Gaussian 09 GINC-KIMIK2028 CBGUSER 000244308 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:10,8,9,6,7,15,11,12,5,14,13,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,10.3,11.3,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCC3C3C2HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s11;s1s3;s2s12s13;s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11509.inp" -scrdir="/scratch/" chk=000244308.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 000244308 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 (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 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 5 11 13 15 6 7 16 8 17 18 9 19 20 10 21 22 10 23 24 25 26 12 27 28 14 15 29 14 1.2078 1.1904 1.495 1.4883 1.3892 1.1546 1.5422 1.542 1.121 1.5335 1.1116 1.1043 1.5335 1.1041 1.1122 1.5351 1.1071 1.1067 1.5352 1.1066 1.1071 1.1058 1.1083 1.552 1.1112 1.1128 1.5479 1.4504 1.1265 1.5562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 3 3 3 6 6 7 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 3 3 3 12 12 27 11 11 11 14 14 15 1 1 3 2 2 12 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 11 13 13 6 7 16 7 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 14 15 29 15 29 29 3 14 14 12 13 13 120.0336 125.2813 114.5604 109.876 109.6756 107.4872 110.9213 109.4362 109.3756 109.9833 109.6638 110.717 109.8811 110.5192 106.0022 109.9527 110.6902 109.671 110.5562 109.9171 105.9806 111.2791 109.5158 110.1655 109.8142 109.9858 105.9399 111.2864 110.1784 109.5057 109.9719 109.8027 105.9554 111.4743 109.9942 109.5841 109.9987 109.5825 106.0604 105.6588 110.2989 110.4539 111.0751 111.9207 107.4676 105.5886 112.1299 110.2894 111.9311 107.7296 109.0524 126.5494 126.3635 107.0823 125.8291 127.1012 107.0516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 4 4 15 15 12 12 18 18 -1 -2 180.1439 estimate D2E/DX2|estimate D2E/DX2 180.7717 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 11 11 11 13 13 13 5 5 5 13 13 13 5 5 11 11 3 3 3 7 7 7 16 16 16 3 3 3 6 6 6 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 11 11 15 15 29 29 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 6 7 16 6 7 16 12 27 28 12 27 28 1 14 1 14 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 14 15 29 14 15 29 14 15 29 2 13 2 13 2 13 2 12 2 12 113.9538 -123.8705 -5.0507 -61.7581 60.4176 179.2373 -178.7272 61.1493 -57.5056 -2.5751 -122.6986 118.6464 -2.9983 177.7648 -178.917 1.846 179.4343 58.4899 -58.1341 58.0016 -62.9428 -179.5667 -62.7645 176.291 59.6671 -179.5672 57.9931 -58.593 -58.0169 179.5434 62.9573 62.7851 -59.6546 -176.2406 -56.2703 -177.87 65.9906 64.5435 -57.0562 -173.1956 -178.8188 59.5815 -56.5579 56.3259 -65.9311 177.9092 178.8448 56.5877 -59.572 -64.5004 173.2426 57.0829 55.2377 177.5287 -66.2448 176.6634 -61.0455 55.181 -67.127 55.164 171.3905 -55.2749 -177.5634 66.2085 67.1015 -55.187 -171.4151 -176.685 61.0266 -55.2015 2.1272 124.271 -113.9902 121.7403 -116.1159 5.6229 -118.1384 4.0054 125.7443 -179.6821 -1.1456 58.0464 -123.4172 -61.8325 116.7039 -1.0658 -179.578 178.173 -0.3392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6473 LenP2D= 22065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.47D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00321 0.00461 0.00494 0.00552 0.00582 0.00881 0.01844 0.01867 0.02399 0.02922 0.03648 0.03864 0.03923 0.04196 0.04260 0.04765 0.04767 0.04810 0.05029 0.05347 0.05383 0.05495 0.05523 0.05660 0.05887 0.06074 0.06543 0.07559 0.07907 0.07920 0.08035 0.08088 0.08109 0.08190 0.08273 0.08598 0.08710 0.09692 0.12005 0.12022 0.13819 0.14571 0.15967 0.17378 0.21024 0.22465 0.23370 0.24558 0.24699 0.25134 0.25738 0.27062 0.27192 0.27286 0.27414 0.27847 0.28660 0.28751 0.29379 0.30914 0.31470 0.32245 0.32304 0.32432 0.32466 0.32706 0.32785 0.32901 0.32909 0.32952 0.32961 0.33047 0.33210 0.33224 0.33495 0.38037 0.45401 0.77475 1.05267 1.27565 RFO step: Lambda=-7.17502263D-08. 1 2 0.00099800 0.00000074 0.00000450 0.00000448 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 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.38252 2.34264 2.81217 2.79659 2.62251 2.25396 2.93406 2.93113 2.09887 2.92469 2.08935 2.09260 2.92515 2.09238 2.08904 2.92363 2.09081 2.09831 2.92358 2.09830 2.09086 2.09137 2.09527 2.94601 2.08606 2.09130 2.95448 2.76618 2.09710 2.91557 2.10593 2.16402 2.00714 1.94361 1.94397 1.84901 1.94498 1.88849 1.88956 1.92904 1.89628 1.91535 1.91729 1.92818 1.87670 1.92823 1.91249 1.89666 1.92945 1.91998 1.87600 1.94354 1.90885 1.91449 1.92600 1.90698 1.86220 1.94495 1.91356 1.90889 1.90606 1.92582 1.86273 1.93853 1.92172 1.90661 1.92149 1.90695 1.86706 1.82200 1.92949 1.93657 1.95411 1.93322 1.88875 1.80917 1.99752 1.90705 2.00481 1.83995 1.89692 2.23229 2.19414 1.85676 2.21333 2.20528 1.86431 3.13388 3.14144 1.92488 -2.17539 -0.12452 -1.09229 1.09063 3.14149 2.98783 0.88351 -1.21219 -0.26754 -2.37186 1.81563 -0.04102 3.09998 -3.06455 0.07645 -3.12013 1.05815 -0.98930 0.98069 -1.12421 3.11153 -1.09481 3.08348 1.03603 3.12128 0.99127 -1.05394 -0.97975 -3.10976 1.12822 1.09511 -1.03489 -3.08011 -0.97380 -3.10708 1.13936 1.11852 -1.01477 -3.05151 -3.09708 1.05282 -0.98392 0.97364 -1.13866 3.10766 3.09364 0.98134 -1.05553 -1.12036 3.05052 1.01365 0.97312 3.10615 -1.13155 3.09647 -1.05368 0.99180 -1.14442 0.98861 3.03409 -0.97343 -3.10660 1.13104 1.14324 -0.98993 -3.03547 -3.09766 1.05236 -0.99319 0.33024 2.52698 -1.62475 2.41804 -1.66840 0.46305 -1.75519 0.44155 2.57300 2.86786 -0.29705 0.67576 -2.48915 -1.41190 1.70638 0.12498 -2.99344 -3.01604 0.14873 0.00004 0.00008 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00000 0.00002 -0.00001 -0.00004 0.00005 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00008 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00005 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00004 0.00001 0.00016 0.00000 -0.00004 -0.00004 -0.00004 0.00015 -0.00003 0.00000 0.00003 -0.00011 0.00004 -0.00005 0.00004 -0.00001 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0.00045 0.00042 0.00053 0.00048 0.00034 0.00045 0.00040 0.00026 -0.00001 0.00023 -0.00004 0.00017 -0.00011 -0.00064 -0.00037 -0.00065 -0.00039 0.00011 0.00012 -0.00005 -0.00007 -0.00006 -0.00004 0.00006 -0.00005 -0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00001 -0.00005 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00005 0.00002 0.00000 -0.00008 0.00012 -0.00004 -0.00028 -0.00004 0.00000 -0.00011 -0.00024 0.00036 0.00006 0.00002 0.00005 -0.00025 0.00003 -0.00013 0.00007 0.00001 -0.00007 0.00009 -0.00013 0.00000 0.00012 -0.00006 0.00004 0.00005 -0.00001 -0.00001 -0.00009 0.00003 0.00002 0.00006 -0.00006 0.00003 -0.00001 0.00003 -0.00002 0.00003 -0.00005 -0.00006 0.00005 -0.00001 0.00000 0.00007 -0.00005 -0.00002 0.00002 -0.00004 0.00005 0.00004 -0.00008 -0.00005 0.00009 -0.00014 0.00023 -0.00003 -0.00010 0.00005 0.00005 -0.00016 0.00005 0.00011 -0.00010 0.00013 -0.00048 -0.00036 -0.00044 0.00115 0.00126 0.00118 0.00042 0.00051 0.00046 -0.00106 -0.00097 -0.00102 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0.00010 0.00000 -0.00009 0.00011 -0.00016 -0.00003 0.00017 -0.00007 0.00004 0.00006 0.00002 0.00000 -0.00013 0.00004 -0.00001 0.00008 -0.00003 0.00004 -0.00003 0.00002 -0.00004 0.00004 -0.00006 -0.00006 0.00005 0.00000 -0.00001 0.00009 -0.00006 0.00003 0.00010 -0.00010 -0.00002 0.00006 -0.00010 -0.00006 0.00002 -0.00004 0.00022 -0.00001 0.00000 -0.00004 0.00004 -0.00002 -0.00007 0.00009 -0.00025 -0.00015 -0.00222 -0.00204 -0.00218 0.00051 0.00069 0.00055 0.00073 0.00088 0.00072 -0.00176 -0.00161 -0.00177 -0.00109 -0.00056 0.00150 0.00202 0.00036 0.00044 0.00035 -0.00011 -0.00003 -0.00011 0.00028 0.00036 0.00028 -0.00014 0.00008 -0.00008 -0.00013 0.00009 -0.00006 -0.00026 -0.00004 -0.00019 0.00024 0.00018 0.00016 0.00005 -0.00001 -0.00003 0.00012 0.00007 0.00004 0.00037 0.00033 0.00028 0.00017 0.00013 0.00008 0.00023 0.00019 0.00014 -0.00005 -0.00012 -0.00002 -0.00001 -0.00009 0.00001 0.00010 0.00003 0.00013 -0.00030 -0.00018 -0.00029 -0.00025 -0.00014 -0.00024 -0.00021 -0.00010 -0.00020 0.00069 0.00053 0.00048 0.00063 0.00047 0.00043 0.00062 0.00046 0.00042 0.00031 0.00041 0.00049 0.00059 0.00037 0.00048 -0.00080 -0.00091 -0.00131 -0.00142 2.38255 2.34276 2.81215 2.79647 2.62246 2.25395 2.93417 2.93106 2.09887 2.92467 2.08941 2.09261 2.92518 2.09236 2.08895 2.92363 2.09080 2.09829 2.92357 2.09832 2.09085 2.09134 2.09527 2.94608 2.08606 2.09130 2.95435 2.76626 2.09707 2.91546 2.10588 2.16397 2.00697 1.94332 1.94448 1.84905 1.94499 1.88856 1.88920 1.92911 1.89609 1.91545 1.91728 1.92808 1.87681 1.92807 1.91246 1.89684 1.92938 1.92002 1.87607 1.94356 1.90885 1.91436 1.92604 1.90698 1.86228 1.94492 1.91360 1.90886 1.90608 1.92578 1.86277 1.93847 1.92166 1.90666 1.92149 1.90694 1.86715 1.82194 1.92953 1.93667 1.95400 1.93319 1.88881 1.80906 1.99746 1.90707 2.00478 1.84016 1.89692 2.23229 2.19410 1.85680 2.21331 2.20522 1.86440 3.13363 3.14128 1.92265 -2.17742 -0.12670 -1.09179 1.09132 -3.14114 2.98856 0.88439 -1.21147 -0.26930 -2.37348 1.81385 -0.04211 3.09942 -3.06305 0.07847 -3.11978 1.05859 -0.98894 0.98058 -1.12424 3.11142 -1.09453 3.08384 1.03631 3.12113 0.99135 -1.05402 -0.97988 -3.10966 1.12815 1.09485 -1.03493 -3.08030 -0.97356 -3.10690 1.13952 1.11857 -1.01478 -3.05154 -3.09696 1.05288 -0.98388 0.97401 -1.13833 3.10794 3.09381 0.98147 -1.05545 -1.12014 3.05071 1.01379 0.97307 3.10603 -1.13157 3.09645 -1.05377 0.99181 -1.14432 0.98864 3.03422 -0.97373 -3.10678 1.13075 1.14299 -0.99006 -3.03572 -3.09787 1.05226 -0.99339 0.33093 2.52751 -1.62427 2.41867 -1.66793 0.46348 -1.75457 0.44201 2.57342 2.86816 -0.29664 0.67625 -2.48855 -1.41153 1.70686 0.12418 -2.99435 -3.01735 0.14731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.004845 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.734188e-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 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 5 11 13 15 6 7 16 8 17 18 9 19 20 10 21 22 10 23 24 25 26 12 27 28 14 15 29 14 1.2608 1.2397 1.4881 1.4799 1.3878 1.1927 1.5526 1.5511 1.1107 1.5477 1.1056 1.1074 1.5479 1.1072 1.1055 1.5471 1.1064 1.1104 1.5471 1.1104 1.1064 1.1067 1.1088 1.559 1.1039 1.1067 1.5634 1.4638 1.1097 1.5429 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 3 3 3 6 6 7 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 3 3 3 12 12 27 11 11 11 14 14 15 1 1 3 2 2 12 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 11 13 13 6 7 16 7 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 14 15 29 15 29 29 3 14 14 12 13 13 120.6608 123.9892 115.0009 111.3608 111.3814 105.9407 111.4391 108.2024 108.2636 110.5258 108.6487 109.7415 109.8525 110.4764 107.5272 110.4795 109.5777 108.6708 110.5495 110.007 107.4869 111.3568 109.3691 109.6919 110.3518 109.2621 106.6962 111.4375 109.639 109.3712 109.2093 110.3415 106.7264 111.0695 110.1062 109.2407 110.093 109.2601 