Gaussian 09 GINC-KIMIK2033 CBGUSER 000234629 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.22809999999987 0 1 AuxInfo=1/0/N:18,19,13,14,15,16,17,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15,16,17)(18,19)/CRV:8.2,9.2,12.1,13.1,14.1,15.1,16.1,17.1/rA:35SSO1O1O1O1O1O1NNN2N2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s13;s13;s1s14;s2s15;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23729.inp" -scrdir="/scratch/" chk=000234629.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 000234629 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 32 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 7 8 9 9 10 10 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 3 4 9 16 5 6 10 17 11 12 11 18 12 19 14 15 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 35 1.4347 1.4408 1.7707 1.7503 1.4347 1.4408 1.7707 1.7503 1.1937 1.1937 1.3365 1.4844 1.3365 1.4844 1.536 1.536 1.108 1.108 1.5306 1.1126 1.1125 1.5306 1.1125 1.1126 1.1121 1.1148 1.1148 1.1121 1.1041 1.1055 1.1062 1.1041 1.1055 1.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 3 3 3 4 4 9 5 5 5 6 6 10 1 1 11 2 2 12 7 8 14 14 14 15 15 20 13 13 13 16 16 22 13 13 13 17 17 24 1 1 1 14 14 26 2 2 2 15 15 28 9 9 9 30 30 31 10 10 10 33 33 34 1 1 1 1 1 1 2 2 2 2 2 2 9 9 9 10 10 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 9 16 9 16 16 6 10 17 10 17 17 11 18 18 12 19 19 9 10 15 20 21 20 21 21 16 22 23 22 23 23 17 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 120.0605 107.0939 110.5324 104.1199 110.3336 103.0665 120.0602 107.0941 110.5325 104.12 110.3341 103.0658 117.339 117.7094 124.761 117.3392 117.7091 124.7609 120.5515 120.551 110.9317 109.9504 110.0125 110.0129 109.9502 105.8608 111.132 109.5377 109.4283 110.1415 110.1963 106.2841 111.1321 109.428 109.5382 110.1968 110.1411 106.2836 109.969 112.055 111.7665 109.6984 109.6584 103.5136 109.9698 111.7659 112.0559 109.6588 109.6983 103.5121 110.9559 110.7915 110.5134 107.5491 108.7496 108.1777 110.9556 110.7916 110.5134 107.5491 108.7497 108.1777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 16 16 3 3 3 4 4 4 9 9 9 5 5 6 6 17 17 5 5 5 6 6 6 10 10 10 1 18 1 1 1 11 11 11 2 19 2 2 2 12 12 12 15 15 15 20 20 20 21 21 21 14 14 14 20 20 20 21 21 21 13 13 13 22 22 22 23 23 23 13 13 13 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 11 11 18 18 18 18 18 18 12 12 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 18 11 18 11 18 14 26 27 14 26 27 14 26 27 12 19 12 19 12 19 15 28 29 15 28 29 15 28 29 7 7 30 31 32 30 31 32 8 8 33 34 35 33 34 35 16 22 23 16 22 23 16 22 23 17 24 25 17 24 25 17 24 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 -79.9017 95.3239 151.9463 -32.8281 36.7185 -148.0559 -69.2465 168.4666 52.7925 65.9261 -56.3608 -172.035 176.6023 54.3154 -61.3587 -79.896 95.3262 151.9521 -32.8257 36.724 -148.0538 -69.2661 52.7736 168.4461 65.9066 -172.0537 -56.3812 176.5828 -61.3775 54.295 176.608 1.754 -79.2269 161.3809 41.49 95.6097 -23.7825 -143.6734 176.6073 1.757 -79.2219 161.3859 41.4949 95.611 -23.7812 -143.6722 179.462 57.5324 -58.6135 -58.6238 179.4466 63.3007 57.5849 -64.3447 179.5094 179.4555 -58.6194 57.526 57.5778 179.5029 -64.3517 -58.631 63.2941 179.4395 179.4491 -56.8788 56.1665 -58.9734 64.6987 177.7441 57.9725 -178.3554 -65.31 179.4451 56.1625 -56.8813 57.9685 -65.3141 -178.3579 -58.9769 177.7405 64.6967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 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= 11935 NPrTT= 59098 LenC2= 8924 LenP2D= 27189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.12D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00071 0.00171 0.00281 0.00302 0.00312 0.00363 0.00381 0.00384 0.00578 0.00657 0.00741 0.03594 0.03685 0.03768 0.03793 0.03933 0.04025 0.04351 0.04376 0.04557 0.04843 0.04889 0.04934 0.07310 0.07337 0.07604 0.07639 0.07680 0.07848 0.07937 0.08090 0.08201 0.08236 0.08510 0.09366 0.09580 0.11539 0.11585 0.11779 0.11863 0.11922 0.11959 0.12255 0.14540 0.15634 0.15803 0.15992 0.16012 0.16041 0.16288 0.16733 0.17201 0.18445 0.21678 0.21893 0.21916 0.22752 0.23278 0.23745 0.24901 0.25045 0.25049 0.25226 0.25873 0.27883 0.28591 0.28880 0.29135 0.29408 0.29940 0.30246 0.32101 0.32240 0.32331 0.32337 0.32347 0.32376 0.32381 0.32758 0.32823 0.32857 0.33011 0.33079 0.33087 0.33106 0.33241 0.33283 0.34103 0.34177 0.39697 0.51168 0.53316 0.58130 0.94134 1.00164 1.01610 1.03039 1.08244 RFO step: Lambda=-7.50886730D-08. 1 2 3 0.00145890 0.00000132 0.00000000 0.00000035 0.00000005 0.00000005 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 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 A61 A62 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 3.05643 3.06692 3.68284 3.68354 3.05656 3.06673 3.68265 3.68467 2.43311 2.43313 2.60836 2.78380 2.60829 2.78385 2.93341 2.93345 2.09382 2.09379 2.88553 2.09009 2.09016 2.88540 2.09024 2.09007 2.08222 2.08224 2.08219 2.08220 2.08643 2.08640 2.08538 2.08644 2.08638 2.08537 2.09913 1.92853 1.90752 1.79970 1.94853 1.74427 2.09913 1.92853 1.90743 1.79955 1.94880 1.74425 1.98826 2.08263 2.20699 1.98819 2.08293 2.20680 1.97115 1.97095 1.92924 1.91240 1.91955 1.91952 1.91239 1.86985 1.91828 1.91245 1.91275 1.92903 1.91356 1.87731 1.91831 1.91264 1.91250 1.91348 1.92913 1.87732 1.90536 1.78706 1.78811 2.00855 1.99474 1.95307 1.90506 1.78774 1.78694 1.99492 2.00883 1.95324 1.93187 1.91105 1.87461 1.90176 1.92964 1.91477 1.93174 1.91099 1.87485 1.90172 1.92965 1.91476 -1.24795 1.79025 2.77036 -0.47462 0.76028 -2.48470 -0.77103 -2.90735 1.34984 1.59425 -0.54208 -2.56807 -2.79518 1.35168 -0.67431 -1.25049 1.78802 2.76793 -0.47674 0.75762 -2.48705 -0.77324 1.34750 -2.90969 1.59218 -2.57026 -0.54426 -2.79735 -0.67661 1.34939 3.06508 0.03559 -1.91229 2.27399 0.19579 1.11174 -0.98516 -3.06336 3.06562 0.03575 -1.91297 2.27349 0.19520 