Gaussian 09 GINC-KIMIK2102 CBGUSER 000155115 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 287.23770959999985 0 1 AuxInfo=1/0/N:18,16,17,14,12,11,13,10,9,15,3,4,5,8,6,7,2,1/E:(11,12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:30SSFFFO1O1NC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s8;s9;s10;s9;s2s11;s12s13;s3s4s5s10;s1;s2;s17;s8;s11;s12;s14;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30663.inp" -scrdir="/scratch/" chk=000155115.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000155115 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 32 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 3 4 5 8 8 9 9 10 10 11 11 12 12 13 14 16 16 16 17 17 17 18 18 18 6 7 8 16 13 17 15 15 15 9 19 10 12 11 15 13 20 14 21 14 22 23 24 25 18 26 27 28 29 30 1.4511 1.4495 1.7213 1.779 1.782 1.8152 1.3651 1.365 1.364 1.4297 1.029 1.3949 1.3949 1.3949 1.4937 1.395 1.0874 1.3948 1.0855 1.3949 1.0874 1.0913 1.0931 1.0895 1.5168 1.0952 1.0944 1.0955 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 13 1 1 9 8 8 10 9 9 11 10 10 13 9 9 14 2 2 11 12 12 13 3 3 3 4 4 5 1 1 1 23 23 24 2 2 2 18 18 26 17 17 17 28 28 29 1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 8 16 8 16 16 17 9 19 19 10 12 12 11 15 15 13 20 20 14 21 21 11 14 14 13 22 22 4 5 10 5 10 10 23 24 25 24 25 25 18 26 27 26 27 27 28 29 30 29 30 30 120.5576 108.3661 106.8578 110.9934 107.8681 100.1857 101.7419 118.1374 115.1096 113.2404 120.8486 119.1467 120.0047 120.0054 121.0482 118.9464 119.9911 120.0698 119.9387 119.99 121.3102 118.6646 120.0415 119.9645 119.9939 120.0149 118.949 121.0346 105.2109 105.6523 113.5386 105.6587 113.5015 112.5376 109.4102 107.4284 109.9586 109.1893 111.99 108.7506 110.5667 109.942 109.0649 108.7998 110.3858 108.0422 111.5216 111.5493 109.9101 108.5578 107.556 107.5834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 16 16 6 6 6 7 7 7 8 8 8 17 17 13 13 13 1 1 19 19 8 8 12 12 8 8 10 10 9 9 15 15 9 9 9 11 11 11 10 10 20 20 9 9 21 21 2 2 11 11 2 2 2 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 13 13 17 17 17 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 9 19 9 19 9 19 23 24 25 23 24 25 23 24 25 11 14 18 26 27 10 12 10 12 11 15 11 15 14 21 14 21 13 20 13 20 3 4 5 3 4 5 2 14 2 14 13 22 13 22 12 22 12 22 28 29 30 28 29 30 28 29 30 -169.1366 52.7219 -34.6151 -172.7566 79.1413 -59.0001 -64.2414 54.1753 172.3686 164.7752 -76.8082 41.3851 48.6479 167.0646 -74.7421 -60.0168 119.9911 -150.0032 -29.8514 88.4418 100.571 -79.3646 -120.5454 59.519 -179.9424 0.0542 -0.0073 179.9892 179.9434 -2.2451 0.0072 177.8187 0.004 -179.7585 -179.9926 0.2448 -179.9909 -59.8918 60.0494 0.0057 120.1048 -119.954 -179.9926 -0.0006 -0.2298 179.7623 -0.0038 179.5477 -177.8729 1.6785 179.9925 0.4506 0.0005 -179.5415 -60.7766 60.7943 -179.9652 178.3897 -60.0395 59.2011 59.9952 -178.4339 -59.1934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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= 49240 LenC2= 8491 LenP2D= 26621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.05D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00318 0.00500 0.00544 0.00802 0.01043 0.01511 0.01577 0.01757 0.02014 0.02070 0.02102 0.02175 0.02189 0.02214 0.02416 0.02620 0.04642 0.05263 0.05556 0.05595 0.05806 0.06552 0.06619 0.08759 0.09644 0.10305 0.10917 0.11166 0.11440 0.11846 0.13589 0.15072 0.15669 0.15970 0.15997 0.16004 0.16033 0.16076 0.16132 0.16266 0.16556 0.21287 0.22342 0.22575 0.22824 0.23738 0.23847 0.24575 0.24687 0.24923 0.25137 0.25535 0.26561 0.26882 0.27439 0.30691 0.32324 0.33824 0.34144 0.34191 0.34212 0.34270 0.34331 0.34584 0.34634 0.34843 0.35073 0.35144 0.35698 0.38852 0.41801 0.42954 0.43688 0.44594 0.46165 0.46471 0.47322 0.48153 0.50632 0.51288 0.53162 0.70315 0.95559 RFO step: Lambda=-4.02559546D-07. 1 2 3 0.00200052 0.00000283 0.00000000 0.00000177 0.00000058 0.00000058 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 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 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 3.08527 3.08099 3.93739 3.59590 3.43638 3.58535 2.66067 2.68827 2.71233 2.65960 1.96451 2.71623 2.69834 2.66132 2.83726 2.67468 2.06386 2.64551 2.06454 2.68826 2.06951 2.07529 2.07675 2.07282 2.90094 2.08465 2.08499 2.08635 2.08610 2.08813 2.10863 2.00459 1.87993 1.85331 1.88382 1.68310 1.80174 1.97904 1.76370 1.97822 2.18019 2.05362 2.04894 2.11341 2.09711 2.07266 2.10148 2.06777 2.11390 2.11888 2.06408 2.10023 2.16480 2.03988 2.07850 2.10422 2.08676 2.09215 1.85836 1.84997 1.98296 1.82682 1.96799 1.96579 1.86278 1.84390 1.85187 1.96043 1.96173 1.97198 1.88916 1.88514 1.88668 1.94311 1.94249 1.91528 1.94603 1.94553 1.91056 1.89177 1.88402 1.88387 -1.79050 0.33227 0.58748 2.71025 2.52164 -1.63878 -0.92113 1.16877 -3.01659 3.05893 -1.13436 0.96347 1.15038 -3.04291 -0.94508 -0.01610 3.13034 -3.13692 -1.03104 1.04025 1.93769 -1.23626 -0.06013 3.04910 3.06594 -0.07283 -0.04337 3.10105 -3.09840 0.04162 0.01330 -3.12986 0.04321 -3.10712 -3.10117 0.03168 3.09491 -1.07169 0.99113 -0.04392 2.07266 -2.14770 3.13473 -0.01180 0.00211 3.13876 0.01708 -3.13540 -3.12291 0.00780 3.11885 -0.01182 -0.01815 3.13437 -1.05696 1.05986 -3.14040 -3.12638 -1.00956 1.07337 1.01396 3.13078 -1.06947 -0.00008 -0.00004 -0.00004 0.00014 0.00002 0.00004 0.00013 0.00009 -0.00020 0.00018 0.00004 -0.00005 0.00002 0.00009 0.00005 -0.00007 0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00002 -0.00005 -0.00001 -0.00002 0.00001 0.00003 0.00005 -0.00008 0.00003 -0.00004 0.00005 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00029 -0.00020 -0.00298 0.00041 0.00043 0.00041 0.00033 0.00032 -0.00038 0.00066 0.00017 -0.00022 -0.00012 0.00009 -0.00013 -0.00007 0.00000 0.00011 0.00003 -0.00016 -0.00002 -0.00002 0.00001 0.00002 -0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00004 0.00032 -0.00159 0.00009 0.00072 0.00034 0.00018 -0.00010 0.00064 0.00013 0.00009 -0.00006 -0.00016 0.00020 -0.00015 -0.00009 0.00024 -0.00001 -0.00002 0.00003 -0.00004 0.00006 -0.00002 -0.00011 -0.00003 0.00014 -0.00013 0.00000 0.00012 -0.00013 0.00010 -0.00014 -0.00001 -0.00002 0.00020 -0.00017 -0.00007 -0.00005 0.00013 0.00009 0.00003 -0.00018 -0.00006 -0.00011 0.00008 0.00005 0.00020 0.00002 0.00002 0.00006 -0.00001 -0.00004 -0.00005 -0.00049 0.00002 -0.00077 -0.00026 -0.00019 0.00032 -0.00059 -0.00056 -0.00058 -0.00131 -0.00128 -0.00130 -0.00222 -0.00219 -0.00222 -0.00095 -0.00042 -0.00067 -0.00071 -0.00057 0.00099 -0.00015 0.00034 -0.00081 -0.00084 0.00005 0.00031 0.00120 0.00080 0.00047 -0.00027 -0.00059 -0.00003 0.00013 -0.00091 -0.00075 0.00055 0.00025 0.00037 0.00142 0.00112 0.00124 0.00024 -0.00030 0.00008 -0.00046 -0.00005 -0.00026 0.00028 0.00007 -0.00016 0.00005 0.00034 0.00055 0.00018 0.00020 0.00018 0.00031 0.00033 0.00032 -0.00004 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 0.00033 -0.00010 -0.00008 0.00009 0.00003 -0.00028 0.00009 -0.00006 -0.00008 0.00004 0.00015 0.00019 -0.00009 0.00000 0.00001 -0.00001 0.00011 0.00001 0.00003 0.00000 0.00002 0.00008 0.00001 0.00002 0.00000 0.00002 0.00003 -0.00011 0.00036 0.00014 -0.00018 0.00004 -0.00029 0.00013 0.00002 0.00032 0.00028 -0.00002 -0.00004 0.00008 -0.00008 0.00015 -0.00007 0.00007 -0.00007 0.00000 -0.00005 0.00007 -0.00002 0.00014 -0.00010 -0.00004 0.00002 -0.00005 0.00004 -0.00003 -0.00009 0.00003 -0.00003 0.00007 0.00005 -0.00001 -0.00002 -0.00008 0.00000 0.00006 0.00004 -0.00007 0.00007 0.00001 0.00000 0.00004 -0.00005 -0.00003 0.00002 0.00011 -0.00003 -0.00002 -0.00005 0.00192 0.00248 0.00191 0.00246 0.00181 0.00236 -0.00112 -0.00114 -0.00114 -0.00111 -0.00113 -0.00113 -0.00081 -0.00083 -0.00083 -0.00010 -0.00102 -0.00072 -0.00071 -0.00073 0.00059 0.00137 -0.00003 0.00075 0.00058 0.00043 -0.00020 -0.00035 -0.00040 -0.00016 0.00032 0.00056 -0.00020 -0.00051 -0.00005 -0.00036 0.00047 0.00050 0.00054 0.00032 0.00035 0.00039 -0.00046 0.00048 -0.00015 0.00080 -0.00005 0.00014 -0.00029 -0.00010 0.00052 0.00033 -0.00036 -0.00055 -0.00041 -0.00045 -0.00043 -0.00045 -0.00049 -0.00047 -0.00041 -0.00045 -0.00043 -0.00033 -0.00024 -0.00301 0.00074 0.00033 0.00033 0.00042 0.00036 -0.00066 0.00075 0.00011 -0.00030 -0.00008 0.00024 0.00006 -0.00016 0.00000 0.00012 0.00002 -0.00005 0.00000 0.00001 0.00001 0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00007 0.00021 -0.00123 0.00023 0.00053 0.00038 -0.00011 0.00003 0.00066 0.00045 0.00037 -0.00008 -0.00020 0.00028 -0.00023 0.00006 0.00017 0.00005 -0.00009 0.00003 -0.00009 0.00013 -0.00004 0.00003 -0.00013 0.00010 -0.00011 -0.00005 0.00016 -0.00016 0.00000 -0.00011 -0.00004 0.00005 0.00025 -0.00018 -0.00009 -0.00013 0.00013 0.00015 0.00007 -0.00025 0.00001 -0.00010 0.00009 0.00009 0.00015 -0.00001 0.00005 0.00017 -0.00003 -0.00007 -0.00011 0.00143 0.00249 0.00113 0.00220 0.00162 0.00268 -0.00171 -0.00170 -0.00172 -0.00241 -0.00240 -0.00243 -0.00303 -0.00302 -0.00305 -0.00105 -0.00144 -0.00139 -0.00143 -0.00130 0.00158 0.00122 0.00031 -0.00006 -0.00026 0.00047 0.00011 0.00085 0.00040 0.00031 0.00006 -0.00003 -0.00023 -0.00038 -0.00096 -0.00111 0.00102 0.00075 0.00091 0.00174 0.00148 0.00163 -0.00022 0.00018 -0.00007 0.00033 -0.00010 -0.00012 0.00000 -0.00003 0.00036 0.00038 -0.00002 0.00001 -0.00023 -0.00025 -0.00025 -0.00013 -0.00015 -0.00015 -0.00045 -0.00047 -0.00047 3.08494 3.08075 3.93438 3.59664 3.43671 3.58568 2.66109 2.68863 2.71167 2.66035 1.96462 2.71594 2.69826 2.66156 2.83732 2.67452 2.06387 2.64564 2.06457 2.68820 2.06951 2.07530 2.07676 2.07285 2.90098 2.08463 2.08498 2.08636 2.08613 2.08820 2.10884 2.00336 1.88016 1.85384 1.88420 1.68299 1.80177 1.97970 1.76415 1.97859 2.18011 2.05342 2.04922 2.11319 2.09716 2.07283 2.10153 2.06769 2.11393 2.11879 2.06421 2.10018 2.16483 2.03975 2.07860 2.10412 2.08671 2.09231 1.85820 1.84997 1.98285 1.82678 1.96804 1.96604 1.86260 1.84382 1.85174 1.96056 1.96188 1.97205 1.88891 1.88515 1.88658 1.94320 1.94258 1.91543 1.94601 1.94557 1.91073 1.89174 1.88395 1.88376 -1.78906 0.33477 0.58862 2.71245 2.52326 -1.63609 -0.92283 1.16707 -3.01831 3.05651 -1.13677 0.96104 1.14734 -3.04594 -0.94813 -0.01714 3.12890 -3.13831 -1.03246 1.03896 1.93927 -1.23505 -0.05983 3.04904 3.06567 -0.07235 -0.04327 3.10189 -3.09800 0.04193 0.01336 -3.12989 0.04298 -3.10750 -3.10213 0.03057 3.09593 -1.07094 0.99204 -0.04218 2.07413 -2.14607 3.13451 -0.01163 0.00205 3.13910 0.01699 -3.13552 -3.12291 0.00777 3.11921 -0.01144 -0.01817 3.13437 -1.05719 1.05961 -3.14064 -3.12651 -1.00971 1.07322 1.01351 3.13031 -1.06994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000037 0.006826 0.002000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.318317e-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 1 1 1 1 2 2 3 4 5 8 8 9 9 10 10 11 11 12 12 13 14 16 16 16 17 17 17 18 18 18 6 7 8 16 13 17 15 15 15 9 19 10 12 11 15 13 20 14 21 14 22 23 24 25 18 26 27 28 29 30 1.6327 1.6304 2.0836 1.9029 1.8185 1.8973 1.408 1.4226 1.4353 1.4074 1.0396 1.4374 1.4279 1.4083 1.5014 1.4154 1.0921 1.3999 1.0925 1.4226 1.0951 1.0982 1.099 1.0969 1.5351 1.1031 1.1033 1.104 1.1039 1.105 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 8 13 1 1 9 8 8 10 9 9 11 10 10 13 9 9 14 2 2 11 12 12 13 3 3 3 4 4 5 1 1 1 23 23 24 2 2 2 18 18 26 17 17 17 28 28 29 1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 