Gaussian 09 GINC-KIMIK2026 CBGUSER 000207606 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 275.19210319999985 0 1 AuxInfo=1/0/N:14,19,16,10,18,9,17,15,13,12,11,2,8,7,4,3,5,6,1/E:(17,18)/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:30SFO1O1O1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;;s1;;s9;s3s7s9;s4s7s10;s7;s9;s2s13;s13;s1;s15s17;s16s17;s9;s10;s10;s14;s14;s14;s16;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31929.inp" -scrdir="/scratch/" chk=000207606.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 000207606 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 32 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 7 7 7 8 8 9 9 9 9 10 10 10 13 13 14 14 14 15 16 16 17 17 18 19 5 6 8 17 15 11 12 11 12 13 29 30 10 11 14 20 12 21 22 15 16 23 24 25 18 19 26 18 19 27 28 1.447 1.4477 1.7187 1.7316 1.3325 1.1982 1.2022 1.4523 1.4444 1.4334 1.0175 1.0174 1.5402 1.5346 1.521 1.1203 1.5143 1.1098 1.1087 1.4164 1.406 1.0977 1.0976 1.1015 1.3948 1.3968 1.0953 1.3972 1.3967 1.0979 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 8 11 11 12 1 1 29 10 10 10 11 11 14 9 9 9 12 12 21 3 3 7 4 4 7 7 7 15 9 9 9 23 23 24 2 2 13 13 13 19 1 1 18 15 15 17 16 16 17 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 8 17 8 17 17 12 13 13 29 30 30 11 14 20 14 20 20 12 21 22 21 22 22 7 9 9 7 10 10 15 16 16 23 24 25 24 25 25 13 18 18 19 26 26 18 19 19 17 27 27 17 28 28 121.3476 105.9476 109.4152 105.7532 109.2459 103.5862 111.9914 123.9918 124.0151 118.3689 118.3048 109.1752 105.5686 113.6121 110.1928 110.0749 107.7111 109.4692 107.2545 112.4201 112.1207 109.9766 110.1925 104.8997 123.3956 129.0741 107.5302 124.2518 128.1561 107.5911 121.4645 120.4769 118.057 112.5114 111.3688 111.1313 107.4724 106.8971 107.1805 120.0511 117.9442 122.0042 120.1748 120.1202 119.6952 119.5664 119.902 120.5307 118.6036 120.4358 120.9517 120.6047 119.2133 120.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 17 17 5 5 6 6 8 8 12 12 13 13 11 11 13 13 11 11 12 12 11 11 11 14 14 14 20 20 20 10 10 14 14 20 20 10 10 10 11 11 11 20 20 20 9 9 21 21 22 22 7 7 16 16 7 7 15 15 2 2 13 13 13 13 26 26 1 1 19 19 1 1 18 18 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 8 8 8 8 8 17 17 17 17 17 17 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 29 30 29 30 29 30 18 19 18 19 18 19 3 9 3 9 4 10 4 10 15 16 15 16 12 21 22 12 21 22 12 21 22 3 7 3 7 3 7 23 24 25 23 24 25 23 24 25 4 7 4 7 4 7 2 18 2 18 19 26 19 26 17 27 17 27 17 28 17 28 15 27 15 27 16 28 16 28 -4.2505 131.3759 -134.2497 1.3767 110.8829 -113.4907 23.2638 -156.4035 158.2796 -21.3877 -89.373 90.9596 -177.3821 2.5724 2.1548 -177.8906 177.0861 -2.5709 -2.4507 177.8923 30.8293 -149.6355 -149.6887 29.8465 0.0006 -121.0057 121.0924 120.7094 -0.297 -118.1989 -116.0366 122.957 5.0551 178.456 -1.4951 55.4644 -124.4867 -63.8252 116.2237 -55.3136 65.4277 -175.1477 62.8257 -176.4329 -57.0084 -178.9625 -58.2212 61.2033 -178.1366 1.5028 -55.6 124.0394 59.5631 -120.7974 1.4913 -178.7588 -178.0548 1.6951 179.2841 -1.8587 -1.1651 177.6921 178.9724 0.0429 -0.7826 -179.7121 -0.2343 179.2413 -179.0963 0.3793 179.6605 -1.4157 -0.6742 178.2495 -179.1493 1.3801 1.1866 -178.284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 180 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8440 LenP2D= 27199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.24D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00084 0.00481 0.00817 0.01009 0.01125 0.01286 0.01799 0.01822 0.01867 0.02001 0.02071 0.02102 0.02133 0.02143 0.02166 0.02285 0.03099 0.03297 0.03841 0.04218 0.04544 0.05517 0.05643 0.05700 0.06442 0.08724 0.09754 0.10351 0.10720 0.12613 0.13188 0.14484 0.14931 0.15633 0.15913 0.15997 0.16029 0.16041 0.16074 0.17107 0.17506 0.20588 0.21142 0.22371 0.24295 0.24646 0.24897 0.24931 0.25087 0.25156 0.25667 0.26756 0.28051 0.28508 0.29542 0.30055 0.30448 0.31573 0.32206 0.32616 0.32760 0.33544 0.33930 0.33947 0.33968 0.33992 0.34449 0.36520 0.38432 0.41051 0.42509 0.44317 0.44724 0.44759 0.45594 0.45776 0.46771 0.49349 0.50954 0.60397 0.97017 1.01423 1.05850 RFO step: Lambda=-1.14328673D-07. 1 2 3 0.00177239 0.00000316 0.00000000 0.00000293 0.00000055 0.00000055 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.07722 3.07374 3.46767 3.56328 2.64155 2.35626 2.36089 2.71503 2.70605 2.69873 1.95212 1.95269 2.92802 2.90222 2.91452 2.09486 2.88793 2.08984 2.08320 2.67604 2.67327 2.08825 2.08618 2.08436 2.64912 2.66430 2.06480 2.64909 2.65140 2.06767 2.06646 2.16127 1.89047 1.86656 1.83698 1.88334 1.79185 1.96371 2.15510 2.16391 1.90528 1.88277 1.98318 1.82690 2.01929 1.91438 1.95330 1.84663 1.89525 1.85721 1.94867 1.99017 1.89092 1.90743 1.86749 2.16983 2.23245 1.88085 2.17576 2.23300 1.87424 2.09545 2.11479 2.07271 1.93848 1.92896 1.92560 1.88963 1.88442 1.89543 2.07757 2.07030 2.13484 2.10435 2.07951 2.09930 2.04807 2.06928 2.16540 2.03210 2.12175 2.12843 2.05588 2.12035 2.10685 -0.10336 2.05930 -2.44695 -0.28429 1.86706 -2.25347 0.29177 -2.81941 2.65224 -0.45894 -1.69621 1.47580 -2.99763 0.13355 0.11219 -3.03982 3.10874 -0.01374 -0.00089 -3.12338 0.94519 -2.21989 -2.23180 0.88631 0.18201 -1.87791 2.28603 2.34018 0.28027 -1.83898 -1.79235 2.43092 0.31167 2.93817 -0.19252 0.73818 -2.39252 -1.32305 1.82945 -0.94987 1.14781 -3.03882 1.14061 -3.04488 -0.94833 -3.11055 -1.01286 1.08369 3.05169 -0.10983 -1.13383 1.98784 0.89519 -2.26633 0.06010 -3.11536 -3.05857 0.04916 3.13346 -0.01464 -0.03132 3.10377 3.08098 -0.01562 -0.02688 -3.12348 -0.00642 3.11960 -3.14144 -0.01541 -3.12310 -0.02668 -0.01376 3.08266 3.13912 0.01297 0.03015 -3.09600 0.00002 -0.00001 0.00009 -0.00003 0.00009 -0.00007 0.00004 0.00007 -0.00006 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00005 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00017 0.00092 -0.00019 0.00031 -0.00003 0.00005 0.00013 -0.00017 0.00008 0.00007 0.00007 0.00009 -0.00012 0.00025 -0.00007 0.00007 -0.00008 0.00004 -0.00009 0.00013 -0.00001 0.00000 0.00000 0.00004 -0.00007 -0.00001 0.00000 0.00006 -0.00003 0.00000 -0.00047 0.00065 0.00012 -0.00021 0.00048 -0.00065 0.00011 0.00001 -0.00014 -0.00029 -0.00042 -0.00045 0.00022 -0.00030 0.00030 -0.00024 0.00027 -0.00018 0.00007 0.00036 -0.00034 0.00020 -0.00023 -0.00004 0.00000 0.00000 0.00000 0.00006 -0.00011 0.00006 0.00016 -0.00013 -0.00003 -0.00004 -0.00014 0.00001 0.00006 0.00006 0.00006 0.00000 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-0.00180 -0.00231 -0.00235 0.00007 -0.00011 -0.00060 -0.00078 -0.00116 -0.00142 -0.00050 -0.00075 -0.00011 -0.00023 -0.00085 -0.00096 -0.00234 -0.00286 -0.00284 -0.00265 -0.00317 -0.00314 -0.00285 -0.00337 -0.00335 0.00137 0.00156 0.00173 0.00192 0.00186 0.00205 -0.00069 -0.00074 -0.00076 -0.00081 -0.00086 -0.00088 -0.00071 -0.00075 -0.00077 0.00207 0.00234 0.00268 0.00295 0.00262 0.00289 0.00021 -0.00018 0.00032 -0.00006 0.00005 -0.00006 -0.00006 -0.00017 -0.00027 -0.00029 0.00011 0.00010 0.00013 0.00006 0.00024 0.00018 -0.00007 -0.00006 -0.00003 -0.00002 -0.00004 0.00002 -0.00008 -0.00002 3.07719 3.07358 3.46898 3.56305 2.64187 2.35617 2.36095 2.71521 2.70581 2.69879 1.95227 1.95286 2.92807 2.90211 2.91475 2.09480 2.88800 2.08975 2.08325 2.67594 2.67340 2.08824 2.08618 2.08436 2.64915 2.66423 2.06478 2.64909 2.65144 2.06765 2.06646 2.16095 1.89125 1.86658 1.83658 1.88377 1.79126 1.96378 2.15512 2.16380 1.90468 1.88189 1.98237 1.82710 2.01900 1.91464 1.95309 1.84690 1.89510 1.85727 1.94905 1.98981 1.89114 1.90718 1.86746 2.16979 2.23248 1.88086 2.17582 2.23285 1.87434 2.09558 2.11469 2.07268 1.93846 1.92882 1.92563 1.88967 1.88446 1.89547 2.07753 2.07019 2.13497 2.10429 2.07942 2.09946 2.04804 2.06925 2.16546 2.03196 2.12182 2.12849 2.05592 2.12044 2.10671 -0.10704 2.05370 -2.45047 -0.28973 1.86344 -2.25901 0.29008 -2.82114 2.65047 -0.46074 -1.69852 1.47345 -2.99756 0.13344 0.11159 -3.04059 3.10758 -0.01516 -0.00138 -3.12413 0.94508 -2.22011 -2.23265 0.88534 0.17967 -1.88077 2.28319 2.33753 0.27710 -1.84213 -1.79520 2.42755 0.30832 2.93954 -0.19097 0.73990 -2.39060 -1.32119 1.83149 -0.95057 1.14708 -3.03958 1.13980 -3.04574 -0.94921 -3.11126 -1.01361 1.08292 3.05376 -0.10748 -1.13115 1.99079 0.89781 -2.26344 0.06031 -3.11553 -3.05825 0.04909 3.13351 -0.01469 -0.03138 3.10360 3.08071 -0.01591 -0.02677 -3.12339 -0.00629 3.11967 -3.14120 -0.01524 -3.12317 -0.02674 -0.01379 3.08264 3.13908 0.01299 0.03006 -3.09602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000018 0.008419 0.001772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.528048e-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 1 1 1 1 2 3 4 7 7 7 8 8 9 9 9 9 10 10 10 13 13 14 14 14 15 16 16 17 17 18 19 5 6 8 17 15 11 12 11 12 13 29 30 10 11 14 20 12 21 22 15 16 23 24 25 18 19 26 18 19 27 28 1.6284 1.6266 1.835 1.8856 1.3978 1.2469 1.2493 1.4367 1.432 1.4281 1.033 1.0333 1.5494 1.5358 1.5423 1.1086 1.5282 1.1059 1.1024 1.4161 1.4146 1.1051 1.104 1.103 1.4019 1.4099 1.0926 1.4018 1.4031 1.0942 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 5 5 5 6 6 8 11 11 12 1 1 29 10 10 10 11 11 14 9 9 9 12 12 21 3 3 7 4 4 7 7 7 15 9 9 9 23 23 24 2 2 13 13 13 19 1 1 18 15 15 17 16 16 17 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 8 17 8 17 17 12 13 13 29 30 30 11 14 20 14 20 20 12 21 22 21 22 22 7 9 9 7 10 10 15 16 16 23 24 25 24 25 25 13 18 18 19 26 26 18 19 19 17 27 27 17 28 28 123.8319 108.3159 106.9462 105.2514 107.9074 102.6652 112.5125 123.478 123.9826 109.1642 107.8746 113.6277 104.6736 115.697 109.6859 111.916 105.8044 108.5898 106.4102 111.6504 114.0285 108.3416 109.2879 106.9996 124.3222 127.9098 107.7649 124.6621 127.9415 107.386 120.0604 121.1688 118.7574 111.067 110.521 110.3286 108.2675 107.9692 108.6002 119.0358 118.6194 122.3171 120.5706 119.1472 120.2811 117.3458 118.5607 124.0685 116.431 121.5671 121.9498 117.7933 121.4869 120.7137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 17 17 5 5 6 6 8 8 12 12 13 13 11 11 13 13 11 11 12 12 11 11 11 14 14 14 20 20 20 10 10 14 14 20 20 10 10 10 11 11 11 20 20 20 9 9 21 21 22 22 7 7 16 16 7 7 15 15 2 2 13 13 13 13 26 26 1 1 19 19 1 1 18 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 8 8 8 8 8 17 17 17 17 17 17 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 29 30 29 30 29 30 18 19 18 19 18 19 3 9 3 9 4 10 4 10 15 16 15 16 12 21 22 12 21 22 12 21 22 3 7 3 7 3 7 23 24 25 23 24 25 23 24 25 4 7 4 7 4 7 2 18 2 18 19 26 19 26 17 27 17 27 17 28 17 28 15 27 15 27 16 28 16 -5.9223 117.9889 -140.2 -16.2887 106.9746 -129.1141 16.7171 -161.5401 151.9621 -26.2951 -97.1858 84.557 -171.7516 7.6518 6.428 -174.1686 178.1179 -0.7874 -0.0509 -178.9563 54.1554 -127.1901 -127.8727 50.7818 10.4282 -107.5962 130.9797 134.0826 16.0582 -105.3659 -102.6942 139.2814 17.8573 168.3448 -11.0307 42.2944 -137.0811 -75.805 104.8195 -54.4238 65.7649 -174.1115 65.3523 -174.459 -54.3355 -178.2215 -58.0328 62.0908 174.8491 -6.2926 -64.9634 