Gaussian 09 GINC-KIMIK2029 CBGUSER 000224677 EM64L-G09RevD.01 2-Dec-2017 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 268.20439999999985 0 1 AuxInfo=1/0/N:18,17,12,13,10,11,16,9,8,15,14,19,7,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33SOO1O1O1NNC3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;s6;;s8;s8;s9s10;s9s11;s2s3s9;s4s6;s1s15;s2;s17;s1s5s7;s10;s11;s12;s13;s6;s16;s16;s17;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4654.inp" -scrdir="/scratch/" chk=000224677.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 000224677 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 15 16 16 17 17 17 18 18 18 16 19 14 17 14 15 19 8 15 24 19 32 33 10 11 12 13 14 12 20 13 21 22 23 16 25 26 18 27 28 29 30 31 1.8003 1.8067 1.3793 1.4702 1.2129 1.2124 1.2137 1.4256 1.409 1.0386 1.3715 1.0125 1.0084 1.415 1.4074 1.4055 1.4062 1.4745 1.3901 1.0885 1.3914 1.0962 1.0945 1.0954 1.5162 1.112 1.1159 1.5136 1.1037 1.1036 1.0964 1.0986 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 14 8 8 15 19 19 32 6 6 10 12 12 13 8 8 12 8 8 13 9 9 10 9 9 11 2 2 3 4 4 6 1 1 1 15 15 25 2 2 2 18 18 27 17 17 17 29 29 30 1 1 5 1 2 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 17 15 24 24 32 33 33 10 11 11 13 14 14 12 20 20 13 21 21 10 22 22 11 23 23 3 9 9 6 16 16 15 25 26 25 26 26 18 27 28 27 28 28 29 30 31 30 31 31 5 7 7 101.0661 116.4077 125.8642 115.8499 118.2073 120.0138 123.5909 116.3888 116.9033 122.6961 120.3997 119.909 121.6498 118.4412 119.5183 120.6548 119.8269 119.4506 120.4838 120.0656 120.2788 119.3519 120.3693 120.4435 119.3505 120.206 120.6639 110.906 128.4301 123.8957 122.3164 113.7782 108.4349 112.0578 107.8112 113.0455 109.4582 105.8708 103.8421 107.6608 107.6195 113.6794 113.6923 109.8316 111.1799 111.3851 111.3666 108.0116 107.9965 106.7029 122.1222 112.912 124.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 16 16 17 17 14 14 14 15 15 24 24 8 8 24 24 32 32 33 33 6 6 11 11 6 6 10 10 13 13 14 14 12 12 14 14 12 12 13 13 8 8 20 20 8 8 21 21 4 4 4 6 6 6 2 2 2 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 6 6 6 6 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 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 19 19 14 14 17 17 17 8 8 8 8 15 15 15 15 19 19 19 19 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 15 25 26 5 7 3 9 18 27 28 10 11 10 11 4 16 4 16 1 5 1 5 12 20 12 20 13 21 13 21 10 22 10 22 11 23 11 23 2 3 2 3 9 22 9 22 9 23 9 23 1 25 26 1 25 26 29 30 31 29 30 31 29 30 31 -90.0112 35.4598 151.5703 6.9703 -173.3076 -0.0778 179.9313 -179.573 -58.7398 59.5986 178.3726 -1.9745 1.6713 -178.6758 1.62 -179.4952 178.2512 -2.864 -178.5511 1.1618 0.4789 -179.8083 179.5309 -0.4428 -0.1304 179.8959 -179.5513 0.521 0.0898 -179.8379 -0.0154 179.9983 179.9837 -0.0026 -0.0257 179.9697 179.9752 -0.0294 0.1764 -179.8136 -179.8245 0.1855 0.0925 -179.9213 -179.9335 0.0526 -0.0118 179.9929 179.9163 -0.0791 -98.1653 136.9456 19.204 82.93 -41.9591 -159.7007 179.9462 -59.5324 59.4566 63.2515 -176.2272 -57.2382 -63.4022 57.1192 176.1082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 198 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 8684 LenP2D= 27321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.34D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.00587 0.00694 0.00759 0.01097 0.01300 0.01318 0.01443 0.01540 0.01718 0.01757 0.01799 0.01961 0.01966 0.02042 0.02050 0.02056 0.02089 0.02109 0.02131 0.02138 0.03211 0.04780 0.05404 0.05595 0.05682 0.05820 0.06304 0.06446 0.07599 0.11134 0.11689 0.13495 0.14996 0.15574 0.15806 0.15980 0.15994 0.16000 0.16000 0.16004 0.16010 0.16011 0.16158 0.20179 0.20579 0.21894 0.22114 0.22214 0.22974 0.23378 0.24131 0.24688 0.24969 0.25000 0.25009 0.25070 0.25562 0.26598 0.27472 0.29805 0.31313 0.31978 0.32388 0.33278 0.33296 0.33679 0.33810 0.33836 0.34106 0.34202 0.34306 0.34904 0.34978 0.36013 0.37021 0.40620 0.40998 0.41580 0.43073 0.44031 0.44328 0.45527 0.45670 0.46218 0.47359 0.49245 0.49923 0.51937 0.66076 0.83025 0.97555 0.98457 RFO step: Lambda=-5.06427984D-07. 1 2 3 0.00206266 0.00000376 0.00000000 0.00000120 0.00000031 0.00000031 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 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 3.59361 3.52663 2.65123 2.81947 2.37772 2.39375 2.39125 2.67624 2.62591 1.95896 2.59016 1.92773 1.92567 2.69286 2.69059 2.68435 2.68167 2.80793 2.65183 2.07249 2.65664 2.06177 2.06579 2.06939 2.90006 2.08397 2.07693 2.88259 2.08862 2.08866 2.08889 2.08550 2.08552 1.71622 2.01666 2.24058 2.03771 2.00292 2.06690 2.13108 2.08518 2.04136 2.15346 2.08836 2.07939 2.13636 2.06744 2.10246 2.08551 2.09521 2.08212 2.08433 2.11674 2.09728 2.08123 2.10468 2.11675 2.06588 2.10055 2.13540 1.95843 2.18936 2.19240 2.11345 1.97713 1.98968 1.85696 1.82258 1.96155 1.89743 1.93077 1.86416 1.89232 1.89194 1.96440 1.96481 1.88388 1.91579 1.93646 1.93609 1.89083 1.89066 1.89279 2.15104 1.96862 2.16351 -1.51011 0.66186 2.70483 0.18306 -2.96524 -0.00100 3.13863 -3.13324 -1.01221 1.02864 3.11727 -0.02673 0.04728 -3.09672 0.02991 -3.13353 3.10109 -0.06234 -3.08491 0.04992 0.06364 -3.08471 3.13919 -0.00193 -0.00009 -3.14122 -3.14010 0.00158 -0.00097 3.14071 -0.00039 3.14075 -3.14102 0.00012 -0.00069 -3.14143 3.13998 -0.00076 0.00680 -3.13682 -3.13384 0.00572 0.00078 -3.14036 -3.14129 0.00076 0.00137 -3.14110 -3.14031 0.00041 -1.81424 2.35413 0.21078 1.34808 -0.76673 -2.91008 -3.14150 -1.05223 1.05286 1.06693 -3.12698 -1.02189 -1.06698 1.02229 3.12738 0.00009 -0.00010 0.00004 0.00005 -0.00004 -0.00005 0.00005 -0.00006 -0.00003 0.00007 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00005 0.00006 -0.00009 0.00003 0.00006 -0.00001 -0.00001 0.00002 0.00004 -0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00001 -0.00008 0.00002 0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00009 0.00003 0.00007 0.00003 0.00000 -0.00004 0.00005 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00009 -0.00002 0.00011 0.00004 0.00000 0.00005 0.00001 -0.00001 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 -0.00004 0.00005 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 0.00008 -0.00005 -0.00006 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00007 0.00021 -0.00005 -0.00004 -0.00001 -0.00001 -0.00005 -0.00003 -0.00013 0.00012 -0.00012 -0.00002 -0.00005 -0.00003 -0.00004 -0.00002 -0.00002 -0.00016 -0.00004 -0.00003 -0.00006 0.00003 0.00000 0.00000 -0.00018 -0.00001 0.00003 -0.00005 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 0.00032 0.00006 -0.00025 0.00021 0.00006 0.00005 -0.00007 0.00002 0.00012 -0.00014 0.00003 0.00002 -0.00008 0.00006 -0.00004 -0.00001 0.00005 0.00002 -0.00006 0.00004 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00005 -0.00009 0.00004 0.00006 -0.00008 -0.00008 0.00021 -0.00003 0.00017 -0.00013 0.00003 -0.00015 0.00010 -0.00005 -0.00007 -0.00004 0.00005 0.00008 0.00002 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00021 0.00018 0.00003 0.00189 0.00203 0.00216 -0.00262 -0.00246 -0.00051 0.00053 -0.00017 -0.00018 -0.00021 0.00001 -0.00003 -0.00028 -0.00033 -0.00085 0.00209 -0.00055 0.00239 -0.00021 -0.00005 -0.00048 -0.00032 -0.00005 -0.00003 -0.00001 0.00001 0.00006 0.00015 0.00002 0.00010 0.00006 0.00005 0.00005 0.00004 -0.00005 0.00001 -0.00004 0.00002 -0.00061 0.00046 -0.00062 0.00046 -0.00003 -0.00002 -0.00005 -0.00004 0.00001 -0.00005 -0.00007 -0.00014 0.00236 0.00213 0.00208 -0.00043 -0.00066 -0.00070 -0.00005 -0.00007 -0.00002 0.00004 0.00002 0.00008 -0.00008 -0.00010 -0.00005 0.00028 -0.00063 0.00009 0.00014 -0.00002 0.00000 0.00010 -0.00009 0.00008 -0.00003 0.00018 0.00001 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00024 0.00000 0.00002 0.00004 -0.00002 0.00001 0.00000 0.00018 0.00004 -0.00003 0.00017 -0.00002 0.00000 0.00001 0.00003 0.00003 -0.00031 0.00004 0.00006 -0.00022 0.00016 -0.00013 0.00008 0.00004 -0.00008 0.00007 0.00001 0.00001 0.00011 -0.00012 0.00003 0.00003 -0.00006 -0.00004 0.00007 -0.00002 -0.00003 0.00005 -0.00003 0.00003 0.00004 -0.00006 0.00003 0.00005 -0.00008 0.00011 0.00000 -0.00009 0.00021 -0.00008 -0.00009 -0.00014 0.00008 0.00001 0.00023 0.00011 0.00008 -0.00009 -0.00017 -0.00014 0.00011 -0.00004 -0.00002 -0.00001 0.00000 -0.00003 0.00035 -0.00024 -0.00011 -0.00162 -0.00172 -0.00178 0.00339 0.00260 -0.00079 0.00082 0.00055 0.00063 0.00057 0.00074 0.00066 0.00070 0.00062 -0.00081 0.00026 -0.00078 0.00029 0.00123 0.00044 0.00209 0.00130 -0.00006 0.00000 0.00002 0.00008 0.00003 -0.00001 -0.00006 -0.00010 -0.00011 -0.00014 -0.00013 -0.00016 0.00007 -0.00008 0.00009 -0.00006 -0.00059 0.00108 -0.00062 0.00106 0.00006 0.00009 0.00001 0.00003 0.00001 0.00017 0.00005 0.00021 0.00012 0.00017 0.00019 -0.00089 -0.00084 -0.00082 0.00011 0.00014 0.00006 -0.00012 -0.00009 -0.00017 0.00025 0.00029 0.00020 0.00035 -0.00042 0.00004 0.00010 -0.00004 -0.00001 0.00005 -0.00012 -0.00005 0.00009 0.00006 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 -0.00003 0.00008 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00012 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00010 -0.00020 -0.00001 0.00022 -0.00008 0.00001 0.00007 0.00004 -0.00008 0.00004 0.00003 0.00003 -0.00006 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00006 0.00009 -0.00002 0.00003 -0.00008 0.00011 0.00019 0.00009 -0.00021 -0.00011 -0.00007 0.00012 0.00018 0.00004 0.00004 -0.00004 -0.00009 -0.00011 0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00014 -0.00006 -0.00008 0.00026 0.00031 0.00039 0.00077 0.00014 -0.00130 0.00135 0.00038 0.00046 0.00036 0.00076 0.00063 0.00041 0.00029 -0.00165 0.00234 -0.00133 0.00267 0.00102 0.00039 0.00161 0.00097 -0.00011 -0.00003 0.00001 0.00009 0.00009 0.00014 -0.00004 0.00001 -0.00005 -0.00009 -0.00008 -0.00012 0.00002 -0.00007 0.00005 -0.00004 -0.00121 0.00154 -0.00123 0.00152 0.00004 0.00007 -0.00004 -0.00001 0.00002 0.00012 -0.00002 0.00007 0.00248 0.00230 0.00228 -0.00132 -0.00150 -0.00152 0.00006 0.00007 0.00004 -0.00008 -0.00007 -0.00010 0.00017 0.00018 0.00015 3.59396 3.52621 2.65126 2.81958 2.37769 2.39374 2.39130 2.67613 2.62587 1.95906 2.59022 1.92772 1.92566 2.69282 2.69056 2.68431 2.68164 2.80800 2.65180 2.07248 2.65662 2.06177 2.06580 2.06939 2.90007 2.08400 2.07693 2.88270 2.08860 2.08865 2.08888 2.08549 2.08550 1.71623 2.01676 2.24038 2.03770 2.00315 2.06682 2.13110 2.08525 2.04140 2.15338 2.08840 2.07941 2.13639 2.06738 2.10245 2.08553 2.09521 2.08209 2.08434 2.11675 2.09727 2.08126 2.10466 2.11675 2.06590 2.10054 2.13533 1.95851 2.18934 2.19244 2.11337 1.97724 1.98987 1.85705 1.82236 1.96144 1.89736 1.93089 1.86433 1.89236 1.89198 1.96436 1.96472 1.88377 1.91584 1.93644 1.93609 1.89082 1.89065 1.89277 2.15118 1.96856 2.16343 -1.50984 0.66217 2.70521 0.18383 -2.96510 -0.00231 3.13998 -3.13286 -1.01175 1.02900 3.11802 -0.02610 0.04769 -3.09643 0.02825 -3.13118 3.09976 -0.05967 -3.08389 0.05030 0.06525 -3.08374 3.13908 -0.00197 -0.00008 -3.14113 -3.14001 0.00172 -0.00101 3.14071 -0.00044 3.14066 -3.14110 0.00000 -0.00067 -3.14150 3.14003 -0.00080 0.00560 -3.13528 -3.13507 0.00724 0.00081 -3.14029 -3.14133 0.00076 0.00140 -3.14098 -3.14033 0.00048 -1.81176 2.35643 0.21305 1.34677 -0.76823 -2.91160 -3.14144 -1.05216 1.05290 1.06686 -3.12705 -1.02199 -1.06681 1.02247 3.12753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000033 0.007927 0.002064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.051829e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 15 16 16 17 17 17 18 18 18 16 19 14 17 14 15 19 8 15 24 19 32 33 10 11 12 13 14 12 20 13 21 22 23 16 25 26 18 27 28 29 30 31 1.9017 1.8662 1.403 1.492 1.2582 1.2667 1.2654 1.4162 1.3896 1.0366 1.3707 1.0201 1.019 1.425 1.4238 1.4205 1.4191 1.4859 1.4033 1.0967 1.4058 1.091 1.0932 1.0951 1.5346 1.1028 1.0991 1.5254 1.1053 1.1053 1.1054 1.1036 1.1036 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 16 14 8 8 15 19 19 32 6 6 10 12 12 13 8 8 12 8 8 13 9 9 10 9 9 11 2 2 3 4 4 6 1 1 1 15 15 25 2 2 2 18 18 27 17 17 17 29 29 30 1 1 5 1 2 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 17 15 24 24 32 33 33 10 11 11 13 14 14 12 20 20 13 21 21 10 22 22 11 23 23 3 9 9 6 16 16 15 25 26 25 26 26 18 27 28 27 28 28 29 30 31 30 31 31 5 7 7 98.3321 115.546 128.3755 116.7522 114.7591 118.4246 122.1022 119.472 116.9615 123.3839 119.6544 119.1402 122.4044 118.4554 120.4623 119.491 120.0467 119.2965 119.4234 121.2801 120.1654 119.2455 120.5891 121.2811 118.366 120.3529 122.3492 112.2096 125.441 125.6154 121.0916 113.2811 114.0002 106.3958 104.4261 112.3884 108.7148 110.6249 106.8083 108.4219 108.4002 112.5519 112.5752 