8 16 8 16 16 17 9 19 19 10 12 12 11 15 15 13 20 20 14 21 21 11 14 14 13 22 22 4 5 10 5 10 10 23 24 25 24 25 25 18 26 27 26 27 27 28 29 30 29 30 30 120.8158 114.8547 107.7118 106.1868 107.935 96.4345 103.2321 113.3907 101.0524 113.3434 124.9158 117.664 117.3956 121.0896 120.1554 118.7549 120.4058 118.4747 121.1175 121.403 118.2629 120.334 124.034 116.8764 119.0891 120.5631 119.5627 119.8713 106.4765 105.9954 113.6154 104.669 112.7578 112.6315 106.7294 105.6478 106.1042 112.3245 112.3986 112.9862 108.241 108.0108 108.0988 111.3322 111.2965 109.7375 111.4991 111.4705 109.4672 108.3904 107.9464 107.9375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 7 16 16 6 6 6 7 7 7 8 8 8 17 17 13 13 13 1 1 19 19 8 8 12 12 8 8 10 10 9 9 15 15 9 9 9 11 11 11 10 10 20 20 9 9 21 21 2 2 11 11 2 2 2 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 13 13 17 17 17 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 9 19 9 19 9 19 23 24 25 23 24 25 23 24 25 11 14 18 26 27 10 12 10 12 11 15 11 15 14 21 14 21 13 20 13 20 3 4 5 3 4 5 2 14 2 14 13 22 13 22 12 22 12 22 28 29 30 28 29 30 28 29 -102.5879 19.0379 33.6602 155.2859 144.4793 -93.895 -52.7768 66.9654 -172.8376 175.2636 -64.9942 55.2027 65.9118 -174.346 -54.1491 -0.9224 179.3551 -179.7321 -59.0741 59.602 111.0214 -70.8327 -3.4453 174.7006 175.6653 -4.1728 -2.4851 177.6768 -177.5254 2.3847 0.7622 -179.3277 2.4756 -178.025 -177.6841 1.8153 177.3255 -61.4036 56.7874 -2.5163 118.7546 -123.0544 179.6071 -0.6762 0.1211 179.8378 0.9788 -179.6449 -178.9295 0.4468 178.6971 -0.6773 -1.0397 179.5859 -60.5595 60.7253 -179.9316 -179.1281 -57.8434 61.4998 58.0958 179.3806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.23770959999985 AuxInfo=1/0/N:18,16,17,14,12,11,13,10,9,15,3,4,5,8,6,7,2,1/E:(11,12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:30SSFFFO1O1NC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s8;s9;s10;s9;s2s11;s12s13;s3s4s5s10;s1;s2;s17;s8;s11;s12;s14;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.976535 0.000000 5.174073 5.209575 0.000000 3.334610 6.137958 2.168985 0.000000 4.188826 6.122721 2.174565 2.174641 0.000000 1.451114 8.324472 5.895573 3.919140 4.586221 0.000000 1.449486 6.616931 4.812658 2.928848 4.452944 2.519021 0.000000 1.721310 6.001383 4.253633 2.975870 2.964247 2.577344 2.617565 0.000000 2.707050 4.571795 3.686974 3.016299 2.999605 3.877479 3.018089 1.429713 0.000000 3.625918 4.058733 2.392322 2.391798 2.377756 4.706845 3.534888 2.456636 1.394899 0.000000 4.824561 2.758774 2.714160 3.457025 3.443525 6.018685 4.537516 3.730267 2.416083 1.394878 0.000000 3.411275 4.058001 4.807168 4.325027 4.306559 4.688719 3.716802 2.435643 1.394874 2.416071 2.789988 0.000000 5.252174 1.782028 4.108786 4.643216 4.626772 6.570724 5.029436 4.219376 2.789768 2.416022 1.395029 2.416112 0.000000 4.665200 2.757617 4.975052 4.993462 4.974846 6.004346 4.680445 3.716254 2.415788 2.789601 2.416075 1.394778 1.394899 0.000000 3.887264 5.241082 1.365058 1.365036 1.364046 4.620587 3.739383 2.898884 2.515193 1.493718 2.488719 3.792658 3.775191 4.283157 0.000000 1.779030 7.138907 6.561939 4.950499 5.597980 2.601533 2.616940 2.685315 3.341947 4.585082 5.539099 3.312252 5.521217 4.541791 5.277441 0.000000 7.277440 1.815158 5.179722 6.071729 6.587894 8.642837 6.563861 6.617133 5.251547 4.526444 3.254697 4.977304 2.790511 3.857141 5.449596 7.611286 0.000000 8.544133 2.744065 6.663817 7.523694 8.103237 9.946269 7.776055 7.984488 6.619225 6.004498 4.743152 6.165883 4.086593 4.945856 6.958203 8.700746 1.516801 0.000000 2.350553 6.472147 4.945238 3.844719 3.340736 2.837203 3.516980 1.029030 2.064954 3.160193 4.356782 2.745072 4.717281 4.065516 3.612233 2.892620 7.302345 8.650557 0.000000 5.661125 2.892844 2.335184 3.681188 3.669710 6.783225 5.241430 4.609605 3.402001 2.155964 1.087419 3.877402 2.154707 3.401137 2.687727 6.526683 3.047629 4.546581 5.259179 0.000000 3.401719 4.896646 5.792183 5.077152 5.043576 4.578567 3.962605 2.675024 2.167443 3.408159 3.874899 1.085534 3.390358 2.139238 4.679512 2.779244 5.870959 6.943082 2.712906 4.962225 0.000000 5.406392 2.910663 6.035953 6.052320 6.030449 6.747566 5.452905 4.578075 3.394035 3.876817 3.408367 2.143818 2.166115 1.087363 5.370440 4.955118 4.131320 4.936087 4.812520 4.308651 2.441964 0.000000 2.376191 7.413600 6.932658 5.454961 5.696901 2.883081 3.520304 2.758418 3.526634 4.878537 5.855933 3.400621 5.780888 4.696190 5.601645 1.091300 8.115993 9.225385 2.558211 6.883063 2.660653 5.041807 0.000000 2.350498 8.065233 7.386750 5.609247 6.459864 2.776311 2.973681 3.635156 4.371463 5.543880 6.501370 4.360692 6.494131 5.526926 6.123137 1.093137 8.407917 9.432091 3.845166 7.454617 3.803730 5.876651 1.780478 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|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 0.74092 1.22757 0.97479 1.00709 1.15831 0.37541 1.80024 1.79971 1.79895 0.20755 0.20849 0.20856 0.75226 0.74847 0.73194 0.26209 0.43787 0.35751 0.74101 1.22741 0.97704 1.00830 1.06980 0.86352 1.79109 1.81167 1.79490 0.21196 0.20855 0.21141 0.60908 0.87337 0.65639 0.32063 0.89323 0.46230 1.13097 0.86127 1.02839 0.89963 1.30461 1.23862 1.39482 0.42153 0.38293 0.48739 1.13099 0.86124 1.03051 0.90640 1.29253 1.42095 1.21700 0.41280 0.48982 0.36521 1.13098 0.86126 1.02947 0.90337 1.30843 1.37332 1.25221 0.42366 0.46675 0.38852 1.13257 0.85902 0.96078 1.01993 0.94930 1.23186 1.21956 0.26355 0.45824 0.45230 1.13257 0.85900 0.96215 1.02025 1.16350 1.24377 0.99209 0.40542 0.46533 0.29776 1.15922 0.83095 0.80880 0.86095 0.93656 1.23867 0.92611 0.15320 0.54609 0.23329 1.17431 0.81391 0.75698 0.33989 0.82161 