1.11144 -0.98529 -3.06358 3.14027 1.01725 -1.03887 -1.02474 3.13543 1.07931 1.02629 -1.09672 3.13034 3.13988 -1.03941 1.01669 1.02592 3.12981 -1.09727 -1.02509 1.07880 3.13491 3.04817 -1.23788 1.05786 -1.12193 0.87520 -3.11224 0.94462 2.94175 -1.04569 3.04603 1.05626 -1.24021 0.94265 -1.04712 2.93959 -1.12392 -3.11369 0.87303 -0.00003 -0.00005 0.00003 -0.00001 -0.00006 -0.00001 0.00005 -0.00009 0.00003 0.00005 0.00001 0.00001 0.00004 -0.00001 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00007 0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00024 0.00004 -0.00007 -0.00003 0.00028 -0.00014 0.00000 -0.00002 0.00018 -0.00002 0.00021 -0.00006 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 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0.00027 -0.00004 -0.00008 -0.00006 -0.00004 -0.00008 -0.00006 -0.00008 -0.00012 -0.00010 -0.00008 -0.00001 -0.00008 -0.00007 0.00001 -0.00006 -0.00004 0.00003 -0.00004 -0.00025 -0.00017 -0.00028 -0.00017 -0.00009 -0.00020 -0.00020 -0.00012 -0.00023 0.00075 0.00060 0.00080 0.00070 0.00055 0.00075 0.00074 0.00059 0.00080 -0.00002 -0.00005 0.00000 -0.00010 -0.00005 -0.00001 0.00004 -0.00039 0.00003 0.00004 -0.00004 0.00004 0.00001 0.00001 0.00004 0.00003 -0.00002 0.00000 -0.00004 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00007 0.00003 0.00002 -0.00005 0.00002 -0.00014 0.00005 0.00005 0.00000 0.00004 -0.00003 -0.00015 -0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00003 -0.00015 0.00013 0.00002 0.00002 -0.00004 -0.00003 0.00000 0.00003 -0.00005 -0.00006 0.00002 0.00003 0.00002 0.00005 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 0.00010 0.00004 -0.00007 -0.00009 -0.00003 0.00003 0.00009 0.00008 0.00000 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-0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00007 -0.00008 0.00009 0.00004 0.00002 -0.00020 0.00001 0.00004 0.00009 0.00008 -0.00009 -0.00015 0.00018 0.00001 -0.00013 0.00012 0.00003 -0.00013 -0.00029 0.00011 0.00007 -0.00002 -0.00003 -0.00004 0.00000 0.00001 -0.00009 0.00001 -0.00001 0.00004 0.00004 0.00001 -0.00010 0.00004 0.00000 0.00004 0.00001 0.00002 0.00017 -0.00009 -0.00011 0.00002 -0.00002 0.00002 0.00016 0.00007 0.00003 -0.00002 -0.00014 -0.00004 -0.00001 -0.00001 0.00009 -0.00006 -0.00005 0.00004 0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00000 -0.00063 -0.00014 -0.00069 -0.00020 -0.00065 -0.00017 0.00016 0.00010 0.00015 0.00035 0.00030 0.00035 0.00030 0.00025 0.00030 -0.00025 -0.00008 -0.00034 -0.00017 -0.00021 -0.00004 -0.00132 -0.00124 -0.00125 -0.00131 -0.00123 -0.00124 -0.00133 -0.00124 -0.00125 0.00019 -0.00035 -0.00010 -0.00001 -0.00010 0.00048 0.00057 0.00047 0.00016 -0.00004 -0.00021 -0.00018 -0.00020 0.00001 0.00003 0.00001 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00006 -0.00007 -0.00008 0.00016 0.00018 0.00022 0.00017 0.00018 0.00022 0.00017 0.00019 0.00023 -0.00005 -0.00005 -0.00002 -0.00007 -0.00006 -0.00003 -0.00001 0.00000 0.00003 0.00094 0.00076 0.00100 0.00093 0.00075 0.00099 0.00088 0.00070 0.00094 3.05637 3.06682 3.68308 3.68348 3.05645 3.06669 3.68297 3.68414 2.43314 2.43315 2.60850 2.78383 2.60851 2.78380 2.93345 2.93346 2.09382 2.09378 2.88547 2.09008 2.09016 2.88542 2.09023 2.09007 2.08222 2.08225 2.08218 2.08221 2.08644 2.08641 2.08538 2.08645 2.08639 2.08537 2.09920 1.92846 1.90762 1.79974 1.94854 1.74408 2.09914 1.92857 1.90752 1.79963 1.94870 1.74410 1.98844 2.08264 2.20686 1.98831 2.08296 2.20667 1.97086 1.97106 1.92931 1.91238 1.91952 1.91948 1.91239 1.86986 1.91819 1.91247 1.91274 1.92908 1.91359 1.87732 1.91821 1.91268 1.91250 1.91352 1.92914 1.87734 1.90552 1.78697 1.78800 2.00857 1.99472 1.95309 1.90522 1.78781 1.78697 1.99489 2.00868 1.95319 1.93186 1.91104 1.87471 1.90170 1.92959 1.91481 1.93175 1.91102 1.87487 1.90167 1.92964 1.91476 -1.24858 1.79011 2.76967 -0.47483 0.75963 -2.48487 -0.77087 -2.90725 1.35000 1.59460 -0.54178 -2.56772 -2.79488 1.35193 -0.67401 -1.25075 1.78795 2.76759 -0.47691 0.75740 -2.48709 -0.77456 1.34626 -2.91094 1.59087 -2.57149 -0.54550 -2.79867 -0.67785 1.34814 3.06527 0.03524 -1.91239 2.27399 0.19569 1.11222 -0.98460 -3.06289 3.06578 0.03571 -1.91318 2.27331 0.19500 1.11144 -0.98525 -3.06357 3.14024 1.01722 -1.03892 -1.02478 3.13539 1.07924 1.02623 -1.09679 3.13026 3.14005 -1.03923 1.01691 1.02609 3.13000 -1.09705 -1.02491 1.07899 3.13514 3.04812 -1.23793 1.05784 -1.12199 0.87514 -3.11227 0.94461 2.94175 -1.04566 3.04697 1.05702 -1.23921 0.94357 -1.04637 2.94058 -1.12304 -3.11299 0.87396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000016 0.005146 0.001459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.674563e-08 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 1 1 1 1 2 2 2 2 7 8 9 9 10 10 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 3 4 9 16 5 6 10 17 11 12 11 18 12 19 14 15 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 35 1.6174 1.6229 1.9489 1.9492 1.6175 1.6228 1.9488 1.9498 1.2875 1.2876 1.3803 1.4731 1.3802 1.4731 1.5523 1.5523 1.108 1.108 1.527 1.106 1.1061 1.5269 1.1061 1.106 1.1019 1.1019 1.1018 1.1019 1.1041 1.1041 1.1035 1.1041 1.1041 1.1035 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 3 3 3 4 4 9 5 5 5 6 6 10 1 1 11 2 2 12 7 8 14 14 14 15 15 20 13 13 13 16 16 22 13 13 13 17 17 24 1 1 1 14 14 26 2 2 2 15 15 28 9 9 9 30 30 31 10 10 10 33 33 34 1 1 1 1 1 1 2 2 2 2 2 2 9 9 9 10 10 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 9 16 9 16 16 6 10 17 10 17 17 11 18 18 12 19 19 9 10 15 20 21 20 21 21 16 22 23 22 23 23 17 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 120.2714 110.4969 109.2931 103.1154 111.6424 99.9395 120.2711 110.4966 109.2879 103.1064 111.6579 99.9381 113.9191 119.3258 126.4514 113.915 119.3429 126.4402 112.9383 112.9269 110.5373 109.5722 109.9819 109.9802 109.5719 107.1344 109.9093 