 0.000000 2.819997 3.425309 4.037445 1.264622 3.805256 5.659103 3.940062 1.392837 4.982108 4.432419 3.278773 4.063651 4.876877 4.207195 0.000000 4.191627 4.849393 5.154951 2.469595 4.459023 6.391281 5.354201 2.447154 6.093348 5.269543 4.655525 5.193941 6.137466 5.647537 1.522704 0.000000 5.010009 5.289826 6.004776 4.869126 5.515396 4.999351 2.176758 5.886171 2.165212 4.566585 3.264240 3.217877 1.087041 2.841853 5.703070 6.931413 0.000000 2.434704 3.602325 2.722635 3.258632 2.796095 5.048777 4.728855 1.026722 5.362931 3.869877 3.543367 4.078207 5.632457 5.328394 2.151660 2.667391 6.649368 0.000000 3.323255 2.770499 4.880086 2.381778 5.484053 6.400183 2.108860 3.887866 4.249050 5.318788 2.872495 4.059415 3.236435 1.101090 3.468976 4.837934 3.591434 4.901592 0.000000 3.319985 2.476718 4.548763 3.874560 5.806796 6.467105 2.133995 4.612286 4.332765 5.488276 2.972516 4.174020 3.271202 1.099636 4.692879 6.187083 3.591728 5.522072 1.792060 0.000000 4.461630 3.988379 5.805044 3.995496 6.262601 6.562359 2.096404 5.386195 3.936453 5.724995 3.431358 4.284707 2.617351 1.101158 5.077975 6.438743 2.457965 6.344965 1.810024 1.805430 0.000000 4.496799 5.451724 5.223858 3.180230 3.958539 5.843795 5.641680 2.752804 5.964822 4.839085 4.791664 5.038324 6.245439 6.187788 2.175949 1.104925 7.088204 2.667701 5.504042 6.771569 6.965274 0.000000 4.961257 5.441327 6.087199 2.588286 5.283508 7.019233 5.652306 3.363205 6.429359 5.941544 5.188781 5.723624 6.355125 5.804239 2.142925 1.099805 7.017912 3.728689 4.903573 6.456325 6.455763 1.796170 0.000000 4.525517 5.043432 5.339980 3.193277 5.052299 7.149950 6.114938 2.741876 7.000770 6.004811 5.355369 5.998518 7.022294 6.296402 2.177708 1.104073 7.844349 2.760766 5.450247 6.693411 7.154994 1.788834 1.796680 0.000000 C6H8N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.1529999999999 AuxInfo=1/0/N:16,14,13,15,12,11,9,8,7,10,4,5,6,2,3,1/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.2,11.1,12.1,13.1,14.1,15.1/rA:24SO1O1O1O1O1NNN2NC3C3C3CC3CHHHHHHHH/rB:s1;s1;;;;;s1;;s5s6;s1s7;s9s10s11;s7s9;s7;s4s8;s15;s13;s8;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5735970 0.4439747 0.3727514 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= 6786 NPrTT= 34812 LenC2= 6212 LenP2D= 20279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.57D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1224.46653268551 -1224.47829754611 -0.011764860595 -1224.23941175195 0.238885794155 -1223.28030905300 0.959102698950 -1223.28024784970 0.000061203301 -1222.31401610551 0.966231744193 -1223.64990998223 -1.335893876720 -1220.30166843898 3.348241543249 -1225.02663631130 -4.724967872326 -1224.98419029758 0.042446013724 -1225.20805367526 -0.223863377681 -1225.27778651288 -0.069732837623 -1225.28328846855 -0.005501955668 -1225.28816825778 -0.004879789227 -1225.28843884812 -0.000270590338 -1225.28850202542 -0.000063177301 -1225.28851845177 -0.000016426355 -1225.28851935600 -0.000000904231 -1225.28851969807 -0.000000342064 -1225.28851975390 -0.000000055832 -1225.28851975612 -0.000000002222 -1225.28851975680 -0.000000000678 -1225.28851975684 -0.000000000040 -1225.28851975684 0.000000000003 -1225.28851976 24 1.220872550169e+03 -5.549825984219e+03 1.769744612331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021798. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.02D-14 1.33D-09 XBig12= 4.35D+02 8.75D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.02D-14 1.33D-09 XBig12= 9.06D+02 6.84D+00. 72 vectors produced by pass 2 Test12= 1.02D-14 1.33D-09 XBig12= 1.38D+00 1.27D-01. 72 vectors produced by pass 3 Test12= 1.02D-14 1.33D-09 XBig12= 2.13D-03 5.65D-03. 