107.9386 109.7665 110.9507 110.9297 108.3366 108.3269 108.4489 123.2455 112.7936 123.9597 -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 = 0.0|-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 = -0.0001|-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 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 19 19 19 16 16 17 17 14 14 14 15 15 24 24 8 8 24 24 32 32 33 33 6 6 11 11 6 6 10 10 13 13 14 14 12 12 14 14 12 12 13 13 8 8 20 20 8 8 21 21 4 4 4 6 6 6 2 2 2 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 6 6 6 6 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 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 16 16 16 19 19 14 14 17 17 17 8 8 8 8 15 15 15 15 19 19 19 19 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 18 18 15 25 26 5 7 3 9 18 27 28 10 11 10 11 4 16 4 16 1 5 1 5 12 20 12 20 13 21 13 21 10 22 10 22 11 23 11 23 2 3 2 3 9 22 9 22 9 23 9 23 1 25 26 1 25 26 29 30 31 29 30 31 29 30 -86.5228 37.9216 154.9752 10.4887 -169.8955 -0.0575 179.8301 -179.5215 -57.9951 58.9365 178.6061 -1.5317 2.7087 -177.4291 1.7135 -179.5378 177.6793 -3.572 -176.7526 2.86 3.6464 -176.7411 179.8624 -0.1109 -0.0052 -179.9784 -179.9144 0.0906 -0.0557 179.9492 -0.0225 179.9516 -179.9674 0.0067 -0.0398 -179.9906 179.9074 -0.0434 0.3897 -179.7268 -179.5556 0.3279 0.0445 -179.9292 -179.9825 0.0438 0.0786 -179.9715 -179.9264 0.0234 -103.9484 134.8816 12.0766 77.2395 -43.9305 -166.7355 -179.9946 -60.2884 60.3244 61.1308 -179.1629 -58.5501 -61.1334 58.5729 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 0 268.20439999999985 AuxInfo=1/0/N:18,17,12,13,10,11,16,9,8,15,14,19,7,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33SOO1O1O1NNC3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;s6;;s8;s8;s9s10;s9s11;s2s3s9;s4s6;s1s15;s2;s17;s1s5s7;s10;s11;s12;s13;s6;s16;s16;s17;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.338103 0.000000 9.444662 2.253886 0.000000 3.454957 7.560973 7.039526 0.000000 2.658821 8.225720 8.935314 4.582858 0.000000 3.328475 6.330466 6.510363 2.315270 2.921330 0.000000 2.659880 9.629612 10.263648 5.708915 2.293920 4.609864 0.000000 4.595560 4.955298 5.097084 2.924304 4.035623 1.425649 5.639616 0.000000 7.264725 2.351141 2.422478 5.221296 6.537395 4.220298 7.989393 2.795941 0.000000 5.450053 4.095724 4.841158 4.318700 4.220083 2.420786 5.889434 1.414977 2.424423 0.000000 5.336139 4.779044 4.301697 2.814240 5.298314 2.486176 6.709887 1.407426 2.428202 2.449183 0.000000 6.739815 2.705702 3.661172 5.281978 5.566172 3.699996 7.115764 2.423356 1.405480 1.390069 2.812068 0.000000 6.648574 3.650435 2.912178 4.151074 6.417127 3.742154 7.804108 2.417147 1.406184 2.807583 1.391419 2.433856 0.000000 8.702835 1.379284 1.212915 6.574570 7.947590 5.694670 9.338066 4.269964 1.474464 3.784801 3.761091 2.514802 2.475138 0.000000 2.695590 7.456163 7.302098 1.212429 3.399793 1.408957 4.735921 2.524137 5.204972 3.759847 3.011945 4.940053 4.400947 6.649621 0.000000 1.800311 8.771014 8.774692 2.394614 2.898230 2.450826 4.045684 3.823579 6.597487 4.845791 4.508546 6.150311 5.890025 8.062442 1.516167 0.000000 10.781860 1.470249 2.665841 8.932565 9.670654 7.792468 11.023654 6.406229 3.716048 5.563658 6.124786 4.174120 4.890356 2.422372 8.890867 10.227571 0.000000 11.349662 2.348885 4.129430 9.842781 9.928976 8.415075 11.274891 7.113219 4.678373 6.040097 7.095386 4.716140 5.999245 3.646731 9.637235 10.864253 1.513552 0.000000 1.806750 8.884672 9.420306 4.540749 1.213681 3.377599 1.371545 4.547339 7.093012 4.940731 5.643806 6.257583 6.822821 8.506727 3.480336 2.784622 10.323842 10.662369 0.000000 5.322898 4.726816 5.785184 4.842897 3.605065 2.636420 5.363493 2.181165 3.409879 1.088471 3.437683 2.149928 3.896053 4.662279 4.044682 4.836306 6.157104 6.395119 4.480591 0.000000 5.113197 5.759656 4.977732 2.101295 5.587368 2.745541 6.863624 2.178985 3.421874 3.444985 1.096240 3.908308 2.160125 4.634619 2.716392 4.217703 7.044827 8.098440 5.769141 4.348202 0.000000 7.514622 2.339436 3.945188 6.325726 6.047736 4.579999 7.570372 3.421383 2.163627 2.160676 3.906439 1.094476 3.421620 2.732303 5.894322 7.004364 3.708444 3.933362 6.816767 2.484791 5.002670 0.000000 7.369731 4.015891 2.612925 4.592915 7.394576 4.641301 8.691579 3.414523 2.164968 3.902832 2.160885 3.422314 1.095354 2.667282 5.081072 6.596381 5.026902 6.313832 7.719966 4.991288 2.491711 4.318670 0.000000 3.221550 6.631164 7.122825 3.213634 2.034597 1.038557 3.990780 2.098146 4.736996 2.540095 3.384193 3.927013 4.515168 6.191381 2.108799 2.555796 8.100635 8.548385 2.759207 2.301530 3.766910 4.621663 5.493581 0.000000 2.445684 8.882289 9.098629 3.222943 2.544948 2.663744 4.108891 4.059805 6.829399 4.860454 4.952971 6.213211 6.285623 8.297563 2.203491 1.112022 10.346978 10.867897 2.794100 4.660551 4.830340 6.966093 7.081350 2.425524 0.000000 2.390715 9.588681 9.400285 2.559762 3.937121 3.368429 4.866522 4.646781 7.344771 5.783367 5.103435 7.034871 6.491277 8.784117 2.161329 1.115946 11.026738 11.743602 3.711965 5.859727 4.603323 7.939856 7.071622 3.611722 1.777823 0.000000 11.254231 2.089124 2.611842 9.135109 10.207408 8.142050 11.689951 6.745363 4.025973 6.015421 6.338499 4.649605 5.055723 2.670789 9.174477 10.545455 1.103717 2.202468 10.894649 6.673293 7.190194 4.303839 5.051183 8.516597 10.650506 11.274925 0.000000 10.980676 2.088522 2.621987 9.135912 10.053122 8.146459 11.228000 6.748112 4.029650 6.014261 6.344631 4.648123 5.063063 2.676357 9.174850 10.546520 1.103625 2.202553 10.598126 6.669420 7.197678 4.298230 5.061672 8.514139 10.769090 11.332016 1.806286 0.000000 12.431776 3.334060 4.814784 10.883035 11.014459 9.502241 12.329327 8.188099 5.684916 7.134065 8.112120 5.802313 6.961055 4.536234 10.710772 11.952401 2.166105 1.096389 11.742852 7.487418 9.089590 5.029455 7.178664 9.644642 11.960928 12.822971 2.583222 2.584295 0.000000 10.978206 2.595693 4.544138 9.771122 9.501181 8.228585 10.690777 6.985878 4.748686 5.838902 7.097130 4.591785 6.101864 3.911836 9.488256 10.654518 2.170316 1.098567 10.190853 6.090833 8.128190 3.725141 6.521263 8.284444 10.668554 11.589298 3.112698 2.550193 1.775887 0.000000 11.243323 2.594823 4.537697 9.768558 9.658294 8.222311 11.161563 6.981339 4.743998 5.838014 7.090047 4.591266 6.094379 3.906910 9.485952 10.651469 2.170167 1.098673 