Gaussian 09 GINC-KIMIK2030 CBGUSER 000229580 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 387.2193999999998 0 1 AuxInfo=1/0/N:15,17,16,18,19,21,20,22,13,14,9,10,23,24,11,12,1,2,7,8,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:38ClClSSOON2N2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;;;s7s9;s8s10;s3s11;s4s12;s9;s10;s9;s10;s15;s16;s17;s18;s1s19s21;s2s20s22;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28148.inp" -scrdir="/scratch/" chk=000229580.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 000229580 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 35 35 32 32 16 16 14 14 12 12 12 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 1 1 34.9688527 34.9688527 31.9720718 31.9720718 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 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 3 3 0 0 0 0 2 2 0 0 0 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 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 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 R34 R35 R36 R37 R38 R39 1 2 3 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 4 13 14 7 37 8 38 11 12 11 15 17 12 16 18 13 14 25 26 27 28 19 29 20 30 21 31 22 32 23 33 24 34 23 35 24 36 1.7256 1.7253 2.0568 1.8133 1.8045 1.3893 1.0165 1.3891 1.0254 1.3051 1.3027 1.4884 1.4037 1.4048 1.4917 1.4046 1.4039 1.4943 1.4967 1.1149 1.107 1.1133 1.1143 1.3972 1.0905 1.3971 1.092 1.3966 1.0925 1.3963 1.0909 1.3968 1.0903 1.3967 1.0902 1.397 1.0908 1.3973 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 4 3 7 8 5 6 11 11 15 12 12 16 7 7 9 8 8 10 3 3 3 11 11 25 4 4 4 12 12 27 9 9 19 10 10 20 9 9 21 10 10 22 15 15 23 16 16 24 17 17 23 18 18 24 1 1 19 2 2 20 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 14 37 38 11 12 15 17 17 16 18 18 9 13 13 10 14 14 11 25 26 25 26 26 12 27 28 27 28 28 19 29 29 20 30 30 21 31 31 22 32 32 23 33 33 24 34 34 23 35 35 24 36 36 19 21 21 20 22 22 104.6039 104.7721 102.4447 102.4921 113.9819 115.5515 119.9164 119.7701 120.3134 119.7865 120.0648 120.1465 115.9997 126.2686 117.7278 115.5664 128.8579 115.5751 107.4212 107.6523 112.4753 111.5318 112.047 105.6827 111.3645 111.2343 106.6004 110.6524 110.8956 105.887 120.0106 120.2611 119.7273 120.1202 119.9325 119.9461 120.0453 119.8788 120.0757 120.1639 120.3873 119.4481 118.759 120.6009 120.6382 118.7463 120.5967 120.6567 118.7255 120.5067 120.7655 118.7415 120.5178 120.7407 118.9942 118.8635 122.1405 118.9804 118.9403 122.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 D79 D80 D81 13 4 4 4 3 3 3 37 38 5 5 6 6 15 15 17 17 11 11 17 17 11 11 15 15 16 16 18 18 12 12 18 18 12 12 16 16 7 7 7 9 9 9 8 8 8 10 10 10 9 9 29 29 10 10 30 30 9 9 31 31 10 10 32 32 15 15 33 33 16 16 34 34 17 17 35 35 18 18 36 36 3 3 3 3 4 4 4 5 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 4 13 13 13 14 14 14 7 8 11 11 12 12 11 11 11 11 15 15 15 15 17 17 17 17 12 12 12 12 16 16 16 16 18 18 18 18 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 14 11 25 26 12 27 28 11 12 9 13 10 14 7 13 7 13 19 29 19 29 21 31 21 31 8 14 8 14 20 30 20 30 22 32 22 32 3 25 26 3 25 26 4 27 28 4 27 28 23 33 23 33 24 34 24 34 23 35 23 35 24 36 24 36 1 21 1 21 2 22 2 22 1 19 1 19 2 20 2 20 103.8111 -113.5789 126.1877 10.1708 68.7226 -55.2162 -170.1956 -179.6537 -173.0751 179.968 -0.7756 -176.6349 3.0808 -121.3639 59.3134 58.5205 -120.8022 -179.3639 0.9911 0.7523 -178.8927 179.5104 -0.6272 -0.6056 179.2568 53.1177 -126.6369 -127.4212 52.8242 178.9479 -1.4503 -0.5128 179.089 -178.9348 1.3658 0.5244 -179.175 -112.9243 4.8161 123.0649 66.3207 -175.9389 -57.6901 -14.7277 109.5401 -133.2641 164.988 -70.7443 46.4516 -0.2281 -179.7364 179.4188 -0.0895 0.1563 179.9841 -179.4454 0.3824 -0.0602 179.391 -179.9224 -0.4712 -0.179 179.8436 179.5232 -0.4542 179.0494 -0.4528 -1.4425 179.0553 -179.8388 0.1937 0.3335 -179.634 -178.9057 0.5971 1.6446 -178.8526 179.85 -0.1825 -0.1726 179.7949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 228 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 38 38 38 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= 17766 NPrTT= 87278 LenC2= 14607 LenP2D= 43857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.73D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00164 0.00255 0.00766 0.01009 0.01532 0.01577 0.01661 0.01780 0.01801 0.01934 0.02005 0.02044 0.02075 0.02085 0.02105 0.02119 0.02120 0.02127 0.02130 0.02131 0.02132 0.02136 0.02145 0.02163 0.02186 0.02608 0.02825 0.04106 0.04526 0.04713 0.06033 0.06819 0.07143 0.07720 0.10810 0.11990 0.13853 0.14011 0.15575 0.15960 0.15977 0.16002 0.16005 0.16018 0.16047 0.16158 0.16263 0.16654 0.17814 0.18489 0.21580 0.22010 0.22076 0.23012 0.23122 0.23151 0.23969 0.24016 0.24659 0.24731 0.25003 0.25094 0.25388 0.25591 0.26095 0.26652 0.29442 0.31778 0.31827 0.32230 0.32426 0.32506 0.32902 0.32942 0.33532 0.34064 0.34457 0.34568 0.34658 0.34728 0.34742 0.34781 0.34795 0.34996 0.35401 0.37491 0.38568 0.41661 0.41871 0.41920 0.43263 0.43578 0.43976 0.44886 0.45334 0.45480 0.45812 0.45969 0.46174 0.46255 0.46337 0.47458 0.50126 0.51812 0.70034 0.75635 1.00253 RFO step: Lambda=-2.75487250D-08. 1 2 3 0.00166280 0.00000145 0.00000000 0.00000036 0.00000001 0.00000001 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 R34 R35 R36 R37 R38 R39 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 A57 A58 A59 A60 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 D78 D79 D80 D81 3.44470 3.44385 4.28218 3.62710 3.64319 2.75314 1.87340 2.74724 1.87367 2.51288 2.51127 2.81505 2.68748 2.69749 2.81342 2.69464 2.68565 2.84416 2.85143 2.08636 2.07262 2.07618 2.07633 2.66938 2.06486 2.65783 2.06633 2.65839 2.06639 2.66890 2.06694 2.65640 2.06690 2.66718 2.06692 2.66643 2.06690 2.65699 2.06715 1.80608 1.74496 1.78944 1.78798 1.93293 1.94646 2.12068 2.10035 2.06210 2.10631 2.11077 2.06610 2.01995 2.13415 2.12896 2.02409 2.14290 2.11619 1.99358 1.76311 1.87965 1.92262 1.98170 1.90976 1.90197 1.83802 1.88528 1.93157 1.96894 1.93255 2.11458 2.11005 2.05826 2.11281 2.07645 2.09392 2.11643 2.07429 2.09246 2.11493 2.10837 2.05985 2.07637 2.10181 2.10500 2.07578 2.10707 2.10033 2.07495 2.10664 2.10159 2.07303 2.10495 2.10519 2.07870 2.08252 2.12192 2.07779 2.08170 2.12370 1.69002 -1.31165 2.90852 0.90679 2.75623 0.68347 -1.38218 3.13983 -3.13653 3.12592 