109.5754 109.5923 110.5254 109.6388 107.5622 109.911 109.5861 109.5784 109.6342 110.5311 107.5626 109.1688 102.3911 102.4511 115.0812 114.2901 111.9027 109.1521 102.43 102.3842 114.3004 115.0974 111.9123 110.6881 109.4952 107.4073 108.9628 110.5601 109.7085 110.6804 109.4919 107.4212 108.9603 110.5607 109.7078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 16 16 3 3 3 4 4 4 9 9 9 5 5 6 6 17 17 5 5 5 6 6 6 10 10 10 1 18 1 1 1 11 11 11 2 19 2 2 2 12 12 12 15 15 15 20 20 20 21 21 21 14 14 14 20 20 20 21 21 21 13 13 13 22 22 22 23 23 23 13 13 13 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 11 11 18 18 18 18 18 18 12 12 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 11 18 11 18 11 18 14 26 27 14 26 27 14 26 27 12 19 12 19 12 19 15 28 29 15 28 29 15 28 29 7 7 30 31 32 30 31 32 8 8 33 34 35 33 34 35 16 22 23 16 22 23 16 22 23 17 24 25 17 24 25 17 24 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 -71.502 102.5739 158.7301 -27.194 43.561 -142.3631 -44.1765 -166.579 77.3403 91.3436 -31.0589 -147.1396 -160.1521 77.4454 -38.6353 -71.648 102.4463 158.5908 -27.315 43.4083 -142.4974 -44.3034 77.206 -166.7128 91.2255 -147.2651 -31.1839 -160.2761 -38.7667 77.3145 175.616 2.0391 -109.5663 130.2902 11.2182 63.6978 -56.4457 -175.5178 175.6472 2.0484 -109.6051 130.2615 11.1841 63.6806 -56.4528 -175.5302 179.9241 58.2844 -59.5231 -58.7131 179.6471 61.8397 58.8023 -62.8374 179.3551 179.9019 -59.5539 58.2521 58.7809 179.3251 -62.8689 -58.7333 61.8109 179.6169 174.6475 -70.9256 60.6109 -64.2818 50.1451 -178.3184 54.1228 168.5497 -59.9138 174.5249 60.5194 -71.0586 54.0097 -59.9957 168.4263 -64.3959 -178.4014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.22809999999987 AuxInfo=1/0/N:18,19,13,14,15,16,17,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15,16,17)(18,19)/CRV:8.2,9.2,12.1,13.1,14.1,15.1,16.1,17.1/rA:35SSO1O1O1O1O1O1NNN2N2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s13;s13;s1s14;s2s15;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.901407 0.000000 1.434691 8.159092 0.000000 1.440820 8.114245 2.491026 0.000000 8.159372 1.434688 8.549101 8.118400 0.000000 8.113994 1.440819 8.117852 8.431607 2.491020 0.000000 3.789076 10.466595 4.320037 4.703287 10.941010 10.805692 0.000000 10.466698 3.789070 10.940803 10.806070 4.319993 4.703295 12.093741 0.000000 1.770737 9.304874 2.585987 2.540919 9.607416 9.605821 2.198379 11.480892 0.000000 9.304837 1.770741 9.607064 9.606072 2.585991 2.540923 11.480715 2.198364 10.563557 0.000000 2.663732 9.396892 3.254852 3.711559 9.856429 9.703960 1.193652 11.240240 1.336498 10.491416 0.000000 9.397003 2.663731 9.856248 9.704332 3.254805 3.711577 11.240257 1.193650 10.491596 1.336489 10.330136 0.000000 4.082408 4.082409 4.596005 4.579261 4.596120 4.579168 6.400757 6.400806 5.283502 5.283477 5.325640 5.325697 0.000000 2.690013 5.218418 3.195663 3.162673 5.556306 5.516060 5.633900 7.888500 4.140743 6.623554 4.469742 6.781345 1.535983 0.000000 5.218414 2.690016 5.556056 5.516276 3.195864 3.162499 7.888415 5.633957 6.623583 4.140723 6.781248 4.469814 1.535982 2.530649 0.000000 1.750280 6.559903 2.623604 2.625271 6.936112 6.912742 4.116246 8.823531 2.756878 7.812074 2.966654 7.794779 2.529280 1.530634 3.891535 0.000000 6.559895 1.750277 6.935891 6.912918 2.623600 2.625275 8.823442 4.116264 7.812101 2.756865 7.794681 2.966678 2.529275 3.891529 1.530627 5.058533 0.000000 2.789834 10.519186 3.500221 2.916022 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AuxInfo=1/0/N:18,19,13,14,15,16,17,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15,16,17)(18,19)/CRV:8.2,9.2,12.1,13.1,14.1,15.1,16.1,17.1/rA:35SSO1O1O1O1O1O1NNN2N2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s13;s13;s1s14;s2s15;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.215042 0.000000 1.617392 8.163036 0.000000 1.622943 8.874675 2.810043 0.000000 8.162941 1.617463 8.126987 8.562561 0.000000 8.874644 1.622841 8.562649 9.723170 2.810013 0.000000 3.991627 10.606369 4.625083 5.012044 11.049793 11.064176 0.000000 10.605889 3.991416 11.049310 11.064138 4.626089 5.011211 12.398489 0.000000 1.948875 9.635960 2.936243 2.804901 9.782573 10.246934 2.224462 11.696247 0.000000 9.636191 1.948775 9.782820 10.247192 2.936209 2.804572 11.697390 2.224297 10.899095 0.000000 2.807951 9.460903 3.482662 4.010371 9.834740 9.950329 1.287548 11.431809 1.380283 10.635938 0.000000 9.460368 2.807775 9.834224 9.950216 3.483850 4.009570 11.431660 1.287559 10.634775 1.380250 10.408967 0.000000 4.258799 4.259029 4.639897 5.105900 4.639789 5.106361 6.472501 6.471635 5.453015 5.453413 5.309949 5.309009 0.000000 2.843549 5.387829 3.187903 3.708834 5.457886 6.138837 5.728277 7.896830 4.329090 6.801634 4.467569 6.705099 1.552295 0.000000 5.387773 2.843725 5.457468 6.139444 3.189032 3.707984 7.896500 5.728552 6.801072 4.329612 6.704902 4.467803 1.552315 2.551469 0.000000 1.949244 6.721946 2.915272 2.960909 6.874541 7.488893 4.367049 8.799036 2.984810 7.954928 3.140258 7.696416 2.521018 1.526955 3.898237 0.000000 6.721785 1.949843 6.874658 7.488718 2.915744 2.961612 8.799408 4.365833 7.954386 2.985161 7.696887 3.138902 2.521006 3.898187 1.526889 5.042023 0.000000 2.963180 10.970317 3.907461 3.125684 11.010328 11.638604 2.757657 12.939737 1.473124 12.225372 2.547830 11.898861 6.791660 5.609261 8.128846 4.275795 9.310304 0.000000 10.971200 2.963363 11.011297 11.639172 3.906591 3.126339 12.942102 2.757179 12.226312 1.473149 11.901124 2.547698 6.792977 8.129832 5.610090 9.311659 4.277151 13.582102 0.000000 4.528335 4.603757 4.830539 5.620318 5.299665 5.208763 6.055190 6.682203 5.407602 5.670860 4.985943 5.585531 1.108004 2.188524 2.193801 2.750416 2.757285 6.823677 6.915185 0.000000 4.602812 4.527935 5.298937 5.206620 4.828437 5.620631 6.685388 6.054922 5.670912 5.408162 5.588450 4.985325 1.107984 2.193792 