Gaussian 09 GINC-KIMIK2073 CBGUSER 000000745 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.18849999999986 0 1 AuxInfo=1/0/N:11,12,19,16,14,13,15,20,17,18,9,10,8,2,6,7,3,4,5,1/CRV:7.3,8.3,9.3,10.3,14.1,16.1,17.1,19.1/rA:37SO1O1OO1OO1NNNCCCCC3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s8;s9s11;s2s8s12;s1s13;s3s10s13;s4s5s14;s10;s6s7s19;s11;s11;s12;s12;s13;s14;s8;s16;s16;s9;s9;s10;s19;s19;s1;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12627.inp" -scrdir="/scratch/" chk=000000745.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000745 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 32 16 16 16 16 16 16 14 14 14 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 16 16 19 19 19 16 35 15 17 18 36 18 20 37 20 13 15 27 14 30 31 17 19 32 12 14 21 22 15 23 24 16 17 25 18 26 28 29 20 33 34 1.8227 1.3411 1.228 1.2294 1.3586 0.981 1.2246 1.3532 0.981 1.2249 1.4446 1.3872 1.0163 1.4648 1.0196 1.0194 1.3877 1.4443 1.0153 1.5301 1.5327 1.0982 1.0987 1.5194 1.0957 1.0965 1.5307 1.5274 1.0981 1.5181 1.0956 1.0956 1.0944 1.507 1.0941 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 18 20 13 13 15 14 14 30 17 17 19 12 12 12 14 14 21 11 11 11 15 15 23 8 8 8 16 16 17 9 9 9 11 11 18 2 2 8 1 1 1 13 13 28 3 3 10 4 4 5 10 10 10 20 20 33 6 6 7 1 4 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 35 36 37 15 27 27 30 31 31 19 32 32 14 21 22 21 22 22 15 23 24 23 24 24 16 17 25 17 25 25 11 18 26 18 26 26 8 12 12 13 28 29 28 29 29 10 13 13 5 14 14 20 33 34 33 34 34 7 19 19 96.5086 111.8696 111.9976 122.8183 118.1405 119.0282 109.5613 109.5592 106.0898 122.6402 119.7226 117.6275 112.8491 109.1379 108.7083 109.4016 110.0948 106.4415 112.4212 110.5885 109.9861 107.2564 108.2256 108.2223 112.0878 108.9524 107.4178 113.4439 107.8993 106.7228 109.5194 106.6573 108.685 111.311 111.0936 109.4419 125.1886 123.2497 111.5604 113.7679 107.3689 107.2317 110.0625 111.0028 107.1154 124.763 123.0034 112.2234 122.6595 112.2635 125.0652 112.9151 109.3112 107.2293 108.5979 108.5974 110.1736 123.2154 113.5656 123.219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 36 36 37 37 15 15 15 27 27 27 13 13 27 27 30 30 30 31 31 31 19 19 32 32 17 17 17 32 32 32 14 14 14 21 21 21 22 22 22 12 12 12 21 21 21 22 22 22 11 11 23 23 24 24 8 8 8 17 17 17 25 25 25 8 8 16 16 25 25 9 9 11 11 26 26 10 10 33 33 34 34 1 1 1 4 4 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 16 16 16 18 18 20 20 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 13 28 29 5 14 7 19 16 17 25 16 17 25 2 12 2 12 11 18 26 11 18 26 3 13 3 13 20 33 34 20 33 34 15 23 24 15 23 24 15 23 24 9 18 26 9 18 26 9 18 26 2 8 2 8 2 8 1 28 29 1 28 29 1 28 29 3 10 3 10 3 10 4 5 4 5 4 5 6 7 6 7 6 7 60.2353 -61.8033 -176.6291 0.3349 179.1372 0.0507 179.9745 -88.3015 145.305 30.0539 90.3741 -36.0194 -151.2705 0.0047 -179.6008 -178.6597 1.7349 175.0431 -64.3898 53.5113 59.0432 179.6103 -62.4885 -0.0069 178.8562 -178.8471 0.016 90.0023 -30.9967 -150.4202 -91.1345 147.8665 28.443 177.0192 -63.1266 56.35 55.1632 175.0174 -65.506 -60.5472 59.307 178.7836 179.9853 62.292 -59.9448 -58.3075 -176.0008 61.7624 58.3319 -59.3615 178.4017 0.3868 -179.9988 -121.3831 58.2313 122.064 -58.3216 -64.8539 55.6828 174.0954 59.0653 179.6021 -61.9854 177.0764 -62.3869 56.0257 5.9389 -172.9474 -119.6713 61.4424 121.638 -57.2483 148.0371 -33.1948 -92.5513 86.2167 30.6351 -150.5968 0.5634 -179.5129 121.9669 -58.1094 -118.2222 61.7016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 190 222 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 10078 LenP2D= 31256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.48D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00094 0.00100 0.00253 0.00294 0.00366 0.00377 0.00477 0.00575 0.00679 0.00982 0.01030 0.01307 0.01474 0.01829 0.01910 0.02240 0.02297 0.03172 0.03286 0.03435 0.03814 0.04168 0.04233 0.04619 0.04755 0.04816 0.05002 0.05187 0.05324 0.05388 0.05493 0.05683 0.06514 0.06772 0.07058 0.08657 0.09061 0.10585 0.11472 0.12290 0.12793 0.13073 0.14005 0.14748 0.15295 0.15799 0.15986 0.16057 0.16087 0.16395 0.17672 0.18137 0.18497 0.19281 0.21693 0.22068 0.22119 0.22306 0.22652 0.23610 0.23823 0.24222 0.24767 0.25006 0.25119 0.25573 0.25963 0.26275 0.26695 0.27305 0.29176 0.29546 0.30465 0.30699 0.32301 0.32864 0.33647 0.33826 0.33868 0.33972 0.34047 0.34093 0.34181 0.34291 0.34344 0.34468 0.36049 0.37750 0.39390 0.40693 0.44438 0.44460 0.45058 0.45341 0.47053 0.48825 0.50764 0.51129 0.51280 0.53978 0.84072 0.91501 0.91781 0.93081 RFO step: Lambda=-3.29774275D-08. 1 2 0.00123212 0.00000061 0.00000047 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 3.57240 2.61841 2.40689 2.40453 2.64744 1.88226 2.36351 2.65633 1.87898 2.35219 2.76673 2.61331 1.94404 2.75745 1.92936 1.92429 2.58922 2.76646 1.93148 2.91897 2.94563 2.08958 2.08835 2.89213 2.08371 2.09825 2.93120 2.92529 2.10062 2.89037 2.12200 2.07946 2.08501 2.86798 2.09314 2.09172 1.66169 1.89761 1.92210 2.12608 2.00322 2.13462 2.03043 2.03440 2.03648 2.10225 2.13035 2.04798 2.00820 1.88004 1.93979 1.86530 1.90552 1.85732 1.94064 1.94067 1.89781 1.94730 1.87093 1.86277 1.95929 1.85705 1.89897 1.97863 1.85729 1.91177 1.92875 1.87315 1.98588 1.98935 1.86333 1.82363 2.12051 2.14611 2.01633 1.98548 1.91131 1.82802 1.89611 1.94604 1.89446 2.13433 2.12305 2.02574 2.12152 1.96734 2.19380 1.97266 1.93168 1.93708 1.88846 1.88778 1.84057 2.14354 1.95282 2.18682 1.02523 -1.09999 -3.12873 0.00350 -3.10534 0.00518 -3.13390 -1.27026 2.83903 0.78069 2.07652 -0.09737 -2.15571 0.06884 -3.09508 2.98976 -0.17415 -2.57284 -0.39403 1.61442 1.19942 -2.90495 -0.89650 0.06118 -3.09292 3.12322 -0.03088 3.09704 0.97571 -1.06172 0.03134 -2.09000 2.15576 2.86832 -1.23361 0.81239 0.79027 2.97152 -1.26567 -1.23798 0.94328 2.98927 -2.83007 1.34206 -0.66208 -0.74383 -2.85489 1.42416 1.25842 -0.85264 -2.85677 -0.73208 2.43220 -2.90961 0.25467 1.34007 -1.77883 -1.17083 0.96280 3.04984 0.93420 3.06783 -1.12832 3.03675 -1.11281 0.97423 0.04017 -3.08901 -2.12176 1.03225 2.09003 -1.03915 -3.01570 0.16027 -0.87394 2.30202 1.15348 -1.95375 -0.02829 3.11589 2.11724 -1.02177 -2.18023 0.96396 0.00002 0.00000 0.00004 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00005 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00007 0.00002 0.00002 0.00002 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-0.00031 -0.00025 -0.00032 -0.00028 -0.00022 -0.00025 -0.00036 -0.00029 -0.00032 -0.00038 -0.00031 -0.00034 0.00074 0.00082 0.00064 0.00072 0.00071 0.00079 0.00022 0.00021 0.00032 0.00029 0.00028 0.00039 0.00019 0.00018 0.00028 -0.00017 0.00000 -0.00025 -0.00009 -0.00022 -0.00006 -0.00018 -0.00003 -0.00023 -0.00008 -0.00020 -0.00005 0.00027 0.00012 0.00024 0.00009 0.00030 0.00015 0.00006 0.00001 0.00004 -0.00001 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00005 0.00001 0.00002 -0.00005 -0.00009 0.00000 0.00003 -0.00009 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00005 0.00006 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00004 -0.00003 0.00002 0.00000 0.00005 -0.00005 0.00003 -0.00016 -0.00025 -0.00022 -0.00006 0.00001 0.00008 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00004 -0.00006 0.00003 -0.00001 -0.00004 0.00000 0.00005 0.00003 -0.00004 -0.00009 0.00001 0.00002 0.00008 0.00000 -0.00001 0.00002 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-0.00040 -0.00032 -0.00035 -0.00040 -0.00033 -0.00036 -0.00038 -0.00030 -0.00034 0.00036 0.00043 0.00037 0.00031 0.00038 0.00032 0.00029 0.00036 0.00030 0.00034 0.00038 0.00026 0.00031 0.00032 0.00036 0.00018 0.00014 0.00030 0.00023 0.00019 0.00036 0.00013 0.00009 0.00026 -0.00019 -0.00015 -0.00027 -0.00023 -0.00029 -0.00025 0.00070 0.00079 0.00060 0.00068 0.00066 0.00074 0.00093 0.00064 0.00097 0.00068 0.00088 0.00058 3.57251 2.61841 2.40698 2.40454 2.64738 1.88225 2.36354 2.65633 1.87898 2.35219 2.76677 2.61322 1.94408 2.75756 1.92938 1.92432 2.58919 2.76638 1.93148 2.91898 2.94551 2.08959 2.08835 2.89210 2.08371 2.09826 2.93112 2.92535 2.10066 2.89033 2.12204 2.07944 2.08500 2.86796 2.09310 2.09179 1.66169 1.89761 1.92207 2.12615 2.00311 2.13471 2.03019 2.03408 2.03630 2.10241 2.13018 2.04806 2.00824 1.87996 1.93984 1.86533 1.90548 1.85732 1.94064 1.94070 1.89781 1.94733 1.87089 1.86273 1.95931 1.85700 1.89897 1.97874 1.85733 1.91161 1.92863 1.87309 1.98595 1.98949 1.86333 1.82362 2.12053 2.14604 2.01639 1.98543 1.91130 1.82794 1.89612 1.94606 1.89458 2.13437 2.12305 2.02569 2.12149 1.96736 2.19381 1.97273 1.93160 1.93720 1.88860 1.88760 1.84050 2.14356 1.95285 2.18677 1.02531 -1.09989 -3.12871 0.00350 -3.10525 0.00515 -3.13422 -1.26961 2.83955 0.78142 2.07694 -0.09709 -2.15522 0.06880 -3.09517 2.98996 -0.17401 -2.57446 -0.39559 1.61284 1.19901 -2.90530 -0.89687 0.06097 -3.09317 3.12398 -0.03017 3.09618 0.97466 -1.06269 0.02957 -2.09194 2.15388 2.86793 -1.23393 0.81203 0.78986 2.97119 -1.26603 -1.23836 0.94298 2.98894 -2.82971 1.34249 -0.66171 -0.74352 -2.85451 1.42448 1.25872 -0.85227 -2.85647 -0.73174 2.43258 -2.90935 0.25498 1.34039 -1.77847 -1.17065 0.96294 3.05014 0.93443 3.06802 -1.12796 3.03688 -1.11271 0.97449 0.03997 -3.08916 -2.12203 1.03202 2.08974 -1.03940 -3.01499 0.16105 -0.87335 2.30270 1.15413 -1.95300 -0.02736 3.11653 2.11821 -1.02109 -2.17935 0.96454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.005014 0.001232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.025918e-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 R36 1 1 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 16 16 19 19 19 16 35 15 17 18 36 18 20 37 20 13 15 27 14 30 31 17 19 32 12 14 21 22 15 23 24 16 17 25 18 26 28 29 20 33 34 1.8904 1.3856 1.2737 1.2724 1.401 0.996 1.2507 1.4057 0.9943 1.2447 1.4641 1.3829 1.0287 1.4592 1.021 1.0183 1.3702 1.4639 1.0221 1.5447 1.5588 1.1058 1.1051 1.5304 1.1027 1.1103 1.5511 1.548 1.1116 1.5295 1.1229 1.1004 1.1033 1.5177 1.1076 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 18 20 13 13 15 14 14 30 17 17 19 12 12 12 14 14 21 11 11 11 15 15 23 8 8 8 16 16 17 9 9 9 11 11 18 2 2 8 1 1 1 13 13 28 3 3 10 4 4 5 10 10 10 20 20 33 6 6 7 1 4 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 35 36 37 15 27 27 30 31 31 19 32 32 14 21 22 21 22 22 15 23 24 23 24 24 16 17 25 17 25 25 11 18 26 18 26 26 8 12 12 13 28 29 28 29 29 10 13 13 5 14 14 20 33 34 33 34 34 7 19 19 95.2078 108.7253 110.1281 121.8154 114.7759 122.3048 116.3349 116.5624 116.6819 120.4502 122.0601 117.3406 115.0612 107.7184 111.1421 106.8737 109.1785 106.4167 111.1902 111.1921 108.7367 111.572 107.1965 106.7291 112.2588 106.4009 108.8029 113.3669 106.4149 109.5364 110.5094 107.3238 113.7826 113.9811 106.7612 104.4864 121.4965 122.9631 115.5273 113.7599 109.5102 104.7377 108.6391 111.4998 108.5447 122.2879 121.6417 116.0664 121.5544 112.7202 125.6957 113.0252 110.6773 110.9867 108.2005 108.1618 105.4571 122.8158 111.8886 125.2954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 36 36 37 37 15 15 15 27 27 27 13 13 27 27 30 30 30 31 31 31 19 19 32 32 17 17 17 32 32 32 14 14 14 21 21 21 22 22 22 12 12 12 21 21 21 22 22 22 11 11 23 23 24 24 8 8 8 17 17 17 25 25 25 8 8 16 16 25 25 9 9 11 11 26 26 10 10 33 33 34 1 1 1 4 4 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 16 16 16 18 18 20 20 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 13 28 29 5 14 7 19 16 17 25 16 17 25 2 12 2 12 11 18 26 11 18 26 3 13 3 13 20 33 34 20 33 34 15 23 24 15 23 24 15 23 24 9 18 26 9 18 26 9 18 26 2 8 2 8 2 8 1 28 29 1 28 29 1 28 29 3 10 3 10 3 10 4 5 4 5 4 5 6 7 6 7 6 58.7413 -63.0248 -179.2628 0.2007 -177.9226 0.2967 -179.5593 -72.7807 162.6643 44.7302 118.9761 -5.5789 -123.5131 3.9442 -177.335 171.3009 -9.9783 -147.4131 -22.5762 92.4994 68.722 -166.4411 -51.3655 3.5051 -177.2115 178.9473 -1.7693 177.4476 55.904 -60.8321 1.7956 -119.748 123.5159 164.3428 -70.6804 46.5463 45.2789 170.2557 -72.5176 -70.9309 54.0458 171.2726 -162.1509 76.8944 -37.9342 -42.6183 -163.5729 81.5985 72.1022 -48.8525 -163.6811 -41.9453 139.3548 -166.7086 14.5914 76.7803 -101.9196 -67.0837 55.1644 174.7427 53.5257 175.7738 -64.6478 173.9928 -63.7591 55.8193 2.3015 -176.987 -121.568 59.1436 119.7498 -59.5386 -172.7866 9.1826 -50.0733 131.8959 66.0894 -111.9414 -1.621 178.5273 121.3088 -58.5429 -124.9178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.18849999999986 AuxInfo=1/0/N:11,12,19,16,14,13,15,20,17,18,9,10,8,2,6,7,3,4,5,1/CRV:7.3,8.3,9.3,10.3,14.1,16.1,17.1,19.1/rA:37SO1O1OO1OO1NNNCCCCC3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s8;s9s11;s2s8s12;s1s13;s3s10s13;s4s5s14;s10;s6s7s19;s11;s11;s12;s12;s13;s14;s8;s16;s16;s9;s9;s10;s19;s19;s1;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.852888 0.000000 3.770085 4.768856 0.000000 7.567206 5.481215 6.482961 0.000000 8.949800 5.618887 7.570938 2.267420 0.000000 3.676854 7.093815 3.587193 9.730645 10.986421 0.000000 5.859020 8.620062 4.492797 10.892524 12.032613 2.268857 0.000000 3.250303 