0.00160 -3.13614 0.00765 3.10417 -0.05464 -0.04840 3.07597 3.12558 -0.04291 -0.00526 3.10944 -3.13147 0.00883 -0.00050 3.13980 -0.05844 3.08099 3.08799 -0.05576 -3.13244 0.00757 0.00444 -3.13874 3.12900 -0.02194 -0.00787 3.12438 -1.36210 0.60762 2.75637 1.79784 -2.51562 -0.36687 -1.62808 0.38517 2.56132 1.51583 -2.75411 -0.57796 0.00716 -3.13917 -3.10832 0.02854 0.00154 3.14020 -3.13845 0.00021 0.00419 -3.13849 -3.13609 0.00442 0.00519 -3.12989 -3.12730 0.02080 3.12866 -0.00333 -0.00819 -3.14018 3.13615 -0.00439 -0.00252 3.14013 -3.13424 -0.00227 0.00843 3.14040 -3.13948 0.00106 -0.00440 3.13614 0.00002 0.00001 0.00001 0.00003 -0.00005 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00004 0.00010 -0.00018 0.00008 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00004 0.00002 0.00003 0.00000 0.00009 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00009 -0.00002 -0.00004 0.00004 -0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00012 -0.00005 -0.00006 -0.00003 0.00003 -0.00001 -0.00001 0.00011 0.00010 -0.00008 -0.00015 0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00000 0.00071 -0.00008 -0.00007 -0.00001 0.00061 0.00065 0.00049 0.00002 0.00020 0.00001 0.00007 -0.00003 -0.00005 0.00012 0.00006 0.00012 0.00006 0.00000 0.00010 0.00000 0.00010 0.00003 0.00000 0.00002 0.00000 -0.00131 -0.00129 -0.00134 -0.00133 -0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00007 -0.00001 -0.00010 -0.00009 -0.00010 -0.00012 -0.00002 -0.00004 -0.00006 0.00089 0.00097 0.00086 0.00087 0.00095 0.00084 -0.00001 -0.00001 -0.00011 -0.00011 -0.00001 -0.00005 0.00002 -0.00003 -0.00003 -0.00005 -0.00001 -0.00003 -0.00001 -0.00004 0.00009 0.00006 -0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00005 0.00002 0.00007 0.00004 0.00002 0.00002 0.00005 0.00005 0.00002 0.00001 0.00003 0.00005 -0.00008 -0.00002 0.00000 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00018 0.00003 0.00004 -0.00003 0.00001 -0.00007 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00002 -0.00003 0.00001 -0.00007 0.00009 -0.00013 0.00005 0.00004 0.00002 -0.00008 0.00002 0.00012 -0.00009 -0.00001 0.00004 0.00000 0.00002 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0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00004 -0.00001 0.00014 -0.00002 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00009 0.00001 0.00000 0.00002 0.00000 -0.00009 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00003 0.00005 0.00004 -0.00019 0.00002 0.00006 0.00001 -0.00009 0.00013 0.00022 -0.00017 -0.00016 0.00009 0.00002 0.00003 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00089 -0.00028 -0.00036 -0.00032 0.00052 0.00070 0.00042 -0.00031 -0.00004 0.00015 0.00026 -0.00009 -0.00013 0.00074 0.00064 0.00066 0.00055 -0.00005 0.00011 0.00003 0.00019 0.00009 0.00006 0.00000 -0.00002 -0.00172 -0.00168 -0.00170 -0.00166 0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00013 0.00001 -0.00011 -0.00025 -0.00015 -0.00008 -0.00013 -0.00004 0.00003 0.00092 0.00093 0.00079 0.00087 0.00088 0.00075 -0.00004 0.00002 -0.00020 -0.00014 0.00000 -0.00006 0.00003 -0.00002 -0.00003 -0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00010 0.00008 0.00003 0.00001 -0.00003 -0.00004 -0.00003 0.00000 0.00003 0.00005 0.00001 0.00002 0.00003 0.00005 0.00004 0.00001 0.00005 0.00003 3.44477 3.44388 4.28225 3.62724 3.64292 2.75321 1.87339 2.74719 1.87366 2.51286 2.51126 2.81507 2.68745 2.69750 2.81343 2.69464 2.68568 2.84415 2.85157 2.08634 2.07261 2.07619 2.07629 2.66941 2.06486 2.65783 2.06632 2.65839 2.06639 2.66891 2.06695 2.65639 2.06690 2.66718 2.06692 2.66645 2.06690 2.65699 2.06715 1.80599 1.74497 1.78944 1.78800 1.93293 1.94637 2.12067 2.10037 2.06210 2.10631 2.11076 2.06610 2.01994 2.13411 2.12900 2.02408 2.14288 2.11622 1.99364 1.76316 1.87946 1.92263 1.98176 1.90977 1.90189 1.83815 1.88550 1.93139 1.96878 1.93264 2.11460 2.11007 2.05822 2.11280 2.07643 2.09395 2.11642 2.07429 2.09247 2.11492 2.10834 2.05989 2.07635 2.10181 2.10502 2.07579 2.10710 2.10029 2.07495 2.10664 2.10159 2.07303 2.10494 2.10520 2.07870 2.08252 2.12192 2.07775 2.08173 2.12370 1.69091 -1.31193 2.90816 0.90648 2.75675 0.68417 -1.38177 3.13952 -3.13657 3.12607 0.00186 -3.13623 0.00752 3.10492 -0.05401 -0.04775 3.07652 3.12553 -0.04280 -0.00523 3.10963 -3.13138 0.00889 -0.00049 3.13977 -0.06016 3.07931 3.08629 -0.05743 -3.13242 0.00756 0.00444 -3.13876 3.12899 -0.02207 -0.00786 3.12427 -1.36234 0.60747 2.75629 1.79771 -2.51566 -0.36684 -1.62716 0.38610 2.56211 1.51670 -2.75322 -0.57721 0.00712 -3.13915 -3.10852 0.02840 0.00154 3.14015 -3.13842 0.00018 0.00416 -3.13854 -3.13609 0.00439 0.00518 -3.12992 -3.12721 0.02089 3.12869 -0.00332 -0.00821 -3.14022 3.13613 -0.00439 -0.00249 3.14017 -3.13423 -0.00225 0.00846 3.14045 -3.13944 0.00107 -0.00435 3.13617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.009104 0.001663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.631278e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 4 13 14 7 37 8 38 11 12 11 15 17 12 16 18 13 14 25 26 27 28 19 29 20 30 21 31 22 32 23 33 24 34 23 35 24 36 1.8229 1.8224 2.266 1.9194 1.9279 1.4569 0.9914 1.4538 0.9915 1.3298 1.3289 1.4897 1.4222 1.4274 1.4888 1.4259 1.4212 1.5051 1.5089 1.1041 1.0968 1.0987 1.0987 1.4126 1.0927 1.4065 1.0935 1.4068 1.0935 1.4123 1.0938 1.4057 1.0938 1.4114 1.0938 1.411 1.0938 1.406 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 3 7 8 5 6 11 11 15 12 12 16 7 7 9 8 8 10 3 3 3 11 11 25 4 4 4 12 12 27 9 9 19 10 10 20 9 9 21 10 10 22 15 15 23 16 16 24 17 17 23 18 18 24 1 1 19 2 2 20 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 14 37 38 11 12 15 17 17 16 18 18 9 13 13 10 14 14 11 25 26 25 26 26 12 27 28 27 28 28 19 29 29 20 30 30 21 31 31 22 32 32 23 33 33 24 34 34 23 35 35 24 36 36 19 21 21 20 22 22 103.481 99.9789 102.5274 102.4436 110.7486 111.5239 121.5062 120.3414 118.1496 120.6824 120.9384 118.3787 115.7344 122.2775 121.9804 115.9717 122.7794 121.2488 114.224 101.0189 107.696 110.1578 113.5428 109.4214 108.9751 105.3106 108.0184 110.6707 112.8119 110.7268 121.1565 120.8968 117.9295 121.0552 118.9719 119.9728 121.2624 118.8483 119.8892 121.1764 120.8008 118.0207 118.9673 120.4247 120.6074 118.9335 120.7265 120.3399 118.886 120.7015 120.4125 118.7758 120.6045 120.6186 119.101 119.3198 121.5769 