66 vectors produced by pass 4 Test12= 1.02D-14 1.33D-09 XBig12= 7.95D-07 8.79D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.33D-09 XBig12= 5.01D-11 5.63D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.33D-09 XBig12= 7.69D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 373 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.100 -1.361 151.622 -6.287 -7.271 110.584 349.542 -31.444 353.557 -37.483 -39.542 230.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1336.500S 2018-01-25T10:35:57.000+01:00 -88.35827 -18.81715 -18.81451 -18.80361 -18.80299 -18.78039 -14.23001 -14.12798 -14.07745 -14.05091 -10.05197 -10.02529 -10.02204 -10.01043 -9.96515 -9.93308 -7.94752 -5.96670 -5.96604 -5.96546 -1.12705 -1.02820 -1.00520 -0.98987 -0.97100 -0.92297 -0.88036 -0.86998 -0.77993 -0.73245 -0.71432 -0.68437 -0.66008 -0.59417 -0.58262 -0.56134 -0.53014 -0.50901 -0.49066 -0.48347 -0.47403 -0.46375 -0.46005 -0.45763 -0.43988 -0.43351 -0.42890 -0.40619 -0.39888 -0.39341 -0.37935 -0.35997 -0.30389 -0.30076 -0.29629 -0.28775 -0.28502 -0.27845 -0.27274 -0.27026 -0.26824 -0.26621 -0.24970 -0.24600 -0.15302 -0.12857 -0.09521 -0.07700 -0.05648 -0.03714 -0.02779 -0.00944 0.03844 0.04376 0.06849 0.07199 0.08406 0.09327 0.10251 0.11721 0.12269 0.13655 0.14254 0.15279 0.15591 0.18029 0.18175 0.19625 0.20150 0.22107 0.23093 0.23309 0.24445 0.25651 0.26606 0.26941 0.27356 0.29078 0.30228 0.31490 0.32779 0.33838 0.35135 0.35491 0.37379 0.37980 0.40386 0.41876 0.43454 0.46072 0.46580 0.47198 0.48217 0.49335 0.52374 0.53150 0.53895 0.54452 0.56449 0.57429 0.57929 0.59712 0.61275 0.61788 0.63590 0.66782 0.67685 0.70139 0.71324 0.74562 0.74984 0.76390 0.77549 0.79218 0.80520 0.81163 0.82284 0.82609 0.84662 0.86129 0.88693 0.89855 0.92142 0.93761 0.97412 0.97871 1.01133 1.03450 1.05620 1.08418 1.09419 1.11941 1.15131 1.17541 1.17730 1.26092 1.31627 1.38925 1.43389 1.47190 1.52142 1.56990 1.66440 1.72988 5.02815 5.03886 5.08833 7.36877 22.31974 22.34526 22.41458 22.52052 22.57971 22.62135 31.30478 31.39735 31.41690 31.50177 41.40588 41.41594 41.44027 41.51580 41.53482 191.61422 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O O N N N N C C C C C C H H H H H H H H 1.053825 -0.478760 -0.481009 -0.270337 -0.224188 -0.152633 -0.096930 -0.588616 -0.016534 0.071368 -0.004164 0.136859 -0.187169 -0.595450 0.344989 -0.750304 0.279398 0.376104 0.312040 0.277618 0.218025 0.253335 0.269245 0.253288 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O O N N N N C C C C C C 1.053825 -0.478760 -0.481009 -0.270337 -0.224188 -0.152633 -0.096930 -0.212512 -0.016534 0.071368 -0.004164 0.136859 0.092229 0.212233 0.344989 0.025564 0.00000 -1.30895810e+00 1.16318311e+00 -1.24641730e+00 1.50099818e+02 -1.36119587e+00 1.51621943e+02 -6.28680722e+00 -7.27066525e+00 1.10583762e+02 -11.8829 -9.4758 -5.9529 0.0010 0.0013 0.0021 33.1017 48.8089 62.8132 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0143 48.7499 62.7697 66.2703 85.6621 106.7537 121.5674 138.8157 162.0821 164.6920 187.2560 217.8824 234.1266 261.5599 270.1040 283.2892 293.6363 369.6937 403.1880 407.2575 433.0445 473.5015 533.5245 539.6311 580.8468 615.7350 632.7034 681.8858 688.6607 725.6104 756.2347 811.0520 822.2792 916.0002 950.4203 956.8076 975.7479 1038.2722 1051.7030 1078.3210 1131.7525 1179.0618 1183.0084 1220.6987 1287.0283 1308.1134 1331.4803 1337.0492 1376.1017 1382.9675 1409.8035 1440.1731 1450.8791 1455.8545 1459.7848 1473.0120 1488.9197 1601.3989 2999.7433 3021.3557 3091.1584 3130.1144 3136.4559 3137.0854 3248.0291 3511.7761 4.9613 1.8506 2.2470 5.6747 5.7373 4.4167 6.3983 10.3971 1.4770 4.5855 4.6458 4.9635 8.0561 5.1055 6.9450 6.8054 6.3171 5.7194 6.4000 3.6105 2.0170 3.6028 6.0807 6.8381 2.7565 6.9718 4.1437 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