113.8949 51.2904 -129.8513 3.4436 -178.4968 -175.2431 2.8165 179.5339 -0.8386 -1.7945 177.833 176.5271 -0.8952 -1.5402 -178.9625 -0.368 178.74 -179.9912 -0.8832 -178.9402 -1.5286 -0.7881 176.6235 179.8585 0.7432 1.7273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.19210319999985 AuxInfo=1/0/N:14,19,16,10,18,9,17,15,13,12,11,2,8,7,4,3,5,6,1/E:(17,18)/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:30SFO1O1O1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;;s1;;s9;s3s7s9;s4s7s10;s7;s9;s2s13;s13;s1;s15s17;s16s17;s9;s10;s10;s14;s14;s14;s16;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.044937 0.000000 6.729041 2.300973 0.000000 6.761004 4.915995 4.622956 0.000000 1.446990 5.089942 7.069138 7.612645 0.000000 1.447701 6.146383 7.721060 6.898065 2.523723 0.000000 5.979266 2.832873 2.336820 2.342261 6.614111 6.598352 0.000000 1.718692 5.653926 6.999446 7.574198 2.532645 2.529977 6.581664 0.000000 8.295687 4.194718 2.471587 3.633322 8.817287 8.994166 2.409744 8.767556 0.000000 8.277945 4.866523 3.623972 2.446932 8.940691 8.742072 2.387745 8.899739 1.540160 0.000000 6.892031 2.783549 1.198224 3.546180 7.373094 7.701441 1.452338 7.319290 1.534585 2.448619 0.000000 6.896945 4.180671 3.536732 1.202173 7.637777 7.273076 1.444413 7.600455 2.459388 1.514252 2.401398 0.000000 4.546060 2.381623 2.919566 2.929698 5.217367 5.203627 1.433361 5.214265 3.795473 3.772759 2.547840 2.541106 0.000000 9.186178 5.198255 3.050621 4.679896 9.779980 9.915114 3.524159 9.412236 1.520968 2.561641 2.504119 3.583875 4.818030 0.000000 3.997453 1.332538 2.902349 4.257225 4.331656 4.975051 2.485979 4.684733 4.499178 4.820916 3.052738 3.778223 1.416390 5.511407 0.000000 4.016771 3.642141 4.222606 2.865063 4.999823 4.332714 2.464846 4.710153 4.833011 4.463583 3.766736 3.018931 1.405956 5.752387 2.419952 0.000000 1.731580 3.606175 5.138468 5.167595 2.599598 2.597462 4.247863 2.711175 6.574090 6.555505 5.196706 5.200010 2.814576 7.499596 2.400802 2.426572 0.000000 2.708918 2.337349 4.162669 5.223708 2.951895 3.851089 3.770607 3.493223 5.883094 6.133531 4.422909 4.962299 2.458823 6.842092 1.394832 2.817740 1.397226 0.000000 2.713046 4.106832 5.164978 4.149282 3.849472 2.948171 3.742243 3.513220 6.135398 5.846949 4.934746 4.396942 2.429361 7.033865 2.774658 1.396760 1.396733 2.426083 0.000000 8.831426 4.348015 2.837023 4.318741 9.200386 9.587577 3.116418 9.406481 1.120252 2.195036 2.157750 3.190112 4.421172 2.168895 4.904012 5.574873 7.129476 6.295304 6.824669 0.000000 8.909675 5.795269 4.355569 2.795814 9.691167 9.288833 3.165465 9.419717 2.215324 1.109830 3.231483 2.161705 4.488166 2.598806 5.650175 4.967585 7.209285 6.917097 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 0.74090 1.22759 0.97473 1.00654 1.15698 0.38867 1.80091 1.80048 1.79797 0.20793 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-1174.3816 -245.0706 -92.3135 -2.1682 3.7019 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 0 275.19210319999985 AuxInfo=1/0/N:14,19,16,10,18,9,17,15,13,12,11,2,8,7,4,3,5,6,1/E:(17,18)/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:30SFO1O1O1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;;s1;;s9;s3s7s9;s4s7s10;s7;s9;s2s13;s13;s1;s15s17;s16s17;s9;s10;s10;s14;s14;s14;s16;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.223473 0.000000 6.811544 2.922809 0.000000 6.888866 4.610592 4.698851 0.000000 1.628395 5.192281 7.269479 7.666202 0.000000 1.626552 6.408333 7.871606 7.076893 2.871704 0.000000 6.097118 2.810918 2.374678 2.376205 6.742751 6.785493 0.000000 1.835013 5.984180 6.966673 7.873871 2.810163 2.753769 6.744631 0.000000 8.390489 4.168012 2.503300 3.684064 8.911997 9.169091 2.401939 8.878028 0.000000 8.403546 4.720771 3.655481 2.498826 9.047346 8.931528 2.386180 9.086896 1.549439 0.000000 6.977869 2.993180 1.246880 3.576877 7.511324 7.856502 1.436733 7.382156 1.535788 2.442329 0.000000 7.014128 3.952659 3.568248 1.249329 7.717946 7.455556 1.431982 7.820303 2.464578 1.528225 2.385424 0.000000 4.669280 2.425044 2.934625 2.944916 5.369450 5.397988 1.428109 5.383389 3.778495 3.768551 2.523355 2.525108 0.000000 9.438939 5.397389 3.035294 4.904116 10.044038 10.232356 3.645300 9.687090 1.542300 2.617605 2.550591 3.733290 4.941886 0.000000 4.116923 1.397847 3.156569 4.090675 4.434271 5.180176 2.463916 4.910166 4.482941 4.756883 3.130953 3.651019 1.416102 5.681524 0.000000 4.147630 3.708633 4.049483 3.109754 5.215576 4.521497 2.476264 4.833258 4.808655 4.517885 3.657022 3.134180 1.414632 5.827451 2.435996 0.000000 1.885605 3.663550 5.087593 5.152567 2.827919 2.843814 4.211600 2.905179 6.518337 6.526013 5.133082 5.163177 2.783703 7.596953 2.383233 2.408555 0.000000 2.819417 2.407571 4.324609 5.105303 3.047417 4.065353 3.762780 3.729552 5.867584 6.094914 4.469013 4.878357 2.468419 7.010373 1.401852 2.847285 1.401836 0.000000 2.837919 4.209601 5.028477 4.332143 4.095581 3.136333 3.764980 3.613799 6.125642 5.904726 4.859159 4.490353 2.453110 7.136960 2.813388 1.409888 1.403063 2.477365 0.000000 8.762344 4.058541 2.893222 4.224831 9.094156 9.633472 2.989453 9.345994 1.108553 2.187892 2.124829 3.074928 4.270079 2.167409 4.692786 5.463762 6.921362 6.086400 6.709090 0.000000 8.938305 5.653917 4.234276 2.861828 9.730959 9.350702 3.072531 9.516277 2.210914 1.105895 3.113379 2.149915 4.382526 2.671969 5.531697 4.875192 7.079811 6.814545 6.283670 3.034018 0.000000 9.045307 5.167657 4.499952 2.801700 9.582729 9.542663 3.186847 