119.0484 119.2726 121.6789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 13 4 4 4 3 3 3 37 38 5 5 6 6 15 15 17 17 11 11 17 17 11 11 15 15 16 16 18 18 12 12 18 18 12 12 16 16 7 7 7 9 9 9 8 8 8 10 10 10 9 9 29 29 10 10 30 30 9 9 31 31 10 10 32 32 15 15 33 33 16 16 34 34 17 17 35 35 18 18 36 3 3 3 3 4 4 4 5 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 4 13 13 13 14 14 14 7 8 11 11 12 12 11 11 11 11 15 15 15 15 17 17 17 17 12 12 12 12 16 16 16 16 18 18 18 18 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 14 11 25 26 12 27 28 11 12 9 13 10 14 7 13 7 13 19 29 19 29 21 31 21 31 8 14 8 14 20 30 20 30 22 32 22 32 3 25 26 3 25 26 4 27 28 4 27 28 23 33 23 33 24 34 24 34 23 35 23 35 24 36 24 36 1 21 1 21 2 22 2 22 1 19 1 19 2 20 2 96.8311 -75.1518 166.6458 51.9555 157.9205 39.1601 -79.1933 179.8993 -179.71 179.1019 0.0919 -179.6876 0.4384 177.8561 -3.1307 -2.7733 176.2399 179.0824 -2.4584 -0.3015 178.1577 -179.4198 0.5059 -0.0285 179.8972 -3.3482 176.5279 176.9289 -3.195 -179.4755 0.4339 0.2543 -179.8363 179.2785 -1.2573 -0.4506 179.0136 -78.0425 34.8141 157.9286 103.0089 -144.1345 -21.02 -93.2821 22.0688 146.7527 86.8504 -157.7987 -33.1148 0.4101 -179.8612 -178.0935 1.6352 0.0885 179.9204 -179.82 0.0119 0.2402 -179.822 -179.6848 0.2531 0.2974 -179.3293 -179.1813 1.192 179.2591 -0.1908 -0.4691 -179.9189 179.6884 -0.2514 -0.1442 179.916 -179.5787 -0.13 0.4833 179.9319 -179.8788 0.0609 -0.2522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 387.2193999999998 AuxInfo=1/0/N:15,17,16,18,19,21,20,22,13,14,9,10,23,24,11,12,1,2,7,8,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:38ClClSSOON2N2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;;;s7s9;s8s10;s3s11;s4s12;s9;s10;s9;s10;s15;s16;s17;s18;s1s19s21;s2s20s22;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.242045 0.000000 6.827070 9.345709 0.000000 6.452420 8.476752 2.056753 0.000000 8.031740 12.175055 3.960668 5.718987 0.000000 7.269808 8.033765 2.330246 2.484026 6.066377 0.000000 6.670074 11.044591 3.662054 5.235871 1.389340 5.701142 0.000000 6.533924 6.666376 3.294102 3.063444 6.872443 1.389068 6.267789 0.000000 4.496872 8.999343 3.217025 3.973446 3.627547 4.871945 2.371007 5.037692 0.000000 5.036447 4.498982 4.913110 4.102544 8.180423 3.637044 7.246818 2.366295 5.380062 0.000000 5.985142 10.177151 2.672715 3.998561 2.259994 4.775804 1.305116 5.324328 1.488383 6.232298 0.000000 5.457050 5.990486 3.485218 2.732014 7.000789 2.277639 6.206622 1.302730 4.545557 1.491653 5.134945 0.000000 6.800269 10.447502 1.813328 3.065795 2.754576 4.132845 2.498691 4.971517 2.552964 6.194551 1.494254 4.884077 0.000000 4.992334 6.762056 3.062497 1.804457 6.458686 2.842976 5.629771 2.526610 3.771729 2.528374 4.409550 1.496694 4.053425 0.000000 3.989668 8.936166 3.942666 4.038493 4.623964 5.518861 3.458746 5.598374 1.403740 5.542351 2.503956 4.830743 3.146907 3.727648 0.000000 6.183217 3.988978 5.954036 5.018194 9.413418 4.259011 8.552052 2.952786 6.762640 1.404618 7.541337 2.505923 7.387064 3.648722 6.917022 0.000000 3.987742 8.182187 3.768243 4.596414 4.302752 4.891226 2.995925 4.760623 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0.51246 0.79974 0.91275 0.92149 0.22243 -0.01152 0.12667 1.17435 0.81406 0.75304 0.50566 0.92449 0.92967 0.77786 0.07073 0.03742 0.22076 1.17435 0.81403 0.75183 0.50440 0.79176 0.93420 0.90848 0.19413 0.08237 0.05577 1.17435 0.81403 0.75227 0.50916 0.92832 0.92619 0.77825 0.09179 0.02337 0.22902 1.17437 0.81395 0.75389 0.60753 0.84310 0.80081 0.95592 0.23407 -0.04903 0.03936 1.17439 0.81397 0.75617 0.60548 0.96733 0.79360 0.83465 0.02285 -0.06127 0.24452 0.49879 0.17794 0.50101 0.20153 0.50027 0.19560 0.49879 0.20462 0.51653 0.23597 0.51422 0.22363 0.51317 0.22396 0.51691 0.23411 0.51318 0.22589 0.51373 0.22865 0.51304 0.21586 0.51274 0.22347 0.47009 0.14673 0.46025 0.14467 0.7582 -2.1931 -0.3374 2.3448 -163.4363 -170.4626 -160.3070 -4.5663 2.8174 7.7836 1.2990 -5.7273 4.4283 -4.5663 2.8174 7.7836 20.4095 -209.7196 -94.1112 73.4754 -31.2540 -30.8778 56.5987 -54.2322 -69.2617 -11.8359 -4493.1447 -9791.8706 -915.2517 928.0504 195.2986 875.6180 275.0357 138.4202 94.2632 -2241.2877 -893.5699 -1663.4583 111.1224 -58.4029 284.1640 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 0 0 0 0 0 387.2193999999998 AuxInfo=1/0/N:15,17,16,18,19,21,20,22,13,14,9,10,23,24,11,12,1,2,7,8,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:38ClClSSOON2N2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;;;s7s9;s8s10;s3s11;s4s12;s9;s10;s9;s10;s15;s16;s17;s18;s1s19s21;s2s20s22;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.479256 0.000000 8.082970 9.667339 0.000000 7.061397 7.635055 2.266032 0.000000 8.234301 11.207344 3.339817 5.135505 0.000000 9.222509 8.237394 4.642311 3.615861 6.852725 0.000000 6.817171 10.019651 3.539580 4.766898 1.456900 6.710996 0.000000 8.317692 6.821596 5.194416 3.599705 7.417154 1.453779 6.996832 0.000000 4.652021 8.036977 3.892579 4.013456 3.677836 6.650916 2.389048 6.461180 0.000000 6.152639 4.647309 5.610223 3.625726 7.547338 3.682677 6.709832 2.390681 5.431009 0.000000 6.141598 9.218600 2.884404 3.819016 2.294227 6.363546 1.329757 6.503776 1.489661 6.010616 0.000000 7.036520 6.136043 4.563069 2.808088 6.642418 2.301537 6.035186 1.328905 5.236258 1.488796 5.445003 0.000000 7.063004 9.713809 1.919377 3.293445 2.651153 6.215581 2.484153 6.500552 2.619007 6.277760 1.505064 5.569366 0.000000 6.752942 7.039872 3.219585 1.927892 5.144914 2.680543 4.584823 2.492802 4.032596 2.612289 4.016381 1.508912 4.149654 0.000000 4.106029 7.223358 4.154664 3.683662 4.834945 6.728030 3.702075 6.338542 1.422155 5.012572 2.540839 5.065229 3.031431 4.095185 0.000000 6.925468 4.103189 6.921220 4.868391 8.936469 4.250886 8.110739 2.799460 6.813871 1.425940 7.435212 2.533061 7.681837 3.914225 6.331587 0.000000 4.105832 7.963820 5.110257 5.153780 4.242517 7.304095 2.788948 7.018036 1.427449 5.812826 2.530815 5.781490 3.915789 4.718946 2.444502 7.110060 0.000000 4.755773 4.105815 5.636442 3.743887 7.275612 4.833105 6.242658 3.697238 4.570970 1.421182 5.442228 2.532165 5.860192 3.003857 3.993446 2.445294 4.864747 0.000000 2.791280 6.264515 5.478222 4.619827 6.113246 7.433422 4.857963 6.789829 2.469134 5.023610 3.839011 5.471817 4.443258 4.820613 1.412577 6.176096 