Gaussian 09 GINC-KIMIK2026 CBGUSER 000213168 EM64L-G09RevD.01 17-Nov-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 319.0560999999998 0 1 AuxInfo=1/0/N:14,15,13,21,20,19,18,12,11,10,9,17,16,2,1,8,7,6,5,4,3/E:(1,2)/CRV:12.3,13.3,18.1,19.1/rA:45ClClOOO1O1NNCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s9;s4s10;s10;s11;s11;s3s5s7;s4s6s8;s7;s8;s1s18;s2s19;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s18;s18;s8;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22402.inp" -scrdir="/scratch/" chk=000213168.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 000213168 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 21 21 20 21 9 16 12 17 16 17 16 18 36 17 19 39 10 11 22 12 13 23 14 15 24 25 26 27 28 29 30 31 32 33 34 35 20 37 38 21 40 41 42 43 44 45 1.792 1.7919 1.4786 1.3771 1.4643 1.3836 1.2174 1.2163 1.4026 1.4837 1.0275 1.3996 1.4837 1.0273 1.5438 1.5442 1.1162 1.5377 1.5286 1.1218 1.5318 1.5317 1.1191 1.1068 1.1028 1.0954 1.0967 1.0996 1.097 1.0973 1.095 1.097 1.0949 1.0965 1.5259 1.1167 1.1187 1.5257 1.1188 1.1169 1.1166 1.105 1.1168 1.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 12 16 16 18 17 17 19 3 3 3 10 10 11 9 9 9 12 12 13 9 9 9 14 14 15 4 4 4 10 10 25 10 10 10 27 27 28 11 11 11 30 30 31 11 11 11 33 33 34 3 3 5 4 4 6 7 7 7 20 20 37 8 8 8 21 21 40 1 1 1 18 18 42 2 2 2 19 19 44 3 4 7 7 7 8 8 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112.4842 109.2763 107.0889 109.8659 111.0619 106.869 108.9686 107.6399 107.8361 112.4165 111.9489 107.8431 108.9768 107.6241 107.8455 112.3978 111.9352 107.8746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 16 16 16 9 9 17 17 17 12 12 18 18 36 36 16 16 16 36 36 36 19 19 39 39 17 17 17 39 39 39 3 3 3 11 11 11 22 22 22 3 3 3 10 10 10 22 22 22 9 9 9 13 13 13 23 23 23 9 9 9 12 12 12 23 23 23 9 9 9 15 15 15 24 24 24 9 9 9 14 14 14 24 24 24 7 7 7 37 37 37 38 38 38 8 8 8 40 40 40 41 41 41 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 9 9 9 16 16 12 12 12 17 17 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 10 11 22 5 7 10 25 26 6 8 3 5 3 5 20 37 38 20 37 38 4 6 4 6 21 40 41 21 40 41 12 13 23 12 13 23 12 13 23 14 15 24 14 15 24 14 15 24 4 25 26 4 25 26 4 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 42 43 1 42 43 1 42 43 2 44 45 2 44 45 2 44 45 127.3652 -110.075 9.6568 1.9321 177.7194 127.8185 5.4533 -113.007 4.5922 179.7203 154.3192 -30.0535 12.759 -171.6137 -84.1475 153.5216 38.1054 58.1648 -64.1661 -179.5823 155.7435 -29.3843 13.2287 -171.8991 -85.3673 36.9338 152.3465 57.9198 -179.779 -64.3663 -61.3532 60.6583 -178.9438 -177.3555 -55.3439 65.0539 55.1417 177.1533 -62.4488 64.322 -173.475 -53.8915 179.6254 -58.1716 61.4119 -53.462 68.741 -171.6755 -61.4604 59.3831 -174.8939 174.1109 -65.0457 60.6774 55.3588 176.2023 -58.0746 -174.6986 65.1922 -53.9899 -51.4423 -171.5515 69.2664 66.4319 -53.6773 -172.8594 58.44 -61.4341 178.8363 -63.6272 176.4988 56.7692 176.6952 56.8212 -62.9084 -176.4762 63.9325 -57.4246 -54.6198 -174.2111 64.4318 64.4799 -55.1113 -176.4684 -65.9751 53.2612 174.835 54.116 173.3523 -65.0739 172.1173 -68.6464 52.9274 -66.2338 52.9764 174.5677 171.7988 -68.991 52.6002 53.7787 172.9889 -65.4199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 270 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 45 45 45 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= 16653 NPrTT= 81514 LenC2= 14681 LenP2D= 44974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.01D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00289 0.00334 0.00348 0.00361 0.00390 0.00445 0.00452 0.00616 0.00837 0.00976 0.01114 0.01228 0.01594 0.01785 0.01993 0.03108 0.03609 0.03660 0.04089 0.04175 0.04277 0.04425 0.04660 0.04818 0.04858 0.04959 0.05179 0.05360 0.05430 0.05474 0.05495 0.05509 0.05518 0.05559 0.05570 0.05619 0.05751 0.05863 0.05880 0.06177 0.06966 0.07642 0.09135 0.09280 0.09352 0.09961 0.11381 0.12819 0.12912 0.14067 0.15347 0.15492 0.15862 0.15907 0.15953 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16017 0.16027 0.16036 0.16040 0.16571 0.16990 0.17519 0.18180 0.20277 0.20712 0.21522 0.21999 0.22175 0.22358 0.23183 0.23634 0.24341 0.25004 0.25164 0.25257 0.26382 0.26780 0.27675 0.28524 0.28869 0.29278 0.29390 0.29752 0.29840 0.30226 0.31362 0.31601 0.31665 0.31679 0.31707 0.31843 0.31898 0.31917 0.31981 0.32983 0.33101 0.33129 0.33338 0.33480 0.33712 0.33917 0.34015 0.34019 0.34050 0.34063 0.34166 0.34233 0.34270 0.34399 0.34523 0.35096 0.38219 0.42668 0.43181 0.43345 0.45263 0.46424 0.50849 0.52024 0.83341 0.88148 0.97555 RFO step: Lambda=-4.57653313D-07. 