9.877246 2.237640 1.102382 3.298859 2.159554 4.498798 3.286349 5.357250 5.286063 7.191398 6.692320 6.630346 2.393287 1.775135 0.000000 9.345615 5.844403 3.313038 4.868400 10.114525 10.032884 3.749458 9.483531 2.196610 2.856005 2.860395 3.797179 4.956256 1.105053 5.877552 5.603504 7.530581 7.132934 6.912040 3.096895 2.538853 3.705758 0.000000 10.436463 6.237660 4.073088 5.394668 11.014731 11.191680 4.491796 10.752589 2.188868 2.932443 3.506294 4.309500 5.859709 1.103961 6.607372 6.741337 8.575589 7.969173 8.087991 2.496667 2.862744 3.287615 1.790156 0.000000 9.517633 5.353518 2.781524 5.722757 10.033439 10.451306 4.095348 9.630015 2.185695 3.555031 2.761337 4.498743 5.242881 1.102996 5.769688 6.219348 7.735714 7.043592 7.430115 2.519864 3.735876 4.209535 1.786001 1.792236 0.000000 5.013857 4.586905 4.446875 2.752633 6.199929 5.132770 2.699295 5.606492 4.792654 4.261310 3.882322 2.942854 2.168117 5.685967 3.424391 1.092646 3.407610 3.939803 2.176061 5.589733 4.387502 5.060248 5.306067 6.532862 6.220746 0.000000 2.943437 2.660633 4.909914 6.046256 2.577333 4.383744 4.646605 3.832002 6.572622 6.921555 5.191252 5.783336 3.463307 7.714528 2.183649 3.940901 2.187621 1.094165 3.467333 6.649163 7.713919 7.451545 7.932322 8.658570 7.642835 5.033277 0.000000 2.951286 5.301697 5.980247 4.888621 4.434576 2.703469 4.661947 3.604238 6.988242 6.641937 5.785472 5.217646 3.452097 7.928696 3.906233 2.189542 2.175233 3.458142 1.093522 7.644554 6.892447 7.371564 7.592499 8.864436 8.272051 2.532064 4.357146 0.000000 2.383059 6.091122 7.171881 8.531696 2.748637 3.540904 7.212186 1.033020 9.239146 9.586563 7.715301 8.381462 5.879367 10.029427 5.198699 5.537301 3.475679 3.972564 4.404486 9.624000 10.081276 10.363850 9.899132 11.103031 9.870123 6.389292 3.808245 4.543596 0.000000 2.366224 6.934535 7.821668 8.431779 3.446785 2.669030 7.485132 1.033320 9.659000 9.777502 8.188598 8.475538 6.126942 10.437907 5.792711 5.390972 3.635500 4.636255 4.102320 10.187229 10.133480 10.580914 10.156815 11.500789 10.424666 6.036780 4.794233 3.814380 1.729314 0.000000 0.8448179 0.1581690 0.1476557 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= 212 212 212 212 213 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8366 LenP2D= 26825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.97D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1331.94932951388 -1331.66333778644 0.285991727441 -1332.41856096401 -0.755223177569 -1332.50259944247 -0.084038478464 -1332.62508394723 -0.122484504759 -1332.64123668884 -0.016152741607 -1332.64405468100 -0.002817992165 -1332.64421800021 -0.000163319209 -1332.64425262023 -0.000034620016 -1332.64425412552 -0.000001505288 -1332.64422828666 0.000025838857 -1332.64422812119 0.000000165466 -1332.64422852305 -0.000000401856 -1332.64422863933 -0.000000116282 -1332.64422865627 -0.000000016938 -1332.64422865755 -0.000000001276 -1332.64422865763 -0.000000000080 -1332.64422865766 -0.000000000031 -1332.64422866 18 1.329482154989e+03 -6.346195861026e+03 2.077999872951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18775884e+00 -1.55002306e-01 1.18244682e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.062235453 -0.041317730 0.088062910 -0.010157705 -0.034631662 -0.034106369 0.006644005 -0.068348855 0.023104478 0.025675753 0.069989891 -0.003254480 0.059130621 -0.117576717 -0.130587357 0.062938735 0.172240623 0.013440059 -0.000114016 -0.001691147 -0.002232036 0.010466203 -0.020280862 0.040453848 -0.000193440 -0.000121761 -0.011165266 -0.012168652 0.002689330 -0.002595446 -0.017629508 0.066892820 -0.013111822 -0.019348644 -0.064938484 0.002094000 -0.011387464 -0.000191511 0.001466856 -0.008281366 -0.010638164 0.007205357 0.017721732 0.027245033 0.016298906 -0.001203261 0.007977811 0.003554337 -0.055997871 0.001511697 -0.003513326 0.005845864 -0.006774922 -0.001258253 0.006265208 0.014085774 0.007226194 0.003984152 0.001543339 0.007480262 0.003754378 -0.001422852 -0.000548577 0.004221672 0.000440341 0.001068171 0.003181963 0.003473760 0.003148706 -0.004168241 0.002075326 -0.001439346 0.000787024 -0.002040073 -0.000659948 0.001412682 -0.003737518 -0.001022160 -0.002323760 0.001393516 -0.000038614 0.000386685 -0.002086912 -0.001136890 -0.004076607 -0.009286070 -0.009495436 -0.003130688 0.013525980 0.001561240 0.172240623 0.035384123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1332.73139303543 -1332.73141404447 -0.000021009047 -1332.73140807793 0.000005966541 -1332.73141460714 -0.000006529212 -1332.73141484306 -0.000000235920 -1332.73141486679 -0.000000023726 -1332.73141487642 -0.000000009627 -1332.73141487689 -0.000000000470 -1332.73141487689 -0.000000000007 -1332.73141487691 -0.000000000018 -1332.73141488 10 1.327500270089e+03 -6.256537152712e+03 2.034620656175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.324017 -24.304565 -18.782653 -18.781112 -18.780939 -18.780633 -14.088026 -14.043696 -10.044781 -10.039679 -10.030050 -9.997644 -9.983259 -9.958154 -9.955123 -9.953953 -9.951761 -9.942149 -9.913114 -7.914728 -5.934334 -5.933328 -5.931794 -1.136650 -1.005496 -0.995284 -0.986878 -0.909399 -0.898986 -0.835338 -0.831321 -0.782464 -0.732675 -0.726533 -0.682340 -0.658680 -0.626355 -0.606878 -0.591452 -0.567713 -0.548273 -0.511777 -0.493210 -0.487357 -0.471743 -0.470428 -0.463267 -0.457183 -0.434530 -0.432990 -0.418522 -0.415932 -0.407953 -0.404975 -0.398747 -0.394824 -0.383218 -0.373652 -0.367341 -0.356840 -0.352427 -0.347088 -0.341369 -0.320280 -0.297572 -0.286286 -0.266827 -0.266481 -0.259800 -0.256044 -0.255317 -0.254095 -0.242941 -0.233902 -0.104318 -0.096676 -0.088003 -0.076501 -0.049932 -0.027827 -0.022452 -0.002656 0.025031 0.045832 0.058407 0.068324 0.075086 0.092360 0.096761 0.111049 0.112095 0.113865 0.119177 0.128879 0.133324 0.143778 0.153299 0.158271 0.163605 0.182715 0.190298 0.194350 0.210933 0.213404 0.222594 0.236122 0.248683 0.255274 0.257073 0.260198 0.272699 0.296782 0.297311 0.304719 0.311624 0.316065 0.319235 0.336920 0.338848 0.345328 0.351546 0.363570 0.371972 0.375651 0.381649 0.390342 0.394047 0.408294 0.412069 0.416900 0.423698 0.434471 0.446429 0.459950 0.465956 0.485345 0.493536 0.498996 0.509202 0.519364 0.525675 0.535563 0.548891 0.562907 0.579813 0.587452 0.600960 0.605844 0.628512 0.653467 0.655875 0.674332 0.689808 0.705734 0.728563 0.748148 0.768497 0.774753 0.780829 0.784225 0.795994 0.810716 0.822104 0.855825 0.876534 0.880702 0.887810 0.893555 0.909684 0.921244 0.942780 0.954174 0.958591 0.980830 0.982340 0.991647 1.007433 1.031243 1.045543 1.073358 1.077012 1.087705 1.104400 1.120216 1.129827 1.180161 1.184669 1.247677 1.285971 1.395103 1.398965 1.442686 1.469250 1.518289 1.642061 1.691085 1.934132 5.021744 5.039869 5.085139 7.339147 22.238094 22.369807 22.428548 22.490078 22.537220 22.538761 22.584742 22.607158 22.641050 22.664593 22.733854 31.366236 31.497189 41.418526 41.426798 41.512813 41.531448 52.970522 191.578428 121.098372 37.167331 29.116781 29.116593 29.118738 29.118870 22.043475 22.047531 15.957243 15.956476 15.956106 15.955429 15.953223 15.953061 15.954361 15.954410 15.957167 15.955058 15.957038 18.407797 17.470068 17.476174 17.477497 3.655804 2.385495 2.556462 2.663089 2.248497 2.840624 1.751104 1.945223 1.512137 1.756288 1.822157 1.682529 2.166329 1.803062 1.754133 2.026067 1.548146 1.596173 1.998827 1.446908 1.367174 2.119122 1.634356 1.471593 1.968913 1.668294 1.333794 1.702749 1.943191 2.430851 1.830636 1.849258 1.476035 2.093967 1.680155 1.574926 1.635981 1.968526 2.137467 1.374637 1.552627 1.673531 1.976133 1.780748 2.033049 2.085744 2.207929 2.337794 2.111195 2.008687 2.393220 2.003402 3.156860 2.201303 1.624285 2.364086 2.592470 2.849511 2.788486 2.600670 1.295629 1.897206 1.475133 1.317862 1.431665 1.477689 1.786553 1.414739 1.488919 1.400502 1.414190 1.666030 1.997029 1.746102 1.284662 1.326045 1.313886 1.113940 1.630291 1.671834 1.587548 1.500814 1.532872 1.603033 1.555837 1.367655 1.930072 1.615955 1.673352 1.649255 1.552211 2.126752 1.647887 2.026978 2.207657 2.000985 1.895454 2.041767 2.213269 2.293256 1.946002 2.127661 2.180110 1.818086 2.134880 2.022078 1.997893 1.940672 1.957159 1.639213 2.289547 2.300810 2.334282 2.518321 2.700620 2.271951 2.158175 2.001276 2.452278 2.666247 2.829969 2.382077 2.686725 2.271320 2.437051 2.079908 2.249250 2.303791 2.511287 2.542971 2.313512 2.264399 2.700305 2.707994 2.659097 2.535900 2.596653 2.610748 2.587338 2.600211 2.779147 2.913132 3.042204 2.923345 2.794638 3.041574 2.731373 2.964154 3.113569 3.294261 3.075495 2.997149 3.094154 3.140315 3.104282 2.818101 2.652503 2.742460 3.045689 3.386091 2.744862 3.042238 3.146319 2.743914 2.675718 2.847275 3.300484 4.584182 3.234536 3.945847 4.697079 5.129617 5.173917 6.434418 13.819823 13.870731 13.880635 29.740047 57.405982 57.406362 57.408272 57.408109 57.408053 57.405806 57.394981 57.394779 57.379190 57.395526 57.385529 80.077949 80.073486 105.855491 105.853750 105.844246 105.843593 135.433672 495.369326 1.327500270089D+03 PT5405.200S 2017-11-13T12:42:30.000+01:00 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 S F O O O O N N C C C C C C C C C C C H H H H H H H H H H H 1.130204 -0.134597 -0.129308 -0.161901 -0.556968 -0.558580 -0.340789 -0.818539 -0.165177 -0.558031 0.142595 0.172105 0.297035 -0.726502 0.288841 -0.278166 -0.084741 -0.367231 -0.243846 0.268697 0.264820 0.268875 0.225244 0.233670 0.255551 0.294386 0.303608 0.279398 0.349115 0.350233 0.00000 -18.78063 -14.08803 -14.04370 -10.04478 -10.03968 -10.03005 -9.99764 -9.98326 -9.95815 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 0.74104 1.22737 0.97782 1.00508 1.14726 0.58058 1.79824 1.79684 1.79554 0.20920 0.20807 0.20946 0.71324 0.70858 0.68008 0.52434 0.30535 0.41865 1.13099 0.86129 1.02826 0.91787 1.34504 1.26897 1.30081 0.45064 0.42094 0.44463 1.13254 0.85912 0.98000 0.85413 1.29184 1.07432 1.00629 0.39412 0.24988 0.32988 1.13254 0.85913 0.97939 0.85365 1.28376 1.07646 1.01274 0.38639 0.25095 0.34668 1.13287 0.85888 0.98114 1.01243 1.21482 1.04702 0.99783 0.49240 0.42119 0.37147 1.13288 0.85888 0.98100 1.01537 1.19779 0.85210 1.20944 0.48384 0.30045 0.49919 1.15924 0.83088 0.82380 0.75686 0.96003 1.00639 1.11553 0.12314 0.13076 0.42201 1.15963 0.83079 0.85604 0.86143 1.14413 0.94257 0.89640 0.52181 0.20810 0.29539 1.17428 0.81411 0.72473 0.58402 0.85963 0.86746 0.91264 0.06043 0.03415 0.13304 1.17422 0.81417 0.72399 0.67019 0.87130 0.87824 0.94756 0.11809 0.07654 0.26691 1.17462 0.81397 0.79760 0.27075 0.90029 0.82047 0.73646 0.09741 0.09690 0.13873 1.17462 0.81405 0.79856 0.25582 0.90559 0.83069 0.72282 0.11030 0.08346 0.15361 1.17430 0.81409 0.75861 0.32446 0.81285 0.91498 0.87014 -0.11360 0.01552 0.08829 1.17424 0.81437 0.72552 0.70324 0.89402 0.93838 0.87908 0.18310 0.23721 0.15518 1.17449 0.81382 0.77913 0.32093 0.89844 0.79651 0.79923 -0.04800 0.07205 0.12087 1.17439 0.81401 0.75829 0.53986 0.92134 