Gaussian 09 GINC-KIMIK2069 CBGUSER 000297248 EM64L-G09RevD.01 21-Apr-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 264.21569999999986 0 1 AuxInfo=1/0/N:16,17,18,19,14,15,12,13,9,11,7,8,10,5,6,2,3,4,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:31SOO1O1NN2C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s8;s6s7;s9s10;s5s7;s1s8;s9;s11;s12;s13;s14;s15s18;s14;s15;s5;s16;s16;s16;s17;s17;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25581.inp" -scrdir="/scratch/" chk=000297248.chk nprocshared=4 mem=3GB #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 000297248 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 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 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 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 (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 2 5 5 5 6 7 7 7 8 8 9 9 10 11 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 2 3 4 13 31 6 12 22 10 8 10 12 9 13 11 14 11 15 16 17 18 20 19 21 23 24 25 26 27 28 19 29 30 1.6986 1.4346 1.4486 1.7114 0.9699 1.3749 1.4139 1.01 1.3409 1.4688 1.4728 1.3902 1.5075 1.3471 1.4432 1.3832 1.4565 1.3792 1.4731 1.4956 1.4142 1.0976 1.4114 1.089 1.0994 1.1043 1.1074 1.1039 1.1029 1.1013 1.3877 1.091 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 2 2 2 3 3 4 1 6 6 12 5 8 8 10 7 7 9 8 8 11 6 6 7 9 9 10 5 5 7 1 1 8 9 9 18 11 11 19 12 12 12 23 23 24 13 13 13 26 26 27 14 14 19 15 15 18 1 1 1 1 1 1 2 5 5 5 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 19 19 19 3 4 13 4 13 13 31 12 22 22 10 10 12 12 9 13 13 11 14 14 7 11 11 10 15 15 7 16 16 8 17 17 18 20 20 19 21 21 23 24 25 24 25 25 26 27 28 27 28 28 19 29 29 18 30 30 105.9755 101.4333 102.4759 119.0472 111.6706 113.8469 114.5979 113.2032 119.4246 127.3722 104.6197 108.9187 146.1767 104.9028 104.677 126.0859 129.136 110.2226 131.8767 117.8963 111.7088 139.3945 108.8597 107.0671 122.7348 130.1735 105.5634 119.9762 134.4513 126.1892 111.9158 121.854 119.5989 123.0854 117.2905 117.9788 121.0988 120.9213 113.8416 110.9833 110.9288 107.0167 106.7563 106.9608 114.4107 111.2217 110.5298 105.7699 106.1762 108.397 121.4692 118.4109 120.1196 120.2608 119.3095 120.4273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 3 4 13 2 2 3 3 4 4 12 22 6 6 22 22 5 5 10 10 12 12 8 8 12 12 8 8 10 10 7 7 13 13 7 7 9 9 8 8 14 14 8 8 11 11 6 6 7 7 9 9 10 10 5 5 5 7 7 7 1 1 1 8 8 8 9 9 20 20 11 11 21 21 14 14 29 29 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 2 2 2 13 13 13 13 13 13 6 6 12 12 12 12 10 10 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 31 31 31 8 17 8 17 8 17 10 10 7 16 7 16 7 11 9 13 9 13 6 11 6 11 5 16 5 16 11 14 11 14 1 17 1 17 10 15 10 15 18 20 18 20 9 15 9 15 19 21 19 21 23 24 25 23 24 25 26 27 28 26 27 28 19 29 19 29 18 30 18 30 15 30 15 30 -98.9151 26.0556 143.9083 -159.5851 22.7205 87.3835 -90.3109 -50.936 131.3696 0.0079 -179.8689 0.2829 -178.7726 -179.8522 1.0923 -0.2893 177.1342 -4.6062 172.0048 176.01 -7.379 -179.1794 2.5923 0.4657 -177.7627 178.975 -2.1712 -0.4218 178.432 5.1416 -174.05 -171.3272 9.4811 -175.7913 1.6903 -0.0193 177.4622 -3.6579 177.9804 175.6611 -2.7006 -178.2705 3.6065 2.5878 -175.5352 -176.7857 1.4107 0.6849 178.8812 0.905 -179.4747 -177.0452 2.5751 -10.2353 110.573 -130.6644 171.0394 -68.1523 50.6103 12.1476 131.9097 -107.6306 -165.6617 -45.8996 74.5601 -0.8411 179.3419 177.3892 -2.4277 0.9556 -179.6082 -178.6654 0.7708 -1.0153 179.5548 178.7986 -0.6313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 186 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 9129 LenP2D= 29792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.90D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00308 0.01001 0.01125 0.01307 0.01423 0.01543 0.01601 0.01642 0.01673 0.01709 0.01762 0.02019 0.02076 0.02093 0.02109 0.02177 0.02213 0.02519 0.03164 0.03683 0.04405 0.07144 0.07302 0.07483 0.07561 0.10490 0.12399 0.14047 0.15709 0.15918 0.15958 0.15991 0.15999 0.16000 0.16024 0.16045 0.16081 0.16151 0.16379 0.17242 0.17450 0.20129 0.21994 0.22707 0.23845 0.24256 0.24489 0.24546 0.24754 0.24965 0.25206 0.27665 0.29870 0.30458 0.32250 0.32927 0.33000 0.33191 0.33376 0.33474 0.33744 0.33814 0.34106 0.34389 0.34721 0.34888 0.35063 0.35504 0.36488 0.36891 0.40917 0.41533 0.41906 0.43297 0.45969 0.46115 0.47322 0.47908 0.49831 0.51394 0.54107 0.54792 0.60245 0.67132 0.88628 0.99097 RFO step: Lambda=-6.93194804D-07. 