1 2 3 0.00308086 0.00000360 0.00000000 0.00000181 0.00000020 0.00000020 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 R37 R38 R39 R40 R41 R42 R43 R44 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.59766 3.59713 2.83614 2.65482 2.80536 2.65949 2.38436 2.38297 2.59976 2.76725 1.93169 2.59628 2.76638 1.93150 2.93257 2.92592 2.09221 2.91522 2.92381 2.09394 2.92422 2.92795 2.09452 2.08623 2.08712 2.08952 2.08584 2.08687 2.09027 2.08546 2.08916 2.08821 2.08743 2.09200 2.89641 2.08834 2.08920 2.89638 2.08942 2.08819 2.07823 2.07958 2.07833 2.07945 2.05307 2.04694 2.12405 2.05177 2.06449 2.12134 2.05247 2.06670 1.85974 1.88436 1.87175 2.02349 1.91042 1.90779 1.94769 1.97887 1.85912 1.90179 1.86869 1.90372 1.93038 1.93582 1.88598 1.92677 1.88677 1.89666 1.90461 1.90369 1.86150 1.95610 1.92536 1.91004 1.93471 1.94448 1.93333 1.87458 1.88938 1.88510 1.93577 1.94479 1.92711 1.88377 1.88724 1.88312 1.91893 1.96319 1.93695 1.87770 1.87695 1.88707 2.18236 1.90362 2.19717 2.17826 1.90323 2.20167 1.96041 1.92018 1.87264 1.92479 1.89489 1.88868 1.96018 1.87185 1.92160 1.89502 1.92464 1.88824 1.90759 1.84602 1.83083 1.95454 1.95647 1.96004 1.90948 1.84291 1.83068 1.95434 1.95623 1.96173 2.11289 -1.98556 0.06842 0.10848 -3.04201 2.21748 0.07528 -1.98590 0.12145 -3.02780 2.93302 -0.21757 0.10727 -3.04332 -1.73000 2.40192 0.35105 1.09355 -1.05772 -3.10859 2.93275 -0.21663 0.10585 -3.04353 -1.73924 0.34133 2.39199 1.08519 -3.11743 -1.06677 -1.04488 1.11056 -3.07869 3.14112 -0.98662 1.10731 0.97375 3.12920 -1.06006 1.07322 -3.06608 -0.98884 -3.12615 -0.98226 1.09497 -0.95742 1.18647 -3.01948 -1.04410 1.06641 -3.08376 3.04056 -1.13211 1.00090 0.98388 3.09439 -1.05578 -3.08114 1.11553 -0.98335 -0.90074 -2.98726 1.19704 1.13370 -0.95282 -3.05170 1.05737 -1.04169 -3.13410 -1.09178 3.09235 0.99994 3.11895 1.01989 -1.07252 -3.04899 1.14208 -0.97462 -0.90301 -2.99513 1.17135 1.16340 -0.92871 -3.04542 -1.14461 0.89508 3.11644 1.00407 3.04376 -1.01807 3.07059 -1.17290 1.04846 -1.16071 0.87621 3.09949 3.05553 -1.19074 1.03254 0.98954 3.02646 -1.03344 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00001 -0.00004 -0.00002 0.00003 -0.00001 -0.00003 0.00003 -0.00001 -0.00005 -0.00009 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00005 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00017 -0.00016 -0.00005 0.00004 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00004 -0.00002 -0.00001 -0.00007 0.00005 0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00003 0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00003 0.00004 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0.00002 -0.00004 -0.00002 -0.00022 -0.00003 -0.00017 0.00019 0.00004 0.00014 -0.00022 -0.00007 -0.00013 0.00016 0.00005 0.00016 -0.00051 -0.00052 -0.00056 -0.00172 -0.00049 0.00038 0.00051 0.00040 0.00039 -0.00056 -0.00041 0.00083 -0.00121 0.00002 0.00086 0.00096 0.00103 0.00167 0.00178 0.00185 0.00091 -0.00005 -0.00030 -0.00126 0.00032 0.00033 0.00032 0.00155 0.00155 0.00154 -0.00024 -0.00016 -0.00020 -0.00022 -0.00014 -0.00018 -0.00013 -0.00005 -0.00009 -0.00077 -0.00076 -0.00083 -0.00075 -0.00074 -0.00081 -0.00082 -0.00080 -0.00088 0.00035 0.00025 0.00033 0.00035 0.00025 0.00033 0.00035 0.00025 0.00033 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 -0.00006 -0.00012 -0.00007 -0.00008 0.00000 0.00004 0.00004 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00006 -0.00002 -0.00002 -0.00001 0.00007 0.00007 0.00008 -0.00063 -0.00069 -0.00031 -0.00077 -0.00083 -0.00045 -0.00079 -0.00085 -0.00047 -0.00069 -0.00082 -0.00043 -0.00066 -0.00079 -0.00040 -0.00063 -0.00076 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-0.00009 0.00014 0.00013 0.00014 -0.00006 -0.00015 -0.00016 0.00041 0.00039 0.00034 -0.00163 -0.00028 0.00075 0.00057 0.00066 -0.00044 -0.00056 -0.00085 0.00051 -0.00036 0.00100 -0.00145 -0.00141 -0.00138 -0.00192 -0.00188 -0.00185 -0.00051 -0.00064 0.00049 0.00037 0.00052 0.00078 0.00071 -0.00049 -0.00022 -0.00029 0.00092 0.00094 0.00084 0.00110 0.00112 0.00102 0.00089 0.00091 0.00080 -0.00222 -0.00217 -0.00198 -0.00235 -0.00230 -0.00211 -0.00211 -0.00206 -0.00187 0.00067 0.00087 0.00105 0.00060 0.00080 0.00099 0.00077 0.00097 0.00115 0.00008 0.00008 0.00005 0.00024 0.00023 0.00021 0.00013 0.00012 0.00009 -0.00013 -0.00016 -0.00013 -0.00035 -0.00038 -0.00035 -0.00040 -0.00043 -0.00040 -0.00036 -0.00037 -0.00040 -0.00032 -0.00033 -0.00036 -0.00039 -0.00040 -0.00043 0.00081 0.00087 0.00054 0.00079 0.00085 0.00052 0.00078 0.00084 0.00051 0.00129 0.00150 0.00112 0.00103 0.00124 0.00086 0.00092 0.00113 0.00075 -0.00010 -0.00011 0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00013 0.00000 0.00004 0.00014 0.00001 -0.00009 -0.00016 0.00003 0.00003 0.00002 0.00006 0.00000 0.00000 0.00007 0.00002 -0.00003 -0.00005 -0.00004 -0.00005 -0.00008 -0.00003 -0.00005 -0.00006 -0.00006 -0.00006 0.00012 -0.00003 0.00007 0.00011 0.00005 -0.00003 0.00001 -0.00003 0.00002 -0.00003 -0.00003 -0.00007 0.00004 0.00008 -0.00003 0.00004 0.00006 -0.00004 -0.00001 -0.00019 0.00003 0.00008 0.00009 0.00000 0.00012 -0.00002 0.00005 0.00002 -0.00004 -0.00013 -0.00011 0.00011 -0.00009 0.00005 -0.00005 0.00009 0.00003 0.00007 -0.00036 -0.00001 0.00010 0.00016 -0.00001 -0.00002 -0.00007 0.00003 0.00001 0.00007 0.00001 0.00002 -0.00006 -0.00002 0.00006 0.00000 -0.00005 0.00005 0.00002 0.00001 -0.00001 -0.00003 -0.00019 0.00006 0.00015 -0.00021 0.00003 0.00017 0.00022 -0.00016 0.00000 -0.00014 0.00009 -0.00001 0.00020 0.00003 -0.00030 0.00011 -0.00008 0.00005 0.00003 -0.00002 -0.00004 0.00000 -0.00002 0.00005 -0.00008 0.00006 0.00001 0.00010 -0.00010 0.00001 -0.00011 -0.00013 -0.00022 -0.00334 -0.00077 0.00114 0.00109 0.00106 -0.00005 -0.00112 -0.00126 0.00134 -0.00158 0.00102 -0.00059 -0.00044 -0.00034 -0.00025 -0.00010 0.00000 0.00039 -0.00069 0.00019 -0.00089 0.00084 0.00111 0.00103 0.00106 0.00133 0.00125 0.00068 0.00078 0.00064 0.00089 0.00098 0.00084 0.00076 0.00085 0.00071 -0.00300 -0.00294 -0.00282 -0.00310 -0.00304 -0.00292 -0.00292 -0.00286 -0.00275 0.00102 0.00112 0.00139 0.00096 0.00105 0.00132 0.00112 0.00122 0.00149 0.00003 0.00002 -0.00001 0.00018 0.00017 0.00014 0.00007 0.00006 0.00003 -0.00025 -0.00023 -0.00020 -0.00035 -0.00033 -0.00031 -0.00045 -0.00043 -0.00040 -0.00031 -0.00032 -0.00034 -0.00034 -0.00035 -0.00037 -0.00032 -0.00033 -0.00035 0.00018 0.00018 0.00023 0.00003 0.00002 0.00007 -0.00001 -0.00002 0.00004 0.00060 0.00068 0.00069 0.00037 0.00045 0.00046 0.00029 0.00037 0.00038 3.59756 3.59702 2.83617 2.65484 2.80535 2.65946 2.38435 2.38295 2.59979 2.76738 1.93170 2.59633 2.76652 1.93151 2.93249 2.92576 2.09224 2.91525 2.92383 2.09401 2.92421 2.92795 2.09459 2.08625 2.08709 2.08947 2.08581 2.08682 2.09019 2.08543 2.08911 2.08815 2.08736 2.09195 2.89652 2.08831 2.08927 2.89649 2.08946 2.08816 2.07825 2.07955 2.07835 2.07943 2.05304 2.04687 2.12409 2.05185 2.06446 2.12138 2.05253 2.06666 1.85973 1.88417 1.87178 2.02357 1.91051 1.90779 1.94781 1.97885 1.85917 1.90180 1.86865 1.90359 1.93027 1.93593 1.88589 1.92682 1.88671 1.89675 1.90464 1.90376 1.86113 1.95609 1.92546 1.91020 1.93470 1.94446 1.93326 1.87461 1.88939 1.88517 1.93578 1.94481 1.92705 1.88374 1.88731 1.88312 1.91888 1.96324 1.93697 1.87771 1.87695 1.88704 2.18217 1.90368 2.19732 2.17805 1.90326 2.20184 1.96064 1.92001 1.87264 1.92465 1.89498 1.88868 1.96038 1.87188 1.92130 1.89513 1.92456 1.88829 1.90761 1.84600 1.83079 1.95455 1.95645 1.96010 1.90940 1.84297 1.83069 1.95444 1.95613 1.96173 2.11279 -1.98570 0.06820 0.10514 -3.04279 2.21862 0.07637 -1.98484 0.12139 -3.02892 2.93177 -0.21623 0.10569 -3.04230 -1.73058 2.40148 0.35070 1.09331 -1.05782 -3.10859 2.93314 -0.21732 0.10604 -3.04442 -1.73840 0.34244 2.39301 1.08625 -3.11610 -1.06552 -1.04420 1.11134 -3.07805 -3.14118 -0.98564 1.10815 0.97451 3.13005 -1.05935 1.07022 -3.06901 -0.99166 -3.12926 -0.98530 1.09205 -0.96035 1.18361 -3.02223 -1.04307 1.06753 -3.08237 3.04152 -1.13106 1.00222 0.98501 3.09561 -1.05429 -3.08110 1.11555 -0.98336 -0.90056 -2.98709 1.19718 1.13377 -0.95276 -3.05167 1.05712 -1.04192 -3.13431 -1.09213 3.09202 0.99963 3.11850 1.01946 -1.07292 -3.04930 1.14176 -0.97496 -0.90335 -2.99548 1.17099 1.16308 -0.92904 -3.04577 -1.14443 0.89525 3.11667 1.00410 3.04378 -1.01799 3.07059 -1.17292 1.04849 -1.16011 0.87689 3.10018 3.05589 -1.19029 1.03300 0.98983 3.02684 -1.03306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000031 0.009724 0.003080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.539022e-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 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 21 21 20 21 9 16 12 17 16 17 16 18 36 17 19 39 10 11 22 12 13 23 14 15 24 25 26 27 28 29 30 31 32 33 34 35 20 37 38 21 40 41 42 43 44 45 1.9038 1.9035 1.5008 1.4049 1.4845 1.4073 1.2617 1.261 1.3757 1.4644 1.0222 1.3739 1.4639 1.0221 1.5519 1.5483 1.1072 1.5427 1.5472 1.1081 1.5474 1.5494 1.1084 1.104 1.1045 1.1057 1.1038 1.1043 1.1061 1.1036 1.1055 1.105 1.1046 1.107 1.5327 1.1051 1.1056 1.5327 1.1057 1.105 1.0998 1.1005 1.0998 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 12 16 16 18 17 17 19 3 3 3 10 10 11 9 9 9 12 12 13 9 9 9 14 14 15 4 4 4 10 10 25 10 10 10 27 27 28 11 11 11 30 30 31 11 11 11 33 33 34 3 3 5 4 4 6 7 7 7 20 20 37 8 8 8 21 21 40 1 1 1 18 18 42 2 2 2 19 19 44 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 17 18 36 36 19 39 39 10 11 22 11 22 22 12 13 23 13 23 23 14 15 24 15 24 24 10 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 5 7 7 6 8 8 20 37 38 37 38 38 21 40 41 40 41 41 18 42 43 42 43 43 19 44 45 44 45 45 117.6324 117.281 121.6993 117.5578 118.2863 121.544 117.5976 118.4133 106.5551 107.9658 107.2436 115.9375 109.4592 109.3082 111.5946 113.3808 106.5195 108.9644 107.0679 109.0751 110.6025 110.9142 108.0588 110.3959 108.1037 108.6707 109.1262 109.0735 106.6558 112.0763 110.315 109.437 110.8505 111.4104 110.7715 107.4055 108.2533 108.0084 110.9117 111.4282 110.415 107.9319 108.1311 107.8949 109.9468 112.4823 110.9792 107.5844 107.5415 108.121 125.0399 109.0694 125.8886 124.8051 109.047 126.1464 112.3235 110.018 107.2943 110.2822 108.5691 108.2137 112.3099 107.2491 110.0998 108.5769 110.2739 108.1883 109.2967 105.7694 104.8989 111.9871 112.0976 112.3022 109.4053 105.5909 104.89 111.9756 112.0839 112.3987 -DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 16 16 16 9 9 17 17 17 12 12 18 18 36 36 16 16 16 36 36 36 19 19 39 39 17 17 17 39 39 39 3 3 3 11 11 11 22 22 22 3 3 3 10 10 10 22 22 22 9 9 9 13 13 13 23 23 23 9 9 9 12 12 12 23 23 23 9 9 9 15 15 15 24 24 24 9 9 9 14 14 14 24 24 24 7 7 7 37 37 37 38 38 38 8 8 8 40 40 40 41 41 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 9 9 16 16 12 12 12 17 17 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 10 11 22 5 7 10 25 26 6 8 3 5 3 5 20 37 38 20 37 38 4 6 4 6 21 40 41 21 40 41 12 13 23 12 13 23 12 13 23 14 15 24 14 15 24 14 15 24 4 25 26 4 25 26 4 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 42 43 1 