106.9746 104.3932 110.5518 110.9573 111.9621 110.7652 108.2177 103.6576 114.4497 109.2661 114.8673 105.4211 108.6858 127.9005 125.7149 106.3846 126.8145 126.3534 106.8173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 4 15 12 18 -1 179.5579 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 11 11 11 13 13 13 5 5 5 13 13 13 5 5 11 11 3 3 3 7 7 7 16 16 16 3 3 3 6 6 6 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 11 11 15 15 29 29 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 6 7 16 6 7 16 12 27 28 12 27 28 1 14 1 14 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 14 15 29 14 15 29 14 15 29 2 13 2 13 2 13 2 12 2 110.2874 -124.6405 -7.1346 -62.5838 62.4884 -180.0058 171.19 50.6213 -69.4532 -15.3292 -135.8978 104.0277 -2.3503 177.6158 -175.5858 4.3802 -178.7705 60.6276 -56.6825 56.1896 -64.4123 178.2775 -62.7277 176.6704 59.3602 178.8359 56.7957 -60.3864 -56.1356 -178.1759 64.642 62.7452 -59.2951 -176.4772 -55.7944 -178.0228 65.2806 64.0863 -58.1421 -174.8387 -177.4497 60.322 -56.3746 55.7855 -65.2404 178.0557 177.2523 56.2264 -60.4775 -64.1922 174.782 58.0781 55.7555 177.9694 -64.8331 177.4145 -60.3715 56.8259 -65.5706 56.6434 173.8408 -55.7735 -177.9951 64.8037 65.503 -56.7185 -173.9198 -177.4828 60.2957 -56.9056 18.9214 144.7855 -93.0915 138.5435 -95.5924 26.5305 -100.5653 25.2989 147.4218 164.3161 -17.0198 38.7184 -142.6175 -80.8957 97.7684 7.1606 -171.5114 -172.8064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:10,8,9,6,7,15,11,12,5,14,13,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,10.3,11.3,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCC3C3C2HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s11;s1s3;s2s12s13;s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.990474 0.000000 2.320963 3.518477 0.000000 5.610347 3.836705 4.516196 0.000000 2.983001 4.935529 1.495030 5.751563 0.000000 3.207990 5.458251 2.486230 6.137414 1.542219 0.000000 3.142251 5.466616 2.482998 6.985643 1.542004 2.540589 0.000000 4.482144 6.950120 3.838556 7.550402 2.519234 1.533506 2.966466 0.000000 4.435478 6.956645 3.836135 8.253556 2.518591 2.965937 1.533512 2.537484 0.000000 4.616021 7.359620 4.326860 8.535104 2.949005 2.533172 2.533310 1.535132 1.535160 0.000000 3.582841 3.624473 1.488291 3.495947 2.584070 3.594745 3.669651 4.878157 4.933102 5.531147 0.000000 3.666926 2.443427 2.422906 2.604949 3.850601 4.701763 4.757472 6.130236 6.172707 6.745885 1.551970 0.000000 1.207771 2.464461 1.389183 4.574030 2.562052 3.129729 3.114754 4.558249 4.547898 4.908964 2.421480 2.496064 0.000000 2.471649 1.190401 2.370967 3.497888 3.830568 4.468958 4.493021 5.958102 5.976021 6.422226 2.468964 1.547914 1.556157 0.000000 4.665742 3.021848 3.503919 1.154593 4.828482 5.392558 5.960143 6.834526 7.289853 7.683824 2.491630 1.450407 3.565142 2.485310 0.000000 4.040435 5.626196 2.121080 5.813553 1.121005 2.187614 2.186637 2.783932 2.782420 3.339559 2.588164 4.085034 3.434140 4.456639 4.955307 0.000000 2.539645 5.073063 2.722624 6.310757 2.183570 1.111643 2.807911 2.178722 3.374506 2.819192 4.029994 4.843126 2.836296 4.252140 5.555368 3.108513 0.000000 3.698471 5.466279 2.733056 5.520303 2.191564 1.104331 3.504963 2.181377 3.975904 3.494765 3.486653 4.537202 3.410741 4.481711 4.939860 2.529570 1.769787 0.000000 3.599886 5.479998 2.727427 7.039064 2.190897 3.504626 1.104149 3.976417 2.181714 3.495009 3.617423 4.635114 3.386553 4.522161 5.953304 2.527859 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0.05915 -0.01384 0.00267 -0.01847 -0.01711 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13243 0.85923 0.97245 0.83740 1.23971 1.13702 1.03799 0.34777 0.27413 0.34493 1.13250 0.85912 0.98625 0.82577 1.24243 1.17727 0.97392 0.29445 0.25851 0.31096 1.15925 0.83099 0.82012 0.73482 0.95443 0.97957 1.12426 0.12177 0.06704 0.38708 1.16038 0.82963 0.95062 0.73059 0.93547 0.88443 0.91946 0.17273 0.19320 0.18386 1.17441 0.81409 0.73508 0.57700 0.74720 0.91448 0.91251 -0.04926 0.11409 0.04491 1.17426 0.81420 0.72204 0.63838 0.87998 0.93673 0.85639 0.08770 0.21400 0.10388 1.17426 0.81420 0.72125 0.64089 0.86502 0.90804 0.90079 0.05830 0.16792 0.17985 1.17427 0.81424 0.72259 0.62272 0.85748 0.89671 0.91158 0.06475 0.16523 0.17241 1.17428 0.81424 0.72258 0.62180 0.86746 0.91497 0.88327 0.09347 0.19743 0.11278 1.17428 0.81428 0.72314 0.62051 0.90149 0.90310 0.86026 0.15365 0.17902 0.07114 1.17433 0.81423 0.73250 0.66906 0.79758 0.87538 0.95581 0.06411 0.11783 0.22108 1.17419 0.81405 0.72282 0.62792 0.87750 0.89007 0.91727 0.02038 0.01448 0.16181 1.17443 0.81406 0.78692 0.23541 0.90730 0.84758 0.78471 0.09859 0.08724 0.14830 1.17461 0.81373 0.79444 0.39986 0.91584 0.86411 0.70065 0.13254 0.07070 0.14066 1.17454 0.81376 0.77860 0.28910 0.87032 0.83908 0.85471 0.17498 0.20053 0.17742 0.51213 0.28975 0.50745 0.24411 0.51552 0.27401 0.51566 0.27893 0.50643 0.24032 0.51405 0.27550 0.51495 0.28982 0.51509 0.29059 0.51421 0.27643 0.51560 0.27917 0.51278 0.28032 0.51178 0.24479 0.50917 0.23342 0.49293 0.20632 4.5294 3.7670 -3.6372 6.9235 -103.2226 -99.9479 -85.3246 2.4021 10.0911 -0.9471 -7.0576 -3.7829 10.8405 2.4021 10.0911 -0.9471 68.3432 13.4514 -3.9081 13.8790 -24.0304 -36.2757 -14.5650 -5.5131 -11.4184 11.0952 -4256.0375 -781.8963 -442.1641 101.0733 161.3297 -15.2424 -26.4757 32.0609 -35.1100 -869.9041 -719.2521 -197.9889 -55.9780 22.9970 6.4714 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 0 192.1298999999999 