Gaussian 09 GINC-KIMIK2021 CBGUSER 000248757 EM64L-G09RevD.01 27-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 280.21509999999984 0 1 AuxInfo=1/0/N:15,20,18,19,16,17,14,11,12,9,13,10,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s8;s1;s8;s9;s7s12;s11s13;s9;s10;s10;s16;s17;s18s19;s6;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1281.inp" -scrdir="/scratch/" chk=000248757.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 000248757 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 2 3 6 10 7 7 8 21 13 9 11 12 15 16 17 14 22 13 23 14 24 25 26 27 18 28 19 29 20 30 20 31 32 1.4445 1.4401 1.7455 1.7199 1.2227 1.2227 1.404 1.0322 1.4657 1.4333 1.4126 1.3891 1.4944 1.4005 1.3995 1.3886 1.0972 1.4088 1.097 1.4036 1.0964 1.1005 1.1 1.0995 1.3968 1.0963 1.3976 1.0956 1.3999 1.0898 1.3992 1.0902 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 6 1 1 8 4 4 5 6 6 9 8 8 12 1 1 16 8 8 14 9 9 13 7 7 12 11 11 13 9 9 9 25 25 26 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 6 10 6 10 10 8 21 21 5 13 13 9 11 11 12 15 15 16 17 17 14 22 22 13 23 23 12 14 14 13 24 24 25 26 27 26 27 27 18 28 28 19 29 29 20 30 30 20 31 31 19 32 32 121.7994 101.4805 110.1916 108.4645 109.9469 102.9989 127.1534 116.9735 115.7455 124.243 117.8196 117.9367 119.6165 120.7265 119.6481 119.0565 121.3026 119.6406 119.5912 120.3729 120.0317 120.5332 120.782 118.5865 120.4963 120.7475 118.7559 119.5252 119.898 120.5746 119.6403 120.6935 119.6652 112.1685 111.7499 111.7385 106.1096 106.3127 108.4312 120.0156 120.1827 119.7986 119.9952 120.3885 119.6144 119.8706 120.0399 120.0892 119.8942 119.9806 120.1251 120.189 119.903 119.9078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2 2 3 3 10 10 2 2 3 3 6 6 1 1 21 21 4 4 5 5 6 6 11 11 6 6 9 9 8 8 15 15 8 8 8 12 12 12 1 1 17 17 1 1 16 16 8 8 22 22 9 9 23 23 7 7 12 12 10 10 28 28 10 10 29 29 16 16 30 30 17 17 31 31 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 21 8 21 8 21 16 17 16 17 16 17 9 11 9 11 12 14 12 14 12 15 12 15 14 22 14 22 13 23 13 23 25 26 27 25 26 27 18 28 18 28 19 29 19 29 13 24 13 24 7 14 7 14 11 24 11 24 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 32 -167.4826 8.212 -38.0846 137.6101 78.4159 -105.8895 -15.9388 163.3058 -152.8883 26.3564 91.6715 -89.0839 -168.2366 10.6753 16.0232 -165.0649 178.8778 -1.6618 -0.836 178.6245 176.7885 -3.0113 -2.1353 178.065 -176.772 6.885 2.1396 -174.2035 0.3551 -179.4416 -179.8418 0.3615 -179.7606 -60.7387 60.9656 0.4408 119.4627 -118.833 179.8922 0.5306 0.645 -178.7167 -179.9383 -0.4299 -0.697 178.8114 -0.3355 -179.9577 176.0867 -3.5355 -179.0801 1.4632 0.7206 -178.7361 179.0669 -1.3069 -1.4784 178.1478 -0.1728 -179.9578 179.1913 -0.5937 0.2769 -179.858 -179.2353 0.6298 -0.2475 179.9271 179.5374 -0.288 0.1955 -179.9791 -179.6694 0.156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9638 LenP2D= 30722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.68D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00178 0.00686 0.00823 0.00881 0.01411 0.01496 0.01656 0.01842 0.01852 0.02034 0.02062 0.02081 0.02092 0.02097 0.02105 0.02106 0.02112 0.02117 0.02126 0.02139 0.02159 0.02164 0.02318 0.07113 0.07244 0.10063 0.10495 0.10574 0.12774 0.13750 0.15760 0.15871 0.15888 0.15993 0.15998 0.15999 0.16000 0.16001 0.16005 0.16033 0.16200 0.16962 0.17510 0.21425 0.21995 0.22023 0.22402 0.22969 0.23251 0.24190 0.24734 0.24936 0.25006 0.25014 0.25213 0.26233 0.29759 0.31853 0.33362 0.33653 0.33682 0.33872 0.34043 0.34078 0.34098 0.34157 0.34542 0.34664 0.34803 0.34839 0.35738 0.39165 0.41309 0.41933 0.42229 0.42498 0.43051 0.44169 0.44406 0.45406 0.45691 0.45805 0.45981 0.46575 0.47548 0.51592 0.88259 0.94190 0.97220 RFO step: Lambda=-7.29747557D-08. 1 2 0.00067135 0.00000036 0.00000084 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.06915 3.06716 3.48260 3.57285 2.44713 2.44823 2.64798 1.94028 2.77847 2.72111 2.69153 2.65441 2.86522 2.65349 2.65126 2.64910 2.06452 2.67166 2.06705 2.66736 2.06516 2.08168 2.09597 2.09332 2.67138 2.06829 2.67312 2.06841 2.67529 2.06847 2.67279 2.06834 2.06933 2.14212 1.74317 1.91487 1.94582 1.88495 1.80167 2.23193 1.88255 2.10786 2.15833 2.06217 2.06268 2.04962 2.13403 2.09905 2.06629 2.10378 2.11307 2.04974 2.05943 2.17318 2.10203 2.09503 2.08503 2.10465 2.10619 2.07234 2.08172 2.08545 2.11599 2.07810 2.11980 2.08522 1.93475 1.95386 1.95031 1.86657 1.87621 1.87806 2.04596 2.11278 2.12425 2.04593 2.10957 2.12730 2.09731 2.08721 2.09865 2.09757 2.08644 2.09916 2.10613 2.08849 2.08852 -2.90666 -0.13674 -0.61716 2.15276 1.40222 -2.11105 -0.50663 2.59308 -2.88180 0.21792 1.33900 -1.84446 3.04372 -0.13123 0.31617 -2.85879 3.13393 -0.01518 -0.00541 3.12866 3.08882 -0.04332 -0.02011 3.13093 -3.08565 0.10643 0.02166 -3.06945 0.00301 -3.13483 3.13510 -0.00273 -3.13732 -1.05468 1.05337 0.01397 2.09661 -2.07852 3.12067 -0.00026 0.02395 -3.09698 -3.12059 -0.00820 -0.02410 3.08829 -0.00566 -3.13516 3.08574 -0.04376 -3.13622 0.01303 0.00169 -3.13225 3.13756 -0.01589 -0.01170 3.11804 -0.00611 3.14133 3.11468 -0.02106 0.00642 -3.14092 -3.10566 0.03018 -0.01002 -3.14108 3.12568 -0.00537 0.00986 3.14092 -3.12594 0.00512 0.00013 -0.00002 0.00004 -0.00007 0.00005 0.00004 0.00006 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00003 -0.00006 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00004 -0.00020 -0.00046 0.00009 0.00008 0.00025 0.00003 0.00017 -0.00007 -0.00007 0.00006 -0.00005 -0.00002 0.00000 0.00005 -0.00001 -0.00006 -0.00002 -0.00007 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 0.00000 -0.00004 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00018 0.00015 0.00012 0.00010 0.00007 -0.00030 -0.00013 0.00017 -0.00040 -0.00004 0.00002 0.00002 -0.00016 0.00005 0.00011 -0.00002 0.00013 -0.00011 0.00014 -0.00004 -0.00009 -0.00005 0.00002 0.00003 -0.00013 0.00009 0.00003 -0.00010 -0.00008 0.00018 -0.00009 0.00005 0.00004 -0.00004 -0.00002 -0.00001 0.00000 0.00003 0.00005 0.00005 0.00000 -0.00006 0.00006 -0.00008 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00069 -0.00040 0.00064 -0.00046 0.00060 -0.00049 -0.00059 -0.00046 -0.00051 -0.00038 -0.00051 -0.00038 -0.00054 -0.00064 0.00056 0.00047 0.00007 0.00012 -0.00003 0.00002 -0.00002 -0.00006 0.00008 0.00003 0.00003 -0.00004 -0.00007 -0.00014 -0.00003 0.00003 0.00001 0.00008 -0.00082 -0.00086 -0.00081 -0.00086 -0.00091 -0.00086 0.00010 0.00014 -0.00004 -0.00001 -0.00011 -0.00008 0.00004 0.00006 0.00002 -0.00004 0.00008 0.00003 0.00003 -0.00002 -0.00003 -0.00008 -0.00002 0.00003 0.00003 0.00008 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00001 0.00006 -0.00003 0.00025 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00002 0.00001 0.00001 0.00003 0.00001 0.00003 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00007 -0.00004 -0.00005 0.00008 -0.00006 -0.00008 0.00010 -0.00004 -0.00001 0.00000 0.00001 0.00005 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00004 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00044 0.00037 0.00043 0.00036 0.00047 0.00040 0.00050 0.00052 0.00049 0.00051 0.00054 0.00056 0.00003 -0.00020 0.00009 -0.00015 -0.00005 -0.00001 -0.00001 0.00002 -0.00011 -0.00009 0.00012 0.00014 0.00009 0.00005 -0.00015 -0.00019 -0.00001 -0.00005 -0.00003 -0.00007 -0.00032 -0.00031 -0.00030 -0.00029 -0.00029 -0.00028 0.00002 -0.00002 -0.00001 -0.00005 -0.00008 -0.00003 -0.00006 -0.00001 0.00006 0.00005 0.00010 0.00009 -0.00005 -0.00008 0.00000 -0.00004 0.00002 0.00003 0.00006 0.00007 0.00006 0.00000 0.00010 0.00004 0.00007 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-0.00013 -0.00015 0.00020 0.00017 0.00013 0.00001 -0.00021 -0.00033 -0.00004 -0.00002 -0.00002 0.00000 -0.00113 -0.00117 -0.00112 -0.00116 -0.00119 -0.00114 0.00012 0.00011 -0.00005 -0.00005 -0.00019 -0.00012 -0.00002 0.00005 0.00007 0.00001 0.00019 0.00013 -0.00002 -0.00010 -0.00004 -0.00012 0.00000 0.00007 0.00008 0.00015 0.00008 0.00002 0.00008 0.00003 0.00005 0.00002 -0.00002 -0.00005 -0.00005 -0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 3.06946 3.06717 3.48265 3.57234 2.44722 2.44831 2.64825 1.94032 2.77859 2.72105 2.69147 2.65447 2.86519 2.65348 2.65130 2.64914 2.06451 2.67162 2.06703 2.66731 2.06514 2.08167 2.09595 2.09329 2.67135 2.06829 2.67309 2.06841 2.67527 2.06846 2.67277 2.06833 2.06933 2.14192 1.74339 1.91495 1.94588 1.88510 1.80131 2.23172 1.88283 2.10743 2.15828 2.06220 2.06270 2.04952 2.13403 2.09914 2.06627 2.10391 2.11296 2.04985 2.05943 2.17307 2.10200 2.09503 2.08507 2.10456 2.10628 2.07234 2.08166 2.08538 2.11612 2.07804 2.11984 2.08524 1.93472 1.95384 1.95033 1.86657 1.87620 1.87809 2.04602 2.11275 2.12422 2.04600 2.10952 2.12728 2.09732 2.08720 2.09865 2.09756 2.08646 2.09915 2.10612 2.08849 2.08853 -2.90553 -0.13677 -0.61609 2.15267 1.40329 -2.11114 -0.50673 2.59314 -2.88182 0.21805 1.33903 -1.84428 3.04321 -0.13207 0.31682 -2.85847 3.13395 -0.01508 -0.00545 3.12870 3.08870 -0.04347 -0.01991 3.13110 -3.08552 0.10644 0.02145 -3.06978 0.00297 -3.13485 3.13509 -0.00273 -3.13846 -1.05585 1.05226 0.01282 2.09542 -2.07966 3.12079 -0.00015 0.02391 -3.09703 -3.12078 -0.00831 -0.02412 3.08834 -0.00559 -3.13515 3.08593 -0.04363 -3.13624 0.01293 0.00165 -3.13236 3.13757 -0.01582 -0.01162 3.11818 -0.00604 3.14135 3.11476 -0.02104 0.00647 -3.14090 -3.10568 0.03014 -0.01007 -3.14113 3.12569 -0.00537 0.00984 3.14091 -3.12593 0.00513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000017 0.003734 0.000671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.241062e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 2 3 6 10 7 7 8 21 13 9 11 12 15 16 17 14 22 13 23 14 24 25 26 27 18 28 19 29 20 30 20 31 32 1.6241 1.6231 1.8429 1.8907 1.295 1.2955 1.4013 1.0268 1.4703 1.4399 1.4243 1.4047 1.5162 1.4042 1.403 1.4018 1.0925 1.4138 1.0938 1.4115 1.0928 1.1016 1.1091 1.1077 1.4136 1.0945 1.4146 1.0946 1.4157 1.0946 1.4144 1.0945 1.095 -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 = 0.0001|-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 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 6 1 1 8 4 4 5 6 6 9 8 8 12 1 1 16 8 8 14 9 9 13 7 7 12 11 11 13 9 9 9 25 25 26 