Gaussian 09 GINC-KIMIK2032 CBGUSER 000258924 EM64L-G09RevD.01 21-Feb-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 259.20196099999987 0 1 AuxInfo=1/0/N:14,15,18,16,17,12,13,8,9,10,11,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:33S1P4NNC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s5;s6;s8;s9s10;s7;s7;s10;s11;s12;s13;s16s17;s3;s4;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17322.inp" -scrdir="/scratch/" chk=000258924.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 000258924 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 32 31 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 2 3 4 7 5 19 6 20 6 8 9 12 13 10 21 11 22 11 14 15 16 23 17 24 25 26 27 28 29 30 18 31 18 32 33 1.929 1.782 1.7819 1.8302 1.4372 1.0344 1.4372 1.0344 1.4288 1.3932 1.3932 1.3966 1.3952 1.4049 1.0885 1.4049 1.0885 1.4122 1.495 1.495 1.3998 1.0943 1.4004 1.0962 1.0997 1.0996 1.0977 1.0997 1.0977 1.0996 1.3992 1.0883 1.3987 1.0886 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 1 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 12 5 5 10 6 6 11 8 8 11 9 9 10 7 7 16 7 7 17 10 10 10 25 25 26 11 11 11 28 28 29 12 12 18 13 13 18 16 16 17 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 3 4 7 4 7 7 5 19 19 6 20 20 6 8 8 5 9 9 12 13 13 10 21 21 11 22 22 11 14 14 10 15 15 16 23 23 17 24 24 25 26 27 26 27 27 28 29 30 29 30 30 18 31 31 18 32 32 17 33 33 115.4242 115.4289 116.1368 96.8967 105.3534 105.3507 105.7914 118.4756 114.8497 105.7952 118.4882 114.8601 115.5191 124.3242 120.0964 115.5158 124.3257 120.0981 118.9083 119.4785 121.6133 119.691 119.9922 120.3155 119.69 119.9934 120.3153 120.212 119.0791 120.7089 120.2119 119.0791 120.709 119.0255 121.7594 119.2151 118.9458 122.082 118.9722 111.2343 111.2798 112.7249 107.347 106.9613 107.0012 111.2344 112.7251 111.2795 106.9614 107.3467 107.0012 119.9965 119.9405 120.063 120.0917 119.8436 120.0647 120.3273 119.8285 119.8442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 1 1 4 4 7 7 1 1 3 3 7 7 1 1 3 3 4 4 2 2 19 19 2 2 20 20 3 3 8 8 3 3 6 6 4 4 5 5 2 2 13 13 2 2 12 12 5 5 21 21 6 6 22 22 8 8 14 14 8 8 8 11 11 11 9 9 9 10 10 10 7 7 23 23 7 7 24 24 12 12 31 31 13 13 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 19 5 19 5 19 6 20 6 20 6 20 12 13 12 13 12 13 6 8 6 8 5 9 5 9 4 9 4 9 10 21 10 21 11 22 11 22 16 23 16 23 17 24 17 24 11 14 11 14 10 15 10 15 9 15 9 15 25 26 27 25 26 27 28 29 30 28 29 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 -116.1912 14.3674 6.2474 136.806 114.2907 -115.1507 116.1853 -14.402 -6.2498 -136.8371 -114.2953 115.1173 179.9812 -0.0208 -50.9211 129.0768 50.8794 -129.1226 -4.5854 178.248 -137.1962 45.6372 4.5916 -178.243 137.2314 -45.6032 -0.0042 -177.2985 177.2913 -0.003 176.841 -2.7356 -0.2035 -179.7801 -176.8356 2.7401 0.2075 179.7832 179.9994 -0.0002 0.0015 -179.9981 -179.9991 0.0008 -0.0012 179.9987 0.2058 -179.8842 179.781 -0.309 -0.2057 179.8843 -179.78 0.3099 -0.0011 179.9075 -179.9096 -0.001 120.1486 -120.2069 0.0127 -59.9419 59.7026 179.9222 -120.152 -0.0157 120.2039 59.9384 -179.9253 -59.7056 -0.0008 179.9992 179.9988 -0.0012 0.0002 -180.0 -179.9997 0.0001 -0.0002 -179.9999 179.9998 0.0001 0.0004 -179.9999 -179.9993 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 198 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 33 33 33 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= 10731 NPrTT= 53071 LenC2= 9396 LenP2D= 29426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.48D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00387 0.00627 0.00828 0.00831 0.01022 0.01178 0.01489 0.01528 0.01598 0.01600 0.01705 0.01759 0.01979 0.02093 0.02096 0.02098 0.02101 0.02102 0.02104 0.02107 0.02113 0.02118 0.02140 0.02168 0.06405 0.07140 0.07157 0.07165 0.07171 0.08000 0.10072 0.11886 0.12882 0.15174 0.15881 0.15978 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16010 0.16073 0.16143 0.20018 0.21999 0.22009 0.23015 0.23454 0.23813 0.23872 0.23993 0.24291 0.24999 0.25000 0.25060 0.25141 0.26524 0.27080 0.32903 0.33074 0.33717 0.33722 0.33725 0.33823 0.33933 0.34050 0.34111 0.34322 0.34813 0.34979 0.34989 0.35009 0.35151 0.37590 0.37865 0.41120 0.41674 0.41677 0.42022 0.42115 0.42630 0.43145 0.44643 0.45749 0.45807 0.45979 0.46213 0.46377 0.50249 RFO step: Lambda=-8.57233870D-08. 