2.826871 3.744853 0.000000 6.569879 2.794828 8.012402 5.906411 9.910081 5.656893 8.950908 4.205770 7.390465 2.465887 8.224072 3.827706 8.555509 5.077373 6.770088 1.406461 7.556498 2.827337 6.320033 0.000000 2.798710 7.109628 6.232688 5.860479 5.649021 7.953951 4.195631 7.424643 2.469977 5.821182 3.828666 6.137850 5.087737 5.356706 2.828902 6.971166 1.406757 4.663511 2.458502 7.156806 0.000000 4.200363 2.793534 6.932024 5.021024 8.437662 6.114645 7.293655 4.858718 5.381998 2.468302 6.470760 3.832707 6.960799 4.415242 4.645657 2.830442 5.483592 1.412318 3.961609 2.460341 4.920344 0.000000 1.822855 6.205601 6.368020 5.616235 6.432219 8.001381 5.033664 7.307344 2.829207 5.433322 4.318758 5.983049 5.279578 5.387294 2.427907 6.505825 2.426453 4.106139 1.405704 6.528133 1.411016 4.122846 0.000000 5.284109 1.822406 7.998163 5.950960 9.670269 6.436059 8.573778 5.038504 6.756687 2.824917 7.787536 4.313676 8.223211 5.257957 6.031904 2.427130 6.828946 2.425559 5.344855 1.411410 6.232790 1.406016 5.459914 0.000000 7.963702 10.815167 2.390189 4.212561 2.318367 6.922564 2.676235 7.368234 3.456347 7.324930 2.151606 6.526115 1.104056 5.075619 4.001417 8.724808 4.619550 6.953165 5.396313 9.635673 5.868645 8.061469 6.171437 9.324472 0.000000 6.747425 9.403569 2.483289 3.292990 3.697384 6.629899 3.377878 6.757835 2.774924 6.298389 2.187891 5.769538 1.096783 4.490776 2.671402 7.666415 4.175927 5.756838 4.011801 8.431086 5.141129 6.735613 5.054668 8.006799 1.796430 0.000000 7.654056 8.021884 3.041668 2.458131 4.781890 2.256721 4.479936 2.649689 4.511410 3.496182 4.167609 2.157375 4.254035 1.098665 4.832545 4.662892 5.163676 4.043868 5.703605 5.919790 5.980915 5.448035 6.206826 6.225657 5.012275 4.808735 0.000000 5.849050 6.769643 3.503698 2.496890 4.779872 3.670513 3.954152 3.348521 3.189729 2.795608 3.421676 2.183948 3.920390 1.098746 3.396871 4.179168 3.693968 2.719406 4.048710 5.148450 4.295679 4.051523 4.437929 5.076120 4.893587 4.282779 1.807971 0.000000 4.943904 7.514075 3.648933 3.120567 4.968137 6.509768 4.088918 6.194628 2.193709 5.066625 2.782050 5.003109 2.684337 4.039006 1.092676 6.372332 3.446752 4.204037 2.152953 6.890176 3.920919 4.944850 3.406568 6.260551 3.667697 2.028423 4.770362 3.611615 0.000000 7.996827 4.965126 7.214676 5.230105 9.348116 3.853362 8.651078 2.450192 7.576142 2.177024 8.041752 2.734536 8.203174 4.236612 7.174620 1.093452 7.917777 3.434153 7.146270 2.170346 7.890449 3.923880 7.507629 3.421890 9.198504 8.256108 4.785886 4.702210 7.147253 0.000000 4.968386 8.782671 5.371271 5.731114 3.840279 7.543509 2.432410 7.401197 2.177054 6.435407 2.727345 6.251190 4.227066 5.116809 3.433296 7.725627 1.093486 5.631260 3.920340 8.251245 2.169745 6.321324 3.420796 7.613576 4.749489 4.711228 5.355156 4.108050 4.352483 8.456984 0.000000 4.330549 4.948146 4.865330 3.213512 6.317439 4.957873 5.242164 4.075481 3.485115 2.192726 4.390702 2.767429 4.866069 2.642168 2.935697 3.447309 3.876783 1.093779 2.857260 3.920779 3.818453 2.154629 3.326384 3.406809 5.960252 4.771590 3.691781 2.100512 3.221301 4.352451 4.689280 0.000000 2.922668 5.843384 5.988042 4.863091 7.013916 7.766544 5.833961 7.014020 3.459546 5.120833 4.719860 5.735872 5.077162 5.284562 2.180937 6.134571 3.920619 3.818593 1.093757 6.130436 3.448529 3.795869 2.176684 5.084137 6.038805 4.461309 6.254648 4.664678 2.478504 7.132159 5.014092 3.130449 0.000000 7.436986 2.921806 9.005878 6.877487 10.958079 6.304072 10.018218 4.859419 8.482453 3.459505 9.308992 4.710060 9.620578 6.050519 7.852804 2.178638 8.620260 3.921063 7.362961 1.093769 8.177279 3.447328 7.537399 2.178990 10.695745 9.490633 6.829635 6.182945 7.955047 2.511597 9.297269 5.014406 7.121228 0.000000 2.929477 7.354376 7.178357 6.831745 6.292085 8.632638 4.844296 8.073280 3.462755 6.443673 4.708200 6.825822 6.056298 6.131896 3.922630 7.490871 2.178632 5.313731 3.446364 7.583215 1.093759 5.426502 2.179402 6.633319 6.776753 6.181855 6.699696 5.042074 5.014514 8.405786 2.510118 4.598498 4.347603 8.547841 0.000000 3.196802 2.926959 7.246727 5.492941 8.499317 7.014270 7.259826 5.833421 5.155058 3.459928 6.408238 4.713222 6.983995 5.044984 4.334836 3.924298 5.146628 2.182729 3.370458 3.450197 4.370307 1.093890 3.395337 2.177194 8.068716 6.678107 6.090893 4.510454 4.752521 5.017740 6.055317 2.483271 3.126948 4.347985 4.841286 0.000000 8.695072 11.754358 4.215848 5.960195 0.991358 7.313030 1.931815 7.921446 4.316734 8.113649 3.079328 7.196026 3.631167 5.735979 5.587353 9.473868 4.605523 7.871094 6.785412 10.451227 5.993422 9.018337 6.936496 10.229070 3.277243 4.668781 5.279173 5.324368 5.835063 9.857985 3.981373 6.942383 7.744321 11.483835 6.490874 9.080833 0.000000 10.092066 8.693490 5.500100 4.503699 7.723160 0.991506 7.650332 1.928148 7.641948 4.315839 7.337848 3.082781 7.148471 3.659009 7.700068 4.607601 8.275856 5.581632 8.372170 5.996208 8.899908 6.783138 8.933333 6.936017 7.814681 7.556717 3.224486 4.635040 7.457485 3.987643 8.494996 5.822522 8.662735 6.498121 9.550112 7.741476 8.146023 0.000000 0.1956831 0.1245223 0.0827481 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= 281 281 281 281 281 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 17766 NPrTT= 87278 LenC2= 14475 LenP2D= 43065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.74D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 288 288 288 288 288 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2592.28545477238 -2592.35452418925 -0.069069416873 -2592.55705794231 -0.202533753063 -2591.86408908580 0.692968856518 -2592.55823296178 -0.694143875986 -2592.64600179526 -0.087768833475 -2592.64693006147 -0.000928266214 -2592.64712201689 -0.000191955423 -2592.64713390128 -0.000011884384 -2592.64741570730 -0.000281806022 -2592.64741931745 -0.000003610148 -2592.64741604362 0.000003273824 -2592.64742174324 -0.000005699618 -2592.64742190004 -0.000000156797 -2592.64742190309 -0.000000003047 -2592.64742190329 -0.000000000201 -2592.64742190332 -0.000000000035 -2592.64742190335 -0.000000000034 -2592.64742190 18 2.585511971303e+03 -1.141117146720e+04 3.589071367663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292226 IEndB= 292226 NGot= 939524096 MDV= 939338811 LenX= 939338811 LenY= 939248370 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.98286437e-01 -8.62825018e-01 -1.32736858e-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 34 35 36 37 38 17 17 16 16 8 8 7 7 6 6 6 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 1 1 0.011934184 0.045039555 0.005900921 0.001109738 0.045916743 -0.004675855 -0.002766080 -0.033869669 -0.052262843 0.000657758 -0.002170305 0.092656465 0.002372605 -0.045500998 -0.020818346 -0.052411566 -0.028993762 -0.042197934 0.017409539 0.035216085 -0.010101152 -0.014854071 0.037455102 -0.014450812 -0.001371749 -0.013565869 -0.005235547 -0.003701256 -0.014960348 -0.002096711 0.004878175 0.003011529 0.011851200 0.009410700 0.019234362 0.003324369 0.025627629 -0.032410996 0.012810516 0.014363811 0.018411068 -0.004625088 -0.001189881 -0.003649910 0.005238508 -0.008046178 -0.002578386 -0.000325060 -0.000654369 -0.002634543 -0.007637174 0.007331130 -0.002692469 0.002561912 0.003289446 -0.000173757 0.008249404 -0.007604883 0.000732227 0.000514135 -0.000360579 0.002350078 -0.008077007 0.007598303 0.001029164 -0.001194647 -0.004494525 -0.021975268 -0.002966753 -0.000096419 -0.022077326 0.002107018 0.001741048 0.007518242 -0.001288763 -0.003054951 0.004467339 -0.002295206 -0.004890504 -0.001596689 0.001688303 -0.002086367 -0.003353445 -0.004270010 0.000307308 -0.001660885 0.002232455 -0.000632783 -0.001654855 0.000320738 -0.000463629 -0.001039698 -0.000047944 0.000515773 -0.000403834 -0.000186259 0.000944838 0.001626773 0.001841602 -0.001698599 0.002177318 0.000197000 -0.000300085 0.002267061 -0.001155114 0.001618252 0.001534182 -0.000474110 -0.013649474 0.003728745 0.015942496 0.013217711 0.005247439 0.018945292 0.092656465 0.017380745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2592.73242586371 -2592.73244250734 -0.000016643635 -2592.73244147161 0.000001035734 -2592.73244287516 -0.000001403558 -2592.73244291079 -0.000000035625 -2592.73244293933 -0.000000028536 -2592.73244294007 -0.000000000744 -2592.73244294024 -0.000000000167 -2592.73244294022 0.000000000018 -2592.73244294 9 2.583707644861e+03 -1.120052346739e+04 3.484672267404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292226 IEndB= 292226 NGot= 939524096 MDV= 939338811 LenX= 939338811 LenY= 939248370 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.716272 -100.705132 -88.115715 -88.113645 -18.821477 -18.817353 -14.066076 -14.063149 -9.982965 -9.972941 -9.969308 -9.965640 -9.949598 -9.947288 -9.941989 -9.937349 -9.935875 -9.935442 -9.934742 -9.930498 -9.925747 -9.924840 -9.924394 -9.921157 -9.195212 -9.184150 -7.714064 -7.712154 -7.020895 -7.009858 -7.007420 -7.006825 -6.996293 -6.995785 -5.738617 -5.736801 -5.733518 -5.731470 -5.721913 -5.720085 -1.002960 -0.999620 -0.834415 -0.827701 -0.817882 -0.808945 -0.772332 -0.762511 -0.741172 -0.710432 -0.703573 -0.693803 -0.690530 -0.680998 -0.636772 -0.589725 -0.580311 -0.573158 -0.567523 -0.556320 -0.527223 -0.520009 -0.476411 -0.470140 -0.467019 -0.458162 -0.441774 -0.433125 -0.429444 -0.421410 -0.420572 -0.412235 -0.402534 -0.400796 -0.396979 -0.393476 -0.388405 -0.382299 -0.373762 -0.366155 -0.361342 -0.353384 -0.345150 -0.342239 -0.332719 -0.332491 -0.327428 -0.323750 -0.309447 -0.300232 -0.292911 -0.280971 -0.270488 -0.261148 -0.255157 -0.254796 -0.251470 -0.244856 -0.244112 -0.221823 -0.217824 -0.208064 -0.207327 -0.112609 -0.101090 -0.087639 -0.064984 -0.053807 -0.038470 -0.032861 -0.026008 -0.015666 0.003262 0.008220 0.020111 0.023740 0.057234 0.062371 0.081091 0.085819 0.089784 0.099373 0.106003 0.111752 0.126159 0.127559 0.131631 0.138652 0.142759 0.153385 0.156873 0.162336 0.172292 0.175351 0.182253 0.189043 0.199340 0.207527 0.218026 0.236615 0.243735 0.247475 0.252349 0.257952 0.266880 0.271690 0.277259 0.280295 0.290755 0.296471 0.301126 0.309613 0.318969 0.319138 0.324485 0.325073 0.335938 0.338644 0.343596 0.348861 0.356878 0.359231 0.363054 0.370756 0.374742 0.376448 0.386546 0.393516 0.397946 0.403327 0.412445 0.416160 0.419018 0.420161 0.423446 0.430090 0.441442 0.448554 0.454722 0.463821 0.465011 0.473680 0.490471 0.497638 0.503554 0.508155 0.513642 0.517358 0.532224 0.536644 0.543921 0.553689 0.568958 0.573608 0.580448 0.582599 0.587212 0.600389 0.604952 0.606206 0.610109 0.626359 0.631447 0.637510 0.652172 0.662295 0.671494 0.678011 0.682369 0.686856 0.687878 0.693308 0.698529 0.715646 0.723691 0.741460 0.742922 0.757509 0.785170 0.791107 0.813270 0.824816 0.844157 0.852044 0.858735 0.873643 0.887307 0.905148 0.933687 0.954045 0.972252 0.978760 0.985347 0.997316 1.004705 1.019762 1.034713 1.051830 1.081068 1.098348 1.106517 1.109715 1.121792 1.124106 1.149210 1.173020 1.195837 1.212247 1.228444 1.266356 1.306924 1.326872 1.349371 1.355830 1.420846 1.439406 1.464177 1.487852 1.617437 1.621701 5.091949 5.123441 5.124010 5.137061 5.193305 5.218268 5.872846 5.875782 5.897471 5.898159 5.906355 5.908451 7.345362 7.361322 8.797953 8.809499 22.272570 22.285558 22.476548 22.489737 22.548394 22.561655 22.564057 22.599524 22.601120 22.629356 22.669014 22.680685 22.687497 22.698900 22.757260 22.776205 31.469990 31.472275 41.431151 41.434386 191.566996 191.591357 217.699785 217.710959 137.016891 137.016886 121.096463 121.096494 29.118111 29.118051 22.047522 22.047522 15.956377 15.956400 15.954201 15.954118 15.955796 15.954722 15.955358 15.954517 15.954223 15.954535 15.954174 15.954357 15.954558 15.953800 15.953947 15.954387 21.398200 21.398090 18.396280 18.396040 20.479281 20.479116 20.497391 20.497785 20.497408 20.497652 17.455430 17.454952 17.463152 17.463059 17.478051 17.477680 2.489207 2.492778 1.857801 1.898035 2.113353 2.071939 2.285270 2.287404 1.965223 1.695442 1.682041 1.733685 2.000832 2.039704 1.935386 2.059547 1.630973 1.738887 1.592557 1.987675 1.528047 1.523947 1.642021 1.614054 1.477298 1.470668 1.506118 1.537212 1.600029 1.420923 1.586163 1.393831 1.342400 1.390121 1.625425 1.441305 1.618456 1.661200 1.533854 1.382485 1.355719 1.243792 1.808054 1.732493 1.768572 1.443477 1.821277 1.438452 1.726238 1.712292 1.917656 2.376307 2.373406 1.902748 1.730331 1.495935 2.041236 1.711968 1.566127 1.851798 1.923912 1.991860 1.903902 2.328127 1.856896 2.049793 1.410432 1.417075 1.868316 1.879435 2.643723 2.662625 2.428180 2.383134 2.058659 2.084057 1.959251 1.979764 1.500888 1.486071 1.379458 1.688447 1.497905 1.328810 1.317416 1.508790 1.351271 1.261089 1.399059 1.340824 1.424209 1.442021 