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 6 10 6 10 10 8 21 21 5 13 13 9 11 11 12 15 15 16 17 17 14 22 22 13 23 23 12 14 14 13 24 24 25 26 27 26 27 27 18 28 28 19 29 29 20 30 30 20 31 31 19 32 32 122.7343 99.8761 109.7138 111.4875 107.9998 103.2281 127.8802 107.8622 120.7718 123.6634 118.1539 118.1826 117.4348 122.2708 120.2667 118.3896 120.538 121.0701 117.4414 117.9968 124.514 120.4375 120.0362 119.4637 120.5876 120.6759 118.7362 119.2739 119.4873 121.2373 119.0666 121.4557 119.4741 110.853 111.9478 111.7446 106.9467 107.4991 107.6048 117.2252 121.0533 121.7106 117.2232 120.8697 121.8851 120.1672 119.5881 120.2439 120.1821 119.5443 120.2728 120.6722 119.6615 119.6635 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 2 3 3 10 10 2 2 3 3 6 6 1 1 21 21 4 4 5 5 6 6 11 11 6 6 9 9 8 8 15 15 8 8 8 12 12 12 1 1 17 17 1 1 16 16 8 8 22 22 9 9 23 23 7 7 12 12 10 10 28 28 10 10 29 29 16 16 30 30 17 17 31 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 21 8 21 8 21 16 17 16 17 16 17 9 11 9 11 12 14 12 14 12 15 12 15 14 22 14 22 13 23 13 23 25 26 27 25 26 27 18 28 18 28 19 29 19 29 13 24 13 24 7 14 7 14 11 24 11 24 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 -166.5393 -7.8347 -35.3604 123.3442 80.341 -120.9544 -29.0279 148.5728 -165.1151 12.4856 76.7193 -105.68 174.3923 -7.5192 18.1151 -163.7964 179.5609 -0.8698 -0.3101 179.2592 176.9766 -2.482 -1.1521 179.3893 -176.7946 6.0979 1.2411 -175.8664 0.1726 -179.6123 179.6282 -0.1566 -179.7554 -60.4289 60.3538 0.8006 120.1271 -119.0902 178.8013 -0.015 1.3724 -177.4439 -178.7968 -0.4696 -1.3811 176.9461 -0.3244 -179.6312 176.7997 -2.5072 -179.692 0.7465 0.0969 -179.4645 179.769 -0.9102 -0.6704 178.6504 -0.3502 179.9851 178.4578 -1.2069 0.3678 -179.9615 -177.9412 1.7295 -0.574 -179.9704 179.0885 -0.3079 0.565 179.9614 -179.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 280.21509999999984 AuxInfo=1/0/N:15,20,18,19,16,17,14,11,12,9,13,10,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s8;s1;s8;s9;s7s12;s11s13;s9;s10;s10;s16;s17;s18s19;s6;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.444545 0.000000 1.440051 2.520474 0.000000 7.301015 8.583205 6.901472 0.000000 7.691404 8.783395 7.644623 2.161602 0.000000 1.745526 2.477357 2.590914 6.334797 6.331094 0.000000 6.860395 8.047392 6.668975 1.222721 1.222694 5.668514 0.000000 2.824552 3.827397 3.164088 4.957710 4.956133 1.403956 4.265985 0.000000 4.112052 4.905595 4.584510 4.732987 4.125177 2.452412 3.762316 1.433291 0.000000 1.719934 2.600000 2.592649 7.472140 7.914123 2.712123 7.087782 3.491387 4.635270 0.000000 3.194004 4.474394 2.932495 4.126478 4.719895 2.448084 3.754379 1.412591 2.460247 3.725736 0.000000 5.245944 6.187481 5.483624 3.574820 2.736755 3.711225 2.483617 2.432628 1.389058 5.635931 2.807088 0.000000 5.434770 6.590643 5.339192 2.305679 2.307060 4.203364 1.465720 2.800404 2.429094 5.754945 2.413704 1.408825 0.000000 4.573539 5.858724 4.218657 2.739511 3.573908 3.716038 2.483780 2.432434 2.827869 4.926685 1.388614 2.442612 1.403552 0.000000 4.625747 5.026347 5.413197 6.054161 5.060063 2.904808 4.975255 2.552070 1.494358 5.166011 3.837947 2.493139 3.794318 4.322081 0.000000 2.701580 2.935087 3.830991 8.586974 8.818469 3.515660 8.107148 4.459386 5.375344 1.400505 4.952700 6.460907 6.779534 6.121156 5.575565 0.000000 2.711274 3.872276 2.980069 6.824874 7.546437 3.498349 6.626715 3.788403 4.926874 1.399523 3.559344 5.635593 5.451994 4.505306 5.749465 2.425283 0.000000 4.001469 4.323445 4.978380 9.068509 9.328326 4.709425 8.644641 5.445473 6.241844 2.422768 5.821384 7.180944 7.434507 6.825753 6.458117 1.396846 2.799723 0.000000 4.008428 5.007967 4.357896 7.420305 8.135163 4.696522 7.273189 4.910671 5.859478 2.422329 4.692746 6.447574 6.246658 5.423037 6.608469 2.799189 1.397608 2.426402 0.000000 4.514543 5.187753 5.189154 8.535380 9.009468 5.196424 8.262429 5.633545 6.453084 2.794640 5.710101 7.171900 7.194350 6.521181 6.925349 2.420471 2.420822 1.399898 1.399209 0.000000 2.397274 2.555120 3.419962 6.987099 6.698268 1.032247 6.192342 2.072594 2.597503 3.355909 3.338662 3.975864 4.748017 4.497986 2.480643 3.824356 4.331552 5.040653 5.435665 5.730847 0.000000 2.806866 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0.19964 -0.25079 1.17436 0.81400 0.75246 0.57886 0.91529 0.75820 0.95207 0.13170 0.20402 0.15583 1.17414 0.81431 0.72127 0.73902 0.94066 0.92922 0.88492 0.27837 0.21371 0.15266 1.17437 0.81404 0.75538 0.54081 0.83731 0.91348 0.86847 0.14148 0.00926 0.20167 1.17437 0.81401 0.75727 0.52597 0.85131 0.91685 0.85206 0.17061 0.00701 0.11987 1.17439 0.81413 0.75801 0.51352 0.85687 0.90311 0.86088 0.18629 0.02118 0.10906 1.17438 0.81412 0.75800 0.51837 0.84543 0.90385 0.87225 0.12496 0.02843 0.17666 1.17442 0.81412 0.76130 0.52807 0.83029 0.93321 0.84454 0.10096 0.15391 0.07545 0.47813 0.14227 0.50634 0.19772 0.50707 0.20527 0.50678 0.20928 0.51031 0.23422 0.51036 0.25569 0.50943 0.25300 0.50832 0.20901 0.50985 0.23087 0.51573 0.23544 0.51534 0.23408 0.51569 0.23697 -5.6597 -4.1345 2.2006 7.3463 -156.5026 -123.3095 -112.6296 21.8439 2.4334 7.1310 -25.6887 7.5044 18.1843 21.8439 2.4334 7.1310 -161.7291 -76.6981 7.0084 7.8476 -50.0274 15.5661 15.3475 -13.9377 -15.0021 -5.0082 -7260.0372 -1377.7909 -1261.4684 130.2566 -283.7179 -75.7213 -133.9906 -262.5690 -161.5782 -1203.3956 -1311.0644 -446.5437 -91.4012 -73.4981 -51.0691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.21509999999984 AuxInfo=1/0/N:15,20,18,19,16,17,14,11,12,9,13,10,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s8;s1;s8;s9;s7s12;s11s13;s9;s10;s10;s16;s17;s18s19;s6;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624125 0.000000 1.623073 2.850093 0.000000 7.485754 8.890360 7.178095 0.000000 7.881613 9.018462 7.922622 2.283703 0.000000 1.842911 2.657227 2.867404 6.404826 6.381000 0.000000 6.999720 8.271330 6.905458 1.294967 1.295545 5.678811 0.000000 2.920798 4.014605 3.413993 5.025262 5.019487 1.401252 4.279422 0.000000 4.203027 5.014367 4.783651 4.820890 4.179598 2.428219 3.783775 1.439947 0.000000 1.890668 2.878199 2.847020 7.694658 8.289988 2.926700 7.344048 3.709677 4.972856 0.000000 3.307342 4.746218 3.238604 4.178628 4.799276 2.474535 3.769237 1.424295 2.483844 3.789780 0.000000 5.362576 6.337474 5.696978 3.650750 2.774994 3.704646 2.488666 2.443333 1.404654 5.973951 2.825805 0.000000 5.563188 6.805018 5.580188 2.373920 2.374759 4.208899 1.470304 2.809149 2.448033 6.000084 2.424897 1.413780 0.000000 4.708325 6.135284 4.500484 2.777528 3.651175 3.746151 2.489425 2.452909 2.860573 5.048445 1.401842 2.461879 1.411505 0.000000 4.671114 5.004197 5.551123 6.177609 5.136204 2.857169 5.031281 2.567294 1.516207 5.555196 3.873738 2.543659 3.844081 4.376751 0.000000 2.827226 3.174852 4.109913 8.584693 8.950750 3.535926 8.125857 4.456552 5.488773 1.404167 4.814849 6.564465 6.786334 6.023072 5.778622 0.000000 2.834319 4.086170 3.080719 7.350944 8.313630 3.844616 7.236647 4.241108 5.571598 1.402988 3.825467 6.327304 6.034451 4.883451 6.433359 2.484457 0.000000 4.141524 4.556561 5.237533 9.101716 9.586850 4.790614 8.747173 5.513912 6.489264 2.405461 5.688309 7.418082 7.521125 6.739779 6.846406 1.413631 2.847768 0.000000 4.146996 5.226750 4.484768 7.961400 9.001367 5.021044 7.936975 5.343580 6.559206 2.405221 4.888744 7.211592 6.857857 5.755508 7.402324 2.847634 1.414555 2.459186 0.000000 4.657967 5.414035 5.385150 8.808766 9.603440 5.405031 8.653627 5.886877 6.959645 2.767568 5.713380 7.704438 7.546534 6.615959 7.578177 2.452338 2.452176 1.415705 1.414382 0.000000 2.368824 2.520550 3.526190 7.104597 6.798455 1.026751 6.253751 2.118938 2.641310 3.592127 3.389557 4.034078 4.805442 4.563856 2.492865 3.927408 4.688895 5.240924 5.828255 6.052526 0.000000 2.884573 4.466155 2.480402 4.832268 5.765340 2.732106 4.646384 2.186298 3.472879 3.255220 1.092495 3.917166 3.414772 2.159934 4.750489 4.480776 3.053231 5.323361 4.206754 5.205366 3.726418 0.000000 6.337793 7.185789 6.736494 3.964555 2.419105 4.599458 2.678226 3.446980 2.176529 6.959390 3.919073 1.093836 2.163848 3.439358 2.768439 7.441373 7.366054 8.268144 8.201464 8.611586 4.762905 5.010272 0.000000 5.336447 6.859217 4.880018 2.438131 3.979326 4.649842 2.693103 3.452888 3.952965 5.517599 2.181362 3.443986 2.169006 1.092834 5.469163 6.583607 5.076976 7.174092 5.837943 6.839215 5.530972 2.509902 4.325896 0.000000 5.767218 6.082444 6.591587 6.231003 4.811778 3.944143 4.988609 3.481490 2.168286 6.599853 4.651736 2.639030 4.050267 4.883294 1.101579 6.776664 7.431202 7.771708 8.343352 8.489899 3.582556 5.618610 2.401841 5.950477 0.000000 4.523338 4.616548 5.341057 6.831304 5.862606 2.876362 5.723070 2.902689 2.187731 5.726603 4.243186 3.286489 4.503515 4.898257 1.109139 6.004752 6.692746 7.208722 7.785966 8.006112 2.250648 4.994497 3.543472 5.970875 1.776495 0.000000 4.548893 4.730210 5.696483 6.813867 5.847831 2.838838 5.708083 2.898385 2.184127 5.176642 4.244375 3.277262 4.492374 4.894193 1.107737 5.146194 6.172779 6.145120 7.019236 7.001113 2.389077 5.019156 3.532437 5.971501 1.781685 1.788985 0.000000 2.934942 2.753000 4.441031 9.059856 9.179427 3.445437 8.463601 4.562145 5.434003 2.180623 5.213674 6.638556 7.075755 6.466123 5.435441 1.094491 3.466889 2.196082 3.941585 3.454763 3.542065 5.021328 7.433649 7.156286 6.422382 5.560243 4.705732 0.000000 2.944050 4.375285 2.593855 6.907487 8.067648 3.984088 6.912215 4.190078 5.583803 2.177676 3.497212 6.227071 5.765297 4.480743 6.602980 3.465689 1.094555 3.941532 2.198796 3.455475 4.904134 2.526057 7.306332 4.524882 7.589619 6.800979 6.523026 4.353948 0.000000 5.000693 5.164544 6.218164 9.918136 10.255208 5.521152 9.500723 6.291847 7.128169 3.403488 6.600479 8.078101 8.292383 7.624600 7.310479 2.173591 3.942304 1.094585 3.450025 2.182511 5.829084 6.326047 8.847270 8.108564 8.177842 7.692862 6.487173 2.529553 5.035959 0.000000 5.008027 6.186431 5.069712 7.994677 9.267737 5.871700 8.143913 6.025297 7.239857 3.402735 5.346667 7.739286 7.202086 6.029403 8.213016 3.942109 2.173894 3.450370 1.094518 2.181573 6.743695 4.601483 8.735988 5.912944 9.119854 8.630727 7.902145 5.035982 2.532683 4.353400 0.000000 