2.322853 2.690020 5.134051 6.047163 5.258266 6.791387 0.000000 8.659918 5.108582 8.425021 3.543993 2.756337 11.403921 12.860590 6.180129 0.000000 3.808347 5.105216 2.320020 8.403056 9.216010 2.611983 3.613327 3.654869 9.711496 0.000000 6.407450 2.803186 6.119715 3.238355 3.252018 9.009896 10.488667 3.760512 2.448514 7.278454 0.000000 5.123282 2.421234 4.676844 3.161752 3.921219 7.588740 9.060565 2.404611 3.825268 6.001648 1.530083 0.000000 2.813228 2.885494 2.426924 6.557481 7.365281 4.217553 5.793018 1.444582 7.462860 2.421133 5.015692 3.787669 0.000000 7.434381 4.326424 7.101442 2.390228 2.437261 10.106131 11.549347 4.955439 1.464813 8.533870 1.532718 2.551799 6.318074 0.000000 4.279047 1.227955 3.963723 4.618489 5.168582 6.581144 8.105702 1.387246 4.982274 4.794587 2.534390 1.519395 2.486665 3.904583 0.000000 1.822718 3.531881 3.513173 7.451750 8.405816 4.026779 6.000256 2.468356 8.089476 2.996616 5.706919 4.570353 1.530691 6.993237 3.310129 0.000000 3.255311 4.225663 1.229391 7.040190 7.964432 3.228364 4.450377 2.419300 8.499672 1.387673 6.087908 4.731348 1.527402 7.262111 3.669477 2.556620 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74100 1.22743 0.97638 1.00981 1.07201 0.86219 1.79590 1.81058 1.79159 0.21084 0.20933 0.21234 0.67731 0.85318 0.60990 0.53601 0.94893 0.41421 1.13244 0.85925 0.97073 0.84043 1.31366 1.04612 1.04931 0.44022 0.29714 0.27818 1.13246 0.85923 0.97221 0.84040 1.26315 1.09254 1.04861 0.42571 0.24146 0.35114 1.13229 0.85943 0.95107 0.86752 1.23368 1.04880 1.19598 0.46743 0.23959 0.40848 1.13251 0.85917 0.97885 0.83279 1.04381 1.25617 1.09118 0.33483 0.36781 0.28664 1.13229 0.85944 0.95372 0.86254 1.22153 1.19417 1.06112 0.42996 0.41196 0.25389 1.13249 0.85919 0.97550 0.84042 1.06588 1.08935 1.24049 0.26356 0.33028 0.42486 1.15912 0.83113 0.82071 0.71304 0.95190 1.10840 1.07137 0.07305 0.33820 0.31113 1.15943 0.83090 0.84669 0.82445 0.90933 0.96347 1.18205 0.15117 0.17737 0.49039 1.15911 0.83120 0.82185 0.69259 0.98729 0.99715 1.14681 0.13355 0.17007 0.40684 1.17425 0.81418 0.72701 0.61955 0.84095 0.91627 0.92281 0.04202 0.17548 0.16344 1.17418 0.81412 0.72167 0.66399 0.87135 0.92502 0.91378 0.10150 0.20658 0.19019 1.17424 0.81405 0.72847 0.57863 0.81321 0.88760 0.93929 0.03267 0.04510 0.22344 1.17429 0.81409 0.73325 0.57874 0.84503 0.85190 0.92811 0.01924 0.11011 0.13852 1.17451 0.81408 0.79033 0.21885 0.89169 0.79832 0.81092 0.06958 0.10431 0.10297 1.17427 0.81415 0.71662 0.78146 0.95444 0.90758 0.81590 0.30467 0.17326 0.09806 1.17449 0.81406 0.78948 0.20716 0.85902 0.88207 0.76012 0.06905 0.07057 0.10899 1.17460 0.81387 0.81059 0.21873 0.74534 0.92710 0.78864 0.16859 0.12188 0.10278 1.17420 0.81424 0.73840 0.63040 0.84723 0.92243 0.92393 0.08181 0.17799 0.15105 1.17459 0.81403 0.81502 0.17832 0.85215 0.77173 0.84217 0.11564 0.11532 0.11461 0.51424 0.25954 0.50959 0.22590 0.51369 0.22538 0.51411 0.25402 0.51093 0.20930 0.52039 0.24939 0.49050 0.17216 0.51061 0.17675 0.51479 0.22622 0.51124 0.22630 0.51027 0.22950 0.49986 0.18694 0.50466 0.20149 0.51222 0.23095 0.51410 0.39437 0.47742 0.14262 0.47513 0.13499 -1.4296 -2.6427 -2.6094 3.9795 -133.3849 -127.9995 -124.7538 9.5585 -29.9662 -1.6155 -4.6722 0.7132 3.9589 9.5585 -29.9662 -1.6155 77.0910 76.3218 43.7908 58.9883 -136.3269 -90.4602 -43.8048 30.3455 8.2856 -3.1323 -12132.6569 -1327.7671 -796.7114 156.6433 -750.1636 30.7580 -153.6577 -63.6295 -88.9370 -2183.3510 -1921.6057 -401.1647 -112.8911 -161.2474 -43.2120 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.18849999999986 AuxInfo=1/0/N:11,12,19,16,14,13,15,20,17,18,9,10,8,2,6,7,3,4,5,1/CRV:7.3,8.3,9.3,10.3,14.1,16.1,17.1,19.1/rA:37SO1O1OO1OO1NNNCCCCC3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s8;s9s11;s2s8s12;s1s13;s3s10s13;s4s5s14;s10;s6s7s19;s11;s11;s12;s12;s13;s14;s8;s16;s16;s9;s9;s10;s19;s19;s1;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.527030 0.000000 3.822030 4.859806 0.000000 7.624656 5.404242 6.261887 0.000000 9.626518 6.585031 8.275104 2.315359 0.000000 5.427025 7.296112 4.845726 10.797500 12.569856 0.000000 6.660210 8.888726 5.221267 11.433664 13.319818 2.328453 0.000000 3.350473 2.318428 2.648931 4.941454 6.746483 6.148381 7.288501 0.000000 8.914678 5.081621 8.333928 3.668462 2.726732 11.965235 13.162175 6.156750 0.000000 3.756212 5.243015 2.314944 8.205689 10.051785 2.614937 3.671121 3.675783 9.626448 0.000000 6.601691 2.943654 5.905958 2.940800 3.655212 9.548686 10.724015 3.683294 2.480471 7.165814 0.000000 5.198079 2.466927 4.737351 3.011361 4.552441 8.584828 9.691645 2.465532 3.858497 6.115543 1.544652 0.000000 2.888355 2.825736 2.466171 6.374645 8.117567 4.773127 6.146854 1.464091 7.368275 2.477421 4.915554 3.848109 0.000000 7.749012 4.369375 7.131472 2.440770 2.477116 11.034903 12.119929 5.029618 1.459177 8.592422 1.558763 2.618295 6.356735 0.000000 4.189504 1.273671 3.993310 4.440176 5.946128 7.237248 8.550111 1.382905 4.952698 4.895554 2.537173 1.530450 2.488125 3.939234 0.000000 1.890434 3.182546 3.581756 7.325549 9.080616 4.816346 6.461603 2.503997 8.070241 3.064530 5.716957 4.571250 1.551123 7.083755 3.189848 0.000000 3.264298 4.291885 1.272423 6.858272 8.753393 3.978079 4.881018 2.412411 8.416030 1.370156 5.941774 4.822023 1.547998 7.315529 3.719657 2.589778 0.000000 8.387403 5.458946 7.223684 1.400965 1.250717 11.503724 12.320764 5.568325 2.407858 8.971326 2.589821 3.325601 6.964773 1.529518 4.760269 7.872646 7.654255 0.000000 4.726954 6.636028 2.798884 9.018545 10.932971 2.422784 2.456759 4.871662 10.777969 1.463949 8.325239 7.251938 3.850818 9.693370 6.168829 4.422936 2.460396 9.902434 0.000000 5.601119 7.670830 4.297427 10.483545 12.347459 1.405672 1.244725 6.150616 12.051199 2.486870 9.606150 8.578995 4.948273 11.028798 7.380647 5.252051 3.770368 11.315950 1.517672 0.000000 6.670353 2.530112 6.400972 4.005383 4.444021 9.576555 10.959843 3.965557 2.564333 7.347279 1.105758 2.155988 4.998659 2.157091 2.637551 5.612857 6.222093 3.488024 8.615128 9.793728 0.000000 7.023586 3.312039 5.745856 3.091643 3.631117 9.348931 10.432919 3.827183 2.828461 6.997848 1.105105 2.199677 4.954071 2.186958 2.893066 5.988696 5.825204 2.755357 8.084916 9.354475 1.770500 0.000000 5.330960 3.352207 4.280154 2.407476 4.350965 8.575223 9.426970 2.557757 4.345784 6.004396 2.198454 1.102651 4.012594 2.978013 2.190672 4.919495 4.650637 3.152522 6.973221 8.388901 3.081937 2.521755 0.000000 5.110974 2.874015 5.345454 3.296537 4.824449 