1 2 3 0.00167852 0.00000217 0.00000000 0.00000168 0.00000030 0.00000030 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 A55 A56 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 D75 D76 D77 3.54542 3.06606 3.05917 3.61895 1.88971 2.64631 2.63597 1.92473 2.56276 2.81047 2.72062 2.67188 2.86472 2.59148 2.72096 2.66808 2.75624 2.65334 2.84426 2.83765 2.67865 2.06086 2.67402 2.06753 2.08787 2.08240 2.08920 2.08449 2.07774 2.08662 2.67194 2.06917 2.06987 1.87986 1.86856 1.66261 2.05527 1.97824 1.97016 1.83160 2.00975 2.06558 2.20781 1.77326 1.89065 2.55220 1.83594 1.83109 2.16038 2.29145 1.90875 2.30288 2.06967 1.98513 2.37341 1.92386 1.87021 2.13127 2.28151 1.82048 2.07751 2.38501 2.07001 1.95765 2.25534 2.08195 2.14563 2.05551 2.06762 2.10079 2.11475 1.92951 1.94359 1.95869 1.87437 1.87081 1.88318 1.94015 1.89506 1.96497 1.88342 1.85733 1.92129 2.11811 2.07487 2.09020 2.09712 2.09418 2.09182 -1.18480 1.04130 3.06404 -2.88961 0.27076 1.44116 -1.68166 -0.95199 2.20837 -0.00688 -3.13903 0.01689 -3.10747 -3.13504 0.02379 -0.00627 3.08710 0.01677 3.13625 3.03157 -0.13213 3.08520 -0.02068 0.01651 -3.08938 -3.03558 0.08406 -0.01870 3.10095 -0.00726 3.06549 -3.12439 -0.05164 2.96310 -0.20093 -0.20693 2.91222 -0.00485 3.11741 -3.08814 0.03412 -3.10287 0.02364 -0.03525 3.09126 -3.07869 0.08452 0.01586 -3.10412 -0.00819 3.14140 3.10903 -0.02457 0.23806 2.32030 -1.84960 -2.87920 -0.79696 1.31633 0.77360 2.84284 -1.30843 -2.34672 -0.27749 1.85443 0.01208 -3.13343 -3.11521 0.02247 -0.01604 3.13809 3.11749 -0.01157 0.01435 -3.13976 -3.12329 0.00578 0.00032 -0.00036 -0.00023 0.00014 -0.00003 0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00004 0.00001 -0.00004 -0.00010 -0.00004 -0.00003 -0.00001 -0.00001 0.00004 0.00002 -0.00003 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00007 0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00003 0.00003 0.00002 0.00006 -0.00007 0.00001 0.00004 -0.00001 -0.00002 -0.00004 -0.00005 0.00006 -0.00001 0.00002 0.00013 -0.00015 0.00002 -0.00004 0.00002 0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00007 0.00009 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00005 -0.00006 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00004 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00005 -0.00002 0.00005 0.00002 0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00001 0.00003 0.00022 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00008 0.00000 0.00004 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00011 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00008 -0.00005 0.00015 -0.00016 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00006 -0.00002 -0.00001 -0.00002 0.00005 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 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0.00000 -0.00006 -0.00012 -0.00005 -0.00002 -0.00001 0.00001 0.00009 -0.00001 -0.00002 0.00006 0.00000 -0.00001 -0.00003 0.00001 0.00004 -0.00003 -0.00015 0.00004 0.00002 0.00000 -0.00001 -0.00037 0.00026 -0.00002 0.00000 0.00051 -0.00041 -0.00002 0.00017 -0.00007 -0.00010 -0.00018 -0.00008 0.00004 0.00002 0.00005 0.00018 -0.00024 0.00000 -0.00001 0.00004 0.00009 -0.00015 0.00005 -0.00002 0.00001 0.00002 -0.00011 0.00000 0.00013 -0.00013 0.00016 -0.00003 -0.00004 -0.00012 0.00016 -0.00003 -0.00004 0.00007 -0.00002 0.00020 -0.00019 -0.00006 0.00004 0.00004 0.00013 -0.00004 -0.00022 0.00009 0.00001 0.00005 0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00207 -0.00214 -0.00252 -0.00135 -0.00158 -0.00106 -0.00129 -0.00118 -0.00140 -0.00056 -0.00041 0.00060 -0.00033 0.00043 -0.00049 0.00030 0.00025 0.00014 -0.00036 -0.00016 -0.00067 -0.00013 -0.00009 0.00004 0.00008 -0.00006 0.00112 -0.00036 0.00082 -0.00015 0.00037 0.00040 0.00093 0.00052 0.00080 -0.00012 0.00015 0.00010 0.00034 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2.06986 1.87947 1.86884 1.66268 2.05522 1.97890 1.96960 1.83156 2.00993 2.06552 2.20770 1.77309 1.89055 2.55229 1.83595 1.83113 2.16055 2.29125 1.90875 2.30289 2.06969 1.98522 2.37325 1.92394 1.87019 2.13130 2.28151 1.82038 2.07749 2.38516 2.06970 1.95783 2.25549 2.08191 2.14555 2.05563 2.06760 2.10076 2.11480 1.92948 1.94380 1.95853 1.87434 1.87078 1.88322 1.94033 1.89503 1.96473 1.88350 1.85736 1.92129 2.11814 2.07481 2.09023 2.09711 2.09418 2.09183 -1.18842 1.03755 3.05978 -2.89242 0.26692 1.43857 -1.68527 -0.95461 2.20474 -0.00740 -3.13975 0.01732 -3.10797 -3.13440 0.02350 -0.00587 3.08755 0.01718 3.13688 3.03186 -0.13163 3.08497 -0.02095 0.01633 -3.08958 -3.03559 0.08523 -0.01884 3.10199 -0.00768 3.06592 -3.12506 -0.05146 2.96352 -0.19929 -0.20622 2.91415 -0.00458 3.11801 -3.08859 0.03400 -3.10374 0.02253 -0.03520 3.09106 -3.07874 0.08409 0.01586 -3.10449 -0.00805 3.14146 3.10958 -0.02409 0.23751 2.31982 -1.84998 -2.88106 -0.79876 1.31463 0.77474 2.84415 -1.30729 -2.34673 -0.27732 1.85443 0.01209 -3.13334 -3.11496 0.02279 -0.01611 3.13801 3.11749 -0.01157 0.01435 -3.13976 -3.12337 0.00571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000357 0.000052 0.008275 0.001678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.282501e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 5 5 5 6 7 7 7 8 8 9 9 10 11 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 2 3 4 13 31 6 12 22 10 8 10 12 9 13 11 14 11 15 16 17 18 20 19 21 23 24 25 26 27 28 19 29 30 1.8762 1.6225 1.6188 1.9151 1.0 1.4004 1.3949 1.0185 1.3562 1.4872 1.4397 1.4139 1.5159 1.3713 1.4399 1.4119 1.4585 1.4041 1.5051 1.5016 1.4175 1.0906 1.415 1.0941 1.1049 1.102 1.1056 1.1031 1.0995 1.1042 1.4139 1.095 1.0953 -DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-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 = -0.0001|-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 