1.317073 1.318999 1.390530 1.213608 1.324975 1.264444 1.349694 1.514723 1.500018 1.402020 1.337681 1.465175 1.426742 1.393060 1.418200 1.425280 1.569213 1.575315 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74384 1.22401 0.97469 1.01027 1.08873 0.93081 1.80035 1.78372 1.80334 0.22791 0.22875 0.22721 0.88800 0.68151 0.93141 0.93816 0.59664 0.96598 0.74383 1.22402 0.97461 1.01033 1.08832 0.92837 1.80141 1.78422 1.80189 0.22736 0.22872 0.22792 0.90681 0.68778 0.90653 0.93141 0.60884 0.97009 0.74118 1.22714 0.98035 1.00653 1.09742 0.90767 1.78977 1.78901 1.81198 0.21284 0.21341 0.20921 0.57908 0.55450 0.86746 0.41251 0.56429 0.96443 0.74117 1.22715 0.98009 1.00698 1.09123 0.92871 1.80930 1.78892 1.79280 0.20979 0.21315 0.21266 0.82993 0.55804 0.61397 0.92572 0.51645 0.52453 1.13251 0.85925 0.96442 0.93480 1.28983 0.95476 1.13515 0.51430 0.28016 0.34910 1.13251 0.85924 0.96483 0.93489 1.07284 0.98892 1.31773 0.29072 0.31869 0.53189 1.16023 0.82975 0.92747 0.83052 0.89800 0.75010 1.10446 0.27141 0.04344 0.27405 1.16023 0.82975 0.92787 0.82882 1.06523 0.81131 0.87621 0.22387 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0.75237 0.53458 0.80401 0.90448 0.90944 0.22000 0.01133 0.08688 1.17437 0.81401 0.75244 0.52929 0.94425 0.90188 0.77428 0.14705 -0.04497 0.22774 1.17452 0.81396 0.75219 0.64461 0.82709 0.75802 0.94421 0.20003 -0.01798 0.01487 1.17452 0.81395 0.75192 0.65173 0.93591 0.77198 0.81927 -0.00534 -0.03654 0.24278 0.49924 0.18286 0.51070 0.20525 0.50115 0.15831 0.50983 0.20478 0.51446 0.23802 0.51152 0.21399 0.51094 0.20992 0.51502 0.23069 0.51086 0.22245 0.51149 0.23200 0.51096 0.23010 0.50992 0.22570 0.48232 0.13901 0.48251 0.13910 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 34 35 36 37 38 Cl Cl S S O O N N C C C 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 H H -0.045328 -0.052475 0.071223 0.029410 -0.414273 -0.412275 -0.089444 -0.084164 0.352251 0.357577 0.192513 0.173033 -0.827350 -0.814369 -0.355956 -0.346750 -0.351313 -0.341690 -0.242866 -0.221083 -0.211534 -0.220320 -0.111518 -0.120172 0.317898 0.284046 0.340535 0.285385 0.247527 0.274489 0.279132 0.254285 0.266687 0.256510 0.258947 0.264372 0.378665 0.378396 0.00000 5.49111253e-02 -1.16723032e+00 -6.78171431e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1396 -2.9668 -1.7237 3.4340 -155.8736 -174.2313 -162.9736 -8.5287 3.2208 6.0642 8.4859 -9.8718 1.3859 -8.5287 3.2208 6.0642 -110.8451 -189.6441 -156.2548 27.1080 -38.2896 -80.6493 45.4740 -53.3668 -97.1315 -4.0187 -5303.3940 -9080.0824 -929.7246 489.1527 214.5546 175.6094 76.3816 168.9911 -74.4623 -2379.8142 -1131.1183 -1572.1509 -7.5134 46.8023 107.1644 0 -2592.7324429 7.6E-9 1.425E-5 6.3090395,-7.339441,1.0304015,-6.3408906,2.3945661,4.5085814 C01 [X(C16H14Cl2N2O2S2)] 0.0549111 -1.1672303 -0.6781714 @ 0.000006609 0.000015286 0.000009688 0.000003408 0.000009945 0.000000706 -0.000030974 -0.000015623 -0.000001323 -0.000019722 0.000042193 -0.000038871 0.000000686 -0.000000884 -0.000005286 0.000007945 0.000015597 -0.000002246 0.000007692 0.000000565 0.000016669 0.000005354 -0.000007593 -0.000002386 0.000000369 0.000010333 0.000005085 -0.000015450 0.000008304 -0.000003529 -0.000004139 -0.000001115 -0.000002806 -0.000036330 0.000011945 -0.000007969 0.000024480 -0.000008434 -0.000003684 0.000063695 -0.000074953 0.000035601 -0.000008854 -0.000017649 -0.000007004 -0.000000607 -0.000002724 -0.000006011 0.000003136 -0.000005258 -0.000001341 0.000020346 0.000008220 0.000003505 0.000003043 0.000011038 0.000007437 0.000003021 0.000002194 -0.000003046 0.000001869 -0.000002098 0.000001185 0.000002640 -0.000006913 -0.000000318 -0.000003922 -0.000012425 0.000009960 -0.000003650 0.000000212 -0.000002002 0.000000603 0.000004406 0.000002725 -0.000017376 -0.000002595 0.000003252 -0.000012572 0.000009271 -0.000013637 -0.000016168 0.000005899 -0.000008004 0.000000803 -0.000001047 0.000006218 0.000003236 0.000001264 -0.000006735 0.000002708 -0.000001093 0.000006325 -0.000005593 -0.000000453 0.000002967 -0.000003591 -0.000002659 0.000004769 0.000003364 0.000004012 -0.000005124 0.000006210 -0.000001023 0.000007350 0.000000893 -0.000000294 0.000001465 -0.000003626 0.000000971 0.000006960 0.000010464 0.000003180 -0.000010548 387.2193999999998 AuxInfo=1/0/N:15,17,16,18,19,21,20,22,13,14,9,10,23,24,11,12,1,2,7,8,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:38ClClSSOON2N2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;;;s7s9;s8s10;s3s11;s4s12;s9;s10;s9;s10;s15;s16;s17;s18;s1s19s21;s2s20s22;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000229580 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H14Cl2N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.2193999999998 0 1 AuxInfo=1/0/N:15,17,16,18,19,21,20,22,13,14,9,10,23,24,11,12,1,2,7,8,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:38ClClSSOON2N2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;;;s7s9;s8s10;s3s11;s4s12;s9;s10;s9;s10;s15;s16;s17;s18;s1s19s21;s2s20s22;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30048.inp" -scrdir="/scratch/" chk=000229580-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 000229580 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 35 35 32 32 16 16 14 14 12 12 12 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 1 1 34.9688527 34.9688527 31.9720718 31.9720718 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 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 3 3 0 0 0 0 2 2 0 0 0 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 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 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| 0.000232 0.000062 0.095677 0.028075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.684483e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2539.4111411656 300 680 300 103 103 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 38 38 38 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 0 0 0 0 0 387.2193999999998 AuxInfo=1/0/N:15,17,16,18,19,21,20,22,13,14,9,10,23,24,11,12,1,2,7,8,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:38ClClSSOON2N2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;;;s7s9;s8s10;s3s11;s4s12;s9;s10;s9;s10;s15;s16;s17;s18;s1s19s21;s2s20s22;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.479257 0.000000 8.082970 