10.489533 6.092838 8.120056 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0.25703 1.17431 0.81404 0.74911 0.55310 0.93048 0.93803 0.77641 0.02884 0.15128 0.22337 1.17437 0.81397 0.75395 0.55325 0.92966 0.94135 0.74908 0.03448 0.15761 0.20953 1.17438 0.81394 0.75291 0.57761 0.93449 0.93769 0.74491 0.08871 0.13564 0.21994 1.17451 0.81381 0.80482 0.18671 0.93294 0.80810 0.75645 0.07354 0.11169 0.16301 1.17448 0.81410 0.78924 0.22292 0.89726 0.85120 0.76274 0.00910 0.06841 0.14958 1.17422 0.81410 0.71409 0.86515 0.88468 0.95327 0.86533 0.14971 0.29991 0.15701 1.17442 0.81421 0.75214 0.58965 0.68149 0.93277 0.97219 0.03941 0.06984 0.19597 1.17420 0.81434 0.72724 0.67407 0.92969 0.86836 0.93360 0.21663 0.12316 0.22501 1.17448 0.81432 0.79505 0.32526 0.80134 0.89802 0.83040 0.14194 0.15707 0.07673 0.51785 0.24121 0.50281 0.18674 0.51149 0.21714 0.51107 0.22181 0.47521 0.16361 0.49743 0.19709 0.49634 0.19115 0.51374 0.25952 0.51390 0.25985 0.51148 0.27666 0.51094 0.25939 0.51082 0.25880 0.48849 0.16553 0.49223 0.16514 4.4524 -5.6977 -0.6901 7.2639 -90.1875 -117.9160 -113.9597 -2.3943 -9.4528 8.9927 17.1669 -10.5616 -6.6053 -2.3943 -9.4528 8.9927 17.5029 -55.4024 4.0614 1.0057 -133.3411 -40.7364 9.5151 -12.5438 -11.2880 39.3985 -9156.7061 -1489.7148 -338.0763 -231.9686 -307.3954 -446.9627 -16.0990 2.5507 -41.3593 -1834.7174 -1601.3614 -292.0865 262.9129 -74.9625 -145.2466 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 0 268.20439999999985 AuxInfo=1/0/N:18,17,12,13,10,11,16,9,8,15,14,19,7,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33SOO1O1O1NNC3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;s6;;s8;s8;s9s10;s9s11;s2s3s9;s4s6;s1s15;s2;s17;s1s5s7;s10;s11;s12;s13;s6;s16;s16;s17;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.515327 0.000000 9.650279 2.332509 0.000000 3.725346 7.758705 7.161468 0.000000 2.770064 8.053064 8.788765 4.672267 0.000000 3.439787 6.419233 6.537402 2.363378 2.854674 0.000000 2.709866 9.669144 10.394052 5.979738 2.327583 4.681564 0.000000 4.720135 5.054206 5.134850 3.007682 3.892479 1.416207 5.701968 0.000000 7.437137 2.398369 2.441160 5.371164 6.363946 4.253962 8.059362 2.839524 0.000000 5.496055 4.182517 4.886950 4.407970 3.977266 2.422035 5.827521 1.425003 2.447523 0.000000 5.568162 4.860405 4.305682 2.934716 5.223798 2.500375 6.888529 1.423800 2.462088 2.462829 0.000000 6.822348 2.779238 3.716032 5.406360 5.325308 3.718914 7.071578 2.455082 1.420498 1.403290 2.841016 0.000000 6.876963 3.705866 2.900208 4.292156 6.301800 3.762833 7.960689 2.441818 1.419077 2.816787 1.405832 2.448421 0.000000 8.890005 1.402968 1.258238 6.736037 7.775102 5.739657 9.416332 4.324666 1.485890 3.824597 3.801561 2.547136 2.496202 0.000000 2.888851 7.563285 7.356276 1.266717 3.419905 1.389574 4.889735 2.525863 5.266761 3.757891 3.064080 4.968825 4.464675 6.724636 0.000000 1.901654 8.860895 8.833076 2.442839 2.963857 2.443721 4.118530 3.823287 6.651034 4.822690 4.571462 6.156943 5.959717 8.129831 1.534647 0.000000 10.981671 1.492002 2.734333 9.133408 9.525531 7.896087 11.095085 6.517234 3.769611 5.674268 6.205395 4.270997 4.941866 2.449437 9.009534 10.334181 0.000000 11.620586 2.422634 4.227613 10.139925 9.882680 8.633489 11.398638 7.331421 4.810345 6.266506 7.267835 4.914677 6.126430 3.724675 9.857245 11.070358 1.525399 0.000000 1.866212 8.884034 9.466431 4.738866 1.265397 3.409025 1.370651 4.551766 7.100841 4.843973 5.741837 6.177164 6.896309 8.521020 3.588918 2.850890 10.350416 10.765637 0.000000 5.269455 4.827721 5.851370 4.903995 3.280909 2.625091 5.171342 2.184521 3.442396 1.096716 3.453986 2.170988 3.913482 4.714672 4.011442 4.764605 6.292446 6.658267 4.279916 0.000000 5.401420 5.838765 4.975477 2.219829 5.569205 2.748873 7.111560 2.178036 3.455657 3.448420 1.091040 3.931980 2.181631 4.677220 2.778326 4.304325 7.119666 8.259486 5.924778 4.350378 0.000000 7.547337 2.417460 4.024112 6.442986 5.762355 4.594790 7.447304 3.449530 2.174886 2.173826 3.934130 1.093171 3.436519 2.767230 5.911831 6.990382 3.827267 4.163857 6.678463 2.508726 5.025123 0.000000 7.646198 4.046429 2.559790 4.745464 7.308789 4.667540 8.903201 3.440253 2.165543 3.911655 2.175184 3.432401 1.095073 2.669438 5.163513 6.693586 5.043421 6.390639 7.834917 5.008370 2.525722 4.328699 0.000000 3.183041 6.730494 7.166008 3.231779 1.881017 1.036638 3.915193 2.098079 4.776713 2.552781 3.402666 3.953444 4.539675 6.244249 2.052339 2.476037 8.222450 8.794531 2.656387 2.299010 3.769877 4.645032 5.521226 0.000000 2.452825 8.936950 9.123432 3.253202 2.558423 2.657786 4.049508 4.040942 6.848475 4.817556 4.986156 6.191059 6.319153 8.327744 2.204652 1.102789 10.420895 11.048186 2.759337 4.573684 4.881904 6.923630 7.137179 2.365134 0.000000 2.421904 9.696950 9.471877 2.551622 4.002923 3.352007 4.909573 4.647330 7.413337 5.769235 5.168021 7.055651 6.573073 8.869727 2.155331 1.099065 11.149979 11.963125 3.753250 5.798448 4.690844 7.942054 7.185532 3.534951 1.810514 0.000000 11.462789 2.118935 2.665735 9.324206 10.051796 8.238705 11.754227 6.848588 4.076090 6.121577 6.407794 4.745152 5.098052 2.698003 9.287610 10.651802 1.105252 2.200367 10.917191 6.805571 7.252399 4.423609 5.055804 8.634741 10.723941 11.407223 0.000000 11.198965 2.118667 2.677567 9.331418 9.940496 8.244940 11.360835 6.854496 4.081761 6.122232 6.418557 4.744368 5.109529 2.704550 9.291666 10.655204 1.105269 2.200668 10.662084 6.803031 7.265957 4.416912 5.071464 8.629397 10.845231 11.446813 1.787652 0.000000 12.703756 3.394941 4.863595 11.152669 10.985589 9.711048 12.476103 8.391267 5.791480 7.358507 8.253100 5.994830 7.051462 4.583650 10.915132 12.151486 2.165459 1.105392 11.860728 7.763609 9.213365 5.267618 7.206627 9.892703 12.140997 13.030954 2.548643 2.549011 0.000000 11.282030 2.678113 4.659063 10.116996 9.517440 8.497362 10.864395 7.251489 4.913349 6.111426 7.315044 4.827674 6.267202 4.008974 9.755940 10.905867 2.179138 1.103599 10.344174 6.401955 8.335528 3.989572 6.634193 8.579826 10.896667 11.844502 3.114763 2.550041 1.790918 0.000000 11.544260 2.678103 4.651721 10.109984 9.633847 8.491107 11.275859 7.245662 4.908297 6.110660 7.305217 4.828314 6.257408 4.004138 9.751812 10.902341 2.178880 1.103608 10.607359 6.404675 8.323274 3.997033 6.621693 8.585108 10.775610 11.805937 2.549229 3.114797 1.790815 1.790737 