0.93521 0.83901 -0.08560 -0.05264 0.17951 1.17425 0.81380 0.75831 0.41181 0.93902 0.88475 0.82744 -0.13067 -0.02246 0.19585 1.17433 0.81390 0.75265 0.55984 0.92630 0.93953 0.77094 0.00395 0.14163 0.19809 1.17435 0.81397 0.75693 0.50841 0.93636 0.91942 0.78344 0.00672 0.12081 0.23372 1.17435 0.81398 0.74442 0.62637 0.87596 0.92936 0.80688 -0.01276 0.06682 0.24143 1.17438 0.81398 0.75740 0.52761 0.92740 0.92988 0.76660 -0.00904 0.16084 0.20792 1.17468 0.81375 0.81836 0.27471 0.75726 0.86940 0.73236 0.09831 0.10276 0.08149 1.17411 0.81421 0.72991 0.76742 0.97979 0.84160 0.96222 0.22248 0.11483 0.22055 1.17425 0.81426 0.72198 0.74508 0.92555 0.94645 0.81267 0.15286 0.23494 0.11207 1.17420 0.81436 0.72537 0.67093 0.87977 0.92240 0.92543 0.12505 0.19375 0.21813 0.48220 0.18756 0.51245 0.20305 0.51938 0.22780 0.51598 0.21518 0.50546 0.24564 0.50337 0.19264 0.50502 0.21588 0.51186 0.21400 0.51588 0.21847 0.51262 0.25829 0.51168 0.25472 0.51207 0.25799 4.1096 5.8507 -2.4389 7.5543 -128.0994 -111.8640 -122.1373 -13.3116 17.1479 -3.7006 -7.3992 8.8362 -1.4370 -13.3116 17.1479 -3.7006 81.8475 -13.6377 -18.2094 -36.1753 1.5105 11.5366 -9.2833 -16.0502 -4.3122 5.7211 -6093.5558 -1603.9311 -701.6495 -30.0546 280.5796 -30.4256 -11.0305 95.6579 -18.5775 -1155.4806 -1060.6616 -382.3444 2.2324 -4.6579 9.3871 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 0 287.23770959999985 AuxInfo=1/0/N:18,16,17,14,12,11,13,10,9,15,3,4,5,8,6,7,2,1/E:(11,12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:30SSFFFO1O1NC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s8;s9;s10;s9;s2s11;s12s13;s3s4s5s10;s1;s2;s17;s8;s11;s12;s14;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.189917 0.000000 5.717344 5.352960 0.000000 3.838782 6.261910 2.267650 0.000000 4.652516 6.330212 2.270727 2.262281 0.000000 1.632652 8.096665 5.712412 3.508822 4.824997 0.000000 1.630390 6.576404 6.349596 4.722445 5.684810 2.837421 0.000000 2.083575 6.085091 4.394829 3.140779 3.005928 3.141095 2.982187 0.000000 2.941157 4.683299 3.765930 3.065717 3.033302 3.971969 3.216140 1.407402 0.000000 4.001290 4.159770 2.435217 2.435244 2.443934 4.616833 4.328054 2.522415 1.437369 0.000000 5.152737 2.862014 2.744042 3.500290 3.538804 5.817719 5.129838 3.792595 2.477886 1.408307 0.000000 3.473331 4.090775 4.881407 4.375198 4.381326 4.793946 3.092083 2.426057 1.427898 2.448200 2.822793 0.000000 5.466012 1.818456 4.158212 4.691861 4.745618 6.397967 5.050096 4.271958 2.867394 2.450373 1.415381 2.451295 0.000000 4.734656 2.769359 5.039400 5.031953 5.075892 5.936430 4.114966 3.722655 2.466149 2.819943 2.446377 1.399945 1.422564 0.000000 4.375522 5.362948 1.407968 1.422572 1.435301 4.512928 5.114196 3.001945 2.547250 1.501412 2.504383 3.833560 3.812963 4.320742 0.000000 1.902870 8.560017 7.148655 5.353171 5.609996 2.859508 2.861780 2.975037 4.168242 5.409607 6.610563 4.526937 6.829466 5.897709 5.748330 0.000000 8.093385 1.897283 4.770633 6.216120 6.291967 8.716568 7.731119 6.876085 5.504852 4.515322 3.118693 5.357824 2.913058 4.253687 5.278348 9.601600 0.000000 9.544330 2.789189 6.191338 7.706446 7.788824 10.179454 9.066198 8.374651 6.989018 6.046540 4.645051 6.712022 4.269365 5.490195 6.793485 11.051238 1.535109 0.000000 2.500496 6.622980 3.953266 2.573140 2.290211 3.032088 3.726688 1.039574 2.054501 2.652293 4.046730 3.328063 4.813471 4.512637 2.566106 3.333037 7.161227 8.689703 0.000000 6.026319 3.051640 2.319267 3.703530 3.743719 6.493821 6.086765 4.670690 3.454606 2.154702 1.092148 3.914669 2.189479 3.446828 2.675349 7.535313 2.605503 4.119441 4.745827 0.000000 3.274484 4.935745 5.863301 5.104779 5.097611 4.800152 2.715712 2.614555 2.170216 3.435809 3.915256 1.092510 3.443138 2.167555 4.711348 3.968680 6.353437 7.646605 3.639912 5.007045 0.000000 5.396629 2.869981 6.103412 6.091222 6.144814 6.696574 4.521102 4.586900 3.452517 3.915026 3.440299 2.161480 2.185145 1.095139 5.415670 6.415076 4.639169 5.654999 5.460165 4.358397 2.492051 0.000000 2.455608 9.060659 7.031447 5.236525 5.278387 2.986801 3.764030 3.103238 4.463097 5.567300 6.874059 5.080681 7.275591 6.476650 5.651421 1.098196 9.953225 11.443528 3.134964 7.719488 4.661692 7.101947 0.000000 2.440641 9.284586 8.011339 6.086244 6.588656 3.085299 3.071723 3.960534 5.062651 6.290729 7.448517 5.308061 7.603878 6.623577 6.631016 1.098968 10.375134 11.798214 4.314069 8.375905 4.675321 7.052837 1.825004 0.000000 2.445816 8.206499 7.346163 5.795935 5.769352 3.754009 2.998442 2.966178 4.021615 5.386285 6.483844 4.117320 6.531785 5.467857 5.942762 1.096891 9.388988 10.799683 3.551922 7.474844 3.388195 5.872558 1.824069 1.830951 0.000000 7.741814 2.472026 4.299902 5.634625 6.056421 8.188262 7.413578 6.701389 5.372822 4.282521 2.978335 5.387940 3.061417 4.419914 4.886857 9.377835 1.103150 2.192161 6.914273 2.337838 6.415107 4.929042 9.719178 10.101124 9.287106 0.000000 8.121768 2.473383 4.302375 6.010219 5.735722 8.743408 7.954670 6.679286 5.369850 4.287653 2.975731 5.390618 3.067645 4.431215 4.904828 9.535819 1.103327 2.191847 6.867620 2.322117 6.416133 4.945928 9.781248 10.389448 9.308786 1.804536 0.000000 10.015012 2.983576 6.809156 8.367193 8.206122 10.780180 9.518281 8.728466 7.345277 6.504352 5.110778 6.954119 4.581559 5.685255 7.339539 11.402317 2.194936 1.104047 9.093736 4.690731 7.829050 5.726896 11.799441 12.182820 11.052677 3.114861 2.544305 0.000000 9.712723 2.984669 6.806255 8.103022 8.431031 10.338910 9.075930 8.745949 7.348215 6.501114 5.112457 6.953613 4.578725 5.678444 7.326992 11.272677 2.194479 1.103917 9.128989 4.697835 7.830085 5.715035 11.749261 11.941038 11.035974 2.542706 3.114354 1.790691 0.000000 