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 A55 A56 2 2 2 3 3 4 1 6 6 12 5 8 8 10 7 7 9 8 8 11 6 6 7 9 9 10 5 5 7 1 1 8 9 9 18 11 11 19 12 12 12 23 23 24 13 13 13 26 26 27 14 14 19 15 15 18 1 1 1 1 1 1 2 5 5 5 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 19 19 19 3 4 13 4 13 13 31 12 22 22 10 10 12 12 9 13 13 11 14 14 7 11 11 10 15 15 7 16 16 8 17 17 18 20 20 19 21 21 23 24 25 24 25 25 26 27 28 27 28 28 19 29 29 18 30 30 107.7079 107.0607 95.2605 117.7582 113.345 112.8819 104.9427 115.1504 118.349 126.498 101.6001 108.3265 146.2301 105.1918 104.9138 123.7808 131.2905 109.3632 131.9451 118.5831 113.7395 135.9864 110.2289 107.155 122.113 130.7206 104.306 119.0323 136.6512 118.6028 112.1652 129.2214 119.2869 122.9356 117.7721 118.4661 120.3662 121.1661 110.553 111.3598 112.2247 107.3935 107.1897 107.8981 111.1623 108.5791 112.5844 107.912 106.4172 110.0819 121.3586 118.8815 119.7595 120.1562 119.9877 119.8522 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D75 D76 3 4 13 2 2 3 3 4 4 12 22 6 6 22 22 5 5 10 10 12 12 8 8 12 12 8 8 10 10 7 7 13 13 7 7 9 9 8 8 14 14 8 8 11 11 6 6 7 7 9 9 10 10 5 5 5 7 7 7 1 1 1 8 8 8 9 9 20 20 11 11 21 21 14 14 29 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 2 2 2 13 13 13 13 13 13 6 6 12 12 12 12 10 10 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 31 31 31 8 17 8 17 8 17 10 10 7 16 7 16 7 11 9 13 9 13 6 11 6 11 5 16 5 16 11 14 11 14 1 17 1 17 10 15 10 15 18 20 18 20 9 15 9 15 19 21 19 21 23 24 25 23 24 25 26 27 28 26 27 28 19 29 19 29 18 30 18 30 15 30 15 -67.8838 59.6623 175.5563 -165.5622 15.5132 82.5725 -96.3521 -54.545 126.5304 -0.3945 -179.8534 0.9679 -178.0447 -179.6245 1.3629 -0.3593 176.8776 0.9609 179.6939 173.6964 -7.5706 176.7692 -1.185 0.946 -177.0082 -173.926 4.8162 -1.0712 177.6711 -0.4161 175.6394 -179.0145 -2.959 169.7731 -11.5125 -11.8565 166.8579 -0.2776 178.6146 -176.9373 1.9549 -177.7813 1.3545 -2.0197 177.1161 -176.3957 4.8424 0.9087 -177.8532 -0.4692 179.989 178.1341 -1.4077 13.6401 132.9435 -105.9741 -164.966 -45.6626 75.4199 44.3243 162.8825 -74.9675 -134.457 -15.8988 106.2512 0.6919 -179.5325 -178.4883 1.2873 -0.9192 179.7993 178.6188 -0.6627 0.8224 -179.895 -178.9513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.21569999999986 AuxInfo=1/0/N:16,17,18,19,14,15,12,13,9,11,7,8,10,5,6,2,3,4,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:31SOO1O1NN2C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s8;s6s7;s9s10;s5s7;s1s8;s9;s11;s12;s13;s14;s15s18;s14;s15;s5;s16;s16;s16;s17;s17;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.698579 0.000000 1.434586 2.506896 0.000000 1.448586 2.441119 2.484839 0.000000 6.321051 7.176650 6.909851 6.912646 0.000000 6.319674 7.440019 6.846206 6.730187 1.374906 0.000000 4.119813 5.123669 4.782888 4.699981 2.233070 2.329856 0.000000 2.732450 3.946006 3.471017 3.268852 3.699879 3.594754 1.468768 0.000000 3.315883 4.832517 3.872155 3.366377 4.285401 3.669946 2.356211 1.507469 0.000000 5.090517 6.327290 5.631499 5.440405 2.149225 1.340938 1.472789 2.393556 2.331958 0.000000 4.714745 6.183464 5.179006 4.794047 3.604503 2.623901 2.382676 2.420638 1.443236 1.456453 0.000000 5.139856 5.843822 5.799449 5.846651 1.413922 2.328389 1.390197 2.735423 3.743084 2.270438 3.563700 0.000000 1.711412 2.658963 2.607720 2.651777 4.656160 4.805240 2.510551 1.347134 2.578898 3.692764 3.726111 3.433650 0.000000 3.312845 4.921504 3.749353 2.911574 5.651795 4.939890 3.721152 2.639990 1.383214 3.628636 2.421620 5.109014 3.285577 0.000000 5.746813 7.304905 6.095795 5.620391 4.595596 3.369158 3.735620 3.737854 2.477438 2.571956 1.379161 4.820806 4.988920 2.837427 0.000000 5.525782 5.816363 6.213953 6.381891 2.500144 3.700647 2.640296 3.649712 4.925348 3.737266 4.971602 1.473140 3.865974 6.230024 6.266836 0.000000 2.660187 2.717013 3.399911 3.776703 4.721263 5.270543 3.002944 2.485630 3.935005 4.433257 4.865005 3.327739 1.495633 4.771697 6.208473 3.153328 0.000000 4.668081 6.282448 4.939493 4.127411 6.333011 5.367322 4.704754 3.881634 2.417802 4.193094 2.757952 6.060139 4.674199 1.414236 2.427381 7.318300 6.148116 0.000000 5.712168 7.334604 5.976365 5.329142 5.908751 4.744143 4.719052 4.308192 2.822021 3.801128 2.391810 5.951988 5.367676 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0.92597 0.81552 0.12057 0.23608 0.23268 1.17430 0.81374 0.75527 0.41530 0.90100 0.93841 0.79019 -0.28647 -0.09133 0.20093 1.17436 0.81395 0.75871 0.32376 0.82268 0.93026 0.81487 -0.03097 -0.09135 0.18770 1.17413 0.81378 0.73386 0.61393 0.85013 0.93832 0.89709 -0.04486 0.03645 0.23203 1.17434 0.81392 0.75298 0.58186 0.97231 0.92312 0.73820 0.18086 -0.02052 0.21382 1.17432 0.81399 0.75006 0.56999 0.95090 0.92660 0.76417 0.21698 0.08105 0.22982 1.17412 0.81431 0.72150 0.72239 0.94735 0.87548 0.93881 0.22434 0.13967 0.22797 1.17413 0.81425 0.72141 0.73219 0.96528 0.85424 0.93171 0.19355 0.13481 0.21739 1.17438 0.81408 0.75468 0.52267 0.93462 0.92682 0.75965 0.07410 0.08557 0.23956 1.17440 0.81410 0.75696 0.52297 0.92194 0.94694 0.74668 -0.04131 0.14523 