0.000000 3.674136 9.592004 10.536350 6.721133 2.568076 5.149383 1.020112 6.034160 8.191884 5.918263 7.301753 7.085963 8.267077 9.487974 5.575744 4.907486 10.983776 11.151823 2.061655 5.128318 7.655388 7.313960 9.258499 4.280985 4.698029 5.770446 11.687905 11.285943 12.217125 10.565375 10.994555 0.000000 2.772200 10.446837 11.055849 6.318721 3.242715 5.339330 1.019019 6.394829 8.778079 6.641888 7.478771 7.874065 8.585036 10.132931 5.343493 4.475683 11.862824 12.211337 2.098000 6.067722 7.595690 8.295776 9.471128 4.686694 4.562379 5.103324 12.535176 12.064205 13.279501 11.654556 12.142265 1.761223 0.000000 0.7404872 0.1182710 0.1050004 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= 215 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 8628 LenP2D= 27035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.74D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1272.56614953377 -1272.28989786613 0.276251667642 -1272.86825601611 -0.578358149985 -1272.91948766296 -0.051231646849 -1272.99501344933 -0.075525786368 -1273.01225701163 -0.017243562297 -1273.01421305164 -0.001956040017 -1273.01437803758 -0.000164985933 -1273.01439634331 -0.000018305732 -1273.01460275389 -0.000206410586 -1273.01460186439 0.000000889504 -1273.01460317339 -0.000001309000 -1273.01460320729 -0.000000033896 -1273.01460323592 -0.000000028637 -1273.01460323718 -0.000000001257 -1273.01460323735 -0.000000000167 -1273.01460323735 0.000000000000 -1273.01460323734 0.000000000005 -1273.01460324 18 1.268955241323e+03 -5.929935856800e+03 1.919069324327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75169280e+00 -2.24164717e+00 -2.71514071e-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 33 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030354647 0.010476106 -0.032013681 0.006073007 -0.017497275 0.004522248 -0.032301907 0.059250774 -0.017142057 -0.016975289 0.070802165 -0.019007154 -0.043075496 -0.029324320 0.055138151 -0.001666056 -0.002078988 0.000326513 0.001021418 -0.003755522 -0.002583385 0.019684806 -0.004547435 0.003720894 -0.006684081 0.005613295 -0.002174536 0.002569923 0.000045516 0.000462017 0.004784668 0.016960127 -0.002717749 -0.004812214 -0.012009090 0.001646913 -0.006104842 0.004760700 -0.001983173 0.028980212 -0.039581844 0.012588209 0.003140132 -0.064982424 0.026848050 -0.000277077 0.011494964 0.031778155 0.002081127 -0.000870242 0.000575776 -0.004724029 -0.006479519 0.000677568 0.031988587 0.008143362 -0.042583434 0.003833090 -0.003672962 0.001349190 -0.001191203 -0.005194088 0.000905790 0.000155219 0.001390156 -0.000266527 -0.000823886 -0.000841036 0.000055267 0.002243387 0.007926788 -0.002032339 -0.001638432 -0.002020083 -0.007649372 -0.005593419 -0.006355753 -0.006766498 -0.004109559 -0.000038043 -0.001665034 -0.004441200 0.000430457 0.000188885 -0.005925148 -0.000768211 -0.000774426 0.001598207 -0.000381776 -0.003992261 0.000325048 0.001340128 0.004012612 -0.004153694 -0.005820062 0.003843217 0.005664059 0.007584134 -0.005287831 0.070802165 0.017985148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1273.03675576511 -1273.03684313347 -0.000087368358 -1273.03697445464 -0.000131321175 -1273.03697116727 0.000003287376 -1273.03697522655 -0.000004059283 -1273.03697519874 0.000000027808 -1273.03697530534 -0.000000106599 -1273.03697531442 -0.000000009074 -1273.03697531480 -0.000000000386 -1273.03697531488 -0.000000000079 -1273.03697531488 -0.000000000003 -1273.03697531 11 1.267887703401e+03 -5.883949483084e+03 1.896732290128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 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 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 -88.123896 -18.794544 -18.789791 -18.749062 -18.746696 -14.066686 -14.042596 -10.061978 -10.017630 -10.016980 -9.961773 -9.956386 -9.950098 -9.917985 -9.913320 -9.912885 -9.909185 -9.903021 -9.892303 -7.724934 -5.748074 -5.743141 -5.734480 -0.999227 -0.993873 -0.960624 -0.916081 -0.876933 -0.868711 -0.781189 -0.752291 -0.708786 -0.688681 -0.681087 -0.654315 -0.604323 -0.581314 -0.571922 -0.555313 -0.532407 -0.521157 -0.506096 -0.491775 -0.463904 -0.454207 -0.446742 -0.428244 -0.413435 -0.410667 -0.402996 -0.398268 -0.392949 -0.384683 -0.378990 -0.376506 -0.370847 -0.359924 -0.354309 -0.347217 -0.342497 -0.332800 -0.321404 -0.310740 -0.307558 -0.291385 -0.277378 -0.270939 -0.260079 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2.894120 3.183327 2.935236 2.895194 2.969948 2.831477 2.833793 2.883506 3.038063 3.010628 2.741755 2.764193 2.937991 3.048469 2.473065 2.765605 2.636462 2.789338 2.720523 2.961480 2.817659 2.830916 2.809694 3.092754 2.701190 3.282862 2.840923 2.951592 3.802716 3.182814 5.010770 5.053171 5.013652 5.401451 13.843641 13.877559 13.881565 29.722692 57.410356 57.397812 57.406874 57.409891 57.404443 57.406845 57.386738 57.400485 57.382268 57.391145 57.398674 57.382363 80.073463 80.071903 105.846664 105.849185 105.845817 105.840239 495.180766 1.267887703401D+03 PT3222.600S Sat Dec 2 02:29:58 2017 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 33 S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.237586 -0.286824 -0.233707 -0.203925 -0.213959 -0.470459 -0.584039 0.499126 0.230509 -0.455348 -0.338976 -0.317257 -0.380212 0.174421 0.260985 -0.877471 -0.222087 -0.686301 -0.014622 0.240934 0.310453 0.271374 0.267126 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5PZ 6PX 6PY 6PZ 20 H 1S 2S 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 33 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 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 H 1S|2S|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|33 H 1S|2S 0.74109 1.22729 0.97839 1.00767 1.08904 0.84395 1.80541 1.78979 1.79920 0.21009 0.21199 0.21099 0.78468 0.59073 0.70638 0.82291 0.36235 0.63354 1.13240 0.85927 0.94947 0.90367 1.03926 1.11686 1.25776 0.25080 0.31215 0.47092 1.13253 0.85917 0.97430 0.85882 1.22035 1.13198 1.02400 0.36437 0.31409 0.38185 1.13253 0.85918 0.97506 0.86138 1.30768 1.05045 1.01545 0.43044 0.23395 0.37951 1.13249 0.85925 0.96825 0.86098 1.06265 1.25324 1.07189 0.31016 0.42123 0.32213 1.15915 0.83106 0.82435 0.75964 0.97578 1.01558 1.13107 0.12296 0.16466 0.45931 1.15910 0.83134 0.82609 0.71147 1.08355 0.98348 1.07990 0.34751 0.20435 0.34469 