42 43 1 42 43 2 44 45 2 44 45 2 44 121.0599 -113.7644 3.9201 6.2156 -174.2945 127.0523 4.3131 -113.7838 6.9583 -173.4804 168.0499 -12.4656 6.1459 -174.3696 -99.1215 137.6199 20.1136 62.656 -60.6027 -178.109 168.034 -12.4121 6.0646 -174.3815 -99.651 19.5565 137.0509 62.1766 -178.6158 -61.1215 -59.8674 63.6306 -176.3961 -180.0273 -56.5293 63.444 55.7917 179.2897 -60.7369 61.4909 -175.6733 -56.6566 -179.1154 -56.2795 62.7372 -54.8562 67.9796 -173.0037 -59.8223 61.1009 -176.6864 174.2114 -64.8654 57.3473 56.3723 177.2955 -60.4918 -176.5361 63.9151 -56.342 -51.6086 -171.1573 68.5855 64.9561 -54.5926 -174.8498 60.5826 -59.6844 -179.5709 -62.5542 177.1787 57.2922 178.7026 58.4356 -61.4509 -174.6941 65.4366 -55.8417 -51.7389 -171.6081 67.1135 66.6581 -53.2111 -174.4894 -65.5815 51.2841 178.5586 57.529 174.3945 -58.3309 175.932 -67.2024 60.0721 -66.5039 50.2031 177.5877 175.0688 -68.2243 59.1603 56.6966 173.4036 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 319.0560999999998 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74381 1.22408 0.97348 1.01257 1.07824 0.92156 1.79797 1.79927 1.79156 0.22780 0.22785 0.22823 0.86156 0.87679 0.78105 0.86195 0.88901 0.73086 0.74381 1.22408 0.97347 1.01258 1.07817 0.92163 1.80219 1.78955 1.79708 0.22769 0.22828 0.22791 0.91284 0.75693 0.84959 0.95591 0.66815 0.85831 1.13230 0.85938 0.93859 0.91161 1.13971 1.06661 1.24467 0.31481 0.26838 0.44165 1.13231 0.85939 0.94346 0.88702 1.03107 1.19874 1.21972 0.20676 0.39490 0.41359 1.13237 0.85929 0.96155 0.84898 1.14818 1.21692 1.07045 0.34237 0.37465 0.31411 1.13238 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0.91251 0.10493 0.20048 0.11492 1.17433 0.81429 0.73071 0.62004 0.84766 0.92551 0.85416 0.10886 0.24513 0.06438 1.17434 0.81408 0.72762 0.79445 0.89894 0.95878 0.78034 0.17129 0.25248 0.07081 1.17434 0.81408 0.72752 0.79548 0.98184 0.80884 0.84744 0.28576 0.09118 0.11645 0.50610 0.21484 0.50951 0.25862 0.51217 0.26076 0.50540 0.23677 0.51626 0.26100 0.51441 0.26811 0.51519 0.25639 0.50991 0.24712 0.51269 0.26390 0.51545 0.24255 0.51519 0.26716 0.51361 0.26462 0.51760 0.25827 0.51343 0.26410 0.48757 0.19854 0.50754 0.24360 0.50248 0.25246 0.48703 0.19654 0.50242 0.25241 0.50736 0.24373 0.49470 0.15051 0.50902 0.23025 0.49437 0.15130 0.50906 0.23060 -0.8763 0.1728 0.1370 0.9036 -128.4150 -141.9406 -152.5032 -6.4220 4.3739 -8.3122 12.5379 -0.9876 -11.5503 -6.4220 4.3739 -8.3122 -0.5912 14.7791 -12.5714 -8.1182 -0.9382 12.6760 -38.2526 16.7797 12.5104 -14.2965 -3896.0805 -3696.5003 -2752.6928 39.8865 -94.2776 71.8155 -759.4190 -108.7201 -794.9872 -1274.1602 -1144.0697 -1171.8526 -238.5978 -8.2097 -2.6515 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 0 0 0 0 0 0 0 0 319.0560999999998 AuxInfo=1/0/N:14,15,13,21,20,19,18,12,11,10,9,17,16,2,1,8,7,6,5,4,3/E:(1,2)/CRV:12.3,13.3,18.1,19.1/rA:45ClClOOO1O1NNCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s9;s4s10;s10;s11;s11;s3s5s7;s4s6s8;s7;s8;s1s18;s2s19;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s18;s18;s8;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.751852 0.000000 4.955869 6.340529 0.000000 6.275167 4.981651 3.514371 0.000000 5.183469 4.364531 2.366670 3.567040 0.000000 4.390342 5.202998 3.732574 2.365733 3.156279 0.000000 3.230952 6.593059 2.264775 4.678760 2.349423 3.588695 0.000000 6.614660 3.243738 4.750587 2.264993 3.507588 2.349803 5.123148 0.000000 6.301751 5.894113 1.500823 2.962383 2.843740 4.104872 3.661117 4.456492 0.000000 6.497462 6.610453 2.447035 2.466657 3.975272 4.045453 4.492740 4.547413 1.551852 0.000000 7.405897 6.664138 2.466440 4.401514 3.807240 5.624950 4.553817 5.796724 1.548331 2.628209 0.000000 5.764934 6.308236 2.922972 1.484532 3.920272 2.825445 4.344965 3.642009 2.559342 1.542670 3.976541 0.000000 6.596370 8.128457 2.999629 3.821315 5.076409 5.059775 4.956797 5.968488 2.589939 1.547215 3.139672 2.514966 0.000000 7.596396 6.384259 2.948588 5.276852 3.557112 6.119324 4.458014 6.169363 2.545199 3.971104 1.547430 5.100180 4.570535 0.000000 8.785152 6.840039 3.850916 4.756888 4.909263 6.467334 5.996732 6.192609 2.551611 3.086935 1.549406 4.508016 3.662188 2.542900 0.000000 4.389897 5.581946 1.404870 3.692127 1.261749 3.199314 1.375736 4.228897 2.486348 3.521943 3.480311 3.548006 4.307420 3.452393 4.816647 0.000000 5.575585 4.408816 3.785382 1.407343 3.114001 1.261014 4.232073 1.373895 3.682274 3.581800 5.173316 2.469753 4.860667 5.739219 5.760929 3.436735 0.000000 2.811090 6.583791 3.651571 5.411367 2.903870 3.761542 1.464366 5.301865 4.936061 5.737051 5.887716 5.329479 6.307846 5.627286 7.282384 2.480763 4.603738 0.000000 6.649623 2.812692 5.525481 3.650790 3.766334 2.902900 5.351943 1.463904 5.481661 5.809338 6.758484 4.914125 7.196664 6.851831 7.282743 4.663849 2.476890 5.141830 0.000000 1.903802 6.995438 4.407125 5.369758 3.801946 3.278668 2.489703 5.186334 5.619246 6.064868 6.805998 5.288946 6.598917 6.807439 8.121102 3.402400 4.400628 1.532713 4.983596 0.000000 7.014196 1.903520 5.476661 4.408574 3.312045 3.807859 5.207624 2.489113 5.454957 6.162764 6.492108 5.597887 7.578329 6.249146 7.057262 4.458062 3.403048 4.950659 1.532699 5.203280 0.000000 6.556717 4.796891 2.112673 