0.88658 0.80321 0.02758 0.15501 0.19766 1.17446 0.81388 0.75252 0.58011 0.78296 0.91263 0.87316 -0.07383 0.06016 0.14323 1.17430 0.81405 0.74936 0.57717 0.90671 0.89921 0.83836 0.02437 0.18188 0.19952 1.17436 0.81406 0.75324 0.55569 0.91967 0.88684 0.81554 0.01381 0.12741 0.17682 0.50872 0.21322 0.50466 0.23121 0.50659 0.22313 0.50929 0.27181 0.51001 0.26320 0.50725 0.23712 0.50954 0.21645 0.49869 0.18452 0.50584 0.20845 0.48560 0.17902 0.48439 0.17199 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 S F O O O O N N C C C C C C C C C C C H H H H H H H H H H H 0.953275 -0.169449 -0.172118 -0.181684 -0.530052 -0.530953 -0.328633 -0.716287 -0.164490 -0.541197 0.152795 0.150490 0.340376 -0.704334 0.272532 -0.277919 -0.019273 -0.364935 -0.237443 0.278063 0.264129 0.270282 0.218898 0.226788 0.255629 0.274016 0.316790 0.285709 0.335377 0.343618 0.00000 -1.83418410e+00 -2.62032188e-01 1.21100137e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6620 -0.6660 3.0781 5.6261 -103.7622 -130.3550 -117.4635 -11.3097 16.1963 5.0975 13.4314 -13.1615 -0.2699 -11.3097 16.1963 5.0975 -253.6124 -31.2214 -9.3599 -14.3387 -56.9856 83.1282 -27.8323 4.4237 11.2927 -23.2410 -7326.3337 -1138.5625 -554.3688 -307.0293 488.2094 -24.9401 49.9924 -25.8771 16.5371 -1530.9023 -1277.7292 -269.1584 -70.3306 -11.4540 5.7221 0 -1332.7314149 5.51E-9 3.611E-5 9.9858997,-9.7852187,-0.200681,-8.4084807,12.0415336,3.7898495 C01 [X(C11H11F1N2O4S1)] -1.8341841 -0.2620322 1.2110014 @ -0.000038119 0.000068489 -0.000065480 -0.000037576 -0.000054779 -0.000065207 -0.000027730 0.000062094 -0.000030412 0.000008026 0.000040689 0.000002805 0.000006569 -0.000017887 -0.000015181 -0.000004264 -0.000014936 0.000006568 -0.000017881 0.000081278 -0.000045782 -0.000047330 -0.000030776 0.000094021 0.000051799 -0.000011712 -0.000055383 -0.000027033 0.000037723 0.000046927 -0.000035575 -0.000118390 0.000061695 0.000055639 -0.000068974 0.000038558 -0.000007901 -0.000038779 -0.000030504 -0.000011602 0.000001440 0.000018002 0.000054343 0.000073502 0.000092812 0.000022172 0.000046102 0.000018113 0.000033721 0.000006846 0.000000891 0.000006109 -0.000038535 -0.000029149 -0.000028902 -0.000003891 0.000007384 -0.000009264 0.000000754 0.000010323 -0.000001063 0.000005519 -0.000021936 0.000003012 -0.000011333 -0.000009630 0.000003458 -0.000000562 -0.000000568 0.000000263 0.000005455 -0.000005533 -0.000005247 -0.000000535 -0.000001763 -0.000008127 -0.000004127 -0.000011606 -0.000001206 0.000007150 0.000003985 0.000015434 -0.000007306 -0.000002537 0.000020273 -0.000008265 -0.000009321 0.000028004 -0.000006254 -0.000002093 275.19210319999985 AuxInfo=1/0/N:14,19,16,10,18,9,17,15,13,12,11,2,8,7,4,3,5,6,1/E:(17,18)/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:30SFO1O1O1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;;s1;;s9;s3s7s9;s4s7s10;s7;s9;s2s13;s13;s1;s15s17;s16s17;s9;s10;s10;s14;s14;s14;s16;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000207606 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H11FN2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.19210319999985 0 1 AuxInfo=1/0/N:14,19,16,10,18,9,17,15,13,12,11,2,8,7,4,3,5,6,1/E:(17,18)/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:30SFO1O1O1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;;s1;;s9;s3s7s9;s4s7s10;s7;s9;s2s13;s13;s1;s15s17;s16s17;s9;s10;s10;s14;s14;s14;s16;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-496.inp" -scrdir="/scratch/" chk=000207606-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 000207606 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 32 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000131 0.000036 0.017990 0.004094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.827997e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1561.6848126638 220 512 220 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 275.19210319999985 AuxInfo=1/0/N:14,19,16,10,18,9,17,15,13,12,11,2,8,7,4,3,5,6,1/E:(17,18)/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:30SFO1O1O1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;;s1;;s9;s3s7s9;s4s7s10;s7;s9;s2s13;s13;s1;s15s17;s16s17;s9;s10;s10;s14;s14;s14;s16;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.223473 0.000000 6.811543 2.922809 0.000000 6.888865 4.610592 4.698850 0.000000 1.628395 5.192281 7.269478 7.666201 0.000000 1.626553 6.408334 7.871606 7.076892 2.871704 0.000000 6.097117 2.810918 2.374678 2.376204 6.742750 6.785493 0.000000 1.835012 5.984180 6.966673 7.873870 2.810163 2.753769 6.744631 0.000000 8.390488 4.168012 2.503300 3.684065 8.911996 9.169091 2.401940 8.878028 0.000000 8.403546 4.720771 3.655481 2.498827 9.047346 8.931529 2.386181 9.086896 1.549439 0.000000 6.977869 2.993180 1.246880 3.576877 7.511323 7.856502 1.436733 7.382155 1.535788 2.442329 0.000000 7.014127 3.952659 3.568248 1.249329 7.717945 7.455556 1.431982 7.820303 2.464579 1.528225 2.385425 0.000000 4.669280 2.425044 2.934624 2.944915 5.369450 5.397989 1.428108 5.383389 3.778494 3.768551 2.523355 2.525107 0.000000 9.438939 5.397389 3.035294 4.904117 10.044037 10.232356 3.645301 9.687090 1.542300 2.617605 2.550591 3.733291 4.941885 0.000000 4.116922 1.397847 3.156569 4.090675 4.434270 5.180176 2.463916 4.910166 4.482942 4.756884 3.130953 3.651020 1.416103 5.681524 0.000000 4.147630 3.708634 4.049483 3.109754 5.215576 4.521498 2.476264 4.833257 4.808656 4.517886 3.657022 3.134180 1.414632 5.827451 2.435997 0.000000 