2.188524 2.757468 2.750577 6.913555 6.825153 1.782882 0.000000 3.055261 5.435439 3.457479 3.445297 5.177431 6.338666 6.455094 7.949254 4.781431 6.886288 5.188060 6.748463 2.187094 1.106026 2.773921 2.176967 4.187447 5.888000 8.245173 3.100697 2.544867 0.000000 2.944855 5.503781 2.694359 4.047545 5.627725 5.982071 5.792127 8.435400 4.462418 7.095964 4.526069 7.202914 2.187341 1.106064 2.784289 2.165691 4.193317 5.779238 8.321543 2.532390 3.104573 1.784638 0.000000 5.503437 2.943716 5.625959 5.982751 2.693918 4.044616 8.435702 5.794641 7.095710 4.463153 7.203155 4.528347 2.187311 2.784468 1.106108 4.193575 2.165607 8.320864 5.779379 3.104569 2.532133 2.547852 3.126660 0.000000 5.435776 3.056462 5.177572 6.340331 3.461171 3.444766 7.946989 6.454949 6.885263 4.781944 6.746589 5.188098 2.187143 2.773707 1.106015 4.187267 2.176973 8.244335 5.888843 2.545116 3.100708 3.094184 2.547448 1.784669 0.000000 2.436271 7.058074 3.752786 2.899041 7.128779 8.008955 4.609360 8.697873 3.210281 8.113231 3.517507 7.671540 2.921964 2.229825 4.337499 1.101863 5.345587 4.279458 9.526738 3.274733 2.720385 2.533198 3.117024 4.494430 4.850686 0.000000 2.437179 7.023006 3.189525 3.730750 7.405122 7.640233 3.656637 9.024097 2.825322 8.182301 2.488466 7.960694 2.827436 2.220347 4.269525 1.101873 5.242776 4.247964 9.480200 2.601671 3.150641 3.125505 2.564488 4.800904 4.460426 1.825932 0.000000 7.022090 2.437382 7.404465 7.638903 3.188476 3.731562 9.025143 3.656373 8.181429 2.826445 7.961646 2.487823 2.826840 4.269265 2.220391 5.242337 1.101846 9.478060 4.249946 3.149343 2.601223 4.460706 4.800468 2.565019 3.125570 5.320316 5.495551 0.000000 7.059318 2.436699 7.130723 8.009991 3.753370 2.900423 8.699107 4.605254 8.113855 3.209120 7.673008 3.513454 2.923261 4.338321 2.229954 5.346821 1.101855 9.526637 4.280158 2.721797 3.276643 4.851527 4.494695 3.116946 2.532785 5.747020 5.322084 1.826007 0.000000 3.615076 11.675473 4.165204 3.917563 11.747631 12.230725 2.854747 13.816146 2.130332 13.000403 2.912582 12.750376 7.547271 6.325556 8.836549 5.069848 10.046305 1.104092 14.321032 7.507084 7.778283 6.652239 6.330623 9.072081 8.837845 5.229422 4.934414 10.297295 10.201205 0.000000 3.751734 11.425069 4.875921 3.808773 11.516519 12.162743 2.721376 13.086261 2.115337 12.544542 2.850081 12.115304 7.185311 6.158473 8.610347 4.712397 9.683237 1.104075 13.918943 7.169352 7.165629 6.465965 6.465010 8.827845 8.830835 4.513143 4.607306 9.747311 9.878534 1.797286 0.000000 2.844495 10.934209 3.856359 2.451279 10.812217 11.682064 3.814948 12.949539 2.088194 12.232865 3.399176 11.889951 6.857251 5.568054 8.109473 4.362243 9.366119 1.103536 13.617116 7.063572 6.940121 5.636960 5.787507 8.154318 8.256349 4.272790 4.604940 9.507696 9.703320 1.814551 1.805142 0.000000 11.675366 3.615470 11.747940 12.230130 4.164376 3.919312 13.817508 2.853965 13.000248 2.130260 12.751668 2.912194 7.547517 8.836849 6.326091 10.046499 5.070480 14.319761 1.104097 7.778800 7.506752 8.838045 9.072655 6.330523 6.653581 10.199760 10.298263 4.934849 5.229500 15.090419 14.654968 14.291246 0.000000 11.426541 3.751640 11.517831 12.164053 4.875233 3.808335 13.089331 2.720806 12.546112 2.115310 12.118234 2.849893 7.187180 8.611752 6.159342 9.685322 4.713837 13.919605 1.104066 7.167394 7.172242 8.832401 8.828300 6.465682 6.465982 9.879780 9.749994 4.610277 4.513427 14.656959 14.195369 14.027724 1.797255 0.000000 10.936120 2.845068 10.814206 11.683423 3.854967 2.452871 12.953223 3.814580 12.235098 2.088390 11.893448 3.399244 6.859828 8.111161 5.569468 9.368610 4.364902 13.618564 1.103530 6.944005 7.066139 8.257097 8.155794 5.787105 5.638515 9.704464 9.511488 4.607932 4.275849 14.294039 14.028534 13.665105 1.814556 1.805123 0.000000 0.7015663 0.0739412 0.0720123 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= 223 223 223 224 225 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 59098 LenC2= 8738 LenP2D= 26336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.72D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1739.81712089359 -1740.06198992058 -0.244869026994 -1740.28633866682 -0.224348746233 -1738.41484934928 1.871489317539 -1740.72902427817 -2.314174928888 -1740.83413015313 -0.105105874967 -1740.87181291694 -0.037682763805 -1740.87437296650 -0.002560049561 -1740.87472561258 -0.000352646080 -1740.87473894290 -0.000013330322 -1740.87456811990 0.000170822998 -1740.87456782239 0.000000297511 -1740.87456828421 -0.000000461820 -1740.87456837187 -0.000000087656 -1740.87456843632 -0.000000064448 -1740.87456844343 -0.000000007111 -1740.87456844444 -0.000000001013 -1740.87456844442 0.000000000015 -1740.87456844450 -0.000000000079 -1740.87456844 19 1.738258107329e+03 -7.672918441166e+03 2.408342344288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51403526e-04 -5.91592332e-01 8.82733703e-03 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 16 16 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012705485 -0.136356113 -0.003957525 -0.012523377 -0.136177698 0.008075055 -0.028918689 0.096511122 0.173945300 0.003926698 0.099204250 -0.164828202 0.028836230 0.091275128 -0.176777140 -0.004091457 0.104102999 0.161750901 -0.094393606 -0.072206456 -0.012144661 0.094500433 -0.071698920 0.014335034 -0.052342007 -0.000670976 -0.037579452 0.052323050 0.000533925 0.037611281 0.111468989 0.040635175 0.038007895 -0.111519990 0.039342368 -0.039260157 0.000007375 -0.004978620 0.000077378 0.002694048 0.013722771 -0.000865630 -0.002730102 0.013756405 0.000441917 0.056548729 -0.054884150 0.008980716 -0.056471413 -0.055183413 -0.007329526 -0.006559178 0.004788025 -0.006919972 0.006555221 0.005014006 0.006809070 -0.000151545 0.000480071 0.001625719 0.000155281 0.000425086 -0.001636463 -0.000277391 -0.002439285 0.002100332 -0.000187038 -0.002381548 -0.001892291 0.000191109 -0.002335547 