1.17442 0.81409 0.76941 0.30606 0.81617 0.95581 0.79066 -0.10419 -0.19774 0.18518 1.17432 0.81393 0.75144 0.46737 0.88151 0.92599 0.81293 -0.06390 -0.22571 0.22496 1.17433 0.81408 0.74615 0.56233 0.92621 0.91088 0.79281 0.13593 0.12302 0.25854 1.17434 0.81405 0.75010 0.55929 0.92044 0.93946 0.76848 0.03608 0.15419 0.23158 1.17440 0.81399 0.75399 0.56166 0.92163 0.94323 0.74118 0.03702 0.15344 0.21817 1.17441 0.81396 0.75380 0.58269 0.93060 0.93773 0.73434 0.08104 0.12458 0.22175 1.17461 0.81384 0.80315 0.23906 0.91827 0.79332 0.73874 0.06443 0.10197 0.17525 1.17454 0.81417 0.78955 0.23414 0.88585 0.84469 0.75112 0.03251 0.04852 0.16559 1.17434 0.81407 0.71825 0.86472 0.87613 0.94271 0.83170 0.15640 0.28020 0.16304 1.17444 0.81422 0.75033 0.59636 0.67112 0.93013 0.97329 0.04301 0.07103 0.19530 1.17422 0.81436 0.72604 0.68182 0.92221 0.86404 0.93316 0.20717 0.12343 0.22968 1.17462 0.81434 0.79200 0.36230 0.79435 0.87442 0.79625 0.12741 0.14727 0.09176 0.51410 0.24547 0.50549 0.18579 0.51210 0.21960 0.51019 0.22094 0.47227 0.15823 0.50242 0.19443 0.50332 0.19188 0.51287 0.25870 0.51299 0.25917 0.50752 0.28133 0.50897 0.26290 0.50889 0.26221 0.48360 0.16567 0.48608 0.16692 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 33 S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.184539 -0.292569 -0.261456 -0.245622 -0.262279 -0.443552 -0.571482 0.490132 0.237174 -0.444276 -0.348018 -0.318714 -0.354880 0.177347 0.259322 -0.821569 -0.219235 -0.676121 0.025278 0.240430 0.308728 0.268294 0.268878 0.369508 0.303148 0.304803 0.228432 0.227844 0.211148 0.228130 0.228897 0.350731 0.347006 0.00000 1.87445936e+00 -2.59071476e+00 -3.90674154e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7644 -6.5849 -0.9930 8.1882 -84.6770 -118.3590 -116.1413 -5.3229 -8.9965 8.3310 21.7155 -11.9666 -9.7489 -5.3229 -8.9965 8.3310 29.6721 -73.8542 7.0524 3.8615 -160.3787 -46.0796 -1.0028 -12.7967 -14.9609 38.0266 -9064.5665 -1622.8260 -323.0252 -305.4007 -278.3858 -531.2370 -40.1373 45.9602 -70.0757 -1847.2124 -1670.8046 -313.4326 245.6124 -75.1601 -151.0671 0 -1273.0369753 5.063E-9 6.019E-5 16.1449235,-8.8968638,-7.2480597,-3.9574589,-6.6887039,6.1939006 C01 [X(C12H14N2O4S1)] 1.8744594 -2.5907148 -0.3906742 @ 0.000033708 -0.000106517 -0.000056927 0.000002641 0.000021263 -0.000060049 0.000020816 -0.000045709 -0.000058416 0.000027942 -0.000062622 -0.000119725 -0.000042445 0.000004847 0.000026124 0.000016090 0.000015440 -0.000145125 0.000006490 -0.000023887 -0.000062194 0.000017396 -0.000007697 -0.000033387 0.000051001 0.000000121 -0.000041542 -0.000010578 0.000010393 -0.000002555 0.000010870 -0.000021937 0.000020089 -0.000000414 0.000021919 -0.000008310 -0.000003084 -0.000011553 0.000010567 0.000013423 0.000064461 0.000177786 -0.000102643 0.000075786 0.000424078 -0.000007672 0.000026958 -0.000107431 -0.000006144 -0.000008779 0.000002647 -0.000025706 -0.000044186 -0.000001580 0.000061938 0.000105413 -0.000032812 -0.000005342 0.000007974 -0.000002170 0.000006604 0.000007735 -0.000002620 0.000005847 -0.000002090 0.000000478 0.000001852 -0.000002150 0.000004734 0.000009304 -0.000063633 0.000056124 -0.000043902 -0.000001620 0.000020759 -0.000013047 0.000020880 -0.000011062 0.000001553 -0.000004303 -0.000014479 -0.000009041 -0.000001408 0.000009678 0.000003136 -0.000009530 -0.000003288 -0.000005999 0.000006357 0.000006089 -0.000003354 -0.000001214 -0.000019526 -0.000019722 0.000022687 -0.000013660 0.000008483 0.000006598 0.000037706 268.20439999999985 AuxInfo=1/0/N:18,17,12,13,10,11,16,9,8,15,14,19,7,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33SOO1O1O1NNC3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;s6;;s8;s8;s9s10;s9s11;s2s3s9;s4s6;s1s15;s2;s17;s1s5s7;s10;s11;s12;s13;s6;s16;s16;s17;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000224677 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H14N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.20439999999985 0 1 AuxInfo=1/0/N:18,17,12,13,10,11,16,9,8,15,14,19,7,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33SOO1O1O1NNC3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;s6;;s8;s8;s9s10;s9s11;s2s3s9;s4s6;s1s15;s2;s17;s1s5s7;s10;s11;s12;s13;s6;s16;s16;s17;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22318.inp" -scrdir="/scratch/" chk=000224677-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 000224677 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000351 0.000066 0.105372 0.029977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.226983e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1446.2924776132 226 524 226 74 74 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 33 33 33 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 0 268.20439999999985 AuxInfo=1/0/N:18,17,12,13,10,11,16,9,8,15,14,19,7,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33SOO1O1O1NNC3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;s6;;s8;s8;s9s10;s9s11;s2s3s9;s4s6;s1s15;s2;s17;s1s5s7;s10;s11;s12;s13;s6;s16;s16;s17;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.515327 0.000000 9.650279 2.332509 0.000000 3.725347 7.758705 7.161468 0.000000 2.770064 8.053064 8.788766 4.672268 0.000000 3.439787 6.419234 6.537402 2.363378 2.854675 0.000000 2.709867 9.669145 10.394052 5.979738 2.327582 4.681564 0.000000 4.720135 5.054207 5.134850 3.007682 3.892479 1.416207 5.701968 0.000000 7.437137 2.398370 2.441161 5.371164 6.363945 4.253962 8.059362 2.839524 0.000000 5.496055 4.182517 4.886951 4.407970 3.977266 2.422036 5.827521 1.425002 2.447522 0.000000 5.568162 4.860404 4.305681 2.934716 5.223799 2.500376 6.888529 1.423801 2.462088 2.462828 0.000000 6.822348 2.779239 3.716033 5.406359 5.325307 3.718914 7.071578 2.455082 1.420497 1.403290 2.841015 0.000000 6.876963 3.705865 2.900208 4.292156 6.301800 3.762834 7.960689 2.441819 1.419077 2.816787 1.405832 2.448421 0.000000 8.890006 1.402968 1.258238 6.736037 7.775103 5.739658 9.416332 4.324667 1.485891 3.824597 3.801561 2.547136 2.496202 0.000000 2.888851 7.563286 7.356277 1.266717 3.419906 1.389574 4.889736 2.525863 5.266761 3.757891 3.064081 4.968825 4.464675 6.724637 0.000000 1.901654 8.860895 8.833076 2.442840 2.963857 2.443720 4.118529 3.823286 6.651033 4.822690 4.571463 6.156943 5.959717 8.129831 1.534647 0.000000 10.981671 1.492001 