9.667339 0.000000 7.061397 7.635055 2.266032 0.000000 8.234301 11.207345 3.339817 5.135505 0.000000 9.222509 8.237394 4.642311 3.615861 6.852725 0.000000 6.817172 10.019652 3.539580 4.766897 1.456900 6.710996 0.000000 8.317693 6.821596 5.194416 3.599705 7.417154 1.453779 6.996832 0.000000 4.652022 8.036978 3.892579 4.013456 3.677836 6.650916 2.389048 6.461180 0.000000 6.152639 4.647309 5.610222 3.625726 7.547338 3.682677 6.709832 2.390682 5.431008 0.000000 6.141598 9.218600 2.884404 3.819015 2.294227 6.363546 1.329757 6.503776 1.489661 6.010615 0.000000 7.036520 6.136043 4.563068 2.808088 6.642418 2.301538 6.035185 1.328906 5.236258 1.488796 5.445003 0.000000 7.063004 9.713809 1.919377 3.293445 2.651153 6.215581 2.484153 6.500553 2.619007 6.277760 1.505064 5.569366 0.000000 6.752942 7.039871 3.219585 1.927892 5.144914 2.680543 4.584823 2.492802 4.032596 2.612288 4.016381 1.508912 4.149654 0.000000 4.106029 7.223358 4.154663 3.683661 4.834945 6.728030 3.702075 6.338542 1.422155 5.012571 2.540839 5.065228 3.031431 4.095184 0.000000 6.925468 4.103189 6.921220 4.868391 8.936469 4.250886 8.110739 2.799460 6.813871 1.425941 7.435212 2.533061 7.681837 3.914224 6.331587 0.000000 4.105832 7.963820 5.110257 5.153779 4.242517 7.304095 2.788949 7.018036 1.427449 5.812825 2.530814 5.781490 3.915789 4.718946 2.444502 7.110060 0.000000 4.755773 4.105815 5.636442 3.743888 7.275613 4.833106 6.242659 3.697239 4.570970 1.421182 5.442227 2.532165 5.860192 3.003857 3.993446 2.445294 4.864747 0.000000 2.791280 6.264515 5.478221 4.619826 6.113247 7.433422 4.857963 6.789829 2.469134 5.023609 3.839012 5.471817 4.443258 4.820613 1.412577 6.176095 2.826870 3.744852 0.000000 6.569879 2.794827 8.012401 5.906411 9.910081 5.656893 8.950908 4.205770 7.390465 2.465887 8.224072 3.827706 8.555509 5.077373 6.770087 1.406461 7.556497 2.827336 6.320032 0.000000 2.798710 7.109627 6.232687 5.860478 5.649022 7.953951 4.195632 7.424643 2.469978 5.821181 3.828666 6.137849 5.087737 5.356705 2.828902 6.971165 1.406757 4.663510 2.458501 7.156805 0.000000 4.200364 2.793534 6.932024 5.021024 8.437662 6.114646 7.293655 4.858719 5.381998 2.468302 6.470760 3.832707 6.960799 4.415242 4.645657 2.830442 5.483592 1.412318 3.961609 2.460340 4.920344 0.000000 1.822854 6.205601 6.368021 5.616236 6.432220 8.001382 5.033665 7.307345 2.829208 5.433321 4.318759 5.983049 5.279579 5.387294 2.427907 6.505826 2.426453 4.106139 1.405704 6.528133 1.411016 4.122846 0.000000 5.284110 1.822406 7.998163 5.950960 9.670270 6.436059 8.573779 5.038505 6.756688 2.824917 7.787536 4.313676 8.223211 5.257956 6.031904 2.427130 6.828946 2.425559 5.344855 1.411409 6.232790 1.406017 5.459915 0.000000 7.963702 10.815167 2.390189 4.212561 2.318368 6.922564 2.676235 7.368234 3.456348 7.324929 2.151607 6.526114 1.104056 5.075619 4.001418 8.724808 4.619550 6.953165 5.396313 9.635673 5.868646 8.061470 6.171438 9.324473 0.000000 6.747424 9.403569 2.483289 3.292990 3.697384 6.629899 3.377877 6.757835 2.774923 6.298389 2.187890 5.769537 1.096782 4.490776 2.671401 7.666415 4.175925 5.756837 4.011801 8.431085 5.141128 6.735613 5.054668 8.006799 1.796430 0.000000 7.654056 8.021884 3.041668 2.458131 4.781889 2.256721 4.479936 2.649689 4.511410 3.496181 4.167609 2.157374 4.254036 1.098665 4.832545 4.662892 5.163675 4.043868 5.703605 5.919789 5.980915 5.448035 6.206826 6.225657 5.012275 4.808735 0.000000 5.849050 6.769643 3.503698 2.496890 4.779872 3.670513 3.954152 3.348522 3.189729 2.795607 3.421676 2.183947 3.920390 1.098745 3.396871 4.179167 3.693967 2.719406 4.048710 5.148449 4.295678 4.051523 4.437930 5.076120 4.893587 4.282779 1.807971 0.000000 4.943904 7.514075 3.648933 3.120567 4.968138 6.509768 4.088919 6.194628 2.193709 5.066624 2.782051 5.003109 2.684337 4.039006 1.092677 6.372332 3.446752 4.204037 2.152954 6.890176 3.920919 4.944850 3.406569 6.260551 3.667698 2.028423 4.770362 3.611615 0.000000 7.996827 4.965126 7.214676 5.230106 9.348117 3.853363 8.651078 2.450192 7.576142 2.177025 8.041751 2.734537 8.203174 4.236612 7.174620 1.093452 7.917777 3.434153 7.146270 2.170347 7.890448 3.923880 7.507629 3.421890 9.198505 8.256108 4.785886 4.702210 7.147253 0.000000 4.968386 8.782671 5.371272 5.731114 3.840280 7.543510 2.432411 7.401197 2.177054 6.435406 2.727346 6.251190 4.227066 5.116810 3.433297 7.725627 1.093487 5.631261 3.920340 8.251245 2.169745 6.321324 3.420797 7.613576 4.749489 4.711228 5.355156 4.108050 4.352484 8.456985 0.000000 4.330549 4.948146 4.865330 3.213512 6.317440 4.957874 5.242165 4.075481 3.485115 2.192726 4.390702 2.767429 4.866070 2.642168 2.935696 3.447309 3.876782 1.093779 2.857260 3.920778 3.818452 2.154629 3.326384 3.406810 5.960252 4.771590 3.691781 2.100512 3.221301 4.352452 4.689280 0.000000 2.922668 5.843384 5.988042 4.863091 7.013917 7.766544 5.833961 7.014021 3.459546 5.120832 4.719860 5.735872 5.077162 5.284562 2.180937 6.134571 3.920618 3.818593 1.093757 6.130436 3.448529 3.795869 2.176684 5.084138 6.038805 4.461308 6.254648 4.664678 2.478504 7.132159 5.014092 3.130449 0.000000 7.436986 2.921806 9.005878 6.877486 10.958079 6.304072 10.018218 4.859419 8.482453 3.459505 9.308991 4.710060 9.620578 6.050518 7.852803 2.178638 8.620260 3.921063 7.362960 1.093769 8.177278 3.447327 7.537399 2.178989 10.695744 9.490633 6.829635 6.182945 7.955046 2.511597 9.297269 5.014406 7.121228 0.000000 2.929478 7.354376 7.178357 6.831744 6.292085 8.632638 4.844296 8.073280 3.462755 6.443672 4.708200 6.825822 6.056298 6.131895 3.922631 7.490870 2.178633 5.313731 3.446364 7.583214 1.093759 5.426502 2.179402 6.633319 6.776753 6.181854 6.699696 5.042073 5.014514 8.405786 2.510118 4.598497 4.347603 8.547841 0.000000 3.196802 2.926960 7.246726 5.492941 8.499317 7.014271 7.259826 5.833422 5.155058 3.459928 6.408237 4.713222 6.983995 5.044984 4.334835 3.924299 5.146627 2.182728 3.370458 3.450197 4.370306 1.093890 3.395336 2.177195 8.068716 6.678107 6.090893 4.510453 4.752520 5.017740 6.055317 2.483271 3.126948 4.347985 4.841286 0.000000 8.695072 11.754358 4.215849 5.960194 0.991358 7.313029 1.931815 7.921446 4.316734 8.113648 3.079328 7.196026 3.631168 5.735979 5.587353 9.473868 4.605523 7.871094 6.785412 10.451227 5.993422 9.018337 6.936496 10.229070 3.277243 4.668780 5.279172 5.324368 5.835063 9.857985 3.981374 6.942383 7.744321 11.483834 