10.192713 3.784602 6.290587 7.987061 8.069730 10.700314 9.824051 8.990404 7.640748 6.557509 5.201045 7.525469 5.076861 6.384312 7.093825 11.745178 2.169838 1.104991 9.197155 4.479989 8.509532 6.650138 12.069760 12.510161 11.555066 2.535966 2.534083 1.786541 1.786336 0.000000 0.5365931 0.1797880 0.1476101 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= 210 211 211 211 211 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 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= 49240 LenC2= 8270 LenP2D= 25579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.54D-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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1687.04519622026 -1687.01088625177 0.034309968494 -1687.50180578938 -0.490919537609 -1687.61969782664 -0.117892037262 -1687.67880808678 -0.059110260137 -1687.68473859620 -0.005930509422 -1687.68532677720 -0.000588181000 -1687.68548272016 -0.000155942965 -1687.68550086405 -0.000018143882 -1687.68550247868 -0.000001614631 -1687.68546536624 0.000037112434 -1687.68546566221 -0.000000295965 -1687.68546550871 0.000000153500 -1687.68546575450 -0.000000245793 -1687.68546576195 -0.000000007446 -1687.68546576243 -0.000000000487 -1687.68546576245 -0.000000000018 -1687.68546576250 -0.000000000045 -1687.68546576248 0.000000000017 -1687.68546576 19 1.683920223298e+03 -7.429164112875e+03 2.336060538673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063915. IVT= 166890 IEndB= 166890 NGot= 2818572288 MDV= 2522905194 LenX= 2522905194 LenY= 2522856353 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. 1.61685052e+00 2.30183595e+00 -9.59554739e-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 16 16 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.039567347 0.055252916 -0.087028207 0.017466503 0.013656636 -0.031457255 0.034400292 -0.027655232 0.007772091 -0.022984513 0.008378455 0.033590607 -0.022678028 -0.013432251 -0.037761386 -0.166896296 -0.048969486 -0.017123225 0.093624127 -0.031179046 0.144653295 0.025150469 -0.020611684 -0.036701360 -0.017509780 0.003295220 -0.001631184 0.007770612 -0.008576843 0.006854026 0.000894168 -0.007613471 0.002912462 0.008342057 0.005106483 -0.006805328 0.000667183 -0.000808860 0.003321261 0.000307092 0.012174598 -0.006839426 0.000718987 0.019871880 -0.003312134 -0.002270077 0.047250579 -0.003341998 0.000615106 -0.009942000 0.026587488 0.006500286 0.001961266 0.000303367 -0.006648234 -0.004412439 0.004893101 0.001433591 -0.003964049 0.000234359 -0.005040678 0.003617041 -0.001153100 0.005180061 0.002993152 0.000058788 -0.001162426 0.001724384 -0.004807952 -0.003378802 0.003064207 0.003527700 0.005498016 0.001058599 -0.000612307 -0.006385772 0.001155251 0.000427040 0.000312682 -0.005936343 0.002037944 0.005419310 -0.000596296 -0.003392939 -0.000299647 0.005511432 -0.001464390 0.001386368 -0.002374097 0.006258662 0.166896296 0.031277016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1687.78432611770 -1687.78446148282 -0.000135365119 -1687.78436973374 0.000091749080 -1687.78446295455 -0.000093220811 -1687.78446881520 -0.000005860649 -1687.78455752784 -0.000088712634 -1687.78455350076 0.000004027079 -1687.78455798902 -0.000004488262 -1687.78455778577 0.000000203249 -1687.78455801387 -0.000000228100 -1687.78455808451 -0.000000070645 -1687.78455808577 -0.000000001251 -1687.78455808581 -0.000000000040 -1687.78455808583 -0.000000000021 -1687.78455809 14 1.681609134682e+03 -7.261063963949e+03 2.254071099741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063915. IVT= 166890 IEndB= 166890 NGot= 2818572288 MDV= 2522905194 LenX= 2522905194 LenY= 2522856353 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. (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 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 -88.288725 -88.113200 -24.320027 -24.311883 -24.309633 -18.776893 -18.776602 -14.046763 -10.164225 -9.978916 -9.969744 -9.963022 -9.957431 -9.952951 -9.946132 -9.938075 -9.935595 -9.914172 -7.880902 -7.714456 -5.901180 -5.899125 -5.897272 -5.737651 -5.732322 -5.724120 -1.198280 -1.125753 -1.115435 -0.973229 -0.885956 -0.864816 -0.809099 -0.760483 -0.739362 -0.722339 -0.702353 -0.660237 -0.641258 -0.597719 -0.587283 -0.577000 -0.555740 -0.526894 -0.523320 -0.514209 -0.479779 -0.465949 -0.445763 -0.440297 -0.433817 -0.433308 -0.429137 -0.419699 -0.404910 -0.398957 -0.397981 -0.389987 -0.385131 -0.375089 -0.371211 -0.369709 -0.363604 -0.359809 -0.353708 -0.344015 -0.338822 -0.333555 -0.303380 -0.302535 -0.275303 -0.266503 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1.177486 1.197432 1.229794 1.257982 1.328480 1.375620 1.391712 1.463904 1.515401 1.765105 1.880560 2.184531 5.055452 5.066669 5.103983 5.108054 5.138204 5.263192 7.253348 7.434914 22.213079 22.405112 22.492568 22.500492 22.541067 22.573252 22.609066 22.643687 22.689511 22.761046 31.495820 41.397116 41.419496 52.889660 52.940727 53.054520 191.473440 191.691994 121.097995 121.096026 37.166418 37.167072 37.166776 29.119158 29.119275 22.047375 15.964627 15.955618 15.955347 15.952372 15.954096 15.957957 15.953143 15.954670 15.954304 15.957084 18.405335 18.392459 17.467323 17.473370 17.476840 17.452142 17.460851 17.472383 3.299480 3.862079 3.887149 2.607748 2.860979 1.823426 1.675993 1.815996 1.699137 1.839936 1.626722 2.202769 2.005015 2.178257 2.215571 1.769538 1.701906 2.497612 2.702031 1.684768 1.698231 1.596436 1.459570 1.582709 0.929451 1.650270 1.603483 1.471139 1.920350 2.897838 2.524777 1.785445 2.026942 2.234640 2.215313 3.225606 1.419593 2.206052 3.463248 1.845156 1.139592 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3.208023 