2.734333 9.133407 9.525531 7.896088 11.095085 6.517234 3.769611 5.674269 6.205395 4.270997 4.941865 2.449437 9.009534 10.334181 0.000000 11.620586 2.422635 4.227613 10.139925 9.882681 8.633490 11.398638 7.331421 4.810346 6.266507 7.267835 4.914678 6.126430 3.724675 9.857246 11.070358 1.525399 0.000000 1.866213 8.884034 9.466431 4.738867 1.265396 3.409025 1.370651 4.551765 7.100841 4.843973 5.741838 6.177164 6.896309 8.521020 3.588918 2.850890 10.350416 10.765637 0.000000 5.269455 4.827722 5.851370 4.903996 3.280909 2.625092 5.171342 2.184521 3.442396 1.096716 3.453986 2.170988 3.913483 4.714673 4.011443 4.764605 6.292446 6.658267 4.279916 0.000000 5.401419 5.838766 4.975478 2.219828 5.569206 2.748873 7.111560 2.178037 3.455658 3.448420 1.091041 3.931980 2.181632 4.677221 2.778325 4.304324 7.119666 8.259487 5.924778 4.350378 0.000000 7.547337 2.417461 4.024112 6.442986 5.762354 4.594790 7.447304 3.449530 2.174886 2.173826 3.934130 1.093172 3.436519 2.767231 5.911832 6.990381 3.827267 4.163857 6.678462 2.508726 5.025123 0.000000 7.646198 4.046429 2.559790 4.745464 7.308789 4.667541 8.903202 3.440254 2.165543 3.911655 2.175184 3.432401 1.095073 2.669438 5.163514 6.693586 5.043421 6.390639 7.834917 5.008371 2.525722 4.328699 0.000000 3.183041 6.730494 7.166009 3.231780 1.881017 1.036639 3.915193 2.098079 4.776713 2.552781 3.402667 3.953444 4.539676 6.244250 2.052339 2.476037 8.222450 8.794532 2.656386 2.299010 3.769878 4.645032 5.521227 0.000000 2.452825 8.936950 9.123432 3.253203 2.558423 2.657785 4.049509 4.040942 6.848474 4.817555 4.986156 6.191058 6.319153 8.327744 2.204652 1.102789 10.420894 11.048187 2.759338 4.573684 4.881904 6.923629 7.137179 2.365134 0.000000 2.421904 9.696951 9.471877 2.551623 4.002923 3.352007 4.909573 4.647330 7.413337 5.769235 5.168021 7.055651 6.573074 8.869727 2.155331 1.099065 11.149979 11.963126 3.753251 5.798449 4.690844 7.942054 7.185533 3.534951 1.810514 0.000000 11.462789 2.118935 2.665735 9.324206 10.051797 8.238705 11.754227 6.848588 4.076090 6.121578 6.407794 4.745153 5.098051 2.698003 9.287611 10.651802 1.105252 2.200367 10.917191 6.805572 7.252400 4.423610 5.055804 8.634742 10.723941 11.407223 0.000000 11.198966 2.118667 2.677567 9.331418 9.940496 8.244941 11.360835 6.854496 4.081761 6.122232 6.418557 4.744369 5.109528 2.704550 9.291667 10.655204 1.105270 2.200668 10.662084 6.803031 7.265957 4.416913 5.071463 8.629397 10.845231 11.446813 1.787653 0.000000 12.703756 3.394941 4.863595 11.152668 10.985589 9.711048 12.476103 8.391267 5.791479 7.358506 8.253099 5.994830 7.051461 4.583650 10.915132 12.151485 2.165459 1.105391 11.860727 7.763608 9.213365 5.267618 7.206626 9.892703 12.140996 13.030954 2.548643 2.549011 0.000000 11.282030 2.678113 4.659063 10.116996 9.517440 8.497362 10.864395 7.251489 4.913349 6.111426 7.315044 4.827675 6.267201 4.008974 9.755940 10.905867 2.179138 1.103599 10.344173 6.401955 8.335528 3.989572 6.634193 8.579826 10.896666 11.844501 3.114763 2.550042 1.790918 0.000000 11.544260 2.678103 4.651722 10.109984 9.633846 8.491107 11.275859 7.245662 4.908297 6.110660 7.305217 4.828314 6.257407 4.004138 9.751813 10.902341 2.178880 1.103609 10.607359 6.404675 8.323275 3.997033 6.621693 8.585108 10.775610 11.805937 2.549230 3.114798 1.790816 1.790737 0.000000 3.674136 9.592005 10.536350 6.721134 2.568075 5.149383 1.020112 6.034159 8.191884 5.918263 7.301753 7.085963 8.267077 9.487974 5.575745 4.907485 10.983776 11.151823 2.061655 5.128318 7.655388 7.313960 9.258500 4.280984 4.698029 5.770446 11.687906 11.285943 12.217124 10.565374 10.994555 0.000000 2.772201 10.446838 11.055850 6.318723 3.242715 5.339330 1.019019 6.394830 8.778079 6.641888 7.478772 7.874065 8.585037 10.132932 5.343493 4.475683 11.862825 12.211338 2.098000 6.067723 7.595691 8.295776 9.471129 4.686694 4.562379 5.103324 12.535177 12.064206 13.279501 11.654556 12.142265 1.761223 0.000000 C12H14N2O4S 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 0 268.20439999999985 AuxInfo=1/0/N:18,17,12,13,10,11,16,9,8,15,14,19,7,6,4,3,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33SOO1O1O1NNC3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;s6;;s8;s8;s9s10;s9s11;s2s3s9;s4s6;s1s15;s2;s17;s1s5s7;s10;s11;s12;s13;s6;s16;s16;s17;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7404871 0.1182710 0.1050004 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= 10731 NPrTT= 54396 LenC2= 8628 LenP2D= 27035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.74D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1272.58433345461 -1271.87964857769 0.704684876916 -1272.60343737510 -0.723788797405 -1272.98399455392 -0.380557178820 -1272.98170361967 0.002290934249 -1273.01140786670 -0.029704247033 -1273.03596592866 -0.024558061955 -1273.03665217498 -0.000686246321 -1273.03669176151 -0.000039586537 -1273.03673779894 -0.000046037425 -1273.03696253415 -0.000224735208 -1273.03695860413 0.000003930012 -1273.03696317541 -0.000004571274 -1273.03696323880 -0.000000063389 -1273.03696330187 -0.000000063076 -1273.03696331129 -0.000000009416 -1273.03696331147 -0.000000000178 -1273.03696331160 -0.000000000135 -1273.03696331159 0.000000000013 -1273.03696331 19 1.267887830901e+03 -5.883949701085e+03 1.896732429259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858092. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 6.29D+02 2.03D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.06D+02 2.05D+00. 99 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 6.53D-01 7.04D-02. 99 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 4.70D-04 1.91D-03. 84 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.04D-07 3.81D-05. 