5.752992 6.470383 6.441950 9.437516 10.281870 6.450248 9.347287 6.865694 7.875676 3.862610 6.640113 8.539752 8.333221 7.430669 8.494143 3.441411 3.441394 2.176628 2.175460 1.095044 7.088280 6.151772 9.409418 7.579307 9.357737 8.983131 7.875111 4.359658 4.360970 2.508949 2.508104 0.000000 0.4965994 0.1656965 0.1470907 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= 223 223 223 224 224 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9488 LenP2D= 30025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.15D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1308.77154763031 -1308.65704149589 0.114506134415 -1309.27102587766 -0.613984381770 -1309.29532170417 -0.024295826505 -1309.48003463270 -0.184712928529 -1309.48792185030 -0.007887217604 -1309.49584988953 -0.007928039230 -1309.49915411714 -0.003304227610 -1309.49944633624 -0.000292219101 -1309.49946701859 -0.000020682348 -1309.49946873755 -0.000001718963 -1309.49926263197 0.000206105586 -1309.49926311346 -0.000000481491 -1309.49926290132 0.000000212141 -1309.49926329575 -0.000000394438 -1309.49926332254 -0.000000026783 -1309.49926332535 -0.000000002816 -1309.49926332625 -0.000000000896 -1309.49926332627 -0.000000000017 -1309.49926332629 -0.000000000025 -1309.49926333 20 1.306434702914e+03 -6.422681728157e+03 2.131780997438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.22669064e+00 -1.62663623e+00 8.65766478e-01 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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.052991600 -0.091715741 0.050893032 -0.136152798 0.072312414 0.102780063 0.063030726 0.089969568 -0.155091977 0.025920362 0.001064862 -0.093091528 0.055201859 -0.023432334 0.076426583 0.036251962 -0.002252156 0.035724568 -0.065249877 0.018192377 0.013081645 -0.003388415 -0.001365980 -0.001483820 -0.006143888 0.001672731 -0.001105432 -0.015172978 -0.060952538 -0.016370639 -0.004666081 0.003397093 -0.010098331 0.014323629 -0.002815797 -0.001870821 -0.010351447 0.002753275 0.003777768 0.010721507 -0.002790453 -0.009632533 -0.002531912 -0.001061435 0.009461495 -0.008118105 0.008645693 0.014712099 0.013170270 0.008744797 -0.009396639 -0.005182820 -0.003750264 0.003491850 0.003395113 -0.004158325 -0.005683152 -0.002264787 -0.011575859 -0.002748408 -0.007408264 -0.000650747 -0.009383979 0.001809427 -0.000770920 0.004152801 -0.001411819 0.000435498 -0.001534036 0.000175905 -0.000104467 0.002198115 0.002056771 -0.000182193 -0.001118690 -0.003494520 0.004582531 0.002364799 -0.005674594 -0.002220702 0.001132469 0.000617741 0.001270114 -0.000708028 -0.001130912 0.000425693 0.000040518 -0.002334687 -0.000827857 0.001888820 0.001650230 -0.000592188 -0.002170751 -0.000639198 -0.002246689 -0.000637859 0.155091977 0.034865402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1309.58236054548 -1309.58243593786 -0.000075392379 -1309.58243155982 0.000004378040 -1309.58243656258 -0.000005002765 -1309.58232676230 0.000109800280 -1309.58232479683 0.000001965473 -1309.58232710706 -0.000002310229 -1309.58232710337 0.000000003692 -1309.58232734010 -0.000000236726 -1309.58232735487 -0.000000014777 -1309.58232735609 -0.000000001215 -1309.58232735631 -0.000000000218 -1309.58232735636 -0.000000000055 -1309.58232735635 0.000000000014 -1309.58232736 14 1.304291870707e+03 -6.305165504740e+03 2.074761420654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.338950 -18.797630 -18.794517 -18.788620 -18.788605 -14.200625 -14.070810 -9.992113 -9.989140 -9.967640 -9.961287 -9.960787 -9.954040 -9.953624 -9.952750 -9.949804 -9.937585 -9.936651 -9.933971 -9.922953 -7.929198 -5.948918 -5.947986 -5.946074 -1.096861 -1.010966 -0.941062 -0.914905 -0.884417 -0.831419 -0.810964 -0.749818 -0.737495 -0.726872 -0.724548 -0.673142 -0.656429 -0.634637 -0.597168 -0.587429 -0.569119 -0.544942 -0.523914 -0.511978 -0.494668 -0.480508 -0.462925 -0.458360 -0.456143 -0.449365 -0.437331 -0.427543 -0.422582 -0.419903 -0.414743 -0.409084 -0.398862 -0.389027 -0.376958 -0.367530 -0.361119 -0.356828 -0.353143 -0.337074 -0.313045 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74105 1.22735 0.97812 1.00475 1.14306 0.58995 1.79571 1.79826 1.79617 0.20945 0.20887 0.20839 0.68132 0.71634 0.69808 0.41484 0.48976 0.31336 1.13288 0.85887 0.98185 1.01413 1.02539 1.19851 1.03608 0.39224 0.47505 0.40938 1.13287 0.85886 0.98281 1.01629 1.17069 1.13912 0.94908 0.46321 0.43752 0.34518 1.13276 0.85884 0.99001 0.92935 1.32142 1.05352 0.91257 0.43481 0.37615 0.21123 1.13276 0.85884 0.98984 0.92923 1.16777 1.06416 1.05580 0.35299 0.38236 0.28863 1.15934 0.83092 0.81368 0.88553 0.93740 1.17075 0.93103 0.20042 0.50805 0.30416 1.15966 0.83047 0.89344 0.64806 1.00101 0.96559 0.94306 0.17720 0.30890 0.05756 1.17442 0.81392 0.76812 0.36875 0.81426 0.78927 0.95444 -0.10492 0.17419 -0.14588 1.17435 0.81399 0.75258 0.38601 0.90219 0.80244 0.88661 -0.12240 0.20827 -0.16690 1.17448 0.81390 0.75510 0.55311 0.86582 0.77501 0.92389 0.19168 -0.01476 -0.04727 1.17430 0.81407 0.74917 0.53103 0.92723 0.80143 0.91026 0.10456 0.23575 0.05149 1.17437 0.81397 0.75325 