0.23386 0.50516 0.19575 0.51648 0.20824 0.49499 0.17619 0.51050 0.26243 0.50662 0.24026 0.50798 0.24870 0.50322 0.19836 0.51259 0.27238 0.50881 0.24837 0.51739 0.24717 0.51838 0.24506 0.47382 0.12069 -3.6269 -3.7555 -1.6067 5.4625 -114.7782 -95.7786 -126.1201 9.4941 -7.1234 3.0949 -2.5526 16.4470 -13.8944 9.4941 -7.1234 3.0949 -98.6748 71.1822 -14.1580 -50.8029 -44.2667 -35.5771 -36.1661 8.0739 -6.6418 13.5046 -3309.5966 -2713.9716 -268.9801 208.8127 -153.1950 195.7911 25.5964 -22.6523 39.3358 -954.2064 -716.8198 -566.7099 74.8267 -30.2034 34.9363 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 0 264.21569999999986 AuxInfo=1/0/N:16,17,18,19,14,15,12,13,9,11,7,8,10,5,6,2,3,4,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:31SOO1O1NN2C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s8;s6s7;s9s10;s5s7;s1s8;s9;s11;s12;s13;s14;s15s18;s14;s15;s5;s16;s16;s16;s17;s17;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.876154 0.000000 1.622491 2.829172 0.000000 1.618845 2.814737 2.774840 0.000000 6.447606 7.270560 7.307987 6.884607 0.000000 6.436307 7.577506 7.167593 6.709304 1.400369 0.000000 4.260226 5.265899 5.108869 4.794324 2.218000 2.341771 0.000000 2.839473 4.101695 3.679418 3.440559 3.701609 3.612831 1.487237 0.000000 3.345147 5.010629 3.845470 3.530052 4.293154 3.679648 2.381272 1.515944 0.000000 5.162729 6.440424 5.854333 5.447348 2.136337 1.356154 1.439691 2.372990 2.332262 0.000000 4.754768 6.336104 5.247092 4.844468 3.592119 2.609894 2.377431 2.412205 1.439872 1.458537 0.000000 5.317563 5.965731 6.250454 5.907524 1.394897 2.359474 1.413897 2.776147 3.790956 2.266862 3.580720 0.000000 1.915066 2.801120 2.960152 2.949416 4.645208 4.832901 2.522001 1.371350 2.631028 3.685855 3.755795 3.445571 0.000000 3.273356 5.132444 3.387204 3.214967 5.690592 4.974097 3.775883 2.674474 1.411889 3.661983 2.451920 5.188944 3.365085 0.000000 5.778267 7.487039 6.080961 5.670474 4.597528 3.353118 3.752424 3.753758 2.488799 2.602073 1.404085 4.854905 5.049117 2.862510 0.000000 5.787221 5.964727 6.802351 6.509528 2.499775 3.751543 2.712840 3.751195 5.029012 3.767422 5.031127 1.505115 3.926370 6.370713 6.341157 0.000000 2.844683 2.731126 3.791323 4.038096 4.882717 5.453650 3.157799 2.596086 4.032585 4.550058 4.975074 3.511099 1.501620 4.847195 6.336110 3.387520 0.000000 4.626240 6.496575 4.562827 4.347478 6.364377 5.387530 4.751311 3.912948 2.441454 4.231644 2.794665 6.130707 4.756790 1.417478 2.451876 7.445499 6.232650 0.000000 5.714857 7.546760 5.786776 5.449877 5.920115 4.736866 4.750958 4.337102 2.844087 3.833969 2.422345 6.002373 5.450279 2.468683 1.415029 7.440932 6.868281 1.413929 0.000000 2.584549 4.452334 2.484160 2.572652 6.444893 5.880716 4.366123 3.025658 2.203876 4.534546 3.464693 5.753696 3.262276 1.090561 3.951404 6.768574 4.693430 2.153871 3.435319 0.000000 6.806909 8.465284 7.140616 6.696316 4.586702 3.212698 4.270884 4.581932 3.477581 2.913267 2.172939 5.145807 5.928318 3.956450 1.094092 6.649751 7.120129 3.450210 2.191294 5.045268 0.000000 7.401444 8.114846 8.282354 7.839880 1.018522 2.086375 3.211506 4.696958 5.306248 3.098581 4.536569 2.161762 5.568073 6.698997 5.430030 2.776148 5.647274 7.326445 6.795619 7.463101 5.270842 0.000000 6.842391 6.984013 7.894203 7.467644 2.590378 3.973340 3.533389 4.723465 5.895773 4.329071 5.701929 2.157242 4.994810 7.274280 6.923325 1.104852 4.460926 8.263852 8.121074 7.746032 7.083077 2.446791 0.000000 5.347757 5.290485 6.532820 5.983823 3.304574 4.435016 3.035636 3.743825 5.125236 4.245933 5.352810 2.165147 3.636632 6.382756 6.707469 1.101958 2.953288 7.552353 7.696992 6.653582 7.126548 3.655853 1.778458 0.000000 5.912677 5.975168 6.736683 6.872811 3.159599 4.359830 3.193796 4.072201 5.403253 4.308048 5.506193 2.178624 4.069253 6.686172 6.824174 1.105557 3.280860 7.805477 7.873065 7.004200 7.168924 3.401813 1.779027 1.784764 0.000000 2.910331 2.458650 3.486198 4.345773 5.824199 6.367300 4.082147 3.372508 4.670094 5.423097 5.724025 4.471271 2.160455 5.275665 7.031474 4.272894 1.103066 6.669395 7.434317 4.943483 7.865362 6.575219 5.333387 3.887741 3.939714 0.000000 3.793731 3.822758 4.594033 4.957630 4.160814 4.896177 2.782191 2.734671 4.213113 4.190673 4.884359 2.800842 2.125047 5.234795 6.269335 2.532984 1.099494 6.542945 6.986191 5.270253 6.928830 4.840413 3.612531 2.371627 2.244185 1.780914 0.000000 3.203097 2.615401 4.417061 4.108691 5.249021 5.930561 3.711252 3.251784 4.680854 5.112446 5.599580 3.870741 2.178910 5.487237 6.966284 3.490053 1.104191 6.873975 7.512907 5.300808 7.730994 5.935316 4.451490 2.732236 3.555264 1.767619 1.806058 0.000000 5.022193 6.879024 4.738926 4.628968 7.455293 6.479546 5.785594 4.827352 3.427930 5.324363 3.889590 7.180349 5.499698 2.169674 3.441785 8.456642 6.974954 1.094958 2.176018 2.454599 4.354663 8.420465 9.305367 8.512073 8.785141 7.303742 7.382776 7.601459 0.000000 6.718916 8.568325 6.699956 6.365958 6.776364 5.506675 5.784998 5.431046 3.939272 4.761447 3.419301 6.985611 6.540204 3.455440 2.179771 8.449251 7.961774 2.177322 1.095329 4.324862 2.528761 7.591596 9.079689 8.737646 