0.001961033 0.000280487 -0.002496545 -0.002028059 -0.008062170 0.008952883 -0.001058965 -0.008429982 0.010080805 -0.002966982 0.008415133 0.010159558 0.002668447 0.008049628 0.008993812 0.000793503 0.000451046 0.000486130 0.001006736 0.005015404 -0.002634523 0.003947287 0.002033741 -0.000795696 0.003810430 -0.000443098 0.000451389 -0.001020494 -0.005019859 -0.002760849 -0.003879611 -0.002037184 -0.000915569 -0.003802902 0.176777140 0.051117263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1741.05260243963 -1741.05273251216 -0.000130072535 -1741.05266908496 0.000063427201 -1741.05273564682 -0.000066561855 -1741.05273805622 -0.000002409401 -1741.05274135053 -0.000003294316 -1741.05274136969 -0.000000019154 -1741.05274125492 0.000000114764 -1741.05274155579 -0.000000300870 -1741.05274166677 -0.000000110979 -1741.05274167755 -0.000000010782 -1741.05274167782 -0.000000000263 -1741.05274167800 -0.000000000182 -1741.05274167802 -0.000000000024 -1741.05274167806 -0.000000000038 -1741.05274168 15 1.734932872913e+03 -7.491030116422e+03 2.320577291016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.329482 -88.329449 -18.809547 -18.809535 -18.804082 -18.804062 -18.803941 -18.803927 -14.142295 -14.142291 -14.100259 -14.100252 -9.991374 -9.991365 -9.959032 -9.959018 -9.953498 -9.953258 -9.953237 -7.920797 -7.920761 -5.940648 -5.940614 -5.939386 -5.939354 -5.937535 -5.937499 -1.071065 -1.071048 -1.009341 -1.009317 -0.917900 -0.917883 -0.883601 -0.883599 -0.798992 -0.772303 -0.722583 -0.713769 -0.710867 -0.675446 -0.636716 -0.596577 -0.577682 -0.550773 -0.550183 -0.504198 -0.499223 -0.492413 -0.475279 -0.470143 -0.468994 -0.464100 -0.460502 -0.449648 -0.444002 -0.435353 -0.433737 -0.421552 -0.406426 -0.397384 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0.730815 0.746069 0.763441 0.778957 0.781648 0.810159 0.814940 0.825177 0.851905 0.874302 0.882842 0.907777 0.911938 0.927527 0.928780 0.933860 0.945562 0.965778 0.978813 1.007417 1.013088 1.043834 1.049158 1.066855 1.074364 1.093305 1.111236 1.133479 1.139331 1.146794 1.156444 1.159797 1.211479 1.235137 1.258189 1.305088 1.351198 1.375513 1.407654 1.488887 1.505456 1.588729 1.589791 5.047954 5.049504 5.064200 5.069172 5.106612 5.129974 7.253926 7.295486 22.430221 22.490174 22.490271 22.506377 22.556364 22.604426 22.615730 31.227283 31.229757 31.389966 31.390314 41.378334 41.382699 41.399718 41.399777 41.452723 41.453590 191.474678 191.525294 121.098170 121.098171 29.117253 29.117252 29.118724 29.118721 29.118583 29.118587 22.049602 22.049605 22.045910 22.045913 15.954318 15.954829 15.957656 15.957655 15.958671 15.956846 15.957373 18.406716 18.406714 17.468933 17.468935 17.474925 17.474924 17.476681 17.476689 2.455637 2.455780 2.622734 2.622835 2.867913 2.867975 2.349998 2.350002 1.423686 1.617132 1.825271 1.823837 2.016594 2.451765 2.252915 1.713727 1.242528 2.154228 2.248109 1.520988 1.691186 1.140961 1.664195 2.054694 1.710638 1.975953 1.789736 1.579482 1.724325 1.260521 1.916543 2.376048 1.529223 1.464264 1.402102 1.475179 1.507506 1.507628 1.706955 1.656305 1.892467 1.330317 1.278476 1.066073 2.239774 2.241136 2.175033 2.206032 2.196243 2.193205 2.312563 2.315952 2.221155 2.219679 2.557765 2.555109 3.248575 3.230349 2.508421 2.556406 2.937466 2.928422 2.803299 2.763964 2.816425 2.882909 1.030615 1.194219 1.337450 1.862935 1.920241 1.559944 1.224933 1.503929 1.590072 1.253620 1.634076 1.331508 1.402133 1.377082 1.547630 1.302049 1.055049 1.071226 1.710431 1.969470 1.453911 1.748322 1.815682 1.678433 1.985310 1.698049 1.872640 1.418709 1.498308 1.548301 1.730334 1.363727 1.077578 1.457120 1.597332 1.978537 1.689256 2.446051 2.909393 2.112823 1.867613 2.389307 2.501311 2.762150 2.436531 2.224375 2.379289 2.317946 2.163223 1.872395 1.846615 2.662499 2.507162 2.484222 2.506923 2.567844 2.198612 2.189834 2.400324 2.211765 2.283276 2.412811 2.556094 2.342487 2.425895 2.504286 2.381523 2.425109 2.421828 2.363701 2.619499 2.581510 2.610042 2.644179 2.675240 2.646323 2.607218 2.487475 2.582396 2.768080 2.888580 2.561960 2.751915 2.898033 2.904277 2.798065 3.012717 3.111075 2.927746 3.067621 2.935352 3.083314 3.008227 2.675917 3.096189 2.750930 2.606403 2.615497 2.746370 2.819269 2.653039 2.775155 2.957056 2.715443 2.832146 2.985966 2.977506 3.512580 3.791327 2.948166 3.428815 4.761561 4.626426 3.586533 4.601943 4.088745 4.979483 4.980996 13.876631 13.870647 13.866744 13.866736 13.814730 13.805653 29.674276 29.704868 57.414017 57.394012 57.393877 57.410765 57.402016 57.386064 57.370305 80.103082 80.102677 80.052629 80.052778 105.857223 105.856586 105.855186 105.855225 105.847775 105.847689 495.261003 495.316907 1.734932872913D+03 PT6795.200S 2017-12-18T12:06:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S S O O O O O O N N N N C C C C C C C H H H H H H H H H H H H H H H H 1.212340 1.212343 -0.519170 -0.558095 -0.519156 -0.558106 -0.202855 -0.202856 -0.357349 -0.357355 0.112669 0.112681 -0.341056 -0.363545 -0.363549 -0.637924 -0.637937 -0.610934 -0.610923 0.208000 0.208009 0.247739 0.245136 0.245130 0.247750 0.275697 0.301006 0.301006 0.275700 0.268439 0.271115 0.278256 0.268434 0.271115 0.278248 0.00000 -18.80406 -18.80394 -18.80393 -14.14230 -14.14229 -14.10026 -14.10025 -9.99137 -9.99137 -9.95903 -9.95902 -9.95350 -9.95326 -9.95324 -7.92080 -7.92076 -5.94065 -5.94061 -5.93939 -5.93935 -5.93754 -5.93750 -1.07106 -1.07105 -1.00934 -1.00932 -0.91790 -0.91788 -0.88360 -0.88360 -0.79899 -0.77230 -0.72258 -0.71377 -0.71087 -0.67545 -0.63672 -0.59658 -0.57768 -0.55077 -0.55018 -0.50420 -0.49922 -0.49241 -0.47528 -0.47014 -0.46899 -0.46410 -0.46050 -0.44965 -0.44400 -0.43535 -0.43374 -0.42155 -0.40643 -0.39738 -0.39516 -0.39290 -0.38739 -0.38680 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.32948 -88.32945 -18.80955 -18.80953 -18.80408 -18.80406 -18.80394 -18.80393 -14.14230 -14.14229 -14.10026 -14.10025 -9.99137 -9.99137 -9.95903 -9.95902 -9.95350 -9.95326 -9.95324 -7.92080 -7.92076 -5.94065 -5.94061 -5.93939 -5.93935 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5PZ 6PX 6PY 6PZ 8 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74110 1.22729 0.97857 1.00491 1.15614 0.57007 1.79720 1.79616 1.79621 0.21027 0.20962 0.20789 0.68931 0.68360 0.70348 0.54089 0.42627 0.24066 0.74110 1.22729 0.97858 1.00491 1.15616 0.57012 1.79719 1.79617 1.79621 0.21028 0.20964 0.20787 0.68917 0.68341 0.70372 0.54112 0.42922 0.23759 1.13290 0.85885 0.98462 1.02089 1.21214 1.02711 1.01099 0.48982 0.37562 0.38118 1.13289 0.85886 0.98295 1.01886 1.20098 1.21579 0.83689 0.49654 0.47966 0.29348 1.13290 0.85885 0.98462 1.02087 1.21195 1.03912 0.99912 0.48981 0.38200 0.37495 1.13289 0.85886 0.98294 1.01886 1.20088 1.20972 0.84310 0.49651 0.47631 0.29683 1.13276 0.85887 0.99325 0.93515 1.08197 1.02165 1.18113 0.29748 0.32172 0.41920 1.13276 0.85887 0.99324 0.93516 1.08187 1.02693 1.17597 0.29721 0.32237 0.41886 1.15977 0.83051 0.86729 0.75503 0.95748 0.95799 0.99040 0.27854 0.27435 0.20221 1.15977 0.83051 0.86730 0.75503 0.95704 0.95243 0.99641 0.27819 0.26473 0.21215 1.16049 0.82965 0.96242 0.82861 1.03485 0.80452 0.85177 0.16096 0.09796 0.17033 1.16049 0.82965 0.96241 0.82862 1.03526 0.80458 0.85134 0.16066 0.09271 0.17581 1.17431 0.81424 0.72361 0.63971 0.83734 0.88417 0.92845 0.05524 0.12639 0.19078 1.17425 0.81426 0.72269 0.63579 0.83310 0.89229 0.94922 0.02189 0.11154 0.17531 1.17425 0.81426 0.72268 0.63585 0.83307 0.89238 0.94920 0.02176 0.11209 0.17486 1.17444 0.81396 0.73421 0.78681 0.77029 0.85590 0.98165 0.07848 0.13439 0.27719 1.17444 0.81396 0.73427 0.78676 0.77056 0.85506 0.98196 0.07863 0.13528 0.27615 1.17424 0.81449 0.73882 0.69089 0.80907 0.97683 0.90813 0.08792 0.20569 0.18088 1.17424 0.81449 0.73883 0.69085 0.80872 0.97691 0.90837 0.08767 0.20589 0.18089 0.51212 0.26831 0.51212 0.26828 0.50983 0.24959 0.50629 0.23952 0.50627 0.23957 0.50984 0.24954 0.50421 0.20704 0.50086 0.18363 0.50086 0.18359 0.50422 0.20712 0.50368 0.22775 0.50265 0.23105 0.50046 0.23232 0.50367 0.22776 0.50265 0.23102 0.50047 0.23238 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 S S O O O O O O N N N N C C C C C C C H H H H H H H H H H H H H H H H 1.020363 1.020250 -0.494112 -0.516896 -0.494199 -0.516911 -0.243175 -0.243238 -0.273578 -0.273566 0.098436 0.098458 -0.374215 -0.330348 -0.330412 -0.607326 -0.607057 -0.586951 -0.586856 0.219569 0.219599 0.240577 0.254193 0.254165 0.240617 0.288750 0.315515 0.315550 0.288661 0.268568 0.266301 0.267218 0.268568 0.266334 0.267148 0.00000 2.12680869e-03 -1.17254231e+00 1.50642253e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0054 -2.9803 0.0383 2.9806 -144.4318 -149.5665 -139.1193 0.3229 21.0515 0.1581 -0.0592 -5.1940 5.2532 0.3229 21.0515 0.1581 -1.5096 91.6760 -3.3442 -2.8249 59.4923 -1.7992 1.8735 7.4377 -2.3102 -72.9259 -14611.3371 -1285.6472 -1007.8155 1.7163 248.6872 -13.5052 2.8974 -952.3841 0.8862 -3480.7621 -2918.8095 -368.2015 8.9074 -161.1335 -12.2779 0 -1741.0527417 4.004E-9 2.144E-5 -0.0440265,-3.8616046,3.905631,0.2400584,15.6512391,0.1175134 C01 [X(C7H16N4O6S2)] 0.0021268 -1.1725423 0.0150642 @ 0.000018394 0.000071116 -0.000046340 -0.000094827 0.000039858 -0.000020193 -0.000001895 -0.000025358 -0.000014353 0.000003274 -0.000019401 0.000051882 0.000003316 -0.000037595 0.000043819 -0.000007857 -0.000007356 -0.000007726 -0.000039206 -0.000013293 -0.000018267 0.000027128 -0.000043651 -0.000028820 -0.000023195 -0.000024724 0.000003352 0.000003999 0.000005765 0.000019143 0.000058772 0.000009434 0.000021560 0.000001785 0.000000188 -0.000000441 0.000004348 -0.000026871 0.000004537 -0.000033096 0.000009202 -0.000008370 0.000007651 0.000013051 0.000002632 0.000038037 -0.000008057 0.000010101 0.000066238 0.000035084 0.000007735 -0.000001191 -0.000001989 -0.000018633 -0.000006284 -0.000000983 0.000002652 0.000001025 0.000004388 -0.000001170 -0.000001519 0.000004287 -0.000001817 0.000004255 -0.000000781 -0.000000667 0.000002400 -0.000004157 0.000002858 0.000000103 -0.000004129 0.000000120 -0.000001468 -0.000003602 0.000003909 -0.000008653 0.000010783 -0.000008627 -0.000016841 0.000008088 0.000006255 0.000001686 0.000006852 -0.000008878 0.000001926 0.000007335 0.000004795 -0.000002365 0.000000935 -0.000000703 -0.000000207 -0.000001912 0.000007657 -0.000005603 0.000005835 0.000001346 0.000001143 -0.000004244 -0.000001521 0.000001838 -0.000003990 -0.000005128 -0.000003107 -0.000000106 -0.000002701 300.22809999999987 AuxInfo=1/0/N:18,19,13,14,15,16,17,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15,16,17)(18,19)/CRV:8.2,9.2,12.1,13.1,14.1,15.1,16.1,17.1/rA:35SSO1O1O1O1O1O1NNN2N2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s13;s13;s1s14;s2s15;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000234629 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C7H16N4O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.22809999999987 0 1 AuxInfo=1/0/N:18,19,13,14,15,16,17,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15,16,17)(18,19)/CRV:8.2,9.2,12.1,13.1,14.1,15.1,16.1,17.1/rA:35SSO1O1O1O1O1O1NNN2N2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s13;s13;s1s14;s2s15;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24934.inp" -scrdir="/scratch/" chk=000234629-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 000234629 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 32 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000168 0.000049 0.079104 0.029189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.682821e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1694.4672347077 238 544 238 83 83 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 35 35 35 