1.885605 3.663550 5.087593 5.152566 2.827918 2.843815 4.211599 2.905179 6.518337 6.526013 5.133082 5.163176 2.783703 7.596952 2.383233 2.408555 0.000000 2.819417 2.407571 4.324608 5.105303 3.047417 4.065354 3.762779 3.729552 5.867584 6.094915 4.469013 4.878357 2.468419 7.010373 1.401851 2.847286 1.401836 0.000000 2.837919 4.209601 5.028476 4.332142 4.095580 3.136333 3.764979 3.613799 6.125641 5.904726 4.859158 4.490353 2.453109 7.136960 2.813388 1.409888 1.403063 2.477365 0.000000 8.762343 4.058541 2.893222 4.224831 9.094156 9.633472 2.989453 9.345993 1.108553 2.187891 2.124829 3.074929 4.270079 2.167410 4.692787 5.463762 6.921362 6.086400 6.709090 0.000000 8.938305 5.653917 4.234276 2.861828 9.730959 9.350702 3.072531 9.516277 2.210914 1.105895 3.113378 2.149915 4.382526 2.671969 5.531698 4.875192 7.079811 6.814545 6.283669 3.034018 0.000000 9.045307 5.167657 4.499952 2.801700 9.582728 9.542663 3.186847 9.877245 2.237641 1.102382 3.298859 2.159554 4.498798 3.286349 5.357251 5.286063 7.191398 6.692320 6.630346 2.393287 1.775135 0.000000 9.345615 5.844404 3.313038 4.868400 10.114525 10.032885 3.749459 9.483531 2.196611 2.856005 2.860395 3.797180 4.956256 1.105053 5.877553 5.603505 7.530582 7.132935 6.912040 3.096896 2.538853 3.705759 0.000000 10.436462 6.237659 4.073087 5.394668 11.014730 11.191680 4.491796 10.752588 2.188867 2.932442 3.506293 4.309500 5.859708 1.103961 6.607372 6.741337 8.575588 7.969173 8.087991 2.496667 2.862744 3.287615 1.790156 0.000000 9.517633 5.353518 2.781524 5.722757 10.033439 10.451306 4.095349 9.630015 2.185694 3.555031 2.761338 4.498744 5.242881 1.102996 5.769689 6.219349 7.735714 7.043592 7.430114 2.519865 3.735876 4.209535 1.786001 1.792236 0.000000 5.013856 4.586905 4.446874 2.752632 6.199928 5.132771 2.699294 5.606492 4.792654 4.261310 3.882321 2.942853 2.168117 5.685967 3.424391 1.092645 3.407610 3.939803 2.176061 5.589732 4.387502 5.060248 5.306067 6.532861 6.220745 0.000000 2.943437 2.660633 4.909914 6.046256 2.577332 4.383745 4.646604 3.832002 6.572622 6.921555 5.191252 5.783336 3.463307 7.714528 2.183648 3.940901 2.187621 1.094165 3.467333 6.649163 7.713919 7.451545 7.932322 8.658569 7.642835 5.033276 0.000000 2.951286 5.301698 5.980247 4.888621 4.434576 2.703470 4.661947 3.604238 6.988243 6.641938 5.785472 5.217646 3.452097 7.928696 3.906234 2.189542 2.175233 3.458142 1.093523 7.644555 6.892448 7.371564 7.592500 8.864435 8.272051 2.532064 4.357147 0.000000 2.383059 6.091122 7.171880 8.531695 2.748637 3.540904 7.212185 1.033020 9.239145 9.586563 7.715300 8.381461 5.879367 10.029427 5.198698 5.537301 3.475679 3.972564 4.404486 9.624000 10.081275 10.363849 9.899132 11.103030 9.870123 6.389291 3.808244 4.543596 0.000000 2.366224 6.934536 7.821668 8.431779 3.446784 2.669030 7.485132 1.033320 9.659000 9.777502 8.188598 8.475537 6.126942 10.437907 5.792711 5.390972 3.635501 4.636255 4.102320 10.187229 10.133481 10.580914 10.156815 11.500789 10.424666 6.036780 4.794232 3.814381 1.729313 0.000000 C11H11FN2O4S 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 0 275.19210319999985 AuxInfo=1/0/N:14,19,16,10,18,9,17,15,13,12,11,2,8,7,4,3,5,6,1/E:(17,18)/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:30SFO1O1O1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;;s1;;s9;s3s7s9;s4s7s10;s7;s9;s2s13;s13;s1;s15s17;s16s17;s9;s10;s10;s14;s14;s14;s16;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8448179 0.1581690 0.1476558 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= 9870 NPrTT= 50517 LenC2= 8366 LenP2D= 26825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.97D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1331.98202240919 -1331.18542541361 0.796596995581 -1332.23446951959 -1.049044105975 -1332.20124150954 0.033228010043 -1332.64734331594 -0.446101806394 -1332.67340288409 -0.026059568149 -1332.71556972077 -0.042166836681 -1332.72888539350 -0.013315672735 -1332.73113821202 -0.002252818518 -1332.73134424110 -0.000206029077 -1332.73137801409 -0.000033772995 -1332.73138221308 -0.000004198987 -1332.73140894788 -0.000026734800 -1332.73140824920 0.000000698683 -1332.73140916010 -0.000000910908 -1332.73140921044 -0.000000050331 -1332.73140924943 -0.000000038997 -1332.73140925500 -0.000000005567 -1332.73140925532 -0.000000000322 -1332.73140925537 -0.000000000050 -1332.73140925537 0.000000000003 -1332.73140926 21 1.327500295804e+03 -6.256537225401e+03 2.034620707677e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906120. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.16D-14 1.08D-09 XBig12= 3.82D+02 6.87D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.16D-14 1.08D-09 XBig12= 2.27D+02 3.09D+00. 90 vectors produced by pass 2 Test12= 1.16D-14 1.08D-09 XBig12= 7.32D-01 1.19D-01. 90 vectors produced by pass 3 Test12= 1.16D-14 1.08D-09 XBig12= 5.74D-04 2.04D-03. 80 vectors produced by pass 4 Test12= 1.16D-14 1.08D-09 XBig12= 1.43D-07 3.01D-05. 16 vectors produced by pass 5 Test12= 1.16D-14 1.08D-09 XBig12= 1.87D-11 4.75D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.08D-09 XBig12= 2.67D-15 9.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 459 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.664 -0.777 158.179 5.237 6.205 118.842 361.382 8.128 395.092 5.729 38.888 252.