8.891577 8.511621 8.070008 8.604784 2.502645 0.000000 2.342535 0.999990 3.016917 2.936783 8.204997 8.445128 6.161894 4.918765 5.652948 7.266092 7.029508 6.923107 3.684868 5.559935 8.090562 6.949774 3.729465 6.849030 8.002031 4.745418 9.106620 9.064980 7.958159 6.246813 6.973011 3.381561 4.819010 3.571048 7.088382 8.974502 0.000000 0.4423207 0.3100063 0.1920593 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= 218 218 218 218 218 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 9063 LenP2D= 29395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.98D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 218 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1233.78566661365 -1233.75663678230 0.029029831357 -1234.17097988675 -0.414343104454 -1234.22166401661 -0.050684129858 -1234.37959801252 -0.157933995916 -1234.38679207080 -0.007194058272 -1234.39205233736 -0.005260266566 -1234.39253133776 -0.000479000393 -1234.39260960754 -0.000078269789 -1234.39261167919 -0.000002071645 -1234.39251352953 0.000098149655 -1234.39251297564 0.000000553891 -1234.39251384596 -0.000000870316 -1234.39251397307 -0.000000127114 -1234.39251400276 -0.000000029688 -1234.39251400463 -0.000000001869 -1234.39251400475 -0.000000000117 -1234.39251400478 -0.000000000028 -1234.39251400 18 1.231471631969e+03 -6.072527832626e+03 2.018872795638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42692246e+00 -1.47752454e+00 -6.32118011e-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 16 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 -0.052019678 -0.074344164 -0.045116067 -0.000946755 -0.063933001 -0.000610185 0.054986900 0.032865365 0.188830364 0.051995269 0.123799499 -0.131126019 0.026127873 -0.008444040 -0.001598616 -0.016037033 0.023586392 0.001365244 -0.008442112 0.019785916 0.002821638 -0.011070631 0.026705512 -0.003819006 -0.015245817 -0.006037107 0.001698912 0.017333230 -0.025618455 -0.001791414 -0.003719284 -0.018075305 -0.000031444 -0.017358440 0.002486303 0.003567579 -0.042195377 -0.043024941 -0.001830309 0.023500246 0.010172856 -0.001353643 -0.003331178 0.013348354 0.000338482 0.004061302 -0.021561386 0.000110725 -0.002240761 -0.020108767 0.008575916 0.014210051 -0.000605643 -0.001384352 -0.012899685 0.010176541 0.001840033 -0.005158913 0.000485605 0.000498925 -0.003214108 0.000592515 0.000166547 -0.006001685 -0.003336495 0.000012752 -0.004492989 0.001684622 0.000342509 0.000075466 -0.001480437 -0.000384477 -0.007295120 -0.001220390 -0.004073383 -0.000752069 0.003882419 -0.001883957 0.003327591 0.004782552 -0.001000830 -0.000837612 -0.001623054 -0.002035815 0.001885807 0.002077626 -0.000453374 0.000000789 0.003995950 -0.000160138 0.015754722 0.008985156 -0.011516598 0.188830364 0.032918923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1234.48215463841 -1234.48220579788 -0.000051159475 -1234.48219737498 0.000008422907 -1234.48220630166 -0.000008926680 -1234.48227866216 -0.000072360504 -1234.48227637975 0.000002282412 -1234.48227904372 -0.000002663973 -1234.48227889377 0.000000149951 -1234.48227909904 -0.000000205270 -1234.48227910707 -0.000000008028 -1234.48227910793 -0.000000000864 -1234.48227910810 -0.000000000168 -1234.48227910815 -0.000000000049 -1234.48227910812 0.000000000029 -1234.48227911 14 1.229518971976e+03 -5.980753596593e+03 1.974648534733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 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 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 -88.315175 -18.801743 -18.781660 -18.781451 -14.086321 -14.039754 -9.980691 -9.977751 -9.967466 -9.940466 -9.933889 -9.932808 -9.928539 -9.927738 -9.921785 -9.915746 -9.914640 -9.914091 -9.911885 -7.905727 -5.925122 -5.924685 -5.922741 -0.999507 -0.975439 -0.917847 -0.893988 -0.822608 -0.783244 -0.770036 -0.747219 -0.706801 -0.687967 -0.672289 -0.651885 -0.647689 -0.602542 -0.568746 -0.545664 -0.520141 -0.496657 -0.484671 -0.477059 -0.465035 -0.445539 -0.433915 -0.429396 -0.419591 -0.412336 -0.404705 -0.393228 -0.389137 -0.387848 -0.385687 -0.380000 -0.371899 -0.366861 -0.354041 -0.349276 -0.321688 -0.309661 -0.301874 -0.285261 -0.272250 -0.269996 -0.260425 -0.253579 -0.251534 -0.245550 -0.233197 -0.215744 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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 -88.31518 -18.80174 -18.78166 -18.78145 -14.08632 -14.03975 -9.98069 -9.97775 -9.96747 -9.94047 -9.93389 -9.93281 -9.92854 -9.92774 -9.92178 -9.91575 -9.91464 -9.91409 -9.91189 -7.90573 -5.92512 -5.92468 -5.92274 -0.99951 -0.97544 -0.91785 -0.89399 -0.82261 -0.78324 -0.77004 -0.74722 -0.70680 -0.68797 -0.67229 -0.65189 -0.64769 -0.60254 -0.56875 -0.54566 -0.52014 -0.49666 -0.48467 -0.47706 -0.46503 -0.44554 -0.43391 -0.42940 -0.41959 -0.41234 -0.40470 -0.39323 -0.38914 -0.38785 -0.38569 -0.38000 -0.37190 -0.36686 -0.35404 -0.34928 -0.32169 -0.30966 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74110 1.22728 0.97886 1.00423 1.15561 0.59656 1.79808 1.79464 1.79648 0.20952 0.21029 0.20801 0.70607 0.65468 0.70442 0.53678 0.47931 0.28524 1.13262 0.85923 