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 0 300.22809999999987 AuxInfo=1/0/N:18,19,13,14,15,16,17,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15,16,17)(18,19)/CRV:8.2,9.2,12.1,13.1,14.1,15.1,16.1,17.1/rA:35SSO1O1O1O1O1O1NNN2N2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s13;s13;s1s14;s2s15;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.215042 0.000000 1.617392 8.163036 0.000000 1.622944 8.874675 2.810043 0.000000 8.162941 1.617463 8.126986 8.562561 0.000000 8.874645 1.622842 8.562650 9.723171 2.810013 0.000000 3.991626 10.606368 4.625083 5.012044 11.049793 11.064176 0.000000 10.605890 3.991416 11.049310 11.064139 4.626089 5.011211 12.398489 0.000000 1.948875 9.635960 2.936243 2.804902 9.782572 10.246935 2.224463 11.696247 0.000000 9.636190 1.948775 9.782819 10.247192 2.936209 2.804572 11.697389 2.224297 10.899095 0.000000 2.807950 9.460904 3.482661 4.010371 9.834739 9.950329 1.287547 11.431810 1.380282 10.635938 0.000000 9.460368 2.807775 9.834223 9.950217 3.483849 4.009570 11.431660 1.287559 10.634775 1.380249 10.408968 0.000000 4.258799 4.259029 4.639896 5.105900 4.639789 5.106361 6.472501 6.471635 5.453015 5.453413 5.309949 5.309009 0.000000 2.843549 5.387829 3.187902 3.708834 5.457886 6.138838 5.728277 7.896831 4.329090 6.801634 4.467569 6.705099 1.552295 0.000000 5.387773 2.843725 5.457468 6.139445 3.189032 3.707984 7.896500 5.728552 6.801072 4.329611 6.704902 4.467803 1.552315 2.551470 0.000000 1.949244 6.721946 2.915272 2.960910 6.874541 7.488893 4.367049 8.799036 2.984810 7.954928 3.140258 7.696415 2.521018 1.526955 3.898237 0.000000 6.721785 1.949842 6.874658 7.488718 2.915743 2.961613 8.799408 4.365833 7.954386 2.985161 7.696888 3.138902 2.521006 3.898187 1.526889 5.042023 0.000000 2.963179 10.970317 3.907461 3.125685 11.010328 11.638604 2.757656 12.939737 1.473124 12.225372 2.547830 11.898861 6.791660 5.609261 8.128846 4.275795 9.310304 0.000000 10.971200 2.963363 11.011296 11.639173 3.906591 3.126339 12.942102 2.757178 12.226312 1.473150 11.901124 2.547698 6.792977 8.129832 5.610090 9.311658 4.277150 13.582102 0.000000 4.528335 4.603757 4.830538 5.620318 5.299665 5.208763 6.055190 6.682204 5.407603 5.670859 4.985944 5.585531 1.108004 2.188524 2.193801 2.750415 2.757285 6.823677 6.915185 0.000000 4.602812 4.527935 5.298937 5.206620 4.828437 5.620631 6.685388 6.054922 5.670913 5.408162 5.588451 4.985325 1.107985 2.193792 2.188524 2.757467 2.750578 6.913555 6.825153 1.782882 0.000000 3.055261 5.435440 3.457479 3.445297 5.177431 6.338666 6.455094 7.949254 4.781431 6.886288 5.188060 6.748463 2.187094 1.106026 2.773921 2.176967 4.187448 5.888000 8.245173 3.100697 2.544867 0.000000 2.944855 5.503781 2.694358 4.047545 5.627725 5.982071 5.792127 8.435400 4.462419 7.095964 4.526069 7.202914 2.187341 1.106065 2.784289 2.165691 4.193317 5.779238 8.321543 2.532390 3.104573 1.784638 0.000000 5.503437 2.943716 5.625959 5.982751 2.693918 4.044617 8.435702 5.794641 7.095710 4.463153 7.203155 4.528347 2.187310 2.784468 1.106108 4.193574 2.165607 8.320864 5.779379 3.104568 2.532132 2.547852 3.126660 0.000000 5.435776 3.056462 5.177572 6.340332 3.461170 3.444766 7.946989 6.454949 6.885264 4.781944 6.746590 5.188098 2.187142 2.773708 1.106015 4.187266 2.176973 8.244335 5.888843 2.545116 3.100708 3.094184 2.547448 1.784669 0.000000 2.436271 7.058075 3.752785 2.899041 7.128779 8.008956 4.609360 8.697874 3.210281 8.113231 3.517508 7.671541 2.921965 2.229825 4.337499 1.101862 5.345588 4.279458 9.526739 3.274734 2.720386 2.533198 3.117024 4.494430 4.850687 0.000000 2.437179 7.023006 3.189524 3.730751 7.405122 7.640233 3.656636 9.024098 2.825323 8.182301 2.488466 7.960694 2.827437 2.220348 4.269525 1.101874 5.242777 4.247964 9.480200 2.601671 3.150641 3.125506 2.564488 4.800905 4.460427 1.825933 0.000000 7.022091 2.437382 7.404464 7.638904 3.188476 3.731561 9.025143 3.656373 8.181430 2.826445 7.961647 2.487823 2.826840 4.269266 2.220391 5.242336 1.101845 9.478060 4.249946 3.149343 2.601224 4.460707 4.800469 2.565019 3.125570 5.320317 5.495552 0.000000 7.059319 2.436699 7.130723 8.009992 3.753370 2.900423 8.699107 4.605254 8.113855 3.209119 7.673008 3.513454 2.923261 4.338321 2.229954 5.346821 1.101855 9.526637 4.280158 2.721797 3.276643 4.851527 4.494695 3.116946 2.532786 5.747020 5.322085 1.826006 0.000000 3.615076 11.675473 4.165204 3.917563 11.747631 12.230725 2.854748 13.816147 2.130332 13.000403 2.912582 12.750377 7.547272 6.325556 8.836550 5.069849 10.046306 1.104092 14.321032 7.507085 7.778283 6.652238 6.330623 9.072081 8.837845 5.229422 4.934414 10.297295 10.201206 0.000000 3.751733 11.425069 4.875920 3.808773 11.516519 12.162743 2.721377 13.086262 2.115337 12.544541 2.850081 12.115304 7.185311 6.158472 8.610347 4.712397 9.683237 1.104074 13.918943 7.169352 7.165629 6.465965 6.465009 8.827844 8.830835 4.513142 4.607305 9.747311 9.878534 1.797286 0.000000 2.844495 10.934208 3.856358 2.451278 10.812216 11.682064 3.814949 12.949539 2.088193 12.232865 3.399175 11.889950 6.857251 5.568053 8.109473 4.362243 9.366119 1.103537 13.617116 7.063572 6.940121 5.636959 5.787507 8.154317 8.256349 4.272789 4.604940 9.507696 9.703320 1.814551 1.805142 0.000000 11.675366 3.615470 11.747939 12.230130 4.164376 3.919312 13.817508 2.853964 13.000248 2.130260 12.751668 2.912194 7.547517 8.836850 6.326091 10.046498 5.070480 14.319762 1.104097 7.778800 7.506752 8.838045 9.072655 6.330523 6.653581 10.199761 10.298263 4.934849 5.229500 15.090419 14.654967 14.291245 0.000000 11.426541 3.751639 11.517831 12.164053 4.875233 3.808335 13.089331 2.720805 12.546112 2.115311 12.118234 2.849893 7.187179 8.611752 6.159342 9.685321 4.713837 13.919605 1.104066 7.167393 7.172242 8.832401 8.828301 6.465682 6.465982 9.879780 9.749994 4.610277 4.513427 14.656959 14.195368 14.027723 1.797256 0.000000 10.936120 2.845068 10.814206 