AuxInfo=1/0/N:10,8,9,6,7,15,11,12,5,14,13,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,10.3,11.3,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCC3C3C2HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s11;s1s3;s2s12s13;s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016417 0.000000 2.380145 3.539984 0.000000 5.968000 3.845285 4.764252 0.000000 3.004052 4.938762 1.488139 6.071948 0.000000 3.245097 5.454290 2.511659 6.704450 1.552639 0.000000 3.210909 5.548647 2.510670 7.201296 1.551085 2.564578 0.000000 4.536941 6.969362 3.872178 8.118816 2.547767 1.547678 2.990641 0.000000 4.511985 7.042801 3.871076 8.531641 2.545975 2.988701 1.547922 2.551083 0.000000 4.682331 7.420519 4.370482 8.997737 2.981027 2.555951 2.557355 1.547121 1.547090 0.000000 3.636022 3.650635 1.479890 3.590970 2.578907 3.588133 3.699113 4.878651 4.960247 5.554265 0.000000 3.711788 2.510764 2.401541 2.656526 3.825782 4.768067 4.700289 6.186385 6.134457 6.766118 1.558961 0.000000 1.260777 2.486896 1.387772 4.837884 2.539589 3.144624 3.143319 4.589334 4.587942 4.953822 2.419080 2.494100 0.000000 2.498194 1.239671 2.348245 3.604290 3.796260 4.469364 4.503775 5.971700 5.997086 6.450054 2.454737 1.563446 1.542852 0.000000 4.907047 3.037954 3.655955 1.192743 5.016537 5.767868 6.063559 7.197646 7.435462 7.966229 2.542066 1.463802 3.735590 2.551833 0.000000 4.051749 5.614367 2.087109 6.066899 1.110672 2.172935 2.172380 2.788752 2.787752 3.351640 2.560205 4.035974 3.394409 4.402892 5.086775 0.000000 2.573088 5.078467 2.754589 6.919828 2.175081 1.105637 2.826974 2.186314 3.392221 2.833899 4.032631 4.927265 2.865855 4.271272 5.964621 3.081254 0.000000 3.732540 5.429018 2.741313 6.188976 2.190531 1.107357 3.520957 2.195591 3.991007 3.518701 3.448713 4.635983 3.415889 4.471742 5.390068 2.499607 1.784968 0.000000 3.682781 5.589207 2.738554 7.072333 2.186964 3.519795 1.107240 3.991753 2.196650 3.520146 3.640583 4.515819 3.413807 4.529762 5.914332 2.496154 3.831573 4.354299 0.000000 2.527370 5.180165 2.751928 7.413527 2.173885 2.828819 1.105471 3.397062 2.188387 2.838713 4.132509 4.857070 2.862391 4.305814 6.256717 3.080672 2.641664 3.833274 1.784280 0.000000 5.048649 7.495232 4.682555 8.701186 3.504892 2.180657 3.992473 1.106407 3.513247 2.192796 5.684588 6.930088 5.235908 6.595685 7.848128 3.798208 2.503924 2.528361 5.037833 4.220037 0.000000 5.325984 7.506133 4.190294 8.157402 2.831644 2.187782 3.409490 1.110377 2.833752 2.181730 4.920883 6.370450 5.156594 6.420791 7.293292 2.615908 3.101221 2.510068 4.230833 4.083550 1.778476 0.000000 5.303157 7.576680 4.188319 8.585204 2.828863 3.406560 2.187311 2.832383 1.110375 2.181017 5.004410 6.317006 5.154540 6.444706 7.537449 2.613565 4.078541 4.229532 2.509607 3.102132 3.842646 2.662924 0.000000 5.011356 7.612626 4.681723 9.352356 3.503182 3.990829 2.180918 3.513216 1.106434 2.192656 5.804556 6.851532 5.234773 6.635858 8.218885 3.797162 4.215220 5.037131 2.530680 2.506064 4.358395 3.843629 1.778845 0.000000 5.776939 8.525773 5.419198 9.989529 3.983216 3.515366 3.516344 2.189875 2.189679 1.106703 6.527214 7.801462 6.056700 7.544964 8.978637 4.169880 3.844079 4.360040 4.361042 3.848462 2.537158 2.498530 2.497954 2.536299 0.000000 4.305784 7.228236 4.580501 9.245984 3.394974 2.832202 2.833871 2.180261 2.180485 1.108771 5.922010 6.956408 4.851922 6.392133 8.193143 4.041432 2.660625 3.844535 3.847109 2.666420 2.502218 3.093467 3.093188 2.502850 1.780632 0.000000 4.403206 4.528334 2.134398 4.098529 2.815240 4.070853 3.706941 5.128216 4.845837 5.667678 1.103895 2.221750 3.246419 3.341817 3.119946 2.445131 4.676171 4.045459 3.397496 4.351302 6.049140 4.993234 4.688652 5.637845 6.554360 6.178616 0.000000 4.203600 4.141266 2.141575 3.415454 2.952825 3.566569 4.334737 4.825672 5.415114 5.775338 1.106670 2.208714 3.056577 3.056138 2.625322 2.774695 4.116807 3.094474 4.457121 4.814787 5.501929 4.760734 5.381126 6.371030 6.693973 6.204434 1.790850 0.000000 4.137451 2.925847 2.927789 3.193090 4.256051 5.426653 4.827335 6.757224 6.288554 7.135641 2.191699 1.109735 3.010867 2.144432 2.101212 4.420547 5.592115 5.456466 4.396373 4.991394 7.596160 6.920348 6.441932 6.875070 8.153211 7.333629 2.385909 3.060369 0.000000 1.3510555 0.3107016 0.2860999 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= 174 174 174 174 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6450 LenP2D= 21942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.59D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.241177963458 -686.323419979337 -0.082242015879 -686.452038590605 -0.128618611268 -685.679906086971 0.772132503634 -686.531295374954 -0.851389287983 -686.585738926368 -0.054443551414 -686.597262280561 -0.011523354192 -686.599144745754 -0.001882465193 -686.599217088781 -0.000072343027 -686.599254929879 -0.000037841098 -686.599278195082 -0.000023265202 -686.599277806169 0.000000388913 -686.599278348759 -0.000000542590 -686.599278420876 -0.000000072118 -686.599278435973 -0.000000015097 -686.599278436923 -0.000000000950 -686.599278437009 -0.000000000086 -686.599278437004 0.000000000005 -686.599278437 18 6.838305557867e+02 -3.567307703267e+03 1.213260164032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78201894e+00 1.48204331e+00 -1.43099590e+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 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 1 1 1 0.038155000 -0.064853939 0.027038007 -0.049951288 -0.062185448 0.015287748 -0.012411502 0.014219750 -0.004649055 -0.057305871 0.041128163 0.051969697 -0.011019726 -0.006775132 -0.000748381 -0.001630947 -0.001726608 0.006326554 0.000593498 -0.005722518 -0.003121053 0.004305779 0.001671773 0.007669337 0.006287346 -0.003455873 -0.005606757 0.007584369 -0.001005345 0.001439108 0.009659986 0.003767417 -0.001156456 -0.001554053 0.004907630 -0.016073685 -0.031532976 0.055058671 -0.023580929 0.054786641 0.055209446 -0.014225539 0.046893981 -0.035819304 -0.047748138 -0.001835473 -0.006575617 0.002283352 0.000713484 0.002311265 -0.003750329 -0.001683049 0.002538756 -0.000542925 -0.001606513 0.002224178 -0.001746926 -0.000058494 0.004902354 0.001113869 -0.000322091 0.000066223 0.000201064 -0.000095354 0.001793534 -0.001964651 -0.000344731 0.002687627 0.000143894 -0.000144734 -0.000134746 -0.000273095 0.000937113 0.000674698 -0.000102589 -0.001437862 -0.000463392 -0.000047240 -0.000182171 -0.000897672 0.003021467 -0.000352068 -0.003916702 -0.002084245 0.003551705 0.000370812 0.010927896 0.064853939 0.021120895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -686.613031649911 -686.613091034286 -0.000059384374 -686.613087795987 0.000003238299 -686.613091575058 -0.000003779071 -686.613217768825 -0.000126193767 -686.613217820890 -0.000000052065 -686.613217899563 -0.000000078673 -686.613217960812 -0.000000061249 -686.613218001946 -0.000000041133 -686.613218003726 -0.000000001780 -686.613218003945 -0.000000000219 -686.613218003993 -0.000000000049 -686.613218004013 -0.000000000020 -686.613218004 13 6.832200623174e+02 -3.545475152863e+03 1.202669608256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804637 -18.760730 -14.070686 -14.036374 -10.032321 -10.023829 -9.990980 -9.989235 -9.970729 -9.965898 -9.908157 -9.907551 -9.905818 -9.905786 -9.900966 -1.005610 -0.970208 -0.904654 -0.857337 -0.787250 -0.753298 -0.696241 -0.684675 -0.674698 -0.613859 -0.566923 -0.564678 -0.523872 -0.514464 -0.498883 -0.474593 -0.461888 -0.434964 -0.423621 -0.422005 -0.404259 -0.401499 -0.399884 -0.394127 -0.377559 -0.364057 -0.358067 -0.348675 -0.336866 -0.324322 -0.320461 -0.316537 -0.313350 -0.312190 -0.292688 -0.285309 -0.282189 -0.262534 -0.235676 -0.214939 -0.130841 -0.040534 -0.034919 -0.007661 0.038699 0.048945 0.072429 0.074197 0.083678 0.092906 0.096518 0.102621 0.110419 0.117927 0.127295 0.138906 0.141611 0.151128 0.154904 0.163500 0.171387 0.178714 0.181745 0.184890 0.190418 0.193334 0.195039 0.202682 0.212511 0.215150 0.216839 0.224433 0.237337 0.257054 0.275869 0.278353 0.286785 0.290151 0.295307 0.303898 0.326815 0.327587 0.337950 0.349098 0.351088 0.356686 0.364911 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1.560549 1.303717 1.248745 1.230890 1.362065 1.009369 1.487555 1.835551 2.151483 1.473120 1.392765 1.195099 1.725605 1.235862 1.945208 1.554861 1.221124 1.448086 1.169289 1.345288 1.380918 2.317553 1.974412 2.364088 2.149801 1.875442 1.749313 2.223325 1.448620 1.463807 1.397599 1.264111 1.486370 1.082125 1.129895 1.326091 1.418488 1.322886 1.093544 1.725627 1.279877 1.448347 1.464104 1.570557 2.039044 1.307909 1.247783 1.502407 1.460915 1.781524 1.323271 1.297784 1.186862 1.503412 1.282502 1.593970 1.289619 2.102168 1.383322 1.667245 1.528038 1.921907 1.771316 1.410868 1.655093 1.668145 1.591844 1.926425 2.101819 1.450308 1.912454 1.540693 1.579498 2.120455 2.531594 1.810683 2.214571 2.018448 2.899969 2.244697 1.741038 2.287762 2.254038 2.213991 1.954900 2.975849 2.119980 2.299913 1.948164 2.112326 1.956625 1.913428 1.976381 1.865539 1.929202 2.232992 2.606712 2.818585 2.792477 3.065087 2.672723 2.881326 2.985775 2.865093 2.899617 2.822984 2.981698 3.123074 3.117367 3.027040 2.835455 2.973143 3.133945 2.997858 2.750708 2.841238 2.582943 2.702851 2.829841 2.740699 2.695880 2.666644 2.700659 2.832476 3.787672 3.095050 2.955152 2.983357 2.893566 3.731478 5.101473 5.201111 57.418326 57.417963 57.419058 57.395221 57.395340 57.411597 57.412191 57.383841 57.376967 57.372270 57.388455 80.061243 80.072734 105.844342 105.842954 6.832200623174D+02 PT2462.200S 2018-01-24T17:50:31.000+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 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 H H H -0.183061 -0.061159 -0.179322 0.039632 0.015495 -0.427556 -0.430523 -0.401990 -0.402264 -0.400878 -0.421911 -0.220493 0.115450 -0.007140 -0.173052 0.198125 0.248447 0.210474 0.205418 0.253251 0.210448 0.195223 0.194320 0.209353 0.205222 0.206897 0.243438 0.257405 0.300750 0.00000 -10.02383 -9.99098 -9.98923 -9.97073 -9.96590 -9.90816 -9.90755 -9.90582 -9.90579 -9.90097 -1.00561 -0.97021 -0.90465 -0.85734 -0.78725 -0.75330 -0.69624 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1.01451 1.01755 1.04382 1.07883 1.09206 1.10063 1.10653 1.12474 1.15423 1.18157 1.18528 1.19934 1.24549 1.29392 1.31864 1.37807 1.41146 1.43142 1.52008 1.64188 1.70354 22.32548 22.46211 22.47552 22.53123 22.54627 22.58137 22.58899 22.61857 22.64903 22.65922 22.67245 31.46103 31.48957 41.49559 41.55130 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80464 -18.76073 -14.07069 -14.03637 -10.03232 -10.02383 -9.99098 -9.98923 -9.97073 -9.96590 -9.90816 -9.90755 -9.90582 -9.90579 -9.90097 -1.00561 -0.97021 -0.90465 -0.85734 -0.78725 -0.75330 -0.69624 -0.68467 -0.67470 -0.61386 -0.56692 -0.56468 -0.52387 -0.51446 -0.49888 -0.47459 -0.46189 -0.43496 -0.42362 -0.42201 -0.40426 -0.40150 -0.39988 -0.39413 -0.37756 -0.36406 -0.35807 -0.34867 -0.33687 -0.32432 -0.32046 -0.31654 -0.31335 -0.31219 -0.29269 -0.28531 -0.28219 -0.26253 -0.23568 -0.21494 -0.13084 -0.04053 -0.03492 -0.00766 0.03870 0.04895 0.07243 0.07420 0.08368 0.09291 0.09652 0.10262 0.11042 0.11793 0.12730 0.13891 0.14161 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13254 0.85913 0.97707 0.86237 1.23810 1.10278 1.02855 0.37058 0.28494 0.36017 1.13259 0.85904 0.98984 0.85029 1.23347 1.13579 0.98260 0.31227 0.28489 0.31540 1.15924 0.83099 0.82098 0.73086 0.95964 0.97362 1.12829 0.11867 0.05513 0.39350 1.16048 0.82958 0.95803 0.75688 0.97868 0.86930 0.84786 0.17051 0.20671 0.21009 1.17441 0.81409 0.73451 0.57570 0.74634 0.91998 0.90968 -0.05397 0.11067 0.05158 1.17428 0.81420 0.72218 0.64224 0.87242 0.93811 0.85386 0.08605 0.21606 0.10627 1.17428 0.81420 0.72186 0.64446 0.86108 0.91160 0.89272 0.06200 0.17621 0.16367 1.17430 0.81425 0.72249 0.63005 0.85187 0.89360 0.90876 0.06951 0.16271 0.16586 1.17430 0.81425 0.72246 0.62978 0.85951 0.91299 0.88168 0.09064 0.19149 0.11696 1.17430 0.81429 0.72292 0.62783 0.89898 0.90224 0.85427 0.15078 0.17897 0.06954 1.17432 0.81423 0.73409 0.66643 0.79821 0.86823 0.96697 0.06705 0.09662 0.23339 1.17422 0.81404 0.72431 0.62166 0.85525 0.87890 0.94000 0.00881 0.03874 0.16222 1.17448 0.81409 0.78557 0.24312 0.89778 0.84026 0.77297 0.09102 0.07771 0.16216 1.17468 0.81373 0.79305 0.42556 0.90620 0.83375 0.70530 0.12072 0.08048 0.13719 1.17460 0.81382 0.78230 0.31507 0.89278 0.82394 0.80404 0.14021 0.19958 0.20654 0.51668 0.29116 0.50946 0.23948 0.51438 0.28242 0.51425 0.28754 0.50919 0.23727 0.51387 0.27599 0.51342 0.29636 0.51350 0.29713 0.51396 0.27690 0.51479 0.28095 0.51243 0.28229 0.51354 0.23779 0.51051 0.22895 0.49905 0.19262 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 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 H H H -0.216241 -0.096171 -0.170915 0.011882 0.017028 -0.425655 -0.422086 -0.393405 -0.394056 -0.394117 -0.419543 -0.218138 0.140854 0.009336 -0.152878 0.192154 0.251056 0.203191 0.198214 0.253546 0.210142 0.190226 0.189368 0.209141 0.204259 0.205271 0.248671 0.260540 0.308329 0.00000 2.09301258e+00 1.59993225e+00 -1.22397546e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3199 4.0666 -3.1110 7.3836 -108.9682 -100.1405 -84.5553 3.0603 7.0967 2.0964 -11.0802 -2.2525 13.3326 3.0603 7.0967 2.0964 120.3491 12.9639 2.3145 17.2512 -32.7129 -20.7918 -16.2326 -2.0513 -9.1150 0.6117 -4710.1399 -776.5964 -418.8072 185.0723 59.4691 12.0723 21.5730 -14.5740 8.0124 -919.0416 -728.7237 -190.9581 -2.0604 2.0527 0.7039 0 -686.613218 4.913E-9 2.777E-5 -8.2378259,-1.6746723,9.9124982,2.2752516,5.2761947,1.5586186 C01 [X(C11H14N2O2)] 2.0930126 1.5999322 -1.2239755 @ 0.000024685 -0.000030786 -0.000000704 -0.000061098 -0.000047139 0.000021619 -0.000000590 -0.000009097 -0.000025775 0.000038679 -0.000022546 -0.000004507 -0.000019652 -0.000040756 -0.000041759 -0.000005816 0.000019271 0.000020794 0.000006504 -0.000003624 0.000013151 0.000007475 -0.000001245 0.000005836 0.000003431 0.000021111 0.000002091 0.000004495 -0.000013066 0.000000963 0.000022023 0.000002375 0.000050247 0.000015056 -0.000056495 -0.000021571 -0.000085395 0.000067483 0.000039637 0.000114901 0.000061016 -0.000064321 -0.000064054 0.000036734 0.000023926 0.000014459 -0.000010253 -0.000011629 -0.000001879 -0.000021734 -0.000012453 0.000006037 0.000000973 0.000009232 0.000005818 0.000009749 -0.000000944 0.000004124 0.000023058 -0.000014885 -0.000000219 -0.000010329 0.000003667 -0.000009324 -0.000008373 0.000003912 0.000001470 0.000008249 0.000002638 0.000002453 0.000004632 -0.000000360 -0.000006386 0.000002883 0.000001139 -0.000003440 -0.000003016 -0.000006772 -0.000002996 0.000001958 -0.000004673 -0.000004396 -0.000004137 0.000004828 -0.000006363 0.000023102 0.000006674 192.1298999999999 AuxInfo=1/0/N:10,8,9,6,7,15,11,12,5,14,13,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,10.3,11.3,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCC3C3C2HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s11;s1s3;s2s12s13;s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000244308 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:10,8,9,6,7,15,11,12,5,14,13,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,10.3,11.3,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCC3C3C2HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s11;s1s3;s2s12s13;s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6409.inp" -scrdir="/scratch/" chk=000244308-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 000244308 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000189 0.000057 0.018480 0.005359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.491008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 972.9722656842 178 416 178 55 55 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 29 29 29 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 0 192.1298999999999 AuxInfo=1/0/N:10,8,9,6,7,15,11,12,5,14,13,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,10.3,11.3,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCC3C3C2HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s11;s1s3;s2s12s13;s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016417 0.000000 2.380145 3.539984 0.000000 5.968000 3.845285 4.764251 0.000000 3.004053 4.938763 1.488139 6.071948 0.000000 3.245098 5.454291 2.511660 6.704450 1.552640 0.000000 3.210910 5.548647 2.510671 7.201296 1.551085 2.564578 0.000000 4.536942 6.969363 3.872178 8.118816 2.547767 1.547678 