0.58143 0.93067 0.75811 0.93108 0.17611 0.21695 0.21234 1.17434 0.81403 0.76470 0.34500 0.78374 0.85931 0.94702 -0.06996 0.21227 -0.23888 1.17438 0.81402 0.75454 0.57706 0.91161 0.74923 0.95392 0.11484 0.21130 0.14501 1.17418 0.81433 0.72027 0.74609 0.93794 0.92300 0.87609 0.27518 0.20734 0.15447 1.17439 0.81408 0.75717 0.54173 0.79373 0.89071 0.92773 0.15254 0.01054 0.18884 1.17439 0.81406 0.75730 0.54236 0.80460 0.91413 0.89456 0.20992 0.06623 0.07337 1.17443 0.81415 0.75927 0.52457 0.80454 0.89203 0.90320 0.21292 0.06201 0.05283 1.17443 0.81414 0.75889 0.52889 0.79372 0.88299 0.92394 0.16543 0.00943 0.15490 1.17445 0.81416 0.76087 0.53020 0.78469 0.92033 0.88945 0.17105 0.15063 0.01540 0.48156 0.14588 0.51125 0.24301 0.50711 0.20248 0.50666 0.20626 0.50962 0.23711 0.50666 0.26085 0.50600 0.25565 0.50742 0.20829 0.50657 0.20650 0.51308 0.23911 0.51296 0.23790 0.51352 0.24160 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 25 26 27 28 29 30 31 32 S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.985162 -0.524362 -0.495626 -0.220654 -0.222379 -0.741262 0.015046 0.393426 0.362860 0.009055 -0.299298 -0.548273 0.408439 -0.405903 -0.828876 -0.251426 -0.250919 -0.199965 -0.206767 -0.211210 0.372557 0.245748 0.290405 0.287077 0.253266 0.232491 0.238343 0.284286 0.286927 0.247814 0.249144 0.244872 0.00000 -2.43336196e+00 -1.63359320e+00 6.19684833e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1850 -4.1522 1.5751 7.6142 -163.2294 -123.7556 -109.0272 24.1852 5.1615 8.5951 -31.2253 8.2485 22.9768 24.1852 5.1615 8.5951 -182.3955 -69.5572 -15.9075 0.0302 -55.7305 -4.5331 5.8943 -15.2587 -13.5372 -7.4173 -8073.0371 -1401.1809 -1438.0777 83.9528 -439.2769 -106.2348 -229.6048 -369.3875 -224.2444 -1247.9460 -1396.3946 -478.7517 -119.2498 -107.3831 -28.1666 0 -1309.5823274 5.101E-9 3.084E-5 -23.2152454,6.1325432,17.0827022,17.9811352,3.8374167,6.3902555 C01 [X(C13H12N2O4S1)] -2.433362 -1.6335932 0.6196848 @ 0.000055245 -0.000096796 -0.000159149 -0.000094173 0.000058870 0.000068591 -0.000010966 0.000004840 0.000023466 0.000025190 -0.000003762 -0.000037921 0.000035806 -0.000001590 0.000033331 -0.000064876 -0.000030074 0.000024993 -0.000046072 0.000001328 0.000016497 0.000083026 0.000009103 -0.000025409 -0.000046238 -0.000003501 -0.000002408 0.000020308 0.000068826 0.000050420 -0.000011897 0.000005671 0.000008756 0.000025927 0.000002826 0.000014413 -0.000038612 0.000010578 0.000007134 0.000019697 -0.000001618 0.000001015 0.000001913 -0.000007044 0.000004211 0.000007541 -0.000008126 -0.000019124 -0.000005247 -0.000012943 -0.000004276 -0.000001077 0.000001624 -0.000009577 0.000006246 0.000004419 -0.000000384 0.000004214 0.000006340 -0.000003014 0.000027474 -0.000000541 0.000019265 -0.000001644 -0.000003784 0.000003740 -0.000001651 -0.000003187 -0.000001276 0.000001836 0.000001274 0.000005714 -0.000006708 -0.000008496 0.000001367 0.000005430 -0.000004159 0.000002461 -0.000000886 0.000003824 -0.000002742 -0.000000113 -0.000002259 -0.000004080 0.000004353 0.000001915 -0.000000078 0.000000952 0.000000392 -0.000008284 0.000001982 0.000002832 -0.000002340 0.000003018 0.000003219 -0.000005311 280.21509999999984 AuxInfo=1/0/N:15,20,18,19,16,17,14,11,12,9,13,10,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s8;s1;s8;s9;s7s12;s11s13;s9;s10;s10;s16;s17;s18s19;s6;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000248757 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H12N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.21509999999984 0 1 AuxInfo=1/0/N:15,20,18,19,16,17,14,11,12,9,13,10,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s8;s1;s8;s9;s7s12;s11s13;s9;s10;s10;s16;s17;s18s19;s6;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2225.inp" -scrdir="/scratch/" chk=000248757-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 000248757 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000189 0.000057 0.096104 0.030518 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.122941e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1616.5298982074 232 540 232 76 76 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 32 32 32 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 0 0 0 0 0 0 0 0 280.21509999999984 AuxInfo=1/0/N:15,20,18,19,16,17,14,11,12,9,13,10,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s8;s1;s8;s9;s7s12;s11s13;s9;s10;s10;s16;s17;s18s19;s6;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624125 0.000000 1.623072 2.850093 0.000000 7.485754 8.890360 7.178095 0.000000 7.881613 9.018461 7.922622 2.283704 0.000000 1.842911 2.657226 2.867404 6.404826 6.381000 0.000000 6.999720 8.271330 6.905458 1.294967 1.295545 5.678811 0.000000 2.920798 4.014605 3.413993 5.025261 5.019487 1.401253 4.279421 0.000000 4.203028 5.014368 4.783652 4.820890 4.179598 2.428220 3.783774 1.439948 0.000000 1.890668 2.878198 2.847020 7.694658 8.289988 2.926700 7.344048 3.709677 4.972857 0.000000 3.307342 4.746218 3.238604 4.178628 4.799276 2.474535 3.769236 1.424294 2.483844 3.789779 0.000000 5.362576 6.337474 5.696978 3.650750 2.774993 