2.569223 2.319475 3.769169 3.835731 3.623156 1.107151 2.186041 2.180993 2.766933 3.534977 2.737465 2.853253 2.488890 3.127963 4.889442 4.600775 5.567466 4.482458 0.000000 7.550421 6.545306 3.393177 2.643191 4.608419 4.682474 5.479067 4.685934 2.148007 1.108066 2.866591 2.147339 2.177671 4.259624 2.728011 4.385042 3.958230 6.680880 6.044134 7.015690 6.402048 2.476429 0.000000 7.337647 7.708538 2.653316 5.023792 4.486460 6.117063 4.694833 6.615042 2.165593 2.884287 1.108372 4.289010 2.808301 2.165396 2.174551 3.873245 5.824822 6.118999 7.595153 7.016519 7.400814 3.080014 3.276634 0.000000 4.670436 6.580662 2.603563 2.119844 3.645421 2.328728 3.551614 3.843281 2.845411 2.208799 4.304120 1.103985 2.823053 5.258815 5.142975 3.050742 2.500457 4.475146 4.893530 4.322500 5.568109 3.139366 3.089474 4.494002 0.000000 6.313942 7.067716 3.936417 2.088910 5.007333 3.457511 5.310956 4.228107 3.517835 2.186942 4.802520 1.104455 2.734617 6.055128 5.131155 4.619881 3.120142 6.250399 5.554545 6.028077 6.419967 3.770810 2.486478 5.010812 1.802803 0.000000 6.983697 8.716161 3.962974 4.060882 5.920185 5.364869 5.760305 6.303199 3.545615 2.198716 4.175384 2.699573 1.105726 5.642824 4.477446 5.181412 5.168668 7.031877 7.600574 7.117746 8.166536 4.367068 2.559614 3.863832 3.087116 2.451895 0.000000 7.446927 8.605541 3.483022 4.646917 5.607756 6.027751 5.570945 6.748101 2.895169 2.204325 2.863435 3.486693 1.103781 4.330423 3.170896 4.870047 5.743006 6.989852 7.977910 7.448818 8.219223 3.892638 2.500450 2.313531 3.867217 3.716767 1.780768 0.000000 5.730749 8.419487 2.645711 4.213207 4.899743 4.927719 4.290609 6.210548 2.826885 2.196660 3.425733 2.837104 1.104326 4.643085 4.316530 3.919147 4.996705 5.647696 7.302078 5.934986 7.648918 3.835240 3.100197 2.929020 2.700837 3.186233 1.790837 1.786492 0.000000 7.875009 5.417996 3.361360 5.083380 3.236618 5.943605 4.681669 5.626491 2.807591 4.267181 2.199984 5.224066 5.170115 1.106126 2.820433 3.533275 5.433365 5.668456 6.210343 6.836291 5.471290 2.540624 4.424506 3.095614 5.454101 6.212547 6.190522 5.047796 5.336703 0.000000 6.809030 6.617975 2.605763 5.493383 3.204324 5.909391 3.663599 6.282577 2.807129 4.278540 2.204585 5.230535 4.761429 1.103579 3.513917 2.901560 5.752133 4.802436 6.823231 6.080843 6.192520 3.079951 4.807431 2.509837 5.154505 6.240928 5.860974 4.651673 4.575716 1.786917 0.000000 8.519730 7.202738 3.942359 6.289227 4.623154 7.220713 5.405312 7.214098 3.509569 4.806218 2.193220 6.061664 5.218389 1.105535 2.769900 4.503020 6.820092 6.567642 7.892240 7.808716 7.217339 3.762944 4.984603 2.515341 6.261755 6.957650 6.276904 4.765929 5.321000 1.790757 1.786018 0.000000 9.591994 7.537077 4.649580 5.852934 5.683070 7.501841 6.710487 7.198602 3.508355 4.131670 2.188594 5.588304 4.499604 2.719615 1.105033 5.590317 6.818065 8.001627 8.222370 8.956009 7.865285 3.817338 3.789477 2.553655 6.177593 6.198720 5.317009 3.815653 5.086761 3.075418 3.741656 2.483919 0.000000 8.987559 7.443746 4.210182 4.699507 5.538793 6.601342 6.457506 6.418552 2.877406 2.821966 2.220314 4.272284 3.160843 3.518543 1.104618 5.329837 5.882263 7.787779 7.645625 8.471463 7.625235 3.331754 2.253590 2.504775 5.021354 4.678163 3.781129 2.579228 4.010600 3.868263 4.383897 3.757740 1.782923 0.000000 9.041780 5.958321 4.183290 4.452244 4.721239 6.266316 6.204478 5.605325 2.779170 3.359958 2.203275 4.555998 4.299233 2.860328 1.107041 4.907022 5.403487 7.361558 6.665479 8.168874 6.395180 2.636532 2.828910 3.102328 5.280484 5.202267 5.041210 4.009872 4.999591 2.692175 3.875108 3.207956 1.784389 1.790642 0.000000 2.920454 7.506892 2.348776 5.010589 3.226345 4.027450 1.022209 5.791345 3.841473 4.463439 4.660764 4.373942 4.603348 4.754929 6.139729 2.058830 4.737547 2.146617 6.156311 2.837917 6.145202 4.274092 5.528744 4.566073 3.493934 5.233280 5.359421 5.213042 3.767575 5.181734 3.947167 5.627927 6.832308 6.482858 6.506511 0.000000 2.963081 7.441964 4.354436 6.476302 3.770509 4.851516 2.115074 6.383760 5.720426 6.596633 6.489309 6.305451 7.023938 6.075843 7.951487 3.290266 5.706779 1.105101 6.149811 2.178245 5.834190 5.757379 7.569820 6.614952 5.423563 7.219268 7.784221 7.627099 6.267369 6.196103 5.127421 6.908210 8.574242 8.503245 8.105659 2.527063 0.000000 3.795180 5.672631 3.916265 5.322378 2.453951 3.744540 2.080668 4.825269 4.982270 5.921837 5.915402 5.527205 6.721171 5.495876 7.211309 2.548288 4.399609 1.105556 4.466854 2.156545 4.045862 4.699899 6.749955 6.329276 4.823441 6.505202 7.482845 7.371454 6.205524 5.326425 4.754061 6.449576 7.919864 7.811345 7.137914 3.001748 1.790879 0.000000 7.501251 2.935758 5.030057 2.348276 3.896276 3.226087 5.746686 1.022108 4.431576 4.502231 5.629048 3.823016 6.002298 6.039793 5.777051 4.682697 2.057516 6.072815 2.147475 6.100914 2.835545 3.510408 4.403594 6.529715 4.279026 4.355333 6.331909 6.672543 6.407536 5.417792 6.328158 7.018661 6.755627 5.989420 5.061947 6.404918 7.139353 5.559379 0.000000 5.774146 3.795851 5.473396 3.912493 3.798739 2.449131 4.924845 2.079770 5.705747 5.994959 7.065784 4.957184 7.248221 7.168380 7.773388 4.507032 2.541374 4.513479 1.105673 4.116193 2.156720 4.969364 6.402261 7.792155 4.700997 5.585130 7.629491 8.110153 7.202730 