1 2 3 0.00162463 0.00000131 0.00000000 0.00000302 0.00000292 0.00000292 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.94284 3.35139 3.35160 3.52542 2.67722 1.92510 2.67701 1.92500 2.69389 2.65713 2.65729 2.67548 2.66794 2.68459 2.07143 2.68453 2.07140 2.69730 2.87155 2.87137 2.66799 2.07018 2.67096 2.07245 2.09297 2.09274 2.08527 2.09286 2.08533 2.09277 2.67572 2.06997 2.67269 2.06985 2.07079 2.08841 2.08510 1.96102 1.53592 1.86960 1.87393 1.99086 2.11711 2.13237 1.99100 2.11703 2.13252 1.94610 2.23971 2.09736 1.94604 2.23964 2.09747 2.07945 2.09146 2.11227 2.09495 2.09931 2.08893 2.09498 2.09902 2.08919 2.09089 2.08761 2.10468 2.09065 2.08804 2.10449 2.08198 2.09733 2.10388 2.08299 2.07739 2.12281 1.95009 1.94964 1.94241 1.86060 1.87862 1.87830 1.95005 1.94277 1.94921 1.87891 1.86056 1.87815 2.09608 2.09135 2.09576 2.09604 2.09072 2.09642 2.09701 2.09213 2.09404 -2.00353 0.83408 0.14552 2.98313 2.02290 -1.42268 2.00719 -0.83118 -0.14473 -2.98309 -2.01782 1.42700 -3.12625 0.01394 -0.79875 2.34145 0.83019 -2.31280 -0.11314 3.02107 -2.94778 0.18644 0.11094 -3.02275 2.94629 -0.18740 0.00137 3.13580 -3.13352 0.00090 3.14035 0.00043 -0.00918 3.13408 3.14092 -0.00271 0.00783 -3.13580 3.13954 -0.00067 -0.00065 -3.14085 -3.13961 0.00102 0.00056 3.14119 0.00871 -3.13481 -3.13454 0.00512 -0.00823 3.13560 3.13538 -0.00397 -0.00002 3.13931 -3.13966 -0.00033 2.09562 -2.10494 -0.00502 -1.04792 1.03470 3.13463 -2.10590 -0.00467 2.09502 1.03795 3.13918 -1.04431 0.00020 -3.14089 3.14039 -0.00069 -0.00002 3.14115 -3.14063 0.00055 0.00033 -3.14092 3.14142 0.00017 -0.00042 3.14083 -3.14159 -0.00034 0.00007 0.00000 -0.00001 0.00001 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00022 0.00010 -0.00012 -0.00001 -0.00011 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00006 0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00022 0.00012 -0.00008 -0.00010 -0.00016 -0.00003 0.00003 -0.00030 0.00024 0.00002 -0.00036 0.00023 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00012 0.00011 -0.00001 -0.00004 -0.00005 0.00000 0.00006 0.00005 -0.00002 -0.00006 -0.00004 0.00006 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00024 -0.00019 -0.00009 -0.00004 -0.00016 -0.00011 0.00037 0.00056 0.00013 0.00032 0.00033 0.00052 0.00034 0.00034 0.00044 0.00044 0.00027 0.00027 0.00003 0.00011 0.00010 0.00018 -0.00012 -0.00015 -0.00045 -0.00048 0.00006 0.00008 -0.00001 0.00001 0.00008 0.00003 0.00017 0.00011 -0.00015 -0.00009 -0.00019 -0.00013 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00017 -0.00013 -0.00012 -0.00008 0.00018 0.00014 0.00012 0.00008 0.00000 0.00004 -0.00004 0.00000 -0.00001 -0.00004 -0.00004 0.00003 0.00000 -0.00001 -0.00008 -0.00005 -0.00005 -0.00012 -0.00009 -0.00009 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00012 -0.00004 -0.00003 0.00006 -0.00010 -0.00003 -0.00008 -0.00002 0.00003 0.00002 0.00002 -0.00003 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00050 -0.00020 0.00004 -0.00004 -0.00044 0.00009 0.00007 0.00017 0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00006 -0.00003 -0.00001 0.00003 -0.00003 -0.00006 0.00005 0.00001 0.00003 -0.00007 0.00004 0.00003 -0.00007 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00001 -0.00001 0.00002 0.00003 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-0.00004 0.00002 0.00002 0.00005 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00072 -0.00009 -0.00004 -0.00014 -0.00060 0.00006 0.00010 -0.00012 0.00027 0.00007 -0.00037 0.00022 -0.00001 0.00004 -0.00003 0.00002 0.00002 -0.00004 -0.00009 0.00008 0.00001 0.00005 -0.00010 0.00005 0.00006 -0.00010 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00007 0.00006 0.00000 -0.00005 -0.00003 0.00003 0.00003 0.00003 0.00000 -0.00004 -0.00006 0.00004 0.00004 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00028 0.00063 -0.00024 0.00068 -0.00026 0.00066 0.00101 0.00122 0.00027 0.00048 0.00094 0.00116 0.00176 0.00193 0.00219 0.00236 0.00185 0.00203 0.00015 -0.00005 -0.00069 -0.00090 -0.00022 -0.00008 -0.00055 -0.00041 0.00004 -0.00009 0.00022 0.00009 -0.00013 0.00013 -0.00035 -0.00009 0.00006 -0.00024 0.00021 -0.00008 0.00017 0.00022 0.00000 0.00004 -0.00019 -0.00030 -0.00002 -0.00013 0.00030 0.00030 0.00004 0.00004 -0.00026 -0.00022 0.00004 0.00008 0.00000 -0.00004 0.00000 -0.00004 -0.00003 -0.00002 -0.00005 -0.00003 -0.00002 -0.00005 -0.00051 -0.00048 -0.00052 -0.00047 -0.00044 -0.00048 0.00002 0.00001 -0.00002 -0.00004 0.00002 -0.00001 0.00013 0.00011 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00003 -0.00001 3.94296 3.35157 3.35179 3.52559 2.67701 1.92505 2.67681 1.92497 2.69391 2.65718 2.65734 2.67549 2.66796 2.68455 2.07145 2.68449 2.07142 2.69732 2.87159 2.87142 2.66801 2.07016 2.67097 2.07245 2.09296 2.09274 2.08527 2.09284 2.08533 2.09278 2.67574 2.06997 2.67270 2.06986 2.07079 2.08913 2.08501 1.96098 1.53578 1.86900 1.87399 1.99096 2.11699 2.13264 1.99107 2.11665 2.13274 1.94609 2.23974 2.09733 1.94606 2.23966 2.09743 2.07936 2.09154 2.11228 2.09500 2.09921 2.08898 2.09503 2.09892 2.08922 2.09087 2.08761 2.10470 2.09064 2.08804 2.10450 2.08195 2.09733 2.10390 2.08300 2.07732 2.12287 1.95009 1.94958 1.94237 1.86063 1.87865 1.87833 1.95005 1.94273 1.94915 1.87895 1.86060 1.87817 2.09609 2.09135 2.09574 2.09603 2.09074 2.09642 2.09702 