16 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 8.25D-12 2.58D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.45D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 499 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.695 9.748 186.663 2.694 7.523 101.940 466.799 25.187 398.245 11.220 44.438 187.977 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2020.400S Sat Dec 2 02:38:42 2017 -88.12389 -18.79454 -18.78979 -18.74906 -18.74670 -14.06668 -14.04260 -10.06197 -10.01763 -10.01697 -9.96177 -9.95639 -9.95010 -9.91798 -9.91332 -9.91288 -9.90918 -9.90302 -9.89230 -7.72493 -5.74807 -5.74314 -5.73447 -0.99923 -0.99387 -0.96062 -0.91608 -0.87693 -0.86871 -0.78118 -0.75229 -0.70878 -0.68868 -0.68109 -0.65431 -0.60432 -0.58131 -0.57192 -0.55531 -0.53241 -0.52116 -0.50609 -0.49177 -0.46390 -0.45421 -0.44674 -0.42824 -0.41343 -0.41066 -0.40299 -0.39827 -0.39295 -0.38468 -0.37899 -0.37651 -0.37085 -0.35992 -0.35431 -0.34722 -0.34250 -0.33280 -0.32140 -0.31074 -0.30756 -0.29138 -0.27738 -0.27094 -0.26008 -0.24673 -0.24597 -0.23104 -0.21791 -0.21109 -0.20230 -0.08574 -0.06075 -0.05519 -0.04028 -0.02270 0.00124 0.02673 0.04221 0.06226 0.08066 0.09254 0.09615 0.10227 0.11058 0.11301 0.12007 0.13198 0.13745 0.15232 0.15914 0.16705 0.16963 0.17751 0.17932 0.18667 0.19138 0.19372 0.20636 0.21144 0.21653 0.22884 0.23877 0.24930 0.25157 0.25672 0.26353 0.27376 0.27551 0.27793 0.28543 0.28874 0.29805 0.30387 0.30778 0.31369 0.32880 0.33100 0.33800 0.34663 0.35177 0.35631 0.36366 0.37206 0.37674 0.38724 0.39369 0.39570 0.41230 0.41707 0.43459 0.43989 0.44161 0.44694 0.45359 0.45663 0.46170 0.47359 0.49349 0.49934 0.50513 0.51618 0.52036 0.53948 0.54590 0.56968 0.58844 0.61863 0.62422 0.63113 0.63850 0.65806 0.67025 0.69304 0.70478 0.71262 0.72966 0.73783 0.75882 0.77246 0.77985 0.80561 0.83087 0.84595 0.84823 0.86435 0.87312 0.88500 0.91828 0.92314 0.92817 0.93738 0.96033 0.96202 0.97285 0.99192 1.01278 1.03256 1.03946 1.05548 1.06789 1.07352 1.08420 1.09528 1.09875 1.12451 1.17787 1.21844 1.23933 1.26084 1.27050 1.28965 1.31380 1.39102 1.43271 1.47913 1.64253 1.67302 1.68666 1.76545 5.09742 5.10546 5.18468 7.36174 22.28060 22.32493 22.41070 22.49307 22.50050 22.57392 22.58181 22.58696 22.62139 22.66492 22.72886 22.78129 31.40011 31.51315 41.49117 41.52553 41.53760 41.56736 191.60217 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 33 S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.184534 -0.292601 -0.261488 -0.245665 -0.262277 -0.443522 -0.571484 0.490144 0.237095 -0.444288 -0.347983 -0.318734 -0.354846 0.177430 0.259405 -0.821624 -0.219225 -0.676100 0.025286 0.240414 0.308700 0.268319 0.268891 0.369509 0.303165 0.304823 0.228410 0.227828 0.211153 0.228120 0.228880 0.350729 0.347005 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 S O O O O N N C C C C C C C C C C C C 0.184534 -0.292601 -0.261488 -0.245665 -0.262277 -0.074013 0.126250 0.490144 0.237095 -0.203874 -0.039284 -0.050416 -0.085955 0.177430 0.259405 -0.213637 0.237013 -0.007948 0.025286 0.00000 -1.70836471e+00 2.73110473e+00 3.16647314e-03 2.90694700e+02 9.74807683e+00 1.86663473e+02 2.69436727e+00 7.52252620e+00 1.01939732e+02 -11.5702 -0.0021 -0.0017 0.0005 2.9986 3.5452 17.7355 29.2512 42.6770 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 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|A|A|A 13.4500 29.2026 42.6107 52.6540 62.0993 70.8151 85.7429 97.1252 109.7589 140.8522 153.6867 184.1276 203.3598 242.3268 247.3255 278.9633 330.7181 338.1089 353.7218 374.5494 411.8228 415.4883 443.0801 472.7791 479.6571 514.4096 537.4952 554.4653 601.9731 616.7577 629.6176 646.1706 681.8302 689.7820 739.6347 762.3419 786.4114 797.6102 822.8724 838.2533 848.6107 885.5781 900.0905 902.2359 937.3225 980.6932 1004.7809 1011.7435 1024.2693 1061.3243 1062.4961 1112.3625 1124.0253 1136.2051 1144.6508 1184.1074 1234.6065 1247.9828 1248.4214 1249.5925 1277.5688 1287.4464 1309.7551 1358.2902 1377.2651 1398.6333 1414.4624 1425.8542 1462.8002 1473.5191 1486.6421 1502.8749 1538.0261 1584.5727 1593.7295 1618.2695 1623.0170 1627.6960 1657.1669 2994.0740 3007.8437 3045.7923 3065.1486 3090.9058 3105.0179 3128.1799 3145.1412 3156.1232 3176.9621 3196.4563 3289.6173 3520.8055 3671.9860 3.2446 5.5405 4.1017 5.2959 5.1414 5.3240 6.1906 5.6590 3.8434 5.3760 5.7317 6.1162 4.2950 5.4597 1.3216 4.0470 5.9549 5.7368 3.8608 4.8155 3.2459 3.0562 7.5156 1.6466 2.6785 3.8176 4.4013 1.2748 5.4311 4.2688 6.9795 3.8224 4.2342 6.5212 6.2239 4.3728 5.5325 1.1054 3.1218 1.4433 4.1704 1.4097 1.2669 2.2232 5.6926 1.3636 3.4075 1.3343 2.2793 3.7923 2.3208 2.2097 1.3628 1.4707 1.2946 1.1576 2.3641 1.4696 1.1538 2.2817 2.9008 2.1746 1.4880 1.4235 5.3739 1.2723 1.1212 4.1205 1.0408 1.0589 1.0748 2.5847 2.8567 4.4206 1.7869 10.3137 4.0660 2.8688 3.1847 1.0357 1.0581 1.0606 1.1064 1.0985 1.1025 1.0904 1.1045 1.0909 1.0947 1.0951 1.0822 1.0450 1.1051 0.0003 0.0028 0.0044 0.0087 0.0117 0.0157 0.0268 0.0315 0.0273 0.0628 0.0798 0.1222 0.1047 0.1889 0.0476 0.1856 0.3837 0.3864 0.2846 0.3980 0.3243 0.3109 0.8693 0.2168 0.3631 0.5952 0.7492 0.2309 1.1596 0.9567 1.6301 0.9403 1.1598 1.8281 2.0061 1.4973 2.0159 0.4143 1.2454 0.5975 1.7695 0.6514 0.6048 1.0663 2.9467 0.7727 2.0269 0.8047 1.4089 2.5168 1.5437 1.6109 1.0145 1.1186 0.9994 0.9563 2.1231 1.3486 1.0595 2.0991 2.7896 2.1237 1.5039 1.5474 6.0059 1.4664 1.3216 4.9357 1.3122 1.3546 1.3996 3.4396 3.9815 6.5397 2.6741 15.9135 6.3105 4.4781 5.1528 5.4700 5.6401 5.7969 6.1243 6.1836 6.2628 6.2869 6.4374 6.4025 6.5096 6.5926 6.9001 7.6322 8.7789 0.1822 1.3540 1.7301 0.8548 0.6838 5.4313 2.1577 4.1772 10.1492 4.1437 5.8380 4.2071 5.1753 12.6508 0.8695 7.8593 2.5600 4.3126 6.9261 10.9467 10.3096 1.4623 1.3323 4.6664 1.9283 11.3690 4.3495 259.1696 5.3158 51.5693 2.5542 79.4879 30.5703 13.3961 4.5481 6.2006 9.7105 2.2109 4.9108 2.1927 7.8392 15.6101 173.4250 4.8792 4.6873 1.5773 28.4903 0.6631 26.5343 299.9405 130.5151 3.0787 21.3871 5.4907 32.3737 138.8248 55.2355 57.2410 10.4871 324.7881 195.9465 89.3891 39.4331 6.2710 169.8688 19.4598 39.3642 24.3990 11.8677 6.2758 16.7591 22.4485 391.9856 420.7357 20.7546 223.2784 64.2794 355.1730 163.1282 24.1445 24.9608 4.9797 8.5898 35.3394 47.1883 10.5235 0.0253 1.8746 2.1384 2.5961 394.5474 89.4758 46.2372 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.04 -0.04 -0.01 0.00 0.02 0.02 -0.03 0.15 0.00 -0.01 -0.09 0.00 -0.03 0.06 -0.01 -0.02 -0.02 0.01 0.05 0.10 0.00 -0.02 0.00 0.00 -0.02 0.05 -0.01 -0.02 0.01 0.01 -0.02 0.01 -0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.08 -0.01 -0.02 -0.07 -0.01 -0.02 -0.08 0.00 0.00 0.04 -0.05 0.10 -0.29 0.01 0.02 0.05 -0.02 -0.02 0.00 0.01 -0.02 0.00 -0.01 -0.02 0.04 0.02 -0.02 0.06 -0.01 -0.03 0.00 -0.03 -0.07 -0.05 -0.02 -0.02 -0.13 0.00 0.17 0.24 0.03 -0.25 0.11 -0.05 0.09 -0.27 -0.04 -0.07 -0.49 -0.10 0.35 -0.36 0.01 0.04 0.15 0.01 0.08 0.09 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