2.990641 0.000000 4.511985 7.042801 3.871076 8.531640 2.545974 2.988701 1.547921 2.551082 0.000000 4.682332 7.420519 4.370483 8.997736 2.981027 2.555951 2.557354 1.547121 1.547090 0.000000 3.636022 3.650636 1.479890 3.590970 2.578907 3.588133 3.699113 4.878651 4.960246 5.554265 0.000000 3.711787 2.510764 2.401541 2.656526 3.825782 4.768068 4.700289 6.186385 6.134456 6.766117 1.558961 0.000000 1.260777 2.486897 1.387772 4.837884 2.539590 3.144624 3.143320 4.589334 4.587942 4.953822 2.419080 2.494099 0.000000 2.498194 1.239671 2.348245 3.604289 3.796261 4.469364 4.503776 5.971701 5.997086 6.450054 2.454738 1.563446 1.542852 0.000000 4.907046 3.037954 3.655955 1.192743 5.016537 5.767868 6.063559 7.197646 7.435462 7.966229 2.542067 1.463803 3.735590 2.551833 0.000000 4.051749 5.614367 2.087109 6.066898 1.110672 2.172935 2.172380 2.788752 2.787753 3.351641 2.560204 4.035974 3.394409 4.402893 5.086775 0.000000 2.573089 5.078468 2.754589 6.919827 2.175081 1.105637 2.826974 2.186314 3.392221 2.833898 4.032631 4.927264 2.865856 4.271273 5.964621 3.081254 0.000000 3.732541 5.429019 2.741313 6.188976 2.190531 1.107356 3.520957 2.195590 3.991006 3.518701 3.448713 4.635983 3.415890 4.471743 5.390069 2.499606 1.784968 0.000000 3.682782 5.589208 2.738554 7.072333 2.186964 3.519795 1.107240 3.991753 2.196649 3.520145 3.640583 4.515819 3.413808 4.529762 5.914332 2.496155 3.831573 4.354299 0.000000 2.527371 5.180165 2.751928 7.413527 2.173884 2.828819 1.105471 3.397062 2.188386 2.838713 4.132509 4.857070 2.862392 4.305815 6.256717 3.080672 2.641664 3.833273 1.784280 0.000000 5.048649 7.495233 4.682555 8.701186 3.504892 2.180656 3.992473 1.106408 3.513247 2.192797 5.684588 6.930088 5.235908 6.595685 7.848128 3.798209 2.503923 2.528360 5.037833 4.220037 0.000000 5.325984 7.506133 4.190294 8.157401 2.831644 2.187781 3.409489 1.110376 2.833752 2.181730 4.920882 6.370449 5.156594 6.420791 7.293291 2.615907 3.101220 2.510067 4.230833 4.083550 1.778476 0.000000 5.303158 7.576680 4.188319 8.585204 2.828863 3.406560 2.187311 2.832383 1.110375 2.181016 5.004410 6.317006 5.154540 6.444707 7.537450 2.613566 4.078541 4.229532 2.509607 3.102132 3.842646 2.662924 0.000000 5.011357 7.612626 4.681724 9.352356 3.503182 3.990829 2.180918 3.513216 1.106434 2.192657 5.804556 6.851532 5.234773 6.635859 8.218886 3.797163 4.215220 5.037131 2.530680 2.506064 4.358396 3.843630 1.778845 0.000000 5.776940 8.525773 5.419198 9.989528 3.983215 3.515365 3.516344 2.189875 2.189679 1.106703 6.527214 7.801462 6.056700 7.544964 8.978637 4.169880 3.844078 4.360039 4.361041 3.848462 2.537158 2.498529 2.497954 2.536299 0.000000 4.305784 7.228236 4.580501 9.245983 3.394973 2.832202 2.833870 2.180261 2.180484 1.108771 5.922009 6.956407 4.851922 6.392133 8.193143 4.041432 2.660625 3.844535 3.847108 2.666419 2.502219 3.093467 3.093188 2.502850 1.780632 0.000000 4.403206 4.528335 2.134398 4.098529 2.815241 4.070854 3.706941 5.128216 4.845837 5.667677 1.103895 2.221750 3.246419 3.341818 3.119946 2.445131 4.676171 4.045459 3.397496 4.351302 6.049140 4.993233 4.688652 5.637845 6.554360 6.178615 0.000000 4.203601 4.141267 2.141576 3.415454 2.952825 3.566570 4.334737 4.825672 5.415114 5.775338 1.106670 2.208715 3.056578 3.056138 2.625323 2.774694 4.116807 3.094474 4.457122 4.814787 5.501929 4.760733 5.381126 6.371030 6.693972 6.204433 1.790850 0.000000 4.137451 2.925847 2.927789 3.193090 4.256051 5.426654 4.827335 6.757224 6.288554 7.135641 2.191699 1.109735 3.010867 2.144433 2.101212 4.420547 5.592115 5.456466 4.396373 4.991395 7.596160 6.920348 6.441933 6.875071 8.153211 7.333629 2.385910 3.060369 0.000000 C11H14N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:10,8,9,6,7,15,11,12,5,14,13,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,10.3,11.3,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCC3C3C2HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s11;s1s3;s2s12s13;s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3510553 0.3107016 0.2860999 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= 7021 NPrTT= 35868 LenC2= 6450 LenP2D= 21942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.59D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.250331562085 -686.312717701465 -0.062386139380 -686.450657854796 -0.137940153331 -685.589098689966 0.861559164830 -686.542541564199 -0.953442874233 -686.584820471206 -0.042278907007 -686.610762909059 -0.025942437853 -686.612877787334 -0.002114878275 -686.613018830381 -0.000141043047 -686.613072376909 -0.000053546527 -686.613257662688 -0.000185285779 -686.613257257631 0.000000405057 -686.613257760908 -0.000000503278 -686.613257973943 -0.000000213034 -686.613257995606 -0.000000021663 -686.613257998497 -0.000000002891 -686.613257998821 -0.000000000324 -686.613257998891 -0.000000000070 -686.613257998903 -0.000000000012 -686.613257999 19 6.832199460808e+02 -3.545474945883e+03 1.202669476119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782527. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 2.58D+02 9.71D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.61D+02 2.87D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 7.19D-01 1.19D-01. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 3.93D-04 2.69D-03. 55 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 6.75D-08 5.70D-05. 