3.253585 3.144280 3.073958 2.881282 3.335227 3.173097 2.615749 2.977110 4.338441 4.073539 3.663522 4.359321 6.299361 6.419858 6.473855 13.871769 13.872534 13.818878 13.838473 13.876427 13.876324 29.672147 29.778613 57.407186 57.393310 57.406286 57.395234 57.407844 57.407101 57.381035 57.397423 57.399329 57.385313 80.067312 105.857789 105.855579 135.442833 135.434744 135.431768 495.215258 495.268697 1.681609134682D+03 PT6112.400S 2017-08-31T22:54:38.000+02:00 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 S F F F O O N C C C C C C C C C C H H H H H H H H H H H H 1.202271 0.268357 -0.150144 -0.127449 -0.137963 -0.547117 -0.541852 -0.693838 0.277812 0.147901 -0.281166 -0.254134 -0.266811 -0.256980 0.276908 -0.827119 -0.640092 -0.649401 0.330240 0.284499 0.252822 0.268840 0.248896 0.303988 0.279099 0.274146 0.265651 0.229097 0.233598 0.229942 0.00000 -18.77689 -18.77660 -14.04676 -10.16422 -9.97892 -9.96974 -9.96302 -9.95743 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|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 0.74112 1.22726 0.97871 1.00506 1.16455 0.57272 1.79698 1.79669 1.79592 0.20968 0.20909 0.20986 0.69300 0.69559 0.67839 0.45432 0.36820 0.43661 0.74106 1.22732 0.97823 1.00737 1.08129 0.87175 1.79080 1.79547 1.80872 0.21184 0.21134 0.20947 0.60533 0.66240 0.82848 0.35746 0.50964 0.86900 1.13102 0.86123 1.03100 0.90971 1.27963 1.24481 1.38812 0.42403 0.39942 0.48884 1.13105 0.86121 1.03229 0.91466 1.23750 1.41740 1.24810 0.39981 0.49860 0.40841 1.13104 0.86124 1.02979 0.91748 1.33764 1.37922 1.18746 0.46466 0.48447 0.38078 1.13290 0.85888 0.98368 1.01620 1.09668 1.05423 1.09367 0.44018 0.41586 0.42219 1.13288 0.85889 0.98185 1.01917 1.11421 0.94693 1.19109 0.43941 0.36314 0.48142 1.15985 0.83029 0.86997 0.90648 0.91089 1.02461 0.95574 0.17635 0.25755 0.43417 1.17436 0.81397 0.76125 0.36132 0.83113 0.92830 0.81714 -0.01851 -0.04354 0.14174 1.17425 0.81390 0.74863 0.43718 0.92632 0.86233 0.84472 -0.10485 -0.08312 0.20217 1.17431 0.81393 0.74561 0.59461 0.90953 0.93720 0.78471 -0.02525 0.09284 0.23102 1.17442 0.81400 0.76254 0.51856 0.91818 0.92539 0.75855 0.06212 0.10375 0.21797 1.17443 0.81397 0.74380 0.67219 0.85007 0.93078 0.79182 -0.00891 -0.00013 0.24400 1.17438 0.81408 0.75501 0.53903 0.91206 0.93115 0.77189 0.01147 0.12243 0.20024 1.17488 0.81365 0.80850 0.39962 0.72312 0.86721 0.69139 0.10107 0.10801 0.08691 1.17432 0.81424 0.73820 0.78672 0.87341 0.94323 0.86878 0.17266 0.21360 0.15283 1.17435 0.81425 0.72314 0.75538 0.88889 0.80081 0.94321 0.11758 0.13605 0.25269 1.17422 0.81437 0.72207 0.69755 0.84686 0.93303 0.93370 0.10438 0.22512 0.20729 0.49277 0.20396 0.51299 0.21151 0.51001 0.22609 0.51256 0.23440 0.50153 0.22412 0.50093 0.21279 0.50083 0.21792 0.51008 0.21934 0.51036 0.22323 0.50808 0.25776 0.50801 0.25597 0.50730 0.26301 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 S F F F O O N C C C C C C C C C C H H H H H H H H H H H H 0.966262 0.233017 -0.157810 -0.149021 -0.173790 -0.514471 -0.528996 -0.525894 0.232843 0.178463 -0.258507 -0.255474 -0.212014 -0.231732 0.225628 -0.737999 -0.606354 -0.658575 0.303263 0.275500 0.263900 0.253040 0.274346 0.286282 0.281248 0.270580 0.266410 0.234156 0.236011 0.229689 0.00000 1.24859605e+00 3.68525203e-01 -1.31666865e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1736 0.9367 -3.3466 4.7063 -95.1092 -122.7807 -127.8836 -12.2679 19.4520 -8.6855 20.1487 -7.5229 -12.6258 -12.2679 19.4520 -8.6855 -24.3799 -168.7485 -69.8802 -30.1324 -44.7819 -55.6557 -1.4181 -70.9920 -47.4221 12.9229 -5987.5506 -2027.8062 -555.7094 -67.8291 158.1642 306.0059 -91.2812 -166.7153 -17.6667 -1369.1511 -1266.0241 -447.0991 -70.6132 -25.6530 105.3189 0 -1687.7845581 9.219E-9 6.804E-5 14.980033,-5.5930723,-9.3869607,-9.1208519,14.4620559,-6.4574375 C01[X(C10H12F3N1O2S2)] 1.248596 0.3685252 -1.3166686 @ 0.000096616 -0.000019677 0.000145496 0.000025539 0.000052692 0.000001603 0.000092438 -0.000085817 0.000030820 -0.000059928 -0.000014649 0.000052391 0.000094941 0.000052537 0.000163765 0.000057328 0.000031656 -0.000048583 -0.000019614 -0.000036939 -0.000015036 -0.000165403 0.000009155 -0.000010868 0.000242539 -0.000064590 0.000119888 -0.000116242 0.000041803 -0.000009450 0.000097358 0.000107754 -0.000012997 -0.000066288 0.000013755 -0.000006104 -0.000048414 -0.000101939 -0.000037784 0.000050275 0.000035960 0.000016168 -0.000129320 -0.000011298 -0.000304182 -0.000097950 0.000026652 -0.000114092 -0.000037636 -0.000042113 0.000020656 -0.000016627 0.000023657 -0.000006644 -0.000052952 -0.000024046 -0.000032831 0.000010479 -0.000012950 0.000011205 -0.000003230 0.000018487 0.000007021 -0.000010754 0.000005776 -0.000001232 0.000017953 -0.000013943 -0.000011946 -0.000019276 -0.000008307 0.000014346 0.000009873 0.000021683 0.000012114 0.000025624 -0.000009350 0.000001012 -0.000020116 0.000006975 -0.000005652 0.000005134 0.000001810 -0.000003757 0.000010286 0.000007942 0.000012454 0.000027368 -0.000012676 0.000012220 287.23770959999985 AuxInfo=1/0/N:18,16,17,14,12,11,13,10,9,15,3,4,5,8,6,7,2,1/E:(11,12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:30SSFFFO1O1NC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s8;s9;s10;s9;s2s11;s12s13;s3s4s5s10;s1;s2;s17;s8;s11;s12;s14;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000155115 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H12F3NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.23770959999985 0 1 