2.09214 2.09403 -2.00381 0.83472 0.14528 2.98381 2.02264 -1.42202 2.00820 -0.82995 -0.14446 -2.98261 -2.01688 1.42815 -3.12450 0.01587 -0.79656 2.34381 0.83204 -2.31077 -0.11299 3.02102 -2.94847 0.18554 0.11072 -3.02283 2.94574 -0.18781 0.00141 3.13571 -3.13330 0.00099 3.14022 0.00056 -0.00953 3.13399 3.14098 -0.00294 0.00804 -3.13588 3.13971 -0.00045 -0.00065 -3.14081 -3.13980 0.00072 0.00054 3.14106 0.00901 -3.13451 -3.13450 0.00516 -0.00849 3.13538 3.13542 -0.00389 -0.00001 3.13927 -3.13966 -0.00037 2.09560 -2.10497 -0.00507 -1.04795 1.03468 3.13458 -2.10641 -0.00515 2.09450 1.03748 3.13874 -1.04479 0.00022 -3.14089 3.14037 -0.00073 -0.00001 3.14114 -3.14050 0.00065 0.00031 -3.14090 3.14141 0.00020 -0.00042 3.14080 -3.14157 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000012 0.008478 0.001625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.150210e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 2 3 4 7 5 19 6 20 6 8 9 12 13 10 21 11 22 11 14 15 16 23 17 24 25 26 27 28 29 30 18 31 18 32 33 2.0865 1.7735 1.7736 1.8656 1.4167 1.0187 1.4166 1.0187 1.4255 1.4061 1.4062 1.4158 1.4118 1.4206 1.0962 1.4206 1.0961 1.4273 1.5196 1.5195 1.4118 1.0955 1.4134 1.0967 1.1075 1.1074 1.1035 1.1075 1.1035 1.1074 1.4159 1.0954 1.4143 1.0953 1.0958 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 1 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 12 5 5 10 6 6 11 8 8 11 9 9 10 7 7 16 7 7 17 10 10 10 25 25 26 11 11 11 28 28 29 12 12 18 13 13 18 16 16 17 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 3 4 7 4 7 7 5 19 19 6 20 20 6 8 8 5 9 9 12 13 13 10 21 21 11 22 22 11 14 14 10 15 15 16 23 23 17 24 24 25 26 27 26 27 27 28 29 30 29 30 30 18 31 31 18 32 32 17 33 33 119.657 119.4674 112.358 88.0017 107.1202 107.3685 114.0679 121.3015 122.1756 114.0757 121.2967 122.1844 111.5031 128.3257 120.1699 111.4999 128.3221 120.1765 119.1435 119.8321 121.0244 120.0316 120.2815 119.6868 120.0335 120.2649 119.7015 119.7993 119.6112 120.5894 119.7857 119.636 120.5782 119.2884 120.1683 120.5433 119.3466 119.0255 121.6279 111.7319 111.706 111.2917 106.6042 107.637 107.6187 111.7297 111.3126 111.6815 107.6534 106.6023 107.6102 120.0966 119.8254 120.078 120.0941 119.7897 120.1162 120.15 119.8704 119.9796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 1 1 4 4 7 7 1 1 3 3 7 7 1 1 3 3 4 4 2 2 19 19 2 2 20 20 3 3 8 8 3 3 6 6 4 4 5 5 2 2 13 13 2 2 12 12 5 5 21 21 6 6 22 22 8 8 14 14 8 8 8 11 11 11 9 9 9 10 10 10 7 7 23 23 7 7 24 24 12 12 31 31 13 13 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 19 5 19 5 19 6 20 6 20 6 20 12 13 12 13 12 13 6 8 6 8 5 9 5 9 4 9 4 9 10 21 10 21 11 22 11 22 16 23 16 23 17 24 17 24 11 14 11 14 10 15 10 15 9 15 9 15 25 26 27 25 26 27 28 29 30 28 29 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 -114.7936 47.7895 8.3379 170.921 115.9036 -81.5133 115.0034 -47.6229 -8.2923 -170.9187 -115.6128 81.7609 -179.1212 0.7989 -45.7652 134.1549 47.5664 -132.5135 -6.4827 173.0946 -168.8953 10.6819 6.3564 -173.1909 168.81 -10.7373 0.0787 179.6679 -179.5377 0.0515 179.929 0.0245 -0.5259 179.5696 179.9613 -0.155 0.4485 -179.6678 179.8821 -0.0383 -0.037 -179.9574 -179.8865 0.0583 0.032 179.9769 0.499 -179.6116 -179.5959 0.2935 -0.4717 179.6568 179.644 -0.2274 -0.0009 179.8693 -179.8892 -0.019 120.0704 -120.6043 -0.2875 -60.0411 59.2841 179.601 -120.6593 -0.2676 120.036 59.4703 179.862 -59.8344 0.0112 -179.9599 179.9313 -0.0398 -0.0013 179.9747 -179.9447 0.0313 0.019 -179.9615 179.99 0.0095 -0.024 179.9564 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.20196099999987 AuxInfo=1/0/N:14,15,18,16,17,12,13,8,9,10,11,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:33S1P4NNC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s5;s6;s8;s9s10;s7;s7;s10;s11;s12;s13;s16s17;s3;s4;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.928968 0.000000 3.138105 1.781959 0.000000 3.138160 1.781925 2.667061 0.000000 4.010218 2.575828 1.437220 2.424067 0.000000 4.010237 2.575839 2.424138 1.437188 1.428808 0.000000 3.190731 1.830168 2.872609 2.872532 3.754802 3.754808 0.000000 5.267402 3.942112 2.502980 3.715116 1.393239 2.445215 5.004000 0.000000 5.267403 3.942120 3.715193 2.502969 2.445237 1.393239 5.004022 2.826142 0.000000 6.280871 4.944927 3.768113 4.238487 2.419518 2.805667 5.999066 1.404939 2.442328 0.000000 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1.17439 0.81412 0.75740 0.50672 0.94303 0.92105 0.75622 0.14073 -0.04123 0.24110 1.17441 0.81413 0.75905 0.51600 0.93582 0.93232 0.74513 0.07455 0.04258 0.23567 0.48264 0.19640 0.48264 0.19639 0.51866 0.23228 0.51866 0.23228 0.51460 0.22131 0.50908 0.21102 0.51148 0.26336 0.51144 0.26299 0.51495 0.25079 0.51148 0.26336 0.51495 0.25079 0.51144 0.26299 0.51852 0.24340 0.51841 0.24394 0.51815 0.24587 1.1268 2.8300 0.0436 3.0464 -104.1016 -128.2041 -115.0982 -4.9663 -0.5047 0.0297 11.6997 -12.4028 0.7031 -4.9663 -0.5047 0.0297 -4.4340 150.8334 -32.3981 12.9481 61.6148 -3.2164 40.9064 13.4763 -7.2804 -3.2604 -5727.6385 -1773.3387 -671.6708 -268.6351 74.1620 -355.2131 8.7865 125.0570 -4.5201 -1306.2140 -1224.8958 -399.7227 7.4699 31.2427 -74.9739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.20196099999987 AuxInfo=1/0/N:14,15,18,16,17,12,13,8,9,10,11,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:33S1P4NNC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s5;s6;s8;s9s10;s7;s7;s10;s11;s12;s13;s16s17;s3;s4;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.086462 0.000000 3.340722 1.773480 0.000000 3.337622 1.773588 2.464039 0.000000 4.286831 2.683591 1.416726 2.349304 0.000000 4.285889 2.683713 2.349442 1.416613 1.425546 0.000000 3.285576 1.865574 2.928060 2.932817 3.908915 3.910600 0.000000 5.525055 4.056751 2.540643 3.667316 1.406092 2.454386 5.195568 0.000000 5.524019 4.057023 3.667587 2.540581 2.454542 1.406178 5.197849 2.839036 0.000000 6.547269 5.082635 3.802056 4.239209 2.448407 2.833536 6.232208 1.420623 2.463723 0.000000 6.546914 5.082840 4.239563 3.801982 2.833781 2.448477 6.233256 2.463921 1.420590 1.427350 0.000000 4.608494 2.838569 3.308540 3.329258 3.988022 3.997296 1.415803 5.096672 5.110606 6.015758 6.021787 0.000000 3.434743 2.845002 4.100306 4.093976 5.217210 5.214051 1.411811 6.510278 6.505053 7.595042 7.592879 2.461327 0.000000 7.910755 6.511709 5.080964 5.756938 3.835378 4.353070 7.617571 2.541754 3.860487 1.519557 2.560049 7.320259 8.976958 0.000000 7.910050 6.512030 5.757222 5.081106 4.353225 3.835578 7.619446 3.860445 2.541965 2.559824 1.519463 7.330739 8.973228 2.973597 0.000000 5.719241 4.156234 4.650033 4.668395 5.346095 5.354592 2.439987 6.364145 6.377738 7.251316 7.257401 1.411842 2.834217 8.482201 8.493241 0.000000 4.828473 4.161868 5.242248 5.240518 6.314387 6.313119 2.438620 7.541260 7.538814 8.603607 8.602615 2.834282 1.413412 9.943642 9.941986 2.452927 0.000000 5.809482 4.680063 5.466556 5.475182 6.368243 6.371895 2.814511 7.479080 7.484756 8.454726 8.457334 2.450116 2.450054 9.724900 9.729809 1.415932 1.414328 0.000000 3.612151 2.461768 1.018717 3.459502 2.140560 3.302446 3.407619 2.847187 4.549963 4.240308 4.930885 3.823341 4.394531 5.322096 6.443509 5.038280 5.484053 5.753787 0.000000 3.606834 2.461777 3.459427 1.018667 3.302223 2.140504 3.414871 4.549539 2.847248 4.930431 4.240223 3.855526 4.383770 6.443173 5.322368 5.068709 5.480972 5.768461 4.435871 0.000000 5.902536 4.558892 2.842166 4.524823 2.175555 3.450379 5.597964 1.096153 3.935173 2.182240 3.456014 5.503404 6.838672 2.739281 4.739734 6.694844 7.826974 7.764955 2.750680 5.466497 0.000000 5.900696 4.558984 4.524864 2.841823 3.450382 2.175443 5.601143 3.935162 1.096139 3.455957 2.182358 5.525553 6.829304 4.740048 2.739969 6.716963 7.822154 7.773904 5.466801 2.750638 5.031288 0.000000 4.965774 2.954720 2.968054 3.001881 3.300687 3.317513 2.182540 4.276282 4.301514 5.081206 5.091993 1.095490 3.451089 6.350673 6.368819 2.182977 3.929745 3.446352 3.590655 3.640908 4.750285 4.789768 0.000000 2.804310 2.946703 4.362126 4.346728 5.540765 5.533676 2.167588 6.859531 6.848107 7.970967 7.966115 3.444832 1.096693 9.366658 9.358092 3.930615 2.196860 3.454313 4.587305 4.560773 7.173559 7.153743 4.342014 0.000000 8.702397 7.144058 5.757506 6.271267 4.492366 4.873961 8.067994 3.283686 4.230748 2.186782 2.891363 7.590388 9.460139 1.107550 2.946255 8.647630 10.323390 9.961877 6.054132 6.912240 3.513851 4.996038 6.554172 9.949137 0.000000 8.312392 7.102808 5.763892 6.272274 4.497490 4.875451 8.372776 3.286428 4.225909 2.186369 2.885916 8.188011 9.710081 1.107433 2.935441 9.405035 10.753047 10.617344 6.013352 6.868555 3.516260 4.987552 7.245608 10.014551 1.775968 0.000000 8.020301 6.677936 5.077298 6.202541 4.034102 4.859811 7.737987 2.630353 4.641632 2.178180 3.478206 7.459709 9.053515 1.103479 4.066476 8.587454 9.999710 9.792793 5.105680 6.994181 2.361204 5.612237 6.538702 9.431917 1.784636 1.784333 0.000000 8.703376 7.146668 6.271486 5.761759 4.874014 4.495137 8.073225 4.228081 3.287211 2.887263 2.186628 7.603338 9.461022 2.938160 1.107492 8.661805 10.326560 9.970948 6.911091 6.059890 4.991876 3.519826 6.573351 9.945719 2.498667 3.053636 4.004314 0.000000 8.021988 6.679294 6.203451 5.078151 4.860540 4.034943 7.739924 4.642032 2.631143 3.478269 2.178382 7.474495 9.046186 4.066588 1.103510 8.602370 9.994864 9.797890 6.995409 5.107073 5.612389 2.362577 6.565624 9.417362 4.010024 4.000629 5.151676 1.784801 0.000000 8.307360 7.099975 6.271922 5.759559 4.875025 4.494664 8.372020 4.227694 3.283027 2.888897 2.185993 8.194871 9.704543 2.942731 1.107449 9.412803 10.749632 10.619907 6.869289 6.007541 4.990102 3.511599 7.258601 10.004490 3.072338 2.492553 