7 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 5.27D-12 2.63D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 1.23D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 412 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.458 3.189 123.228 5.153 -2.062 98.910 257.218 3.990 271.264 20.518 -17.645 166.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1565.600S 2018-01-24T17:57:40.000+01:00 -18.80464 -18.76074 -14.07069 -14.03637 -10.03233 -10.02384 -9.99098 -9.98923 -9.97073 -9.96590 -9.90815 -9.90755 -9.90582 -9.90579 -9.90097 -1.00561 -0.97021 -0.90466 -0.85734 -0.78725 -0.75330 -0.69624 -0.68468 -0.67470 -0.61386 -0.56692 -0.56468 -0.52387 -0.51446 -0.49889 -0.47460 -0.46189 -0.43497 -0.42362 -0.42201 -0.40426 -0.40150 -0.39989 -0.39413 -0.37756 -0.36406 -0.35807 -0.34868 -0.33687 -0.32432 -0.32046 -0.31654 -0.31335 -0.31219 -0.29269 -0.28531 -0.28219 -0.26254 -0.23568 -0.21494 -0.13085 -0.04053 -0.03492 -0.00767 0.03870 0.04895 0.07243 0.07420 0.08368 0.09290 0.09652 0.10262 0.11042 0.11793 0.12729 0.13890 0.14163 0.15113 0.15490 0.16350 0.17139 0.17871 0.18174 0.18490 0.19042 0.19334 0.19504 0.20268 0.21250 0.21515 0.21684 0.22444 0.23731 0.25706 0.27586 0.27836 0.28678 0.29014 0.29531 0.30390 0.32683 0.32759 0.33795 0.34910 0.35109 0.35668 0.36490 0.37035 0.38525 0.38919 0.41968 0.42487 0.43225 0.43594 0.45087 0.45796 0.46395 0.46651 0.47317 0.49367 0.50999 0.52965 0.53712 0.54764 0.59670 0.61096 0.63346 0.64412 0.67205 0.69121 0.70150 0.73490 0.76498 0.77359 0.78642 0.80474 0.81760 0.83197 0.85430 0.87929 0.89422 0.90456 0.93244 0.93828 0.95272 0.98368 0.99287 1.01451 1.01755 1.04381 1.07883 1.09206 1.10063 1.10653 1.12474 1.15423 1.18157 1.18528 1.19934 1.24548 1.29391 1.31863 1.37807 1.41146 1.43142 1.52007 1.64188 1.70353 22.32547 22.46210 22.47552 22.53123 22.54627 22.58137 22.58899 22.61856 22.64903 22.65922 22.67245 31.46104 31.48956 41.49559 41.55130 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 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 H H H -0.216218 -0.096157 -0.170944 0.011887 0.017010 -0.425659 -0.422042 -0.393345 -0.394044 -0.394227 -0.419330 -0.218170 0.140702 0.009340 -0.152886 0.192174 0.251070 0.203198 0.198197 0.253533 0.210124 0.190213 0.189379 0.209146 0.204286 0.205296 0.248619 0.260511 0.308337 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 O O N N C C C C C C C C C C C -0.216218 -0.096157 -0.170944 0.011887 0.209183 0.028608 0.029688 0.006993 0.004481 0.015356 0.089801 0.090167 0.140702 0.009340 -0.152886 0.00000 2.08256859e+00 -1.69370106e+00 1.11056209e+00 1.70457609e+02 3.18942899e+00 1.23227791e+02 5.15279085e+00 -2.06193643e+00 9.89102720e+01 -0.0006 -0.0002 0.0006 7.1870 9.6243 15.6631 33.2288 64.2640 65.6430 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 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 32.5990 64.0614 65.6266 81.0145 126.8720 157.8552 201.6388 217.7949 224.5664 260.1728 321.4151 330.5023 345.7407 413.2333 424.9438 444.4045 465.2705 474.6653 493.8875 575.2892 624.4972 652.9312 702.5877 788.8100 789.7790 792.4423 843.1097 875.7122 894.6568 896.6111 922.2911 957.4892 1003.9293 1026.4899 1041.4320 1048.7729 1055.0932 1074.9246 1076.9872 1112.9647 1125.9891 1162.1447 1176.8507 1190.1068 1211.8440 1237.2373 1250.9310 1258.0686 1269.7746 1294.3671 1306.6326 1325.3566 1330.4678 1336.0772 1343.2570 1345.1575 1353.3033 1410.3344 1465.3442 1466.4726 1470.2573 1473.2251 1483.6965 1493.6863 1634.6572 1691.1541 2203.7790 2964.3395 2965.6646 2970.7294 2979.2102 2986.2449 2989.8617 2992.9618 2994.0817 3033.7101 3037.1939 3044.9019 3057.1216 3057.7012 3064.3200 4.7179 5.6329 4.6237 4.1579 7.4465 4.5401 3.5781 4.1114 1.7915 4.7420 9.9041 1.9445 5.4573 6.1875 3.7826 3.3829 5.0888 2.8041 2.8061 4.5305 4.0519 4.8151 6.9035 3.0729 1.5025 3.5815 2.3115 2.1964 2.4923 1.5642 1.7744 2.8879 2.9435 2.2310 5.4936 1.8134 1.2594 1.3277 2.6908 2.5193 2.6912 1.2771 2.5776 1.5099 1.2489 1.7590 1.3286 1.3026 1.4072 2.1825 1.2775 1.3405 1.3505 1.3620 1.4643 1.4671 1.5111 1.7133 1.0867 1.0870 1.0843 1.0862 1.0897 1.0930 9.8615 12.8774 12.5450 1.0645 1.0649 1.0832 1.0618 1.0805 1.0614 1.0623 1.0624 1.0971 1.0941 1.1036 1.1029 1.1044 1.1019 0.0030 0.0136 0.0117 0.0161 0.0706 0.0667 0.0857 0.1149 0.0532 0.1891 0.6028 0.1251 0.3844 0.6225 0.4024 0.3936 0.6491 0.3722 0.4033 0.8834 0.9310 1.2095 2.0078 1.1265 0.5522 1.3251 0.9681 0.9924 1.1753 0.7409 0.8893 1.5599 1.7479 1.3850 3.5105 1.1752 0.8260 0.9039 1.8388 1.8386 2.0103 1.0162 2.1033 1.2600 1.0806 1.5864 1.2249 1.2147 1.3368 2.1544 1.2850 1.3874 1.4085 1.4325 1.5567 1.5640 1.6306 2.0079 1.3747 1.3773 1.3810 1.3890 1.4134 1.4368 15.5255 21.6992 35.8968 5.5111 5.5185 5.6324 5.5523 5.6773 5.5902 5.6066 5.6112 5.9492 5.9464 6.0284 6.0730 6.0837 6.0965 0.9681 1.2104 6.0970 2.1770 5.0296 0.7861 1.9468 2.1697 0.0370 1.1203 5.3066 0.8663 0.3986 2.7319 4.0095 1.2320 7.7710 1.2890 3.7049 3.5570 4.1450 0.9862 2.7404 1.9031 0.5263 0.2297 2.2488 28.9906 11.1432 18.3688 0.0752 3.3501 9.0306 0.5034 36.7100 1.1557 0.5756 0.8366 10.3017 0.0515 40.5415 2.9482 14.9187 0.7032 16.5557 41.3806 10.8037 1.3156 0.0267 26.4050 0.2321 3.0908 1.3315 0.4290 1.1401 19.6665 8.0871 0.6371 6.5065 6.3060 10.8394 17.5150 7.9609 1.4554 153.2716 228.8115 22.3272 20.2526 47.6428 20.0461 28.5722 1.0218 37.2845 21.1923 38.9487 63.1480 47.2726 36.5981 3.8137 15.1392 57.5107 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 1 1 1 0.01 -0.01 -0.06 0.01 -0.03 -0.10 0.00 -0.03 -0.12 -0.12 0.02 0.28 0.01 -0.03 -0.09 0.08 0.14 -0.04 -0.06 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