6.645453 6.984007 8.243496 8.733684 8.111515 7.282340 5.688952 5.504958 3.937239 3.001830 0.000000 7.540752 2.957482 6.582325 4.354423 4.852542 3.765638 6.442218 2.115635 6.439589 6.656384 7.701363 5.700662 8.064659 7.823576 8.093226 5.763910 3.285196 6.169480 1.105020 5.897501 2.178067 5.528417 6.778170 8.568913 5.763904 6.206563 8.383942 8.852455 8.238574 7.125823 7.858672 8.839828 9.031639 8.411547 7.394539 7.232585 7.156825 5.478695 2.532359 1.790622 0.000000 2.443752 6.445976 4.149153 4.448219 3.544481 2.242023 2.720346 4.277476 5.167572 5.427772 6.507148 4.464817 6.079805 6.691678 7.698728 3.247027 3.429140 2.195641 4.209473 1.099754 4.689246 5.046043 6.315875 6.794786 3.545226 5.144359 6.506982 7.006605 5.544931 6.661791 6.115701 7.749718 8.616001 7.965535 7.676978 3.097165 3.104171 2.565937 5.218095 3.342283 5.101458 0.000000 2.431632 7.252261 5.443562 6.189640 4.540184 3.960492 3.449746 5.670853 6.617867 7.094961 7.795645 6.254561 7.683672 7.692758 9.094380 4.336843 5.075370 2.197557 5.198894 1.100467 5.380447 6.468471 8.009103 8.052317 5.318572 6.963520 8.182096 8.540110 7.032980 7.637779 6.945491 8.683914 9.920113 9.483716 9.077492 3.855676 2.536173 2.521108 6.628649 4.233445 6.000071 1.827304 0.000000 6.425784 2.440958 4.553134 4.141699 2.285388 3.557182 4.277385 2.712205 4.639703 5.531082 5.609126 5.139027 6.885398 5.270611 6.319178 3.481988 3.245803 4.145999 2.195524 4.652634 1.099803 3.721566 5.873512 6.483986 5.040411 6.078054 7.575977 7.474195 6.885719 4.545459 5.136657 6.249151 7.093545 6.956155 5.759616 5.238998 5.009508 3.240061 3.079567 2.572830 3.103333 4.248808 4.969097 0.000000 7.284774 2.431205 6.306915 5.440987 4.035281 4.535662 5.711348 3.448773 6.428270 7.191155 7.425358 6.589588 8.567096 7.045831 8.053936 5.156394 4.331173 5.189897 2.197324 5.402484 1.100400 5.487783 7.478878 8.311091 6.459613 7.408151 9.168566 9.218813 8.562608 6.254448 6.892586 7.981523 8.817864 8.667858 7.401085 6.683815 5.953432 4.198496 3.857434 2.515209 2.541226 5.028354 5.361488 1.828321 0.000000 0.2189834 0.2006151 0.1394826 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= 259 259 260 260 260 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 81514 LenC2= 14539 LenP2D= 44371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.28D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 255 255 257 257 257 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1838.53551282743 -1838.49809851124 0.037414316189 -1838.85037033912 -0.352271827875 -1838.82034894442 0.030021394698 -1838.98690092863 -0.166551984215 -1839.00762576318 -0.020724834550 -1839.00806335202 -0.000437588836 -1839.00818535598 -0.000122003961 -1839.00819172187 -0.000006365888 -1839.00848786386 -0.000296141997 -1839.00848722694 0.000000636925 -1839.00848860696 -0.000001380018 -1839.00848898115 -0.000000374197 -1839.00848904202 -0.000000060867 -1839.00848904491 -0.000000002885 -1839.00848904519 -0.000000000281 -1839.00848904527 -0.000000000083 -1839.00848904511 0.000000000159 -1839.00848905 18 1.832871153937e+03 -8.775703160874e+03 2.883024115810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.44764798e-01 6.79832470e-02 5.38901726e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016327052 -0.016477645 -0.032348660 -0.009738300 0.030255200 0.024075044 -0.006861595 -0.002414202 -0.008488108 -0.001266605 0.009872786 0.004234603 0.040923453 0.022274057 0.036027440 0.018284521 -0.054627942 -0.017456716 0.016192440 0.010250275 -0.000586503 -0.000572501 -0.019073507 0.005739759 -0.005064233 0.002362884 -0.002211476 -0.001636053 0.010686432 -0.002685717 -0.000934293 0.001459646 -0.002518167 -0.004071763 0.005460617 0.000028463 -0.007168401 -0.004302026 0.000034916 0.001219566 -0.005647288 0.002189100 -0.004989731 0.002892453 0.000560320 -0.032511016 -0.042697893 -0.029385599 0.002988032 0.060395981 0.019507795 -0.003173728 -0.009165727 0.016692353 0.013288245 0.003972619 -0.012968274 0.022226914 0.024285722 0.019317794 0.000002632 -0.036435933 -0.012160467 -0.007078383 -0.001892738 -0.001588389 0.003330873 -0.007579369 -0.003153575 0.005465856 0.003645485 0.002731902 -0.001556054 0.002436051 0.000205527 -0.005908912 -0.002866377 -0.002625561 0.000815449 0.003786104 -0.005331062 -0.004748435 0.001300268 0.001507808 0.001319895 -0.002909466 -0.000577035 0.004335118 0.004105304 0.001773131 0.000546077 -0.004533803 -0.000354666 -0.006369967 0.000157599 0.003053133 -0.004319944 -0.001154975 0.003338344 -0.002022519 0.003497150 -0.005099213 0.005772930 0.002792218 0.002432025 -0.001118737 0.002452785 0.003191757 0.003685816 0.006098476 -0.002205375 -0.006745657 -0.000018180 -0.007054192 -0.000898983 -0.001375659 -0.004153608 -0.006409414 0.007005598 0.002704601 -0.004158203 -0.005978738 0.002035387 -0.001930164 -0.009297993 0.004307610 -0.002624549 -0.002149846 0.001408231 0.008581817 0.006158311 -0.002347328 0.001225558 0.002995285 -0.001797353 0.060395981 0.013396392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1839.03294110612 -1839.03305789490 -0.000116788774 -1839.03305762225 0.000000272646 -1839.03305853588 -0.000000913634 -1839.03305882754 -0.000000291659 -1839.03305886592 -0.000000038372 -1839.03305886775 -0.000000001834 -1839.03305886794 -0.000000000194 -1839.03305886800 -0.000000000059 -1839.03305886801 -0.000000000011 -1839.03305887 10 1.832038234354e+03 -8.685219303758e+03 2.838474638407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V -100.685774 -100.685371 -18.799004 -18.796252 -18.748414 -18.747917 -14.032510 -14.032285 -10.048189 -10.047668 -9.955475 -9.953599 -9.952622 -9.952617 -9.952526 -9.951692 -9.916907 -9.908512 -9.892129 -9.889071 -9.878663 -9.164459 -9.164057 -6.989894 -6.989476 -6.976978 -6.976588 -6.976415 -6.976019 -1.007787 -1.003480 -0.928519 -0.924311 -0.860951 -0.860500 -0.767205 -0.765242 -0.750638 -0.714977 -0.683645 -0.680670 -0.632864 -0.627352 -0.614793 -0.580338 -0.575518 -0.544747 -0.539978 -0.531803 -0.510149 -0.498381 -0.483157 -0.457767 -0.450321 -0.438092 -0.423560 -0.418781 -0.408475 -0.405045 -0.403144 -0.395637 -0.393849 -0.391230 -0.382722 -0.379611 -0.371062 -0.362958 -0.356105 -0.352621 -0.351336 -0.341585 -0.333954 -0.329638 -0.329472 -0.325077 -0.317229 -0.304952 -0.301888 -0.293775 -0.286546 -0.277954 -0.258356 -0.257502 -0.252614 -0.251192 -0.249035 -0.243487 -0.236213 -0.232649 -0.224205 -0.224104 -0.029789 -0.029017 -0.014330 -0.005704 0.039684 0.049531 0.074320 0.081709 0.084219 0.089632 0.095868 0.099480 0.102679 0.107871 0.114372 0.116736 0.120825 0.123215 0.127984 0.130261 0.132900 0.140183 0.150032 0.152137 0.155087 0.158504 0.158622 0.165718 0.169083 0.176156 0.179044 0.184078 0.190811 0.195603 0.202004 0.204505 0.207853 0.211014 0.213526 0.218861 0.232034 0.237964 0.239384 0.244263 0.249294 0.252554 0.270805 0.275848 0.277698 0.285108 0.291094 0.307641 0.309951 0.319313 0.320114 0.321304 0.325573 0.331870 0.335951 0.341354 0.346793 0.354347 0.358915 0.370377 0.377887 0.380100 0.384265 0.395086 0.400707 0.406809 0.416211 0.441877 0.448653 0.457808 0.470175 0.479294 0.493358 0.494749 0.502231 0.514154 0.535117 0.544650 0.562933 0.574421 0.593037 0.602676 0.607236 0.617167 0.625280 0.656335 0.672260 0.682715 0.689961 0.704580 0.717728 0.730303 0.738206 0.743446 0.758783 0.766724 0.781371 0.802675 0.824719 0.828353 0.837992 0.863570 0.869601 0.874673 0.881218 0.901366 0.910591 0.915707 0.919904 0.932409 0.948607 0.953282 0.964951 0.983957 0.996968 1.005297 1.023553 1.040874 1.042686 1.054182 1.068346 1.077721 1.091358 1.105422 1.118643 1.126492 1.133271 1.136142 1.144850 1.155470 1.162496 1.171611 1.180729 1.194769 1.214433 1.253281 1.298773 1.309989 1.312967 1.320770 1.330305 1.341725 1.365235 1.438207 1.460343 1.497803 1.720210 1.747561 1.760416 1.820516 5.905592 5.905784 5.913983 5.914814 5.927116 5.929794 8.640493 8.646835 22.364190 22.396567 22.454521 22.492444 22.500429 22.557445 22.597206 22.600128 22.617195 22.636645 22.646478 22.671632 22.684556 31.479555 31.490153 41.518243 41.542902 41.563514 41.581117 217.510872 217.517726 137.017173 137.017173 29.116194 29.115919 29.117188 29.116971 22.045476 22.045537 15.959133 15.958986 15.958916 15.957478 15.958399 15.958748 15.957046 15.958038 15.957552 15.958756 15.956690 15.956999 15.956617 21.398269 21.398269 20.480142 20.480171 20.496843 20.496819 20.497715 20.497706 2.389170 2.426003 2.721768 2.776577 2.020844 2.016321 2.244105 2.410134 1.679516 1.469721 2.004089 2.040735 1.758122 1.605098 1.346093 1.728219 1.714395 1.614598 1.616997 1.446250 1.537835 1.590548 1.402033 1.257770 1.296406 1.260274 1.539331 1.430934 1.334889 1.475624 1.541643 1.390825 1.534444 1.393708 1.498096 1.648056 1.294387 1.421530 1.572374 1.323499 1.375123 1.196739 1.317368 1.617754 1.609823 1.581950 1.480095 1.711689 1.407124 1.483613 1.591906 1.428901 2.313676 2.319895 2.298038 2.305900 2.340198 2.249470 2.410707 2.407370 2.023755 1.984138 2.363967 2.403910 2.340296 2.435411 2.098963 2.132076 1.492909 1.409521 1.483081 1.458504 1.247456 1.293162 1.145407 1.260981 1.209989 1.329396 1.435264 1.331164 1.434551 1.405379 1.199329 1.374378 1.159395 1.072293 1.515337 1.353170 1.196830 1.406091 1.254030 1.346433 1.319099 1.756501 1.359842 1.095138 1.247836 1.356720 1.428220 1.565166 1.493616 1.665286 1.586783 1.459183 1.527971 1.303773 1.503649 1.348441 1.716956 1.460175 1.786691 1.696108 1.462449 1.749587 1.677781 1.613358 1.881237 1.871024 2.175103 2.048506 1.594038 1.683559 1.602292 1.789812 1.800577 1.927467 2.119674 2.138681 2.236900 2.370368 2.168631 2.365253 2.203554 1.984836 2.191604 2.463508 2.259457 2.895650 2.216760 3.119080 2.299531 2.290833 2.509983 2.204383 2.196295 1.984541 2.574179 2.854040 2.940733 2.428139 2.353692 2.374998 2.442117 2.658118 2.332118 3.102440 3.017484 2.367061 2.982659 2.824630 2.590660 2.704647 2.675942 2.861570 2.862033 2.898802 2.954266 2.968566 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74382 1.22405 0.97379 1.01275 1.07838 0.93077 1.79854 1.79808 1.79090 0.22815 0.22828 0.22878 0.86403 0.85744 0.76636 0.90416 0.89372 0.76421 0.74382 1.22405 0.97380 1.01274 1.07849 0.93084 1.80237 1.79007 1.79507 0.22798 0.22876 0.22846 0.91172 0.75693 0.81923 0.97877 0.72880 0.85334 1.13235 0.85936 0.93987 0.92016 1.10680 1.07193 1.24896 0.31028 0.29533 0.45335 1.13235 0.85938 0.94377 0.89779 1.01305 1.19121 1.22502 0.21999 0.40229 0.42333 1.13246 