4.005473 1.775913 1.784274 0.000000 6.716129 5.013757 5.272621 5.297128 5.781908 5.793986 3.434134 6.640969 6.661151 7.412243 7.421419 2.175199 3.929596 8.540800 8.557633 1.095381 3.445258 2.181597 5.661156 5.702172 6.956662 6.989958 2.513364 5.025981 8.569244 9.515304 8.654559 8.588799 8.678238 9.528222 0.000000 5.332119 5.021173 6.179108 6.172839 7.310560 7.307117 3.431841 8.551047 8.544898 9.641240 9.638583 3.929598 2.176173 10.985862 10.981128 3.445712 1.095316 2.180508 6.352839 6.341746 8.805777 8.794569 5.025060 2.532746 11.393034 11.777805 11.020099 11.393717 11.010206 11.771674 4.350549 0.000000 6.853789 5.775872 6.516287 6.525789 7.394372 7.398538 3.910323 8.454869 8.461547 9.405894 9.408992 3.441452 3.442400 10.633907 10.639828 2.179721 2.179452 1.095813 6.764277 6.780683 8.709004 8.719722 4.350840 4.363021 10.807879 11.558596 10.686423 10.818147 10.692723 11.562240 2.510673 2.511478 0.000000 0.6610602 0.1868042 0.1657770 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= 216 216 216 216 217 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 53071 LenC2= 9288 LenP2D= 29040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.52D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 215 215 216 217 217 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1389.85750560000 -1389.95375067053 -0.096245070533 -1390.18509863997 -0.231347969431 -1390.15821820098 0.026880438989 -1390.24886467211 -0.090646471131 -1390.25248453275 -0.003619860644 -1390.25279599591 -0.000311463154 -1390.25284748529 -0.000051489384 -1390.25285312081 -0.000005635523 -1390.25290492184 -0.000051801024 -1390.25290504502 -0.000000123186 -1390.25290515866 -0.000000113637 -1390.25290537390 -0.000000215244 -1390.25290540640 -0.000000032492 -1390.25290540728 -0.000000000880 -1390.25290540734 -0.000000000069 -1390.25290540735 -0.000000000005 -1390.25290541 17 1.385667437430e+03 -6.274987319776e+03 1.996412033771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.43301221e-01 1.11340592e+00 1.71525519e-02 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 16 15 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021700122 -0.073656180 -0.001409846 -0.005989442 0.039819648 0.001518293 0.016281382 0.000438474 0.012012231 0.015380239 0.001141150 -0.013262900 -0.004218316 0.004042825 0.001319119 -0.004279408 0.004022467 -0.000767288 0.007865171 -0.008617143 -0.000594180 0.000077722 -0.000501725 0.000073003 0.000131381 -0.000498792 -0.000122504 0.000012788 -0.001152047 -0.005956419 0.000564552 -0.001539168 0.005908814 0.006896962 0.010967129 0.000081693 -0.009876349 -0.008838347 0.000118085 0.007623876 0.003713227 -0.004568541 0.007972749 0.003419887 0.004138467 0.003787134 0.007794247 0.000094844 -0.007885751 -0.002743822 0.000221865 -0.009608541 0.007160910 0.000606141 -0.007403342 0.002728411 0.005618920 -0.007840458 0.003114041 -0.004789727 -0.000168765 0.000767431 -0.004632614 0.000189092 0.000499699 0.004670839 0.001201755 -0.002080353 -0.000116741 0.005068051 -0.000753381 -0.000228560 0.003137632 0.004454901 0.001230403 0.005412837 -0.001083142 0.001052206 -0.002386932 -0.000849035 -0.003177967 0.003056380 0.004520310 -0.001229441 -0.002117298 -0.001057369 0.003317332 0.005267236 -0.001006442 -0.001562927 0.000919777 0.004671387 0.000107466 -0.004345285 -0.001510762 0.000129526 -0.003026705 0.002611566 0.000200409 0.073656180 0.010013941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1390.27980265557 -1390.27982799744 -0.000025341863 -1390.27982002612 0.000007971320 -1390.27982907422 -0.000009048109 -1390.27982933722 -0.000000262995 -1390.27982934422 -0.000000006997 -1390.27982934554 -0.000000001324 -1390.27982934555 -0.000000000006 -1390.27982934561 -0.000000000060 -1390.27982934558 0.000000000025 -1390.27982935 10 1.384711674686e+03 -6.214519800106e+03 1.966720265825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.00009 0.00158 -0.00031 -0.01665 0.00020 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74112 1.22725 0.97857 1.00946 1.07324 0.91311 1.80493 1.78615 1.80242 0.21083 0.21374 0.21173 0.76876 0.53052 0.72907 0.91006 0.41330 0.88852 0.74225 1.22729 0.95492 1.02585 0.98424 0.59515 1.83027 1.83283 1.82662 0.16522 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0.91620 0.91202 0.19480 0.22477 0.22751 1.17420 0.81430 0.72257 0.73602 0.89604 0.91751 0.91506 0.18853 0.22635 0.23213 1.17442 0.81414 0.75616 0.52317 0.90905 0.94083 0.75334 -0.05190 0.15841 0.24587 1.17442 0.81414 0.75722 0.51949 0.93723 0.91377 0.75256 0.13433 -0.03331 0.24418 1.17445 0.81416 0.75922 0.52934 0.93042 0.92458 0.73886 0.07838 0.03487 0.23909 0.48682 0.18757 0.48684 0.18762 0.51562 0.25150 0.51561 0.25149 0.51314 0.21474 0.50642 0.21003 0.50864 0.26854 0.50854 0.26684 0.51276 0.25857 0.50868 0.26871 0.51274 0.25858 0.50851 