9.125363 10.277233 3.042133 4.016734 6.693407 2.172709 1.110346 4.373662 2.760229 2.140083 4.767239 5.409953 3.588224 7.844903 9.155985 2.560782 3.098408 1.775822 0.000000 3.834164 2.652902 3.176637 6.703375 8.209261 4.751282 6.314513 2.104361 7.260070 2.768466 4.894491 4.135415 1.111599 6.424592 2.690906 2.148520 2.186963 7.117763 4.175058 5.100422 4.830098 4.787336 4.437547 4.794845 0.000000 7.461691 4.505197 7.311539 2.691221 3.080841 11.248598 12.358633 5.131381 2.170639 8.793437 2.168001 2.678902 6.489507 1.122916 4.052726 7.016047 7.492831 2.111786 9.911567 11.255428 2.607477 3.072868 3.086294 2.353049 6.700759 0.000000 3.650716 3.248476 2.110422 4.538076 6.532226 6.362193 7.180476 1.028744 6.371741 3.767531 3.938935 2.649078 2.112879 5.127043 2.119278 3.224353 2.399225 5.385290 4.724008 6.133452 4.466381 4.001021 2.291618 3.245512 2.853648 5.232444 0.000000 2.484777 2.549274 4.442438 7.188240 8.778847 5.739879 7.505139 2.710706 7.489253 4.083295 5.278542 4.260475 2.169771 6.606948 2.887714 1.100400 3.520804 7.570622 5.483163 6.282415 5.001551 5.678130 4.836239 4.334397 2.481100 6.486918 3.607125 0.000000 2.419158 3.972096 4.068751 8.358171 10.071709 4.031521 5.907693 3.458411 8.988689 2.858068 6.654768 5.599356 2.208575 8.071840 4.155288 1.103340 2.902766 8.881897 4.170026 4.699144 6.477197 6.847815 5.952581 5.839405 2.472262 8.050314 4.144495 1.789001 0.000000 9.815245 6.075482 9.067253 3.861066 2.297517 12.842666 13.953244 7.018147 1.020971 10.469365 3.356005 4.688689 8.268399 2.119756 5.874276 9.024525 9.239249 2.471274 11.566987 12.870644 3.566150 3.559765 5.021808 4.833310 8.174443 2.751008 7.141155 8.475935 9.955997 0.000000 8.943514 4.966346 8.730412 4.515879 3.717613 12.085499 13.434795 6.376766 1.018289 9.839894 2.837389 4.160077 7.496100 2.120138 5.070696 8.041022 8.678064 3.341259 11.072489 12.283986 2.513325 3.335773 4.847128 4.187946 7.336815 2.514197 6.734076 7.343915 8.920406 1.735792 0.000000 3.829522 5.209344 3.238997 8.800453 10.556815 2.131230 3.818544 4.045406 9.880736 1.022095 7.452100 6.470086 2.645603 8.933006 5.107700 2.873402 2.099697 9.459151 2.135945 2.574083 7.484111 7.320217 6.521197 7.009763 2.692875 9.125605 4.365314 3.815034 2.329906 10.770416 9.996861 0.000000 4.480735 7.006895 2.778834 9.003757 11.049321 3.152120 2.773908 5.047042 11.040794 2.124888 8.579589 7.374568 4.195027 9.860028 6.409400 4.628586 2.756151 9.998610 1.107640 2.140167 8.944805 8.427748 7.005458 7.862770 4.760488 9.981264 4.756688 5.721996 4.495929 11.810426 11.364925 2.869695 0.000000 5.537676 6.903772 2.804025 8.798853 10.641733 3.174023 2.754219 5.082099 10.675860 2.128164 8.280345 7.314486 4.247178 9.615212 6.352836 5.118894 2.792879 9.690804 1.106892 2.139110 8.655448 7.910481 6.933433 8.017834 4.465220 9.932825 4.807469 6.128995 4.984331 11.404909 11.050994 2.890777 1.762270 0.000000 1.385603 4.035387 3.755710 6.412215 8.444765 6.494160 7.582412 2.775677 7.861696 4.429199 5.624613 4.142640 2.976944 6.622639 3.447249 2.443185 3.527979 7.203552 5.419300 6.525292 5.808997 6.151092 4.222674 3.923399 3.994968 6.253657 2.946107 2.713584 3.356022 8.718430 7.945857 4.691884 5.135930 6.038112 0.000000 8.324893 6.331229 6.676539 0.996047 2.378395 11.334876 11.796892 5.682327 4.366608 8.738361 3.877311 3.948836 7.087762 3.298971 5.321349 8.106274 7.406215 1.962336 9.427812 10.915483 4.949120 3.876549 3.216475 4.245559 7.438761 3.566425 5.153008 8.049100 9.126193 4.366407 5.283057 9.404817 9.369226 9.123086 7.116022 0.000000 6.242164 8.167671 5.825520 11.785975 13.537454 0.994315 2.425018 7.118428 12.885756 3.609157 10.486935 9.547405 5.722539 11.985664 8.175582 5.667769 4.972110 12.476696 3.291970 1.981543 10.475641 10.278239 9.560680 10.078548 5.646381 12.203340 7.353767 6.545154 4.796587 13.770803 12.980221 3.079478 3.942637 3.962701 7.377342 12.323415 0.000000 0.5976428 0.0932339 0.0882019 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= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 9891 LenP2D= 30611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.46D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 226 226 226 226 226 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1403.10850880153 -1402.83257133655 0.275937464982 -1403.44937683858 -0.616805502034 -1403.43564737074 0.013729467837 -1403.56376279269 -0.128115421949 -1403.63944306457 -0.075680271880 -1403.64112396454 -0.001680899964 -1403.64139828459 -0.000274320057 -1403.64141096378 -0.000012679190 -1403.64128045766 0.000130506125 -1403.64127730298 0.000003154678 -1403.64128215269 -0.000004849711 -1403.64128229887 -0.000000146179 -1403.64128237096 -0.000000072088 -1403.64128237683 -0.000000005875 -1403.64128237707 -0.000000000239 -1403.64128237714 -0.000000000067 -1403.64128237712 0.000000000023 -1403.64128238 18 1.399405993132e+03 -6.709857656137e+03 2.203195848267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.62430705e-01 -1.03973353e+00 -1.02661737e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 8 8 8 8 7 7 7 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 1 1 -0.028343399 -0.001940546 -0.019651481 -0.004018449 -0.036663311 0.040109697 0.005758015 0.042988814 -0.018503996 -0.017001051 0.001365913 -0.030506205 0.015638312 0.021027983 0.026515538 0.015513075 -0.022934911 -0.008023450 -0.033657574 0.025096020 -0.002919470 0.003995240 -0.007724129 -0.000262308 0.008359259 -0.008812133 0.002447598 0.013665587 0.003644855 0.005329137 -0.007430496 0.003226354 0.001483422 0.003689169 -0.002485119 0.001203474 0.005162136 0.000637724 0.005231699 0.006746094 -0.001559969 0.002440213 0.000389795 0.032727805 -0.036772374 0.005380836 -0.009651564 0.012686227 -0.017930723 -0.039248756 0.017498673 -0.002371652 -0.021522699 0.001687773 0.008434164 -0.010061331 0.000112764 0.008346526 0.002183390 0.008629424 0.001312231 -0.005303075 -0.000583662 0.004379325 0.000641246 0.002903837 0.001032937 0.007009473 -0.002732057 0.000173432 0.002206118 -0.008230499 0.003132107 -0.004419114 0.006443646 -0.012254274 0.003060337 -0.012870844 -0.002517366 0.008242012 -0.000126566 0.004116001 -0.002022961 0.005099838 -0.005997444 -0.002058898 -0.001043880 0.011360629 0.007634588 0.001023170 -0.002194138 -0.011361827 0.005999241 0.000847081 -0.004009669 -0.000726781 -0.000531212 0.006483630 0.001185618 -0.006836435 0.005642371 0.005480538 0.019877947 0.004404843 -0.004942161 0.000883549 0.011835667 0.003076310 -0.007109235 0.001720870 -0.008692102 0.042988814 0.013394816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1403.67493368947 -1403.67496552643 -0.000031836962 -1403.67496495728 0.000000569151 -1403.67496574623 -0.000000788952 -1403.67496577484 -0.000000028617 -1403.67496579151 -0.000000016667 -1403.67496579174 -0.000000000232 -1403.67496579193 -0.000000000181 -1403.67496579192 0.000000000000 -1403.67496579 9 1.398109321557e+03 -6.618562578645e+03 2.158337850021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.084151 -18.846463 -18.822367 -18.798259 -18.778084 -18.759740 -18.735237 -14.054286 -14.031131 -13.973680 -10.073358 -10.045816 -10.025914 -10.003968 -9.979198 -9.972941 -9.958150 -9.944075 -9.907658 -9.902519 -7.686133 -5.709322 -5.704876 -5.694564 -1.050263 -1.028628 -0.975563 -0.971553 -0.948252 -0.947916 -0.875748 -0.853140 -0.813267 -0.747425 -0.717328 -0.713429 -0.672287 -0.649327 -0.602483 -0.598729 -0.583959 -0.559952 -0.537633 -0.528116 -0.516407 -0.479483 -0.466600 -0.465675 -0.447432 -0.442278 -0.434338 -0.433635 -0.427324 -0.420718 -0.414980 -0.404959 -0.401078 -0.396030 -0.390042 -0.381411 -0.375181 -0.364596 -0.359693 -0.355514 -0.343622 -0.340649 -0.333189 -0.324679 -0.312049 -0.309658 -0.299049 -0.292329 -0.286760 -0.266564 -0.246299 -0.244824 -0.234771 -0.227979 -0.209416 -0.203517 -0.178985 -0.080933 -0.060709 -0.048624 -0.028285 0.000393 0.005187 0.013124 0.027949 0.047768 0.068130 0.072194 0.081367 0.088566 0.105223 0.108977 0.112943 0.117308 0.123398 0.124503 0.137358 0.140729 0.147000 0.156780 0.164132 0.168773 0.176081 0.180687 0.181461 0.183922 0.186383 0.206442 0.206852 0.220218 0.222683 0.233790 0.239550 0.246679 0.260763 0.265331 0.272363 0.278422 0.282737 0.289096 0.297683 0.301945 0.309078 0.325187 0.326540 0.339144 0.351453 0.354262 0.363802 0.368959 0.386407 0.389261 0.391806 0.398377 0.412342 0.423147 0.429340 0.445967 0.452253 0.464490 0.468632 0.475354 0.480623 0.492106 0.497424 0.502271 0.517225 0.530425 0.541470 0.551606 0.558118 0.561493 0.573050 0.574858 0.590988 0.612394 0.618075 0.627676 0.634227 0.645453 0.660675 0.661692 0.686955 0.708724 0.726134 0.741863 0.758223 0.766536 0.774694 0.781813 0.792172 0.794695 0.803551 0.825466 0.833105 0.842549 0.853574 0.863144 0.868233 0.890432 0.893991 0.899543 0.910192 0.924427 0.944541 0.969533 0.987059 1.009198 1.017248 1.029479 1.048657 1.059084 1.071271 1.090853 1.104139 1.123046 1.141394 1.171942 1.182141 1.210960 1.216251 1.248179 1.290601 1.339260 1.389759 1.431515 1.447029 1.491844 1.554694 1.581172 1.642333 1.666346 1.685639 1.710706 5.127619 5.147324 5.153430 7.330939 22.350031 22.364568 22.412572 22.442040 22.546664 22.570455 22.575441 22.609696 22.634637 22.670934 31.474251 31.487326 31.504894 41.410305 41.442248 41.495442 41.517835 41.534038 41.567222 191.555946 121.096252 29.116459 29.116105 29.116922 29.117135 29.117656 29.117646 22.044828 22.044754 22.049050 15.957600 15.957294 15.957112 15.957787 15.956876 15.957936 15.959416 15.956992 15.955680 15.957397 18.391187 17.451783 17.458487 17.473146 2.511480 2.508537 2.413194 2.838855 2.457140 2.832123 2.124290 2.142521 1.773820 1.640545 1.599906 1.722800 1.848296 1.792060 1.774777 1.720328 1.709629 1.779918 1.685170 1.565082 1.534899 1.214674 1.573902 1.223196 1.330488 2.305567 1.549004 1.624524 1.567098 1.707014 1.793996 1.381080 1.579682 1.633326 1.583391 1.610666 2.260411 1.848457 1.750376 1.997503 1.820969 1.644224 1.666635 1.661693 1.492821 2.376158 1.521753 1.681672 2.366731 2.472233 1.979878 2.376515 2.303217 2.013100 2.055559 2.178494 1.647788 2.287370 2.291380 2.140622 2.122378 1.828778 1.646917 1.683224 1.590605 1.440204 1.434655 1.404597 1.457219 1.857177 1.476692 1.477767 1.778114 1.743948 2.089451 1.308085 1.533560 1.572783 1.389087 1.708364 1.475686 1.689997 1.463946 2.093710 1.677737 1.548752 1.326612 1.952278 1.621706 1.532524 1.941670 1.490953 1.549610 1.509608 1.559190 1.557832 1.608789 1.624795 1.513806 2.055556 1.598677 1.530615 1.663923 1.716103 1.548806 1.927727 2.270822 1.906378 1.890244 2.244922 2.285198 2.073730 1.963457 1.940561 2.095426 1.941037 2.014188 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2017-04-11T18:19:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O O O N N N 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 H H 0.041045 -0.227486 -0.226900 -0.404276 -0.183752 -0.380624 -0.222015 -0.378062 -0.535260 -0.346456 -0.395946 -0.582373 -0.236707 -0.193283 0.224448 -0.740413 0.264994 0.127890 -0.461689 0.206424 0.226226 0.264517 0.260929 0.231874 0.279776 0.230217 0.337340 0.312646 0.258989 0.262457 0.260229 0.313195 0.293848 0.256829 0.091533 0.379960 0.389877 0.00000 -18.75974 -18.73524 -14.05429 -14.03113 -13.97368 -10.07336 -10.04582 -10.02591 -10.00397 -9.97920 -9.97294 -9.95815 -9.94407 -9.90766 -9.90252 -7.68613 -5.70932 -5.70488 -5.69456 -1.05026 -1.02863 -0.97556 -0.97155 -0.94825 -0.94792 -0.87575 -0.85314 -0.81327 -0.74742 -0.71733 -0.71343 -0.67229 -0.64933 -0.60248 -0.59873 -0.58396 -0.55995 -0.53763 -0.52812 -0.51641 -0.47948 -0.46660 -0.46568 -0.44743 -0.44228 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0.82529 0.94045 0.88833 0.02307 0.21360 0.14369 1.17423 0.81416 0.72172 0.67755 0.86417 0.92638 0.89821 0.10181 0.20544 0.16966 1.17432 0.81408 0.72857 0.59401 0.79781 0.88314 0.92500 0.03599 0.04996 0.17406 1.17436 0.81413 0.73401 0.56598 0.86462 0.82934 0.90076 0.03553 0.08562 0.09145 1.17458 0.81407 0.79053 0.26299 0.88996 0.84347 0.73509 0.05836 0.04067 0.14700 1.17435 0.81416 0.71546 0.79342 0.95138 0.89743 0.78437 0.29599 0.17702 0.10913 1.17453 0.81407 0.78658 0.26292 0.86061 0.88104 0.73795 0.05982 0.03779 0.14436 1.17471 0.81391 0.81478 0.23452 0.78564 0.90616 0.72040 0.09945 0.11485 0.16947 1.17423 0.81429 0.73730 0.63516 0.81165 0.88260 0.98037 0.03259 0.10789 0.20928 1.17468 0.81396 0.81062 0.24090 0.91299 0.78193 0.72705 0.10953 0.07582 0.16940 0.50803 0.24236 0.51156 0.26134 0.51076 0.22815 0.50699 0.27456 0.50551 0.21972 0.50826 0.28297 0.47659 0.17227 0.50464 0.16699 0.51157 0.23624 0.49030 0.19430 0.50013 0.21957 0.48401 0.15591 0.50062 0.21120 0.50182 0.21602 0.49131 0.39572 0.47136 0.14405 0.46723 0.13377 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O O O N N N 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 H H -0.015684 -0.282566 -0.283110 -0.418073 -0.240356 -0.452849 -0.208517 -0.405571 -0.654431 -0.372043 -0.369686 -0.553334 -0.176939 -0.095783 0.243295 -0.712704 0.240321 0.166111 -0.385372 0.183132 0.249617 0.227096 0.261091 0.218452 0.274766 0.208776 0.351134 0.328371 0.252187 0.315398 0.280299 0.360078 0.288178 0.282155 0.112963 0.384596 0.399004 0.00000 -7.56917870e-01 -4.36092340e-01 -3.82771711e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9239 -1.1084 -0.0973 2.2225 -124.8272 -129.0142 -129.1587 12.8191 -19.8469 -5.4911 2.8395 -1.3475 -1.4920 12.8191 -19.8469 -5.4911 -40.1374 92.8472 71.4855 33.1415 -161.9610 -0.3213 7.8893 32.0069 19.8419 18.5970 -13022.8617 -1273.3531 -1039.2355 184.2319 -323.6959 5.2173 -224.3930 -34.6216 -218.5276 -2215.1881 -2280.0220 -419.5481 -339.9160 -45.2647 -52.7703 0 -1403.6749658 5.604E-9 1.726E-5 2.1111053,-1.0018396,-1.1092657,9.5307005,-14.7557015,-4.0824794 C01 [X(C10H17N3O6S1)] -0.7569179 -0.4360923 -0.0382772 @ -0.000000794 0.000001400 -0.000014239 0.000000785 -0.000040566 0.000015710 -0.000006328 -0.000000369 0.000000425 0.000024501 -0.000001471 0.000020452 0.000009644 0.000009110 0.000007508 -0.000008787 0.000005421 0.000002632 0.000006479 -0.000003013 -0.000007410 0.000049525 -0.000023603 0.000007341 -0.000018148 0.000011589 0.000041374 -0.000029557 0.000025340 -0.000054001 0.000014632 0.000003163 -0.000011620 -0.000007837 -0.000011728 0.000014562 -0.000021583 -0.000030947 -0.000033418 -0.000005872 -0.000001062 -0.000006104 -0.000015621 0.000057158 -0.000026699 0.000013551 -0.000018506 0.000037780 -0.000022413 0.000011363 0.000026331 -0.000024768 -0.000000360 -0.000031534 0.000017955 -0.000058723 -0.000013711 0.000015514 -0.000001791 -0.000010254 -0.000001363 0.000005458 0.000009404 -0.000001761 0.000006451 0.000001417 0.000001038 -0.000005059 -0.000000766 -0.000003900 0.000001094 -0.000003126 -0.000002981 0.000009807 0.000009947 0.000001063 0.000001062 0.000004536 -0.000011112 0.000007804 0.000000531 0.000003181 0.000004420 0.000000664 0.000001762 0.000005936 -0.000001497 0.000001760 -0.000000786 -0.000012127 0.000006572 0.000007661 -0.000011047 0.000015155 -0.000001799 0.000023101 0.000008700 0.000012658 0.000009796 -0.000011633 0.000022435 0.000003915 -0.000000334 -0.000005483 0.000002428 -0.000002174 -0.000005704 -0.000005131 0.000005150 0.000001641 0.000002832 290.18849999999986 AuxInfo=1/0/N:11,12,19,16,14,13,15,20,17,18,9,10,8,2,6,7,3,4,5,1/CRV:7.3,8.3,9.3,10.3,14.1,16.1,17.1,19.1/rA:37SO1O1OO1OO1NNNCCCCC3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s8;s9s11;s2s8s12;s1s13;s3s10s13;s4s5s14;s10;s6s7s19;s11;s11;s12;s12;s13;s14;s8;s16;s16;s9;s9;s10;s19;s19;s1;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000000745 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H17N3O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.18849999999986 0 1 AuxInfo=1/0/N:11,12,19,16,14,13,15,20,17,18,9,10,8,2,6,7,3,4,5,1/CRV:7.3,8.3,9.3,10.3,14.1,16.1,17.1,19.1/rA:37SO1O1OO1OO1NNNCCCCC3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s8;s9s11;s2s8s12;s1s13;s3s10s13;s4s5s14;s10;s6s7s19;s11;s11;s12;s12;s13;s14;s8;s16;s16;s9;s9;s10;s19;s19;s1;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11552.inp" -scrdir="/scratch/" chk=000000745-Freq.chk nprocshared=8 mem=31GB #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 000000745 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 32 16 16 16 16 16 16 14 14 14 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000154 0.000051 0.120505 0.028471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.311726e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1658.4404095891 242 560 242 81 81 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.18849999999986 AuxInfo=1/0/N:11,12,19,16,14,13,15,20,17,18,9,10,8,2,6,7,3,4,5,1/CRV:7.3,8.3,9.3,10.3,14.1,16.1,17.1,19.1/rA:37SO1O1OO1OO1NNNCCCCC3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s8;s9s11;s2s8s12;s1s13;s3s10s13;s4s5s14;s10;s6s7s19;s11;s11;s12;s12;s13;s14;s8;s16;s16;s9;s9;s10;s19;s19;s1;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.527030 0.000000 3.822030 4.859806 0.000000 7.624657 5.404242 6.261888 0.000000 9.626518 6.585030 8.275104 2.315358 0.000000 5.427026 7.296112 4.845726 10.797501 12.569856 0.000000 6.660211 8.888726 5.221267 11.433664 13.319818 2.328453 0.000000 3.350473 2.318428 2.648931 4.941454 6.746483 6.148381 7.288502 0.000000 8.914677 5.081621 8.333928 3.668461 2.726731 11.965235 13.162175 6.156750 0.000000 3.756212 5.243015 2.314944 8.205690 10.051785 2.614937 3.671121 3.675783 9.626448 0.000000 6.601691 2.943653 5.905958 2.940800 3.655213 9.548686 10.724015 3.683294 2.480471 7.165813 0.000000 5.198079 2.466926 4.737352 3.011362 4.552442 8.584828 9.691645 2.465531 3.858497 6.115543 1.544653 0.000000 2.888356 2.825736 2.466172 6.374645 8.117567 4.773127 6.146854 1.464091 7.368275 2.477421 4.915554 3.848108 0.000000 7.749012 4.369375 7.131472 2.440770 2.477115 11.034903 12.119929 5.029618 1.459176 8.592422 1.558763 2.618296 6.356735 0.000000 4.189505 1.273671 3.993311 4.440176 5.946127 7.237248 8.550111 1.382906 4.952697 4.895555 2.537172 1.530449 2.488125 3.939234 0.000000 1.890434 3.182546 3.581756 7.325549 9.080617 4.816346 6.461603 2.503997 8.070241 3.064530 5.716957 4.571250 1.551123 7.083755 3.189849 0.000000 3.264298 4.291885 1.272423 6.858273 8.753394 3.978079 4.881018 2.412411 8.416031 1.370156 5.941774 4.822023 1.547999 7.315530 3.719658 2.589778 0.000000 8.387403 5.458946 7.223684 1.400964 1.250717 11.503724 12.320764 5.568325 2.407857 8.971326 2.589822 3.325601 6.964773 1.529518 4.760268 7.872646 7.654255 0.000000 4.726955 6.636028 2.798884 9.018545 10.932971 2.422784 2.456759 4.871662 10.777969 1.463950 8.325239 7.251938 3.850819 9.693371 6.168830 4.422937 2.460396 9.902434 0.000000 5.601119 7.670830 4.297427 10.483545 12.347459 1.405672 1.244725 6.150616 12.051199 2.486870 9.606150 8.578995 4.948273 11.028798 7.380647 5.252051 3.770368 11.315950 1.517672 0.000000 6.670353 2.530112 6.400972 4.005383 4.444021 9.576555 10.959843 3.965557 2.564333 7.347279 1.105758 2.155988 4.998658 2.157091 2.637551 5.612857 6.222094 3.488024 8.615129 9.793728 0.000000 7.023586 3.312038 5.745857 3.091643 3.631118 9.348931 10.432919 3.827183 2.828461 6.997848 1.105105 2.199677 4.954070 2.186959 2.893066 5.988696 5.825205 2.755358 8.084916 9.354475 1.770500 0.000000 5.330960 3.352206 4.280154 2.407476 4.350965 8.575223 9.426971 2.557757 4.345784 6.004396 2.198454 1.102651 4.012594 2.978013 2.190672 4.919495 4.650637 3.152522 6.973221 8.388901 3.081937 2.521755 0.000000 