0.96290 0.95652 1.04742 0.99202 1.30673 0.31914 0.41800 0.56428 1.13289 0.85887 0.98236 1.01726 1.14920 1.13988 0.96283 0.46112 0.44656 0.35298 1.13289 0.85886 0.98331 1.01709 1.22808 1.10566 0.91950 0.50175 0.42433 0.32625 1.15929 0.83100 0.84188 0.73422 1.00472 0.92146 1.13744 0.20234 0.15553 0.44640 1.16005 0.82999 0.90882 0.81495 1.06344 0.83425 0.92066 0.18540 -0.00689 0.28880 1.17421 0.81388 0.73981 0.47598 0.88706 0.89946 0.86269 0.05760 0.00245 0.26330 1.17442 0.81371 0.75707 0.44250 0.89251 0.91633 0.76596 -0.26344 -0.16557 0.19050 1.17434 0.81375 0.74789 0.49223 0.92660 0.86978 0.80444 -0.14383 -0.16329 0.23572 1.17431 0.81373 0.76299 0.40822 0.86427 0.92933 0.81548 0.09897 0.22349 0.23546 1.17432 0.81377 0.75415 0.43328 0.90134 0.93229 0.78451 -0.26570 -0.08956 0.20726 1.17438 0.81398 0.75677 0.34657 0.82225 0.91521 0.81550 -0.04160 -0.08540 0.18762 1.17450 0.81371 0.73835 0.72378 0.75000 0.90943 0.86281 0.01249 0.00855 0.24388 1.17437 0.81395 0.75487 0.57084 0.95898 0.91707 0.73930 0.16063 0.00149 0.21970 1.17435 0.81402 0.75035 0.57209 0.94923 0.91537 0.75901 0.21004 0.07654 0.23288 1.17416 0.81433 0.72189 0.72493 0.94474 0.86200 0.93877 0.24072 0.14580 0.22766 1.17416 0.81426 0.72491 0.73355 0.95614 0.84743 0.94010 0.17839 0.13486 0.22807 1.17441 0.81411 0.75518 0.53398 0.92912 0.92070 0.75470 0.07172 0.07782 0.24582 1.17443 0.81413 0.75692 0.53252 0.91398 0.94282 0.74123 -0.03763 0.14323 0.24126 0.51417 0.21098 0.51407 0.21523 0.49209 0.17841 0.50881 0.26491 0.50722 0.22845 0.50661 0.24131 0.50270 0.22246 0.51168 0.24255 0.50414 0.23228 0.51498 0.25084 0.51546 0.25037 0.47530 0.14840 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 S 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 0.912855 -0.558868 -0.503941 -0.497736 -0.434268 0.000522 -0.176453 0.476012 0.242366 -0.326243 0.354332 0.294717 -0.237497 -0.311210 -0.453869 -0.795000 -0.731875 -0.277555 -0.222894 0.274851 0.270702 0.329499 0.226284 0.264333 0.252082 0.274839 0.245776 0.263578 0.234188 0.234175 0.376300 0.00000 -1.55686391e+00 -1.67257273e+00 1.46513476e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9572 -4.2513 0.3724 5.8199 -114.0751 -93.8587 -128.1356 8.2430 -1.4176 1.0154 -2.0520 18.1644 -16.1125 8.2430 -1.4176 1.0154 -103.8441 63.8852 32.6596 -49.2323 -59.6028 -12.7940 -41.1653 4.0645 10.3566 6.2118 -3447.0900 -2734.9894 -317.5673 138.9439 -25.8890 176.8355 -27.3175 103.5364 -28.2419 -964.0958 -766.8669 -585.6115 44.8447 25.3621 24.2259 0 -1234.4822791 3.963E-9 9.669E-5 -1.5255947,13.5048148,-11.9792201,6.1284705,-1.0539845,0.7549155 C01 [X(C13H12N2O3S1)] -1.5568639 -1.6725727 0.1465135 @ 0.000181324 0.000609518 0.000132668 0.000170465 -0.000282631 0.000016516 -0.000128458 -0.000169239 -0.000289140 -0.000048748 -0.000118710 0.000193826 -0.000002866 -0.000026614 0.000116394 -0.000028998 0.000082552 -0.000101166 -0.000013770 -0.000023549 0.000057388 -0.000007687 -0.000095448 0.000022417 0.000003400 -0.000002351 0.000007589 0.000023395 -0.000018342 -0.000007466 0.000019199 0.000019001 0.000070697 0.000065020 0.000011693 -0.000129055 -0.000161865 0.000107054 -0.000063036 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AuxInfo=1/0/N:16,17,18,19,14,15,12,13,9,11,7,8,10,5,6,2,3,4,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:31SOO1O1NN2C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s8;s6s7;s9s10;s5s7;s1s8;s9;s11;s12;s13;s14;s15s18;s14;s15;s5;s16;s16;s16;s17;s17;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000297248 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.21569999999986 0 1 AuxInfo=1/0/N:16,17,18,19,14,15,12,13,9,11,7,8,10,5,6,2,3,4,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:31SOO1O1NN2C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s8;s6s7;s9s10;s5s7;s1s8;s9;s11;s12;s13;s14;s15s18;s14;s15;s5;s16;s16;s16;s17;s17;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26609.inp" -scrdir="/scratch/" chk=000297248-Freq.chk nprocshared=4 mem=3GB #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 000297248 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 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 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 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 (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| 0.000607 0.000101 0.102483 0.026368 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.121703e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1542.1038568261 222 516 222 72 72 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 31 31 31 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 0 264.21569999999986 AuxInfo=1/0/N:16,17,18,19,14,15,12,13,9,11,7,8,10,5,6,2,3,4,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:31SOO1O1NN2C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s8;s6s7;s9s10;s5s7;s1s8;s9;s11;s12;s13;s14;s15s18;s14;s15;s5;s16;s16;s16;s17;s17;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.876154 0.000000 1.622491 2.829173 0.000000 1.618845 2.814737 2.774839 0.000000 6.447607 7.270560 7.307987 6.884607 0.000000 