0.26664 0.51498 0.24944 0.51473 0.24989 0.51509 0.25060 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S P N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.212775 0.576222 -0.801985 -0.800287 0.375215 0.374860 0.094218 -0.592815 -0.592420 0.385962 0.386115 -0.285693 -0.330414 -0.822740 -0.822701 -0.223482 -0.214013 -0.223371 0.325612 0.325541 0.232876 0.232898 0.272122 0.283543 0.222813 0.224615 0.228667 0.222606 0.228680 0.224849 0.235583 0.235383 0.234314 0.00000 -2.36037392e-02 1.61243174e+00 5.37404580e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0600 4.0984 0.1366 4.1011 -104.3024 -133.6319 -112.2857 -5.3798 -0.5514 -0.3280 12.4376 -16.8919 4.4543 -5.3798 -0.5514 -0.3280 -7.3780 166.1713 -30.3701 12.1560 65.9499 -2.4882 37.8364 20.4876 -7.4865 -2.7707 -6161.3153 -1826.6057 -640.3399 -313.5734 73.8018 -395.2966 12.3626 135.5728 -4.0565 -1398.9677 -1322.6504 -423.5372 7.9699 32.8907 -82.7563 0 -1390.2798293 3.756E-9 1.747E-5 9.2470535,-12.5587168,3.3116633,-3.999767,-0.4099623,-0.2438568 C01 [X(C14H15N2P1S1)] -0.0236037 1.6124317 0.0537405 @ -0.000029410 -0.000068673 0.000026656 0.000037194 -0.000006190 -0.000016993 0.000022270 0.000047059 0.000030747 0.000030016 0.000015704 -0.000002690 -0.000059496 0.000002743 -0.000024266 -0.000052523 -0.000005247 0.000017939 -0.000003937 0.000032258 -0.000034856 0.000037539 -0.000004441 0.000014487 0.000036719 -0.000006173 -0.000020489 -0.000008610 0.000003805 -0.000012431 -0.000006790 -0.000002493 0.000007728 0.000018064 -0.000012660 -0.000007900 0.000014000 -0.000004521 0.000024060 -0.000001862 0.000008037 0.000001875 0.000001325 0.000007691 -0.000007165 -0.000002232 0.000006593 0.000005477 -0.000006709 0.000000566 0.000006635 -0.000001104 0.000001064 0.000006629 0.000000700 0.000021195 0.000016281 0.000009095 -0.000019447 -0.000022016 -0.000009871 -0.000003871 -0.000006887 -0.000006144 -0.000006136 0.000002632 -0.000004275 -0.000000519 -0.000000789 -0.000004872 0.000003610 -0.000004479 -0.000003320 -0.000000342 -0.000004971 -0.000002565 -0.000000726 -0.000005581 -0.000000950 0.000003424 -0.000005057 0.000001105 -0.000005547 -0.000002017 0.000002923 -0.000000524 -0.000001381 -0.000000498 -0.000006995 -0.000001373 -0.000000451 -0.000000526 0.000007108 -0.000003569 0.000002071 0.000005850 -0.000001763 -0.000000787 0.000007240 259.20196099999987 AuxInfo=1/0/N:14,15,18,16,17,12,13,8,9,10,11,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:33S1P4NNC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s5;s6;s8;s9s10;s7;s7;s10;s11;s12;s13;s16s17;s3;s4;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000258924 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15N2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.20196099999987 0 1 AuxInfo=1/0/N:14,15,18,16,17,12,13,8,9,10,11,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:33S1P4NNC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s5;s6;s8;s9s10;s7;s7;s10;s11;s12;s13;s16s17;s3;s4;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17942.inp" -scrdir="/scratch/" chk=000258924-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 000258924 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 32 31 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000200 0.000051 0.045718 0.015977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.101230e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.8079895708 226 516 226 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.20196099999987 AuxInfo=1/0/N:14,15,18,16,17,12,13,8,9,10,11,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:33S1P4NNC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s5;s6;s8;s9s10;s7;s7;s10;s11;s12;s13;s16s17;s3;s4;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.086463 0.000000 3.340723 1.773480 0.000000 3.337623 1.773588 2.464039 0.000000 4.286831 2.683591 1.416726 2.349304 0.000000 4.285889 2.683713 2.349442 1.416614 1.425546 0.000000 3.285577 1.865574 2.928059 2.932817 3.908915 3.910600 0.000000 5.525055 4.056751 2.540643 3.667316 1.406092 2.454386 5.195568 0.000000 5.524020 4.057023 3.667587 2.540581 2.454542 1.406178 5.197849 2.839036 0.000000 6.547269 5.082634 3.802057 4.239209 2.448407 2.833536 6.232208 1.420622 2.463724 0.000000 6.546915 5.082840 4.239564 3.801982 2.833782 2.448477 6.233257 2.463921 1.420591 1.427350 0.000000 4.608494 2.838569 3.308540 3.329259 3.988023 3.997297 1.415803 5.096672 5.110606 6.015758 6.021788 0.000000 3.434744 2.845002 4.100306 4.093976 5.217210 5.214052 1.411811 6.510278 6.505053 7.595042 7.592880 2.461327 0.000000 7.910755 6.511708 5.080965 5.756938 3.835379 4.353070 7.617571 2.541754 3.860487 1.519557 2.560049 7.320259 8.976958 0.000000 7.910050 6.512029 5.757223 5.081106 4.353225 3.835578 7.619446 3.860445 2.541965 2.559824 1.519463 7.330740 8.973229 