5.110974 2.874015 5.345454 3.296537 4.824449 9.125362 10.277233 3.042133 4.016734 6.693406 2.172709 1.110345 4.373661 2.760229 2.140083 4.767238 5.409953 3.588224 7.844902 9.155984 2.560782 3.098407 1.775821 0.000000 3.834164 2.652901 3.176637 6.703375 8.209260 4.751282 6.314514 2.104360 7.260069 2.768467 4.894491 4.135414 1.111598 6.424592 2.690906 2.148520 2.186964 7.117763 4.175059 5.100423 4.830098 4.787335 4.437547 4.794844 0.000000 7.461691 4.505197 7.311540 2.691222 3.080841 11.248598 12.358633 5.131381 2.170639 8.793437 2.168002 2.678903 6.489507 1.122916 4.052725 7.016047 7.492832 2.111786 9.911568 11.255429 2.607477 3.072869 3.086295 2.353049 6.700758 0.000000 3.650717 3.248475 2.110423 4.538076 6.532226 6.362193 7.180477 1.028743 6.371740 3.767531 3.938934 2.649077 2.112879 5.127043 2.119278 3.224353 2.399226 5.385289 4.724008 6.133452 4.466381 4.001020 2.291618 3.245511 2.853647 5.232444 0.000000 2.484777 2.549275 4.442438 7.188240 8.778847 5.739879 7.505139 2.710706 7.489253 4.083295 5.278542 4.260475 2.169771 6.606949 2.887714 1.100400 3.520804 7.570622 5.483164 6.282415 5.001551 5.678130 4.836239 4.334397 2.481100 6.486918 3.607125 0.000000 2.419159 3.972096 4.068750 8.358171 10.071709 4.031521 5.907692 3.458411 8.988688 2.858067 6.654768 5.599356 2.208574 8.071840 4.155288 1.103340 2.902766 8.881896 4.170026 4.699144 6.477197 6.847814 5.952581 5.839405 2.472261 8.050314 4.144495 1.789001 0.000000 9.815246 6.075482 9.067254 3.861066 2.297517 12.842667 13.953245 7.018147 1.020972 10.469366 3.356006 4.688690 8.268400 2.119756 5.874276 9.024526 9.239250 2.471275 11.566988 12.870644 3.566150 3.559765 5.021809 4.833311 8.174443 2.751009 7.141155 8.475936 9.955997 0.000000 8.943514 4.966345 8.730413 4.515879 3.717613 12.085499 13.434795 6.376766 1.018290 9.839894 2.837389 4.160077 7.496099 2.120138 5.070695 8.041023 8.678065 3.341260 11.072489 12.283986 2.513325 3.335772 4.847128 4.187946 7.336814 2.514198 6.734075 7.343916 8.920406 1.735792 0.000000 3.829522 5.209344 3.238997 8.800453 10.556814 2.131230 3.818544 4.045406 9.880736 1.022095 7.452100 6.470086 2.645603 8.933006 5.107701 2.873402 2.099697 9.459151 2.135945 2.574083 7.484111 7.320217 6.521197 7.009762 2.692876 9.125605 4.365314 3.815033 2.329906 10.770417 9.996861 0.000000 4.480735 7.006895 2.778834 9.003758 11.049321 3.152120 2.773908 5.047042 11.040794 2.124888 8.579589 7.374568 4.195027 9.860029 6.409401 4.628586 2.756151 9.998610 1.107640 2.140167 8.944805 8.427749 7.005458 7.862769 4.760489 9.981265 4.756689 5.721996 4.495929 11.810427 11.364925 2.869695 0.000000 5.537676 6.903772 2.804025 8.798854 10.641734 3.174023 2.754219 5.082099 10.675860 2.128164 8.280344 7.314486 4.247178 9.615213 6.352836 5.118894 2.792879 9.690804 1.106892 2.139109 8.655449 7.910481 6.933433 8.017834 4.465220 9.932825 4.807469 6.128995 4.984330 11.404910 11.050994 2.890776 1.762270 0.000000 1.385603 4.035388 3.755710 6.412216 8.444766 6.494160 7.582412 2.775677 7.861696 4.429199 5.624614 4.142640 2.976944 6.622640 3.447250 2.443185 3.527979 7.203552 5.419300 6.525292 5.808997 6.151093 4.222674 3.923399 3.994967 6.253657 2.946108 2.713584 3.356022 8.718431 7.945857 4.691884 5.135930 6.038112 0.000000 8.324893 6.331230 6.676539 0.996047 2.378395 11.334876 11.796892 5.682327 4.366608 8.738361 3.877312 3.948837 7.087763 3.298972 5.321350 8.106274 7.406216 1.962337 9.427812 10.915483 4.949120 3.876549 3.216476 4.245559 7.438761 3.566426 5.153008 8.049101 9.126193 4.366408 5.283058 9.404817 9.369226 9.123086 7.116022 0.000000 6.242164 8.167671 5.825519 11.785974 13.537454 0.994314 2.425017 7.118428 12.885756 3.609156 10.486934 9.547405 5.722539 11.985664 8.175582 5.667769 4.972109 12.476696 3.291969 1.981543 10.475641 10.278239 9.560679 10.078548 5.646381 12.203340 7.353767 6.545154 4.796586 13.770803 12.980220 3.079478 3.942637 3.962700 7.377341 12.323415 0.000000 C10H17N3O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.18849999999986 AuxInfo=1/0/N:11,12,19,16,14,13,15,20,17,18,9,10,8,2,6,7,3,4,5,1/CRV:7.3,8.3,9.3,10.3,14.1,16.1,17.1,19.1/rA:37SO1O1OO1OO1NNNCCCCC3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s8;s9s11;s2s8s12;s1s13;s3s10s13;s4s5s14;s10;s6s7s19;s11;s11;s12;s12;s13;s14;s8;s16;s16;s9;s9;s10;s19;s19;s1;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5976427 0.0932339 0.0882019 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= 12561 NPrTT= 63305 LenC2= 9891 LenP2D= 30611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.46D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 225 225 226 226 226 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1403.14823478427 -1402.77148045391 0.376754330357 -1403.46619458701 -0.694714133101 -1403.40988884847 0.056305738539 -1403.61683899058 -0.206950142107 -1403.67086421756 -0.054025226983 -1403.67433672908 -0.003472511523 -1403.67481223580 -0.000475506714 -1403.67486184310 -0.000049607305 -1403.67486561798 -0.000003774880 -1403.67492516549 -0.000059547508 -1403.67492497107 0.000000194423 -1403.67492534049 -0.000000369422 -1403.67492547089 -0.000000130401 -1403.67492550981 -0.000000038924 -1403.67492551089 -0.000000001078 -1403.67492551098 -0.000000000093 -1403.67492551103 -0.000000000043 -1403.67492551 18 1.398109581909e+03 -6.618562988676e+03 2.158338071667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655342. IVT= 198104 IEndB= 198104 NGot= 4160749568 MDV= 3728268559 LenX= 3728268559 LenY= 3728209554 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468330. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.34D+02 5.14D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.31D+02 3.46D+00. 111 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 2.74D-01 9.33D-02. 111 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.24D-04 1.10D-03. 85 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.21D-08 1.43D-05. 9 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.54D-12 9.55D-08. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 4.04D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 540 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.863 -2.133 138.733 -3.798 -15.818 137.059 314.448 -8.105 245.926 -10.666 -53.244 262.