6.436307 7.577505 7.167592 6.709303 1.400368 0.000000 4.260226 5.265899 5.108869 4.794323 2.218000 2.341771 0.000000 2.839474 4.101695 3.679418 3.440559 3.701609 3.612830 1.487237 0.000000 3.345147 5.010630 3.845470 3.530051 4.293154 3.679647 2.381272 1.515944 0.000000 5.162729 6.440424 5.854333 5.447347 2.136337 1.356154 1.439691 2.372989 2.332262 0.000000 4.754768 6.336105 5.247092 4.844468 3.592119 2.609893 2.377431 2.412205 1.439872 1.458537 0.000000 5.317564 5.965732 6.250455 5.907524 1.394896 2.359474 1.413897 2.776147 3.790957 2.266862 3.580720 0.000000 1.915066 2.801120 2.960152 2.949416 4.645208 4.832901 2.522001 1.371350 2.631028 3.685854 3.755795 3.445572 0.000000 3.273356 5.132444 3.387204 3.214967 5.690591 4.974096 3.775882 2.674473 1.411888 3.661982 2.451919 5.188943 3.365084 0.000000 5.778267 7.487039 6.080960 5.670473 4.597527 3.353117 3.752424 3.753757 2.488799 2.602072 1.404085 4.854904 5.049117 2.862510 0.000000 5.787222 5.964727 6.802352 6.509528 2.499775 3.751543 2.712840 3.751196 5.029012 3.767422 5.031127 1.505115 3.926371 6.370712 6.341156 0.000000 2.844683 2.731126 3.791323 4.038096 4.882718 5.453650 3.157799 2.596087 4.032585 4.550058 4.975074 3.511100 1.501620 4.847194 6.336110 3.387521 0.000000 4.626240 6.496575 4.562826 4.347477 6.364376 5.387530 4.751311 3.912948 2.441453 4.231643 2.794665 6.130707 4.756790 1.417478 2.451876 7.445499 6.232650 0.000000 5.714857 7.546761 5.786776 5.449877 5.920115 4.736866 4.750958 4.337102 2.844087 3.833969 2.422345 6.002373 5.450279 2.468683 1.415030 7.440932 6.868281 1.413929 0.000000 2.584550 4.452335 2.484160 2.572652 6.444893 5.880716 4.366123 3.025658 2.203876 4.534546 3.464693 5.753697 3.262276 1.090562 3.951404 6.768574 4.693430 2.153871 3.435318 0.000000 6.806909 8.465284 7.140616 6.696316 4.586702 3.212699 4.270884 4.581932 3.477581 2.913267 2.172939 5.145807 5.928318 3.956450 1.094092 6.649751 7.120129 3.450209 2.191294 5.045268 0.000000 7.401445 8.114846 8.282355 7.839880 1.018523 2.086375 3.211506 4.696958 5.306249 3.098581 4.536570 2.161762 5.568074 6.698997 5.430030 2.776147 5.647274 7.326445 6.795620 7.463101 5.270842 0.000000 6.842392 6.984013 7.894204 7.467644 2.590379 3.973341 3.533389 4.723466 5.895774 4.329072 5.701929 2.157243 4.994810 7.274280 6.923325 1.104852 4.460927 8.263852 8.121075 7.746033 7.083077 2.446792 0.000000 5.347757 5.290484 6.532820 5.983823 3.304574 4.435015 3.035635 3.743825 5.125236 4.245933 5.352810 2.165148 3.636632 6.382755 6.707469 1.101958 2.953288 7.552352 7.696992 6.653582 7.126548 3.655853 1.778458 0.000000 5.912677 5.975168 6.736684 6.872811 3.159599 4.359830 3.193796 4.072201 5.403253 4.308048 5.506193 2.178624 4.069253 6.686171 6.824173 1.105557 3.280860 7.805476 7.873065 7.004200 7.168923 3.401813 1.779027 1.784764 0.000000 2.910330 2.458649 3.486198 4.345772 5.824199 6.367300 4.082146 3.372508 4.670094 5.423097 5.724025 4.471272 2.160455 5.275664 7.031473 4.272895 1.103065 6.669395 7.434317 4.943483 7.865361 6.575220 5.333387 3.887740 3.939714 0.000000 3.793731 3.822758 4.594033 4.957630 4.160814 4.896177 2.782191 2.734672 4.213114 4.190674 4.884360 2.800842 2.125047 5.234795 6.269335 2.532984 1.099494 6.542945 6.986191 5.270253 6.928830 4.840413 3.612531 2.371627 2.244185 1.780915 0.000000 3.203098 2.615401 4.417061 4.108691 5.249021 5.930560 3.711251 3.251785 4.680855 5.112446 5.599580 3.870741 2.178910 5.487237 6.966284 3.490053 1.104191 6.873976 7.512907 5.300809 7.730994 5.935316 4.451491 2.732236 3.555263 1.767618 1.806057 0.000000 5.022193 6.879025 4.738926 4.628968 7.455293 6.479545 5.785593 4.827352 3.427929 5.324362 3.889589 7.180349 5.499697 2.169674 3.441784 8.456642 6.974954 1.094958 2.176017 2.454599 4.354662 8.420464 9.305367 8.512073 8.785141 7.303741 7.382776 7.601460 0.000000 6.718916 8.568325 6.699955 6.365957 6.776363 5.506674 5.784997 5.431045 3.939271 4.761447 3.419300 6.985610 6.540204 3.455439 2.179771 8.449250 7.961773 2.177322 1.095328 4.324861 2.528760 7.591596 9.079689 8.737646 8.891576 8.511620 8.070008 8.604784 2.502644 0.000000 2.342534 0.999990 3.016917 2.936782 8.204996 8.445128 6.161893 4.918765 5.652948 7.266091 7.029508 6.923107 3.684867 5.559934 8.090562 6.949774 3.729465 6.849030 8.002031 4.745418 9.106619 9.064980 7.958159 6.246812 6.973011 3.381560 4.819009 3.571048 7.088381 8.974502 0.000000 C13H12N2O3S 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 0 264.21569999999986 AuxInfo=1/0/N:16,17,18,19,14,15,12,13,9,11,7,8,10,5,6,2,3,4,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:31SOO1O1NN2C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s8;s6s7;s9s10;s5s7;s1s8;s9;s11;s12;s13;s14;s15s18;s14;s15;s5;s16;s16;s16;s17;s17;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4423207 0.3100063 0.1920593 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= 10153 NPrTT= 51794 LenC2= 9063 LenP2D= 29395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.98D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 218 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1233.81839477545 -1233.35388098067 