6.490874 9.080833 0.000000 10.092066 8.693490 5.500099 4.503699 7.723160 0.991505 7.650331 1.928147 7.641947 4.315839 7.337847 3.082780 7.148472 3.659009 7.700067 4.607601 8.275856 5.581632 8.372169 5.996207 8.899908 6.783137 8.933333 6.936017 7.814680 7.556717 3.224485 4.635040 7.457485 3.987643 8.494996 5.822522 8.662735 6.498120 9.550111 7.741476 8.146022 0.000000 C16H14Cl2N2O2S2 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 0 0 0 0 0 387.2193999999998 AuxInfo=1/0/N:15,17,16,18,19,21,20,22,13,14,9,10,23,24,11,12,1,2,7,8,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:38ClClSSOON2N2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;;;s7s9;s8s10;s3s11;s4s12;s9;s10;s9;s10;s15;s16;s17;s18;s1s19s21;s2s20s22;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1956831 0.1245223 0.0827481 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= 17766 NPrTT= 87278 LenC2= 14475 LenP2D= 43065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.74D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 286 286 286 288 288 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2592.39029329105 -2592.09129047326 0.299002817792 -2588.55465353573 3.536636937528 -2592.45119986467 -3.896546328937 -2592.71666570437 -0.265465839700 -2592.71645177314 0.000213931222 -2592.73070419421 -0.014252421069 -2592.73208806761 -0.001383873396 -2592.73233239436 -0.000244326749 -2592.73239802166 -0.000065627299 -2592.73242203839 -0.000024016737 -2592.73244336605 -0.000021327656 -2592.73244520114 -0.000001835087 -2592.73236525939 0.000079941742 -2592.73237249385 -0.000007234457 -2592.73236925768 0.000003236176 -2592.73237302558 -0.000003767905 -2592.73237310383 -0.000000078247 -2592.73237310951 -0.000000005682 -2592.73237310973 -0.000000000223 -2592.73237310993 -0.000000000193 -2592.73237310981 0.000000000113 -2592.73237311 22 2.583707579310e+03 -1.120052261818e+04 3.484671524598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292714 IEndB= 292714 NGot= 939524096 MDV= 939338323 LenX= 939338323 LenY= 939247882 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 1.01D+03 1.05D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 2.82D+02 3.68D+00. 114 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 2.22D+00 2.49D-01. 114 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 2.37D-03 3.43D-03. 104 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 4.42D-07 4.43D-05. 26 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 5.63D-11 5.61D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 9.76D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 589 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.441 -53.106 267.000 -20.359 5.873 162.048 755.751 -149.604 531.243 -87.284 25.266 344.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5567.300S Fri Jan 5 10:50:22 2018 -100.71627 -100.70516 -88.11574 -88.11364 -18.82148 -18.81736 -14.06606 -14.06315 -9.98296 -9.97295 -9.96929 -9.96564 -9.94960 -9.94729 -9.94200 -9.93735 -9.93588 -9.93544 -9.93474 -9.93049 -9.92575 -9.92485 -9.92440 -9.92116 -9.19522 -9.18417 -7.71408 -7.71215 -7.02090 -7.00988 -7.00742 -7.00683 -6.99632 -6.99581 -5.73864 -5.73680 -5.73354 -5.73147 -5.72193 -5.72008 -1.00296 -0.99962 -0.83441 -0.82770 -0.81788 -0.80895 -0.77234 -0.76252 -0.74117 -0.71043 -0.70357 -0.69381 -0.69053 -0.68100 -0.63677 -0.58972 -0.58031 -0.57316 -0.56753 -0.55632 -0.52723 -0.52001 -0.47641 -0.47014 -0.46702 -0.45817 -0.44177 -0.43313 -0.42944 -0.42141 -0.42058 -0.41224 -0.40253 -0.40079 -0.39698 -0.39348 -0.38841 -0.38230 -0.37376 -0.36616 -0.36134 -0.35339 -0.34515 -0.34224 -0.33272 -0.33249 -0.32743 -0.32375 -0.30945 -0.30024 -0.29291 -0.28097 -0.27049 -0.26115 -0.25516 -0.25480 -0.25147 -0.24486 -0.24412 -0.22182 -0.21783 -0.20807 -0.20733 -0.11260 -0.10109 -0.08764 -0.06498 -0.05381 -0.03847 -0.03287 -0.02601 -0.01567 0.00327 0.00822 0.02011 0.02373 0.05723 0.06237 0.08109 0.08582 0.08978 0.09937 0.10600 0.11175 0.12617 0.12756 0.13162 0.13865 0.14276 0.15339 0.15687 0.16234 0.17229 0.17534 0.18226 0.18902 0.19934 0.20752 0.21801 0.23664 0.24375 0.24748 0.25235 0.25795 0.26683 0.27170 0.27726 0.28030 0.29075 0.29646 0.30112 0.30963 0.31898 0.31913 0.32451 0.32509 0.33592 0.33866 0.34361 0.34889 0.35687 0.35922 0.36309 0.37076 0.37473 0.37647 0.38654 0.39351 0.39795 0.40333 0.41245 0.41617 0.41903 0.42016 0.42345 0.43011 0.44142 0.44856 0.45473 0.46385 0.46502 0.47370 0.49046 0.49765 0.50357 0.50817 0.51363 0.51737 0.53222 0.53664 0.54391 0.55368 0.56894 0.57360 0.58044 0.58259 0.58721 0.60038 0.60496 0.60619 0.61011 0.62635 0.63146 0.63751 0.65219 0.66229 0.67149 0.67800 0.68235 0.68685 0.68787 0.69330 0.69854 0.71564 0.72368 0.74146 0.74288 0.75748 0.78515 0.79107 0.81326 0.82482 0.84416 0.85204 0.85874 0.87363 0.88731 0.90515 0.93371 0.95403 0.97223 0.97875 0.98532 0.99731 1.00470 1.01976 1.03469 1.05182 1.08102 1.09833 1.10651 1.10971 1.12175 1.12412 1.14916 1.17300 1.19582 1.21224 1.22843 1.26634 1.30692 1.32686 1.34936 1.35582 1.42085 1.43942 1.46416 1.48784 1.61744 1.62171 5.09194 5.12343 5.12402 5.13705 5.19329 5.21827 5.87282 5.87576 5.89749 5.89817 5.90634 5.90844 7.34537 7.36131 8.79795 8.80946 22.27257 22.28555 22.47655 22.48973 22.54839 22.56165 22.56405 22.59952 22.60112 22.62935 22.66902 22.68068 22.68749 22.69889 22.75726 22.77620 31.47000 31.47228 41.43115 41.43438 191.56700 191.59134 217.69978 217.71093 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 34 35 36 37 38 Cl Cl S S O O N N C C C 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 H H -0.045317 -0.052499 0.071125 0.029408 -0.414322 -0.412291 -0.089442 -0.084121 0.352415 0.357611 0.192641 0.172907 -0.827234 -0.814369 -0.356133 -0.346721 -0.351258 -0.341728 -0.242846 -0.221112 -0.211424 -0.220325 -0.111601 -0.120118 0.317862 0.284001 0.340521 0.285385 0.247472 0.274480 0.279115 0.254324 0.266696 0.256515 0.258923 0.264387 0.378671 0.378400 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl S S O O N N C C C C C C C C C C C C C C C C -0.045317 -0.052499 0.071125 0.029408 -0.035651 -0.033891 -0.089442 -0.084121 0.352415 0.357611 0.192641 0.172907 -0.225371 -0.188462 -0.108662 -0.072241 -0.072143 -0.087405 0.023850 0.035403 0.047499 0.044063 -0.111601 -0.120118 0.00000 1.18285801e+00 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