11.683424 3.854967 2.452871 12.953222 3.814579 12.235098 2.088390 11.893447 3.399243 6.859828 8.111161 5.569468 9.368609 4.364902 13.618563 1.103530 6.944004 7.066138 8.257097 8.155794 5.787105 5.638515 9.704464 9.511488 4.607931 4.275848 14.294039 14.028533 13.665104 1.814555 1.805123 0.000000 C7H16N4O6S2 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 0 300.22809999999987 AuxInfo=1/0/N:18,19,13,14,15,16,17,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15,16,17)(18,19)/CRV:8.2,9.2,12.1,13.1,14.1,15.1,16.1,17.1/rA:35SSO1O1O1O1O1O1NNN2N2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s13;s13;s1s14;s2s15;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7015663 0.0739412 0.0720123 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= 11935 NPrTT= 59098 LenC2= 8738 LenP2D= 26336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.72D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1739.81516890229 -1739.96799796738 -0.152829065092 -1739.94475855283 0.023239414554 -1733.92354087602 6.021217676809 -1733.92354128355 -0.000000407536 -1735.33535054771 -1.411809264160 -1729.04672186055 6.288628687169 -1717.63432720830 11.412394652243 -1739.07693903319 -21.442611824888 -1731.23655802917 7.840381004016 -1740.28427651021 -9.047718481038 -1737.80626062883 2.478015881382 -1740.80007864349 -2.993818014664 -1740.79051013447 0.009568509020 -1741.03806997183 -0.247559837351 -1741.05056146113 -0.012491489307 -1741.05230054654 -0.001739085407 -1741.05248154112 -0.000180994577 -1741.05255303132 -0.000071490199 -1741.05254099250 0.000012038819 -1741.05258191437 -0.000040921872 -1741.05263689594 -0.000054981570 -1741.05268504536 -0.000048149424 -1741.05268708846 -0.000002043095 -1741.05268878431 -0.000001695854 -1741.05268901375 -0.000000229442 -1741.05268905654 -0.000000042784 -1741.05268906173 -0.000000005196 -1741.05268906222 -0.000000000483 -1741.05268906223 -0.000000000010 -1741.05268906225 -0.000000000028 -1741.05268906 31 1.734932863447e+03 -7.491030080025e+03 2.320577292809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295901. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 6.53D+02 9.29D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 5.50D+02 3.71D+00. 105 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 4.27D+00 1.98D-01. 105 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 5.95D-03 5.40D-03. 84 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.13D-06 8.13D-05. 10 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 6.86D-11 6.69D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.41D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 517 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.977 0.031 177.521 1.377 0.002 159.710 387.843 0.102 481.411 4.609 0.041 464.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2273.100S 2017-12-18T12:16:28.000+01:00 -88.32949 -88.32946 -18.80955 -18.80953 -18.80409 -18.80407 -18.80393 -18.80392 -14.14230 -14.14230 -14.10026 -14.10026 -9.99137 -9.99136 -9.95903 -9.95902 -9.95349 -9.95325 -9.95323 -7.92080 -7.92077 -5.94065 -5.94062 -5.93939 -5.93936 -5.93754 -5.93750 -1.07107 -1.07105 -1.00934 -1.00932 -0.91790 -0.91788 -0.88360 -0.88360 -0.79899 -0.77230 -0.72258 -0.71377 -0.71087 -0.67544 -0.63671 -0.59657 -0.57768 -0.55077 -0.55018 -0.50420 -0.49922 -0.49241 -0.47528 -0.47014 -0.46899 -0.46410 -0.46050 -0.44965 -0.44400 -0.43535 -0.43374 -0.42155 -0.40642 -0.39738 -0.39516 -0.39290 -0.38739 -0.38680 -0.36799 -0.36569 -0.36497 -0.35879 -0.35474 -0.33773 -0.29559 -0.29548 -0.28227 -0.28191 -0.28034 -0.27492 -0.27401 -0.27388 -0.26165 -0.26151 -0.21803 -0.21793 -0.14483 -0.14000 -0.12237 -0.12083 -0.08758 -0.08753 -0.04668 -0.03678 -0.01319 -0.01060 0.04197 0.05401 0.05437 0.07139 0.07200 0.09190 0.09195 0.09444 0.10250 0.10484 0.11236 0.11634 0.12167 0.12922 0.13275 0.14025 0.15331 0.15373 0.16110 0.17279 0.17513 0.17858 0.17933 0.18914 0.19062 0.19355 0.19887 0.21523 0.21902 0.23731 0.23733 0.24251 0.24952 0.25818 0.26763 0.27804 0.28745 0.32213 0.32824 0.33913 0.35118 0.38333 0.39146 0.39862 0.40088 0.41880 0.42481 0.42630 0.43447 0.45066 0.45946 0.47549 0.48545 0.49650 0.50235 0.53463 0.54203 0.54694 0.54700 0.56243 0.56547 0.58381 0.59012 0.60179 0.60912 0.61171 0.64728 0.65260 0.68305 0.68351 0.68943 0.69010 0.71236 0.71337 0.72342 0.73082 0.74608 0.76346 0.77896 0.78165 0.81016 0.81493 0.82518 0.85192 0.87431 0.88285 0.90778 0.91194 0.92753 0.92879 0.93387 0.94556 0.96578 0.97881 1.00742 1.01309 1.04383 1.04916 1.06685 1.07436 1.09330 1.11123 1.13347 1.13934 1.14679 1.15645 1.15980 1.21147 1.23513 1.25819 1.30508 1.35119 1.37550 1.40764 1.48889 1.50546 1.58873 1.58979 5.04793 5.04949 5.06418 5.06915 5.10662 5.12998 7.25391 7.29548 22.43023 22.49018 22.49028 22.50638 22.55637 22.60444 22.61574 31.22728 31.22975 31.38996 31.39031 41.37834 41.38270 41.39971 41.39977 41.45272 41.45359 191.47467 191.52529 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 S S O O O O O O N N N N C C C C C C C H H H H H H H H H H H H H H H H 1.020418 1.020291 -0.494132 -0.516900 -0.494212 -0.516916 -0.243177 -0.243240 -0.273555 -0.273527 0.098417 0.098425 -0.374214 -0.330282 -0.330368 -0.607327 -0.607049 -0.587027 -0.586931 0.219562 0.219593 0.240566 0.254164 0.254140 0.240613 0.288746 0.315508 0.315546 0.288657 0.268583 0.266307 0.267234 0.268585 0.266338 0.267164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O O O O O N N N N C C C C C C C 1.020418 1.020291 -0.494132 -0.516900 -0.494212 -0.516916 -0.243177 -0.243240 -0.273555 -0.273527 0.098417 0.098425 0.064942 0.164448 0.164386 -0.003074 -0.002846 0.215096 0.215156 0.00000 -9.87344615e-04 1.17259284e+00 -2.19055302e-03 2.67976946e+02 3.05670771e-02 1.77521222e+02 1.37674790e+00 2.33874389e-03 1.59710247e+02 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