AuxInfo=1/0/N:18,16,17,14,12,11,13,10,9,15,3,4,5,8,6,7,2,1/E:(11,12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:30SSFFFO1O1NC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s8;s9;s10;s9;s2s11;s12s13;s3s4s5s10;s1;s2;s17;s8;s11;s12;s14;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3046.inp" -scrdir="/scratch/" chk=000155115-Freq.chk nprocshared=12 mem=21GB #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 000155115 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 32 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000289 0.000086 0.097909 0.031185 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.211786e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1637.5992228811 220 504 220 77 77 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 0 287.23770959999985 AuxInfo=1/0/N:18,16,17,14,12,11,13,10,9,15,3,4,5,8,6,7,2,1/E:(11,12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:30SSFFFO1O1NC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s8;s9;s10;s9;s2s11;s12s13;s3s4s5s10;s1;s2;s17;s8;s11;s12;s14;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.189916 0.000000 5.717343 5.352960 0.000000 3.838781 6.261910 2.267649 0.000000 4.652515 6.330212 2.270727 2.262282 0.000000 1.632652 8.096665 5.712412 3.508822 4.824996 0.000000 1.630390 6.576404 6.349596 4.722445 5.684810 2.837421 0.000000 2.083575 6.085091 4.394829 3.140779 3.005927 3.141095 2.982188 0.000000 2.941156 4.683299 3.765930 3.065717 3.033302 3.971969 3.216140 1.407402 0.000000 4.001289 4.159769 2.435217 2.435244 2.443935 4.616833 4.328054 2.522415 1.437369 0.000000 5.152736 2.862013 2.744043 3.500290 3.538805 5.817719 5.129838 3.792596 2.477887 1.408308 0.000000 3.473331 4.090775 4.881407 4.375198 4.381326 4.793946 3.092084 2.426057 1.427898 2.448200 2.822793 0.000000 5.466012 1.818455 4.158213 4.691861 4.745619 6.397967 5.050097 4.271958 2.867395 2.450373 1.415380 2.451296 0.000000 4.734656 2.769359 5.039400 5.031953 5.075892 5.936430 4.114966 3.722654 2.466149 2.819943 2.446378 1.399945 1.422565 0.000000 4.375521 5.362948 1.407967 1.422572 1.435302 4.512928 5.114196 3.001945 2.547249 1.501412 2.504384 3.833560 3.812963 4.320742 0.000000 1.902869 8.560017 7.148655 5.353171 5.609996 2.859507 2.861779 2.975036 4.168241 5.409607 6.610563 4.526937 6.829466 5.897709 5.748329 0.000000 8.093385 1.897283 4.770634 6.216120 6.291968 8.716568 7.731119 6.876085 5.504852 4.515322 3.118693 5.357824 2.913058 4.253688 5.278348 9.601600 0.000000 9.544330 2.789189 6.191338 7.706445 7.788824 10.179454 9.066199 8.374651 6.989018 6.046540 4.645050 6.712022 4.269365 5.490195 6.793484 11.051238 1.535108 0.000000 2.500496 6.622979 3.953266 2.573139 2.290210 3.032088 3.726689 1.039574 2.054501 2.652293 4.046730 3.328063 4.813471 4.512636 2.566106 3.333038 7.161226 8.689702 0.000000 6.026318 3.051639 2.319267 3.703530 3.743719 6.493821 6.086766 4.670690 3.454605 2.154702 1.092148 3.914669 2.189478 3.446828 2.675349 7.535313 2.605504 4.119441 4.745826 0.000000 3.274484 4.935745 5.863301 5.104780 5.097611 4.800152 2.715712 2.614556 2.170217 3.435809 3.915256 1.092510 3.443139 2.167555 4.711348 3.968680 6.353437 7.646605 3.639912 5.007045 0.000000 5.396629 2.869981 6.103413 6.091223 6.144814 6.696574 4.521103 4.586901 3.452518 3.915026 3.440299 2.161481 2.185145 1.095139 5.415670 6.415076 4.639169 5.654999 5.460165 4.358397 2.492051 0.000000 2.455608 9.060658 7.031446 5.236524 5.278386 2.986800 3.764030 3.103238 4.463097 5.567300 6.874059 5.080680 7.275591 6.476650 5.651420 1.098197 9.953224 11.443527 3.134964 7.719488 4.661692 7.101947 0.000000 2.440642 9.284586 8.011338 6.086244 6.588655 3.085299 3.071723 3.960534 5.062651 6.290729 7.448517 5.308061 7.603878 6.623576 6.631015 1.098968 10.375134 11.798214 4.314069 8.375905 4.675321 7.052836 1.825004 0.000000 2.445816 8.206499 7.346162 5.795935 5.769352 3.754008 2.998442 2.966178 4.021615 5.386285 6.483845 4.117320 6.531786 5.467856 5.942762 1.096890 9.388989 10.799683 3.551922 7.474844 3.388195 5.872559 1.824069 1.830950 0.000000 7.741814 2.472026 4.299903 5.634625 6.056422 8.188262 7.413579 6.701389 5.372822 4.282521 2.978335 5.387940 3.061416 4.419915 4.886857 9.377835 1.103149 2.192160 6.914273 2.337838 6.415108 4.929043 9.719178 10.101124 9.287107 0.000000 8.121768 2.473383 4.302375 6.010219 5.735723 8.743408 7.954671 6.679286 5.369850 4.287654 2.975731 5.390619 3.067645 4.431215 4.904829 9.535819 1.103328 2.191847 6.867620 2.322118 6.416134 4.945929 9.781248 10.389448 9.308787 1.804536 0.000000 10.015011 2.983576 6.809155 8.367193 8.206123 10.780180 9.518282 8.728466 7.345277 6.504352 5.110777 6.954119 4.581559 5.685256 7.339538 11.402317 2.194935 1.104046 9.093735 4.690731 7.829051 5.726897 11.799441 12.182820 11.052677 3.114860 2.544305 0.000000 9.712723 2.984670 6.806255 8.103022 8.431031 10.338911 9.075931 8.745949 7.348215 6.501113 5.112457 6.953613 4.578725 5.678445 7.326992 11.272677 2.194479 1.103917 9.128988 4.697835 7.830085 5.715035 11.749260 11.941038 11.035975 2.542705 3.114354 1.790691 0.000000 10.192712 3.784601 6.290587 7.987060 8.069730 10.700313 9.824051 8.990403 7.640748 6.557509 5.201044 7.525468 5.076861 6.384312 7.093824 11.745177 2.169837 1.104990 9.197154 4.479988 8.509531 6.650138 12.069759 12.510160 11.555066 2.535965 2.534082 1.786540 1.786336 0.000000 C10H12F3NO2S2 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 0 287.23770959999985 AuxInfo=1/0/N:18,16,17,14,12,11,13,10,9,15,3,4,5,8,6,7,2,1/E:(11,12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:30SSFFFO1O1NC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s8;s9;s10;s9;s2s11;s12s13;s3s4s5s10;s1;s2;s17;s8;s11;s12;s14;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5365931 0.1797880 0.1476101 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= 