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1858.300S 2017-04-13T03:00:02.000+02:00 -88.08415 -18.84646 -18.82236 -18.79826 -18.77808 -18.75974 -18.73524 -14.05429 -14.03111 -13.97367 -10.07336 -10.04581 -10.02592 -10.00396 -9.97920 -9.97294 -9.95814 -9.94407 -9.90765 -9.90251 -7.68614 -5.70933 -5.70488 -5.69457 -1.05027 -1.02862 -0.97556 -0.97156 -0.94825 -0.94791 -0.87575 -0.85313 -0.81326 -0.74742 -0.71733 -0.71343 -0.67228 -0.64933 -0.60249 -0.59873 -0.58396 -0.55995 -0.53763 -0.52811 -0.51641 -0.47948 -0.46660 -0.46568 -0.44743 -0.44228 -0.43434 -0.43363 -0.42732 -0.42072 -0.41498 -0.40496 -0.40108 -0.39603 -0.39004 -0.38141 -0.37518 -0.36459 -0.35969 -0.35551 -0.34362 -0.34065 -0.33319 -0.32468 -0.31205 -0.30966 -0.29905 -0.29233 -0.28675 -0.26657 -0.24630 -0.24482 -0.23477 -0.22797 -0.20942 -0.20352 -0.17898 -0.08094 -0.06070 -0.04862 -0.02827 0.00039 0.00518 0.01312 0.02796 0.04777 0.06815 0.07220 0.08136 0.08857 0.10523 0.10897 0.11295 0.11732 0.12341 0.12452 0.13738 0.14074 0.14701 0.15677 0.16414 0.16879 0.17609 0.18069 0.18147 0.18393 0.18639 0.20645 0.20687 0.22023 0.22268 0.23380 0.23955 0.24672 0.26077 0.26537 0.27239 0.27839 0.28276 0.28911 0.29770 0.30199 0.30910 0.32521 0.32660 0.33919 0.35148 0.35431 0.36385 0.36898 0.38643 0.38932 0.39182 0.39839 0.41237 0.42320 0.42936 0.44597 0.45227 0.46451 0.46864 0.47536 0.48060 0.49212 0.49743 0.50229 0.51723 0.53044 0.54148 0.55161 0.55811 0.56149 0.57305 0.57486 0.59098 0.61240 0.61809 0.62768 0.63423 0.64546 0.66068 0.66171 0.68696 0.70874 0.72614 0.74189 0.75823 0.76655 0.77470 0.78182 0.79217 0.79469 0.80355 0.82546 0.83312 0.84256 0.85358 0.86315 0.86824 0.89044 0.89400 0.89955 0.91019 0.92442 0.94455 0.96954 0.98706 1.00921 1.01724 1.02949 1.04866 1.05909 1.07130 1.09086 1.10414 1.12304 1.14140 1.17194 1.18215 1.21098 1.21626 1.24819 1.29064 1.33926 1.38978 1.43151 1.44704 1.49186 1.55469 1.58118 1.64234 1.66638 1.68565 1.71070 5.12760 5.14732 5.15341 7.33093 22.35003 22.36457 22.41257 22.44205 22.54666 22.57046 22.57544 22.60970 22.63465 22.67095 31.47425 31.48734 31.50492 41.41030 41.44225 41.49544 41.51784 41.53404 41.56722 191.55594 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O O O N N N 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 H H -0.015644 -0.282576 -0.283102 -0.418089 -0.240376 -0.452838 -0.208499 -0.405708 -0.654456 -0.371948 -0.369590 -0.553358 -0.176697 -0.095671 0.243460 -0.712628 0.240100 0.166135 -0.385304 0.183068 0.249578 0.227056 0.261091 0.218394 0.274733 0.208723 0.351077 0.328353 0.252139 0.315386 0.280299 0.360075 0.288177 0.282137 0.112907 0.384597 0.399000 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O O O N N N C C C C C C C C C C 0.097263 -0.282576 -0.283102 -0.033491 -0.240376 -0.053838 -0.208499 -0.054631 -0.058770 -0.011873 0.107044 -0.073873 0.098035 0.113052 0.243460 -0.132136 0.240100 0.166135 0.185010 0.183068 0.00000 -7.67727757e-01 3.87147744e-01 -1.59408246e-01 2.17863156e+02 -2.13339168e+00 1.38732944e+02 -3.79791270e+00 -1.58179451e+01 1.37059068e+02 -11.0447 -5.4176 -2.6708 -0.0016 -0.0007 0.0009 13.3530 19.0933 21.3017 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 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|A|A|A|A|A|A|A|A|A|A|A|A 13.2467 18.8086 20.8466 35.6242 40.1137 41.8112 56.1956 58.2354 68.2275 92.9730 113.2621 127.1611 151.5409 166.8971 179.1888 192.7618 195.9488 224.7208 232.8071 267.7897 280.4638 306.8623 318.3087 342.7961 394.8395 423.7879 441.4148 485.4235 493.4578 509.0689 541.8610 546.2904 567.1715 581.4086 605.0904 610.9672 633.9747 638.3536 650.4638 685.2269 702.9727 717.0061 725.9481 769.9860 788.7637 820.3936 834.8093 911.5163 924.3212 954.1249 978.9067 980.1146 1020.8408 1036.7587 1052.9075 1062.0168 1078.2733 1095.2698 1119.3438 1137.8076 1144.9973 1175.2587 1193.6072 1214.1280 1226.0942 1227.8559 1238.4411 1259.2450 1268.2120 1283.4412 1297.2053 1307.3313 1318.8838 1327.7061 1340.2076 1355.1859 1379.4290 1448.6123 1451.4207 1457.7564 1465.1197 1471.3810 1502.0369 1592.5202 1599.5161 1618.6827 1664.0597 1689.6534 2435.9660 2824.0875 2959.9800 2975.0555 2996.9224 3010.0497 3037.3380 3042.0749 3059.7942 3082.4271 3118.4194 3451.6845 3507.1663 3514.7979 3536.0700 3548.7580 3661.3832 8.0705 6.3838 5.7755 9.5534 8.1891 9.4643 8.3363 4.4863 5.4361 7.3546 3.1427 4.8361 4.0781 2.4639 2.6074 1.4316 3.5212 5.2872 1.4225 4.4345 4.0858 6.3024 3.0479 3.6486 4.0487 1.5820 2.6411 2.9758 2.3291 4.5131 4.2681 3.6330 3.4088 3.3314 1.3911 1.9895 2.6193 3.3017 1.4758 3.1683 1.1889 2.2484 1.6351 2.7005 3.1560 2.0141 3.3732 4.8673 2.6122 2.9417 2.0332 2.1589 2.1586 2.8576 3.1668 2.9072 2.1253 3.0403 1.7739 1.6280 1.2470 1.5547 2.0984 1.0867 1.6098 1.7385 1.2945 1.2085 1.6297 1.3159 1.6277 1.8849 1.3289 1.3027 1.6369 1.7396 1.8328 1.1079 1.1030 1.0809 2.3353 1.0942 2.1958 7.9048 1.3227 6.5840 3.8480 9.3298 1.0378 1.0788 1.0814 1.0660 1.0604 1.0603 1.0995 1.0599 1.0960 1.1012 1.1051 1.0777 1.0638 1.0451 1.0646 1.0783 1.1011 0.0008 0.0013 0.0015 0.0071 0.0078 0.0097 0.0155 0.0090 0.0149 0.0375 0.0238 0.0461 0.0552 0.0404 0.0493 0.0313 0.0797 0.1573 0.0454 0.1874 0.1894 0.3497 0.1820 0.2526 0.3719 0.1674 0.3032 0.4131 0.3342 0.6891 0.7383 0.6388 0.6461 0.6635 0.3001 0.4376 0.6203 0.7927 0.3679 0.8765 0.3461 0.6810 0.5077 0.9433 1.1569 0.7987 1.3850 2.3827 1.3149 1.5778 1.1479 1.2219 1.3253 1.8097 2.0685 1.9319 1.4559 2.1489 1.3095 1.2418 0.9632 1.2652 1.7614 0.9438 1.4258 1.5443 1.1698 1.1291 1.5444 1.2771 1.6137 1.8980 1.3619 1.3530 1.7323 1.8824 2.0547 1.3698 1.3691 1.3533 2.9535 1.3958 2.9187 11.8117 1.9938 10.1640 6.2780 15.6935 3.6283 5.0692 5.5821 5.5590 5.6113 5.6603 5.9764 5.7790 6.0458 6.1645 6.3314 7.5649 7.7095 7.6072 7.8426 8.0009 8.6966 0.2041 0.2138 0.5426 1.7918 0.2308 3.2166 4.2530 1.6161 1.4603 5.7431 2.8413 9.7688 4.6008 3.0215 9.2067 24.8240 4.5840 9.3499 20.6310 4.9579 1.9333 1.6088 30.8670 10.7261 39.5078 178.6968 67.2969 44.7450 24.9953 14.0097 45.7524 8.6215 12.1572 8.7251 9.9725 75.2295 68.5382 6.8082 217.5824 36.8579 116.0160 7.7516 8.0655 20.3953 1.6887 3.6203 25.5281 17.3347 16.8126 24.8312 1.5821 3.4810 3.9645 1.4689 207.2010 53.4104 230.6665 18.5378 4.0892 0.4546 4.2093 13.4116 7.3840 0.0940 17.2417 2.4961 8.3189 9.7969 11.1798 29.5365 15.8351 45.1960 18.1720 3.3736 14.4486 23.6627 1.5817 43.2544 18.3056 16.5319 793.7520 19.2466 194.0295 198.4786 182.1391 74.8468 177.7028 265.2570 14.2359 71.3969 18.2920 13.1033 21.9130 16.5881 3.1958 22.0083 3.1964 26.2646 4.4642 121.8206 26.6042 14.4317 36.1463 75.3310 16.6839 16 8 8 8 8 8 8 7 7 7 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 1 1 0.04 -0.11 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