3.704647 2.488665 2.443333 1.404654 5.973952 2.825805 0.000000 5.563188 6.805018 5.580188 2.373921 2.374759 4.208900 1.470304 2.809149 2.448032 6.000084 2.424897 1.413779 0.000000 4.708325 6.135284 4.500484 2.777527 3.651175 3.746152 2.489425 2.452909 2.860573 5.048445 1.401842 2.461879 1.411505 0.000000 4.671114 5.004196 5.551122 6.177609 5.136203 2.857168 5.031280 2.567294 1.516206 5.555195 3.873738 2.543659 3.844081 4.376751 0.000000 2.827226 3.174851 4.109913 8.584693 8.950749 3.535925 8.125856 4.456551 5.488773 1.404167 4.814848 6.564465 6.786333 6.023071 5.778621 0.000000 2.834319 4.086169 3.080719 7.350944 8.313630 3.844615 7.236646 4.241107 5.571598 1.402988 3.825466 6.327304 6.034451 4.883451 6.433358 2.484457 0.000000 4.141523 4.556560 5.237533 9.101716 9.586850 4.790613 8.747173 5.513911 6.489264 2.405461 5.688309 7.418082 7.521125 6.739778 6.846404 1.413631 2.847768 0.000000 4.146996 5.226750 4.484769 7.961400 9.001367 5.021044 7.936975 5.343580 6.559207 2.405221 4.888744 7.211592 6.857858 5.755508 7.402323 2.847635 1.414555 2.459186 0.000000 4.657967 5.414034 5.385150 8.808766 9.603439 5.405031 8.653627 5.886877 6.959645 2.767568 5.713379 7.704438 7.546534 6.615959 7.578177 2.452338 2.452176 1.415705 1.414382 0.000000 2.368824 2.520550 3.526190 7.104598 6.798454 1.026751 6.253751 2.118939 2.641311 3.592127 3.389557 4.034078 4.805442 4.563856 2.492865 3.927408 4.688895 5.240923 5.828255 6.052525 0.000000 2.884573 4.466155 2.480402 4.832267 5.765339 2.732106 4.646384 2.186298 3.472880 3.255220 1.092496 3.917167 3.414773 2.159934 4.750489 4.480777 3.053231 5.323361 4.206754 5.205366 3.726419 0.000000 6.337793 7.185789 6.736494 3.964556 2.419105 4.599458 2.678226 3.446980 2.176528 6.959390 3.919073 1.093836 2.163848 3.439358 2.768439 7.441372 7.366054 8.268143 8.201464 8.611586 4.762904 5.010272 0.000000 5.336446 6.859216 4.880018 2.438131 3.979326 4.649841 2.693103 3.452887 3.952965 5.517599 2.181361 3.443986 2.169006 1.092833 5.469162 6.583607 5.076976 7.174091 5.837942 6.839215 5.530972 2.509901 4.325896 0.000000 5.767219 6.082444 6.591587 6.231003 4.811777 3.944144 4.988609 3.481490 2.168285 6.599854 4.651737 2.639030 4.050267 4.883294 1.101580 6.776664 7.431202 7.771708 8.343352 8.489899 3.582556 5.618610 2.401840 5.950477 0.000000 4.523338 4.616548 5.341057 6.831304 5.862605 2.876362 5.723069 2.902689 2.187731 5.726602 4.243186 3.286488 4.503514 4.898257 1.109139 6.004752 6.692746 7.208721 7.785966 8.006112 2.250648 4.994497 3.543472 5.970874 1.776495 0.000000 4.548894 4.730210 5.696483 6.813867 5.847831 2.838839 5.708083 2.898386 2.184128 5.176642 4.244375 3.277262 4.492374 4.894194 1.107736 5.146194 6.172779 6.145120 7.019237 7.001113 2.389077 5.019157 3.532437 5.971501 1.781685 1.788985 0.000000 2.934942 2.753000 4.441031 9.059856 9.179427 3.445437 8.463601 4.562146 5.434004 2.180624 5.213674 6.638556 7.075755 6.466123 5.435440 1.094491 3.466889 2.196081 3.941585 3.454763 3.542065 5.021328 7.433649 7.156286 6.422383 5.560243 4.705733 0.000000 2.944049 4.375285 2.593855 6.907487 8.067648 3.984088 6.912215 4.190078 5.583804 2.177676 3.497212 6.227071 5.765297 4.480743 6.602980 3.465689 1.094556 3.941533 2.198797 3.455476 4.904135 2.526057 7.306332 4.524881 7.589619 6.800979 6.523027 4.353949 0.000000 5.000694 5.164544 6.218164 9.918136 10.255207 5.521151 9.500722 6.291847 7.128169 3.403489 6.600479 8.078101 8.292383 7.624600 7.310479 2.173591 3.942304 1.094585 3.450025 2.182511 5.829084 6.326048 8.847269 8.108563 8.177842 7.692862 6.487173 2.529553 5.035959 0.000000 5.008026 6.186430 5.069712 7.994677 9.267738 5.871700 8.143913 6.025297 7.239858 3.402735 5.346668 7.739286 7.202086 6.029403 8.213016 3.942109 2.173894 3.450370 1.094518 2.181573 6.743695 4.601483 8.735989 5.912944 9.119855 8.630727 7.902146 5.035982 2.532683 4.353400 0.000000 5.752992 6.470383 6.441951 9.437515 10.281870 6.450248 9.347287 6.865694 7.875677 3.862610 6.640113 8.539752 8.333222 7.430669 8.494143 3.441411 3.441394 2.176629 2.175460 1.095045 7.088280 6.151773 9.409419 7.579307 9.357738 8.983131 7.875112 4.359658 4.360971 2.508950 2.508104 0.000000 C13H12N2O4S 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 0 0 0 0 0 0 0 0 280.21509999999984 AuxInfo=1/0/N:15,20,18,19,16,17,14,11,12,9,13,10,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s8;s1;s8;s9;s7s12;s11s13;s9;s10;s10;s16;s17;s18s19;s6;s11;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4965995 0.1656965 0.1470907 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= 11026 NPrTT= 56400 LenC2= 9488 LenP2D= 30025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.15D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 224 224 224 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1308.78058474905 -1308.97461477893 -0.194030029885 -1308.44356384094 0.531050937994 -1308.56927700939 -0.125713168447 -1309.50578072851 -0.936503719127 -1309.39243352240 0.113347206108 -1309.53464688714 -0.142213364737 -1309.57814106823 -0.043494181089 -1309.57740236653 0.000738701703 -1309.57235700818 0.005045358346 -1309.57245220055 -0.000095192371 -1309.54799927475 0.024452925798 -1309.56304883172 -0.015049556969 -1309.58081968406 -0.017770852340 -1309.58199815439 -0.001178470325 -1309.58226426697 -0.000266112586 -1309.58228721897 -0.000022951997 -1309.58229114134 -0.000003922371 -1309.58229194820 -0.000000806858 -1309.58229199421 -0.000000046005 -1309.58229200218 -0.000000007979 -1309.58229200308 -0.000000000894 -1309.58229200315 -0.000000000072 -1309.58229200322 -0.000000000066 -1309.58229200316 0.000000000054 -1309.58229200 25 1.304292064911e+03 -6.305165746391e+03 2.074761491270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604103. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.20D-14 1.01D-09 XBig12= 8.40D+02 2.32D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.20D-14 1.01D-09 XBig12= 3.99D+02 4.55D+00. 96 vectors produced by pass 2 Test12= 1.20D-14 1.01D-09 XBig12= 1.25D+00 1.31D-01. 96 vectors produced by pass 3 Test12= 1.20D-14 1.01D-09 XBig12= 1.62D-03 4.20D-03. 83 vectors produced by pass 4 Test12= 1.20D-14 1.01D-09 XBig12= 4.78D-07 5.22D-05. 19 vectors produced by pass 5 Test12= 1.20D-14 1.01D-09 XBig12= 6.00D-11 7.65D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.01D-09 XBig12= 1.18D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 489 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.942 16.038 202.077 7.190 22.058 151.092 514.885 84.402 473.473 6.671 112.059 365.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2518S 2018-01-27T00:56:39.000+01:00 -88.33894 -18.79762 -18.79451 -18.78862 -18.78861 -14.20063 -14.07083 -9.99211 -9.98913 -9.96764 -9.96128 -9.96078 -9.95404 -9.95362 -9.95275 -9.94980 -9.93759 -9.93665 -9.93397 -9.92295 -7.92919 -5.94891 -5.94798 -5.94607 -1.09686 -1.01096 -0.94106 -0.91490 -0.88442 -0.83141 -0.81096 -0.74982 -0.73750 -0.72687 -0.72455 -0.67314 -0.65643 -0.63464 -0.59717 -0.58743 -0.56912 -0.54494 -0.52391 -0.51198 -0.49467 -0.48051 -0.46292 -0.45836 -0.45614 -0.44936 -0.43733 -0.42754 -0.42258 -0.41990 -0.41474 -0.40909 -0.39886 -0.38903 -0.37696 -0.36753 -0.36112 -0.35683 -0.35314 -0.33708 -0.31305 -0.28965 -0.28238 -0.27630 -0.27253 -0.27038 -0.26807 -0.25963 -0.25019 -0.24742 -0.22802 -0.22040 -0.12831 -0.11686 -0.10496 -0.08487 -0.06249 -0.04916 -0.04495 -0.02102 -0.01096 0.03853 0.05455 0.06133 0.07571 0.08021 0.09692 0.09844 0.09981 0.10905 0.11224 0.11953 0.12915 0.13469 0.14625 0.15276 0.15874 0.16440 0.17762 0.18328 0.18882 0.19512 0.21314 0.21552 0.22186 0.23248 0.24055 0.25033 0.26118 0.26456 0.27154 0.28162 0.29193 0.29411 0.30166 0.31247 0.31824 0.32746 0.32940 0.33331 0.33645 0.34195 0.34583 0.35444 0.35744 0.36331 0.36798 0.36901 0.37644 0.38241 0.38447 0.39068 0.40447 0.41717 0.42309 0.43187 0.43492 0.45133 0.45961 0.48148 0.48933 0.50116 0.52844 0.53399 0.54026 0.54290 0.55289 0.55855 0.56076 0.57152 0.58134 0.59148 0.59948 0.61078 0.62137 0.62289 0.63838 0.65181 0.67267 0.67524 0.68342 0.69581 0.70609 0.73781 0.74068 0.74260 0.75058 0.78657 0.81269 0.82558 0.84015 0.85418 0.87615 0.88101 0.89997 0.90986 0.92220 0.93564 0.94952 0.96134 0.97915 1.00328 1.01618 1.04046 1.05549 1.07052 1.08588 1.09260 1.10472 1.12055 1.16756 1.19784 1.24777 1.27082 1.29113 1.31434 1.34999 1.40840 1.42721 1.44257 1.45326 1.53883 1.55875 1.75689 5.03018 5.06695 5.12253 7.36025 22.23487 22.25129 22.48643 22.50911 22.52308 22.56208 22.58925 22.60647 22.62571 22.62778 22.70007 22.72640 22.76292 31.35411 31.47936 41.41378 41.41799 41.45900 41.56717 191.60267 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 25 26 27 28 29 30 31 32 S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.985358 -0.524369 -0.495662 -0.220657 -0.222371 -0.741382 0.015067 0.393534 0.362816 0.009141 -0.299167 -0.548265 0.408326 -0.405975 -0.828877 -0.251460 -0.250979 -0.199900 -0.206776 -0.211245 0.372586 0.245692 0.290410 0.287099 0.253264 0.232484 0.238345 0.284242 0.286917 0.247774 0.249144 0.244885 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 17 18 19 20 S O O O O N N C C C C C C C C C C C C C 0.985358 -0.524369 -0.495662 -0.220657 -0.222371 -0.368796 0.015067 0.393534 0.362816 0.009141 -0.053475 -0.257855 0.408326 -0.118876 -0.104783 0.032782 0.035937 0.047874 0.042368 0.033640 0.00000 -2.45843536e+00 1.83229853e-01 -1.70200037e+00 2.70942298e+02 1.60375250e+01 2.02076811e+02 7.19017215e+00 2.20575167e+01 1.51091708e+02 -9.4633 -6.0565 -4.1633 0.0015 0.0016 0.0018 5.0886 17.3396 43.7030 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.8720 17.3105 43.6935 62.0009 70.5080 94.0573 126.8990 146.7713 176.2250 183.5504 195.5837 202.5685 221.3869 222.7523 247.4180 319.9339 333.3445 347.4511 368.0199 404.2408 416.4171 419.2396 441.4203 446.1196 495.4226 512.4733 533.1046 539.5285 600.9879 636.0187 651.9924 682.7622 687.9923 706.0675 738.3699 742.6336 762.0050 799.2847 806.7236 825.9831 847.3074 912.1351 924.7420 934.8690 950.2122 974.2514 976.3320 984.6891 991.8605 1007.2350 1008.4293 1045.3060 1048.2057 1080.6153 1088.9644 1127.4072 1176.3612 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