0.464513794780 -1233.58817516954 -0.234294188873 -1233.28574832216 0.302426847384 -1234.33822136731 -1.052473045156 -1234.22820821631 0.110013151003 -1234.46569301241 -0.237484796096 -1234.47483000209 -0.009136989681 -1234.48120157368 -0.006371571596 -1234.48215393484 -0.000952361153 -1234.48222963267 -0.000075697837 -1234.48223789641 -0.000008263738 -1234.48223332870 0.000004567711 -1234.48223230901 0.000001019695 -1234.48223371506 -0.000001406052 -1234.48223359442 0.000000120643 -1234.48223391271 -0.000000318299 -1234.48223392473 -0.000000012011 -1234.48223392523 -0.000000000503 -1234.48223392550 -0.000000000268 -1234.48223392548 0.000000000020 -1234.48223392550 -0.000000000027 -1234.48223393 22 1.229519313652e+03 -5.980754544767e+03 1.974649140363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921873. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 7.70D+02 1.65D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 3.49D+02 4.30D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 1.65D+00 1.99D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 2.14D-03 5.09D-03. 76 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 3.57D-07 4.37D-05. 18 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 5.94D-11 6.11D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 6.97D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 469 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.612 3.358 256.505 4.613 0.286 99.495 549.324 16.007 552.759 28.232 1.686 235.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2296.600S 2018-04-21T16:37:11.000+02:00 -88.31517 -18.80173 -18.78165 -18.78143 -14.08631 -14.03976 -9.98068 -9.97773 -9.96745 -9.94047 -9.93389 -9.93280 -9.92854 -9.92773 -9.92178 -9.91574 -9.91464 -9.91409 -9.91188 -7.90572 -5.92512 -5.92468 -5.92274 -0.99950 -0.97544 -0.91784 -0.89398 -0.82261 -0.78324 -0.77003 -0.74722 -0.70680 -0.68796 -0.67229 -0.65188 -0.64769 -0.60254 -0.56874 -0.54566 -0.52014 -0.49665 -0.48467 -0.47705 -0.46503 -0.44554 -0.43391 -0.42939 -0.41959 -0.41233 -0.40470 -0.39323 -0.38914 -0.38785 -0.38569 -0.38000 -0.37189 -0.36686 -0.35404 -0.34927 -0.32169 -0.30966 -0.30187 -0.28525 -0.27225 -0.26999 -0.26042 -0.25357 -0.25153 -0.24554 -0.23320 -0.21574 -0.20927 -0.12160 -0.10653 -0.07074 -0.06536 -0.03272 -0.00771 -0.00205 0.03110 0.03526 0.04722 0.06090 0.06562 0.08699 0.09324 0.09612 0.10766 0.11354 0.11782 0.12754 0.12924 0.14247 0.14405 0.16565 0.17219 0.17823 0.18410 0.18839 0.21068 0.21570 0.21757 0.22998 0.23506 0.24043 0.24318 0.25704 0.26059 0.27315 0.27546 0.28007 0.29228 0.30147 0.30460 0.31230 0.33072 0.34362 0.34722 0.35223 0.35941 0.36147 0.36952 0.37301 0.38390 0.38834 0.39294 0.40489 0.41120 0.41678 0.42172 0.43619 0.43815 0.45156 0.46300 0.47083 0.47590 0.48697 0.49206 0.51001 0.52067 0.53288 0.54392 0.55059 0.56851 0.57762 0.58659 0.59597 0.60070 0.61977 0.62141 0.62918 0.63758 0.64865 0.66775 0.68982 0.70316 0.71713 0.73696 0.75495 0.76452 0.76992 0.78363 0.79540 0.81484 0.84096 0.84292 0.85771 0.87019 0.89070 0.90020 0.91565 0.94352 0.94810 0.98375 0.98946 1.01654 1.03787 1.04055 1.05538 1.08398 1.09096 1.09902 1.12665 1.14279 1.15799 1.17590 1.19060 1.21031 1.21495 1.25109 1.29159 1.32612 1.33335 1.35433 1.38167 1.41088 1.45830 1.48774 1.61344 5.04594 5.07438 5.13995 7.34782 22.27288 22.45824 22.53656 22.54599 22.58010 22.59583 22.61355 22.64499 22.69792 22.70326 22.73700 22.76597 22.79778 31.42139 31.51573 41.36793 41.39372 41.45570 191.58228 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 S 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 0.912756 -0.558875 -0.503935 -0.497744 -0.434322 0.000555 -0.176528 0.476176 0.242294 -0.326229 0.354432 0.294819 -0.237532 -0.311177 -0.453951 -0.795019 -0.731937 -0.277527 -0.222871 0.274834 0.270734 0.329495 0.226287 0.264324 0.252070 0.274850 0.245802 0.263585 0.234181 0.234158 0.376294 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 N N C C C C C C C C C C C C C 0.912756 -0.182581 -0.503935 -0.497744 -0.104827 0.000555 -0.176528 0.476176 0.242294 -0.326229 0.354432 0.294819 -0.237532 -0.036343 -0.183217 -0.052337 0.052300 -0.043346 0.011288 0.00000 1.19820972e+00 -1.94874861e+00 -9.88961520e-02 2.52611748e+02 3.35823730e+00 2.56504780e+02 4.61314699e+00 2.85907668e-01 9.94953860e+01 -9.2585 -5.6950 -0.0015 0.0008 0.0020 3.7763 23.4087 36.5707 47.7157 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 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 23.1750 36.5422 47.7033 101.3033 124.8288 141.0285 141.8927 148.3172 166.7947 183.7165 197.8943 210.1356 229.4859 263.9046 290.9040 297.1929 311.7654 336.8281 340.9072 372.8985 399.4728 428.3401 440.9147 468.0479 500.7363 522.6717 532.8226 592.4299 606.7562 626.3555 639.2556 670.1568 675.3734 725.3296 732.2815 773.2239 782.7534 828.6021 863.3409 872.1709 942.5004 944.5355 954.7899 981.3427 991.3656 1007.0847 1031.2831 1034.6212 1035.9632 1047.8145 1057.3383 1081.6216 1110.6878 1160.2472 1170.7799 1193.3185 1223.2205 1264.7321 1301.0095 1368.9217 1391.2529 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