49240 LenC2= 8270 LenP2D= 25579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.54D-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= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1687.07958094701 -1687.26924685862 -0.189665911612 -1686.54715327249 0.722093586127 -1687.09068226589 -0.543528993400 -1687.71664584676 -0.625963580864 -1687.71012523879 0.006520607966 -1687.28929218632 0.420833052470 -1687.73686513663 -0.447572950312 -1687.78442614945 -0.047561012818 -1687.78434251024 0.000083639213 -1687.78449418985 -0.000151679614 -1687.78450012536 -0.000005935511 -1687.78450555375 -0.000005428389 -1687.78450150657 0.000004047182 -1687.78450609574 -0.000004589171 -1687.78450595206 0.000000143683 -1687.78450610291 -0.000000150855 -1687.78450615278 -0.000000049867 -1687.78450615397 -0.000000001193 -1687.78450615435 -0.000000000378 -1687.78450615436 -0.000000000015 -1687.78450615440 -0.000000000040 -1687.78450615 22 1.681609221818e+03 -7.261064260258e+03 2.254071309404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301065155. IVT= 168130 IEndB= 168130 NGot= 2818572288 MDV= 2522903954 LenX= 2522903954 LenY= 2522855113 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= 2818571764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906148. 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= 1.18D-14 1.08D-09 XBig12= 2.51D+03 4.68D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.18D-14 1.08D-09 XBig12= 6.17D+02 4.28D+00. 90 vectors produced by pass 2 Test12= 1.18D-14 1.08D-09 XBig12= 5.52D+00 2.50D-01. 90 vectors produced by pass 3 Test12= 1.18D-14 1.08D-09 XBig12= 3.43D-03 6.07D-03. 75 vectors produced by pass 4 Test12= 1.18D-14 1.08D-09 XBig12= 1.03D-06 1.12D-04. 14 vectors produced by pass 5 Test12= 1.18D-14 1.08D-09 XBig12= 9.73D-11 7.11D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.08D-09 XBig12= 1.82D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 452 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.881 -2.942 160.327 1.962 6.793 110.626 873.097 40.661 379.516 79.388 15.933 256.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1641.600S 2017-08-31T22:58:03.000+02:00 -88.28872 -88.11320 -24.32002 -24.31188 -24.30964 -18.77688 -18.77660 -14.04676 -10.16421 -9.97891 -9.96975 -9.96302 -9.95743 -9.95295 -9.94613 -9.93807 -9.93559 -9.91417 -7.88090 -7.71446 -5.90118 -5.89912 -5.89727 -5.73765 -5.73233 -5.72412 -1.19828 -1.12575 -1.11543 -0.97323 -0.88595 -0.86482 -0.80910 -0.76048 -0.73936 -0.72234 -0.70235 -0.66024 -0.64126 -0.59772 -0.58728 -0.57700 -0.55574 -0.52689 -0.52332 -0.51421 -0.47978 -0.46595 -0.44576 -0.44030 -0.43382 -0.43330 -0.42914 -0.41970 -0.40491 -0.39895 -0.39798 -0.38999 -0.38513 -0.37509 -0.37121 -0.36970 -0.36360 -0.35981 -0.35371 -0.34401 -0.33882 -0.33356 -0.30338 -0.30254 -0.27530 -0.26650 -0.25399 -0.25125 -0.24573 -0.23877 -0.20107 -0.13989 -0.08173 -0.05512 -0.04416 -0.02164 -0.02013 0.00406 0.01170 0.02013 0.03117 0.03568 0.06575 0.07827 0.08754 0.09705 0.10582 0.11070 0.12917 0.13696 0.14182 0.14395 0.14777 0.15809 0.16325 0.17037 0.17391 0.17872 0.20747 0.21675 0.22572 0.23151 0.23704 0.23820 0.24536 0.25505 0.26247 0.26757 0.26941 0.28222 0.28393 0.29839 0.32258 0.32871 0.33852 0.35498 0.35570 0.36878 0.37682 0.38075 0.38283 0.39461 0.39996 0.41797 0.42511 0.43795 0.44464 0.45439 0.48186 0.49782 0.51187 0.51949 0.53286 0.57400 0.58220 0.59522 0.60092 0.60793 0.61342 0.64608 0.66683 0.68237 0.70365 0.71123 0.71611 0.72842 0.74829 0.76223 0.78262 0.79670 0.80112 0.81802 0.82616 0.84475 0.86657 0.87317 0.88722 0.88857 0.91002 0.92991 0.93735 0.96400 0.96766 1.00428 1.01191 1.01808 1.03641 1.05337 1.05730 1.06814 1.07202 1.07780 1.08914 1.10536 1.13335 1.14107 1.17747 1.19747 1.22979 1.25797 1.32848 1.37564 1.39172 1.46390 1.51542 1.76510 1.88053 2.18453 5.05544 5.06669 5.10398 5.10804 5.13821 5.26318 7.25334 7.43492 22.21309 22.40512 22.49256 22.50049 22.54107 22.57326 22.60906 22.64369 22.68952 22.76105 31.49582 41.39712 41.41950 52.88966 52.94073 53.05452 191.47344 191.69199 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 S F F F O O N C C C C C C C C C C H H H H H H H H H H H H 0.966367 0.233088 -0.157837 -0.149040 -0.173815 -0.514490 -0.529048 -0.525989 0.232868 0.178671 -0.258852 -0.255314 -0.212099 -0.231731 0.225717 -0.737989 -0.606317 -0.658539 0.303250 0.275565 0.263852 0.253038 0.274340 0.286269 0.281241 0.270576 0.266392 0.234144 0.236002 0.229681 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 S S F F F O O N C C C C C C C C C C 0.966367 0.233088 -0.157837 -0.149040 -0.173815 -0.514490 -0.529048 -0.222738 0.232868 0.178671 0.016713 0.008538 -0.212099 0.021306 0.225717 0.103861 -0.069349 0.041289 0.00000 -1.11271766e+00 -5.18971721e-01 -1.38627697e+00 3.73880869e+02 -2.94231128e+00 1.60327043e+02 1.96156491e+00 6.79309205e+00 1.10626407e+02 -7.4797 -1.5690 0.0011 0.0011 0.0020 3.7684 17.2409 19.2487 30.7042 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 16.8383 18.8750 30.6396 43.0974 48.6075 85.2946 89.6420 119.0903 125.5021 132.7113 141.1941 158.0976 190.1230 203.8329 232.1701 243.3305 254.2027 271.5432 297.1079 312.9560 334.6898 345.1640 364.3724 390.1493 419.2446 433.5808 453.1124 510.8761 541.3086 584.7380 594.0637 612.4608 632.3964 649.1026 718.3288 739.1654 799.7011 805.2294 826.3560 834.9097 844.7014 883.0717 897.2773 960.8568 965.9538 977.4126 995.3156 1006.2656 1012.7626 1022.2955 1035.5360 1069.2725 1093.7386 1128.9878 1204.1616 1246.1012 1249.9279 1271.8061 1282.2628 1308.2791 1315.9437 1384.8493 1401.3221 1413.0157 1417.9606 1420.9559 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