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1981.700S 2017-11-13T12:54:56.000+01:00 -88.32402 -24.30456 -18.78265 -18.78111 -18.78094 -18.78063 -14.08802 -14.04370 -10.04478 -10.03968 -10.03005 -9.99764 -9.98326 -9.95815 -9.95512 -9.95395 -9.95176 -9.94215 -9.91311 -7.91473 -5.93433 -5.93333 -5.93179 -1.13665 -1.00550 -0.99528 -0.98688 -0.90940 -0.89899 -0.83534 -0.83132 -0.78246 -0.73267 -0.72653 -0.68234 -0.65868 -0.62635 -0.60688 -0.59145 -0.56771 -0.54827 -0.51178 -0.49321 -0.48736 -0.47174 -0.47043 -0.46327 -0.45718 -0.43453 -0.43299 -0.41852 -0.41593 -0.40795 -0.40497 -0.39875 -0.39482 -0.38322 -0.37365 -0.36734 -0.35684 -0.35243 -0.34709 -0.34137 -0.32028 -0.29757 -0.28629 -0.26683 -0.26648 -0.25980 -0.25604 -0.25532 -0.25409 -0.24294 -0.23390 -0.10432 -0.09668 -0.08800 -0.07650 -0.04993 -0.02783 -0.02245 -0.00266 0.02503 0.04583 0.05841 0.06833 0.07509 0.09236 0.09676 0.11105 0.11210 0.11387 0.11918 0.12888 0.13332 0.14378 0.15330 0.15827 0.16361 0.18272 0.19030 0.19435 0.21093 0.21341 0.22260 0.23613 0.24869 0.25528 0.25707 0.26020 0.27269 0.29679 0.29731 0.30472 0.31163 0.31607 0.31924 0.33692 0.33884 0.34533 0.35155 0.36357 0.37197 0.37565 0.38165 0.39034 0.39405 0.40830 0.41207 0.41690 0.42370 0.43447 0.44643 0.45995 0.46596 0.48534 0.49354 0.49900 0.50920 0.51936 0.52566 0.53557 0.54889 0.56290 0.57981 0.58745 0.60097 0.60584 0.62851 0.65347 0.65588 0.67434 0.68981 0.70573 0.72856 0.74814 0.76849 0.77475 0.78083 0.78422 0.79599 0.81071 0.82210 0.85582 0.87653 0.88070 0.88781 0.89355 0.90968 0.92124 0.94278 0.95417 0.95859 0.98083 0.98234 0.99165 1.00743 1.03125 1.04555 1.07336 1.07701 1.08771 1.10440 1.12022 1.12983 1.18017 1.18467 1.24768 1.28597 1.39510 1.39896 1.44268 1.46926 1.51829 1.64206 1.69108 1.93413 5.02174 5.03987 5.08514 7.33915 22.23809 22.36981 22.42855 22.49008 22.53722 22.53876 22.58474 22.60716 22.64105 22.66459 22.73385 31.36624 31.49719 41.41852 41.42680 41.51281 41.53145 52.97052 191.57843 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 S F O O O O N N C C C C C C C C C C C H H H H H H H H H H H 0.953260 -0.169451 -0.172123 -0.181674 -0.530049 -0.530945 -0.328658 -0.716285 -0.164465 -0.541156 0.152822 0.150459 0.340371 -0.704337 0.272530 -0.277915 -0.019254 -0.364937 -0.237466 0.278049 0.264119 0.270268 0.218896 0.226786 0.255629 0.274018 0.316799 0.285716 0.335378 0.343618 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 F O O O O N N C C C C C C C C C C C 0.953260 -0.169451 -0.172123 -0.181674 -0.530049 -0.530945 -0.328658 -0.037290 0.113584 -0.006769 0.152822 0.150459 0.340371 -0.003027 0.272530 -0.003897 -0.019254 -0.048139 0.048251 0.00000 -1.80756567e+00 -2.58076183e-01 1.25120823e+00 2.40664182e+02 -7.76975001e-01 1.58179494e+02 5.23716117e+00 6.20521491e+00 1.18842215e+02 -6.7524 -1.8452 0.0009 0.0016 0.0016 3.6086 24.7750 34.8987 45.1510 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 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 24.6646 34.8927 45.1404 57.1474 76.6523 99.0243 112.9489 126.2283 148.1201 168.5701 186.3740 213.5660 227.9161 241.6695 259.3863 279.2052 303.5083 320.0787 328.1933 355.5628 385.4480 419.3096 443.4331 458.8976 471.1001 516.5020 525.8213 568.8024 570.2653 578.5453 613.4854 618.9116 673.6702 724.5048 734.1309 786.1167 799.6514 827.8901 831.6943 863.9708 895.0299 907.8896 912.8065 930.8321 961.1797 977.6217 1044.9014 1055.6605 1074.0411 1084.6613 1110.9583 1131.6057 1148.1744 1165.4937 1187.5151 1200.1308 1244.2531 1256.6115 1282.8126 1307.5121 1341.2339 1390.5226 1394.6558 1403.2253 1443.4691 1474.0480 1480.0554 1482.3892 1534.8488 1597.6066 1602.3957 1646.1350 1705.6924 2991.9691 2994.4618 3017.3675 3086.1444 3090.2768 3103.3814 3168.3937 3171.0071 3188.6095 3372.2125 3540.4924 6.7908 5.1455 4.3162 6.5703 3.5587 4.5049 3.0238 2.6808 9.5159 8.2851 5.9156 1.0582 7.0585 4.3434 3.2505 4.8968 6.9020 4.9469 8.0629 3.5684 6.4197 6.5661 7.7617 3.4384 3.5110 4.7364 6.1180 6.2819 4.2423 4.7247 4.0272 7.7279 6.4281 4.0822 3.5923 1.7971 9.7113 2.3745 2.1627 4.3122 1.4963 1.5978 3.9425 2.5090 1.4992 2.7081 1.9902 1.8693 1.5390 2.4492 2.9887 1.9812 2.6571 2.0528 1.5681 3.0059 1.4180 1.3745 1.4422 1.7818 4.2105 10.7885 1.1968 4.1816 1.0844 1.0498 1.0519 3.2582 1.0853 8.9042 7.6235 12.2541 12.4960 1.0461 1.0721 1.0641 1.0995 1.0997 1.1002 1.0898 1.0931 1.0972 1.0414 1.1006 0.0024 0.0037 0.0052 0.0126 0.0123 0.0260 0.0227 0.0252 0.1230 0.1387 0.1211 0.0284 0.2160 0.1495 0.1289 0.2249 0.3746 0.2986 0.5117 0.2658 0.5619 0.6802 0.8992 0.4266 0.4591 0.7445 0.9966 1.1975 0.8128 0.9317 0.8930 1.7441 1.7188 1.2625 1.1407 0.6543 3.6587 0.9589 0.8814 1.8965 0.7062 0.7759 1.9354 1.2808 0.8161 1.5250 1.2802 1.2274 1.0460 1.6977 2.1733 1.4948 2.0638 1.6429 1.3028 2.5509 1.2934 1.2788 1.3983 1.7948 4.4626 12.2905 1.3715 4.8511 1.3312 1.3439 1.3576 4.2184 1.5064 13.3901 11.5331 19.5642 21.4202 5.5175 5.6639 5.7082 6.1699 6.1875 6.2431 6.4456 6.4762 6.5723 6.9775 8.1285 0.5366 1.3875 0.2529 1.4317 2.8325 10.9520 6.1632 32.8234 0.7972 1.1986 1.0848 0.2975 2.7392 1.0539 5.2961 6.9022 10.0844 4.3615 27.8413 2.6821 4.5112 8.7044 59.9078 20.0223 151.1485 5.4971 0.1782 13.8207 6.6378 11.7302 27.1601 34.4081 5.6864 16.8425 1.2383 151.9244 52.5303 70.9687 20.4454 25.8605 24.9676 7.0510 55.7905 3.4746 0.6647 3.5691 14.5307 25.8799 22.9452 49.7058 22.0283 21.7003 186.6260 55.6049 12.8150 32.3073 22.0381 8.1914 6.8358 0.4033 306.7229 6.2353 22.0828 36.8195 17.0850 16.6391 9.4361 179.4698 25.3692 25.2062 2.5991 455.1731 0.8819 14.3353 16.4282 5.7038 3.8077 29.1400 11.9699 1.3478 15.1331 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