2.973597 0.000000 5.719242 4.156233 4.650032 4.668394 5.346095 5.354592 2.439986 6.364144 6.377738 7.251316 7.257401 1.411841 2.834217 8.482201 8.493241 0.000000 4.828473 4.161869 5.242248 5.240518 6.314388 6.313120 2.438621 7.541260 7.538814 8.603608 8.602616 2.834282 1.413412 9.943642 9.941987 2.452928 0.000000 5.809483 4.680063 5.466556 5.475182 6.368243 6.371895 2.814510 7.479080 7.484755 8.454726 8.457334 2.450115 2.450055 9.724900 9.729809 1.415932 1.414328 0.000000 3.612151 2.461767 1.018717 3.459502 2.140560 3.302447 3.407619 2.847188 4.549964 4.240309 4.930886 3.823341 4.394531 5.322096 6.443509 5.038279 5.484053 5.753786 0.000000 3.606834 2.461777 3.459427 1.018667 3.302223 2.140503 3.414871 4.549539 2.847248 4.930431 4.240224 3.855526 4.383771 6.443173 5.322368 5.068708 5.480972 5.768460 4.435871 0.000000 5.902536 4.558892 2.842166 4.524824 2.175555 3.450380 5.597964 1.096154 3.935174 2.182240 3.456015 5.503405 6.838673 2.739281 4.739734 6.694844 7.826974 7.764955 2.750680 5.466497 0.000000 5.900695 4.558983 4.524864 2.841822 3.450382 2.175443 5.601143 3.935162 1.096139 3.455958 2.182359 5.525553 6.829304 4.740049 2.739970 6.716962 7.822154 7.773903 5.466801 2.750637 5.031289 0.000000 4.965774 2.954719 2.968053 3.001881 3.300688 3.317513 2.182539 4.276282 4.301514 5.081207 5.091993 1.095490 3.451089 6.350673 6.368820 2.182976 3.929745 3.446351 3.590655 3.640907 4.750285 4.789768 0.000000 2.804311 2.946703 4.362126 4.346728 5.540765 5.533677 2.167588 6.859531 6.848108 7.970967 7.966115 3.444832 1.096693 9.366659 9.358092 3.930615 2.196859 3.454313 4.587305 4.560773 7.173560 7.153743 4.342014 0.000000 8.702397 7.144058 5.757506 6.271268 4.492366 4.873962 8.067994 3.283686 4.230748 2.186782 2.891363 7.590389 9.460139 1.107549 2.946255 8.647630 10.323391 9.961877 6.054132 6.912240 3.513851 4.996038 6.554172 9.949138 0.000000 8.312392 7.102807 5.763892 6.272274 4.497490 4.875451 8.372776 3.286428 4.225910 2.186369 2.885916 8.188012 9.710081 1.107432 2.935441 9.405034 10.753047 10.617344 6.013352 6.868555 3.516260 4.987553 7.245609 10.014552 1.775967 0.000000 8.020301 6.677936 5.077299 6.202542 4.034102 4.859811 7.737987 2.630353 4.641632 2.178180 3.478206 7.459710 9.053515 1.103479 4.066476 8.587453 9.999710 9.792793 5.105680 6.994181 2.361204 5.612237 6.538703 9.431917 1.784636 1.784332 0.000000 8.703376 7.146668 6.271486 5.761760 4.874014 4.495138 8.073225 4.228080 3.287211 2.887263 2.186627 7.603339 9.461022 2.938160 1.107493 8.661805 10.326560 9.970948 6.911092 6.059890 4.991876 3.519828 6.573351 9.945719 2.498666 3.053636 4.004314 0.000000 8.021988 6.679294 6.203451 5.078151 4.860540 4.034943 7.739924 4.642031 2.631143 3.478269 2.178381 7.474495 9.046187 4.066588 1.103510 8.602370 9.994864 9.797889 6.995409 5.107073 5.612389 2.362577 6.565624 9.417362 4.010024 4.000629 5.151676 1.784801 0.000000 8.307360 7.099975 6.271922 5.759559 4.875025 4.494664 8.372020 4.227694 3.283027 2.888897 2.185993 8.194871 9.704543 2.942731 1.107448 9.412803 10.749632 10.619907 6.869290 6.007541 4.990102 3.511599 7.258602 10.004491 3.072338 2.492553 4.005474 1.775913 1.784274 0.000000 6.716130 5.013757 5.272620 5.297128 5.781908 5.793986 3.434134 6.640969 6.661150 7.412243 7.421419 2.175198 3.929596 8.540800 8.557634 1.095381 3.445259 2.181596 5.661156 5.702171 6.956662 6.989958 2.513364 5.025981 8.569244 9.515303 8.654559 8.588799 8.678238 9.528222 0.000000 5.332120 5.021173 6.179108 6.172839 7.310560 7.307118 3.431841 8.551047 8.544898 9.641240 9.638583 3.929598 2.176173 10.985862 10.981128 3.445713 1.095316 2.180509 6.352839 6.341746 8.805777 8.794569 5.025060 2.532745 11.393035 11.777805 11.020099 11.393718 11.010206 11.771674 4.350549 0.000000 6.853789 5.775872 6.516286 6.525789 7.394372 7.398538 3.910323 8.454869 8.461547 9.405894 9.408992 3.441452 3.442400 10.633906 10.639828 2.179721 2.179452 1.095813 6.764277 6.780683 8.709004 8.719721 4.350839 4.363021 10.807879 11.558596 10.686423 10.818147 10.692722 11.562240 2.510673 2.511478 0.000000 C14H15N2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.20196099999987 AuxInfo=1/0/N:14,15,18,16,17,12,13,8,9,10,11,7,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.1/rA:33S1P4NNC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s5;s6;s8;s9s10;s7;s7;s10;s11;s12;s13;s16s17;s3;s4;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6610601 0.1868042 0.1657770 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= 10731 NPrTT= 53071 LenC2= 9288 LenP2D= 29040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.52D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 217 217 217 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1389.88528501873 -1389.94939287098 -0.064107852249 -1390.17644158967 -0.227048718688 -1388.96874863028 1.207692959390 -1390.12761527624 -1.158866645959 -1390.27431765864 -0.146702382408 -1390.27950706224 -0.005189403593 -1390.27974080706 -0.000233744824 -1390.27978232835 -0.000041521290 -1390.27978553374 -0.000003205391 -1390.27987795639 -0.000092422644 -1390.27987826270 -0.000000306314 -1390.27987810554 0.000000157163 -1390.27987838308 -0.000000277541 -1390.27987840628 -0.000000023200 -1390.27987840713 -0.000000000856 -1390.27987840725 -0.000000000119 -1390.27987840727 -0.000000000017 -1390.27987841 18 1.384711480117e+03 -6.214519411634e+03 1.966720063539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858050. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 5.85D+02 1.08D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.10D+02 2.14D+00. 99 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 7.00D-01 1.38D-01. 99 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 8.17D-04 4.77D-03. 80 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 2.73D-07 5.23D-05. 11 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.12D-11 3.91D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 3.29D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 490 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.914 22.311 194.225 0.106 0.229 140.109 510.825 86.587 416.199 0.238 0.690 276.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2315.600S 2018-02-21T17:01:55.000+01:00 -88.03910 -76.47090 -14.02699 -14.02689 -9.94604 -9.94577 -9.93570 -9.92636 -9.92458 -9.92312 -9.92289 -9.92184 -9.90455 -9.90429 -9.89985 -9.89982 -9.88825 -9.88823 -7.63979 -6.44223 -5.66566 -5.65378 -5.65153 -4.65907 -4.65881 -4.65650 -0.89497 -0.81250 -0.79455 -0.77032 -0.71621 -0.69158 -0.68728 -0.68439 -0.64938 -0.62553 -0.60582 -0.58019 -0.55994 -0.55798 -0.52944 -0.52660 -0.48822 -0.47618 -0.44966 -0.43174 -0.41871 -0.41729 -0.41429 -0.39741 -0.38962 -0.38735 -0.38215 -0.37472 -0.36285 -0.34864 -0.34302 -0.34250 -0.33751 -0.33208 -0.31835 -0.31012 -0.30891 -0.29947 -0.28378 -0.25277 -0.24911 -0.24225 -0.20613 -0.19357 -0.19312 -0.16321 -0.07700 -0.05289 -0.03673 -0.02049 -0.01328 -0.00047 0.02807 0.05729 0.08147 0.08418 0.09065 0.09266 0.10153 0.11363 0.11555 0.11843 0.12211 0.13328 0.13405 0.13629 0.14910 0.14993 0.15413 0.16768 0.16957 0.18070 0.18634 0.20150 0.20389 0.21398 0.22526 0.23132 0.23814 0.24206 0.24433 0.25736 0.26317 0.28706 0.28988 0.29272 0.29529 0.30670 0.31784 0.32324 0.32733 0.33879 0.34011 0.35125 0.35241 0.36363 0.36586 0.37815 0.38274 0.38399 0.38895 0.39238 0.39371 0.40008 0.40133 0.40463 0.40994 0.41649 0.42300 0.42900 0.43510 0.44633 0.46073 0.46597 0.47565 0.48366 0.48862 0.50109 0.50774 0.53667 0.54089 0.55157 0.56626 0.59360 0.59471 0.60308 0.61145 0.61465 0.63092 0.63647 0.64583 0.65033 0.66103 0.67292 0.70104 0.72475 0.72745 0.75338 0.75785 0.80232 0.81121 0.83006 0.86860 0.87532 0.88123 0.89810 0.92485 0.93995 0.95629 0.96961 0.97180 1.00810 1.01238 1.02277 1.03106 1.03424 1.06371 1.09497 1.10012 1.11192 1.12889 1.15056 1.15744 1.18393 1.19886 1.21310 1.26029 1.30857 1.34257 1.37105 1.39750 1.45291 1.45527 1.46935 4.68226 4.68820 4.79962 5.14282 5.17503 5.24811 6.39044 7.31741 22.29341 22.30576 22.53642 22.54159 22.54312 22.60781 22.62717 22.63197 22.65288 22.66131 22.69186 22.71789 22.75984 22.80726 31.51125 31.53116 166.78339 191.50970 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S P N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.212676 0.576039 -0.801961 -0.800199 0.375201 0.374785 0.094197 -0.592794 -0.592450 0.386047 0.386057 -0.285726 -0.330263 -0.822760 -0.822704 -0.223472 -0.214041 -0.223411 0.325627 0.325546 0.232887 0.232904 0.272151 0.283517 0.222809 0.224607 0.228670 0.222599 0.228677 0.224847 0.235573 0.235392 0.234328 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 P N N C C C C C C C C C C C C C C -0.212676 0.576039 -0.476335 -0.474653 0.375201 0.374785 0.094197 -0.359907 -0.359547 0.386047 0.386057 -0.013575 -0.046746 -0.146675 -0.146582 0.012101 0.021351 0.010917 0.00000 -1.41205027e-01 -1.60691131e+00 8.87165813e-03 3.06913723e+02 2.23106618e+01 1.94224989e+02 1.06485118e-01 2.28816286e-01 1.40108688e+02 -7.7923 -4.7055 0.0008 0.0021 0.0021 7.7362 29.2079 33.4327 54.3659 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3916 33.3676 54.3592 102.3207 115.0016 115.7894 144.2888 146.7227 172.8394 192.5930 237.0004 246.4699 274.2875 292.9255 296.4236 316.8400 365.3706 394.8203 414.8505 425.3080 427.1629 434.8456 461.4094 486.7809 536.4121 551.4447 608.5520 633.0400 652.6742 690.8895 697.8702 726.6211 733.4505 750.0999 761.9375 780.6586 785.3643 858.9871 859.9619 860.8908 866.9748 940.6855 986.1834 988.3979 998.5563 1001.8953 1007.2898 1018.8025 1025.1920 1050.4310 1077.6064 1081.6746 1099.5354 1174.3968 1187.1477 1193.3542 1204.4395 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