0.85923 0.96403 0.87002 1.14481 1.19123 1.06191 0.36652 0.39157 0.33391 1.13247 0.85924 0.96494 0.86575 1.22932 1.04166 1.12714 0.43938 0.26517 0.39231 1.15910 0.83122 0.82218 0.69903 1.01254 1.01030 1.10427 0.20690 0.16550 0.33817 1.15910 0.83123 0.82273 0.69490 1.01900 1.03831 1.07150 0.17972 0.23457 0.29240 1.17451 0.81389 0.74326 0.60152 0.93651 0.67537 0.91340 0.06951 -0.00219 0.05335 1.17431 0.81407 0.72410 0.58166 0.85709 0.91149 0.85576 0.00840 0.13881 0.02367 1.17433 0.81412 0.72432 0.56880 0.87194 0.86882 0.87292 0.09988 0.03708 0.05901 1.17443 0.81405 0.74256 0.66042 0.77931 0.94307 0.85761 0.03975 0.20435 0.11818 1.17422 0.81433 0.72096 0.71330 0.89033 0.92462 0.89866 0.19049 0.22468 0.19471 1.17425 0.81428 0.72314 0.71104 0.92015 0.91365 0.87212 0.20806 0.22104 0.16292 1.17425 0.81433 0.72347 0.70556 0.91464 0.87219 0.91794 0.23203 0.14621 0.22641 1.17452 0.81427 0.80184 0.13169 0.80302 0.84527 0.81769 0.09854 0.06103 0.12071 1.17452 0.81429 0.80280 0.12629 0.80752 0.83331 0.82370 0.08598 0.08673 0.10497 1.17430 0.81430 0.73329 0.60679 0.79516 0.93493 0.91459 0.08797 0.18945 0.10342 1.17430 0.81430 0.73339 0.60636 0.83449 0.93339 0.87729 0.10331 0.21884 0.05770 1.17448 0.81405 0.73456 0.79162 0.88594 0.93352 0.75977 0.15799 0.24389 0.08793 1.17448 0.81406 0.73484 0.78954 0.98789 0.78027 0.81094 0.27088 0.12348 0.09359 0.50941 0.22530 0.51466 0.25296 0.51651 0.26020 0.50662 0.23839 0.51553 0.26995 0.51045 0.27749 0.51183 0.26156 0.50811 0.25337 0.50909 0.27221 0.51180 0.25267 0.51120 0.27808 0.51033 0.27100 0.51356 0.26641 0.50939 0.27295 0.48650 0.18640 0.51138 0.24159 0.50522 0.24835 0.48623 0.18523 0.50505 0.24767 0.51125 0.24074 0.50105 0.15459 0.51024 0.23244 0.50145 0.16021 0.51024 0.23203 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 38 39 40 41 42 43 44 45 Cl Cl O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.086210 -0.085252 -0.338393 -0.308169 -0.315695 -0.317375 -0.349210 -0.343449 0.020884 -0.089369 -0.091228 -0.333709 -0.746286 -0.720667 -0.727021 0.331433 0.339887 -0.354185 -0.353376 -0.583749 -0.579988 0.265289 0.232382 0.223290 0.254988 0.214517 0.212064 0.226617 0.238520 0.218697 0.235531 0.210716 0.218671 0.220035 0.217658 0.327107 0.247029 0.246427 0.328535 0.247277 0.248009 0.344364 0.257324 0.338343 0.257734 0.00000 -3.49107757e-01 8.20387092e-02 5.57740503e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8873 0.2085 0.1418 0.9225 -125.5952 -141.4649 -155.5192 -6.4859 3.7009 -11.6178 15.2645 -0.6051 -14.6594 -6.4859 3.7009 -11.6178 -13.7320 31.8109 -22.9738 -18.9364 2.2575 5.1048 -57.0971 21.2123 18.9229 -23.1766 -4370.7914 -3777.0398 -2855.0226 110.5746 -160.3235 186.9382 -817.6373 -170.2690 -818.8590 -1370.8527 -1278.0077 -1197.7774 -279.0440 -15.2526 25.6716 0 -1839.0330589 2.85E-9 3.908E-5 11.3488062,-0.4498939,-10.8989123,-4.8221153,2.7515197,-8.6375816 C01 [X(C13H24Cl2N2O4)] -0.3491078 0.0820387 0.0557741 @ 0.000006934 -0.000008192 0.000021136 0.000005050 0.000003907 -0.000017732 0.000041963 0.000031380 -0.000066474 0.000031209 0.000002543 -0.000017160 0.000035086 0.000094257 -0.000107360 -0.000026123 0.000047606 -0.000035890 -0.000047104 0.000052925 -0.000065159 -0.000060257 0.000036627 -0.000040061 -0.000062467 0.000015058 0.000021581 0.000029024 -0.000061173 0.000025055 0.000055369 0.000029734 -0.000014632 0.000014221 -0.000021467 -0.000054963 -0.000030503 -0.000010574 -0.000012234 0.000021779 -0.000000975 0.000019842 -0.000003347 0.000029185 -0.000006115 -0.000085631 -0.000150749 0.000244668 -0.000014159 -0.000103231 0.000088919 0.000000980 -0.000004435 0.000019910 0.000046314 -0.000013181 -0.000000435 0.000061722 -0.000007574 -0.000015847 -0.000012882 -0.000039021 0.000039207 -0.000007711 0.000028842 0.000021887 -0.000011218 0.000018609 -0.000021098 -0.000007517 -0.000002782 -0.000029115 -0.000007043 -0.000022455 0.000006227 0.000037212 0.000013143 0.000025979 0.000010944 -0.000008488 0.000009037 0.000012017 0.000002547 -0.000000450 0.000010668 0.000015992 0.000005903 -0.000016201 -0.000012477 -0.000027890 -0.000001327 0.000015513 0.000006671 0.000001709 0.000015724 -0.000021348 0.000017459 0.000005844 -0.000022622 0.000011990 0.000003464 0.000005632 -0.000013570 -0.000001286 -0.000016345 0.000008947 -0.000012018 0.000016576 -0.000012518 0.000006292 0.000007418 -0.000004275 0.000005816 0.000024652 0.000031177 0.000011837 -0.000021575 -0.000003699 -0.000000842 -0.000005349 -0.000008161 0.000008780 0.000002247 -0.000016839 0.000002517 -0.000001823 -0.000022701 -0.000015896 0.000004196 -0.000009520 -0.000017520 0.000011346 -0.000007002 0.000016194 -0.000006412 319.0560999999998 AuxInfo=1/0/N:14,15,13,21,20,19,18,12,11,10,9,17,16,2,1,8,7,6,5,4,3/E:(1,2)/CRV:12.3,13.3,18.1,19.1/rA:45ClClOOO1O1NNCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s9;s4s10;s10;s11;s11;s3s5s7;s4s6s8;s7;s8;s1s18;s2s19;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s18;s18;s8;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000213168 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C13H24Cl2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.0560999999998 0 1 AuxInfo=1/0/N:14,15,13,21,20,19,18,12,11,10,9,17,16,2,1,8,7,6,5,4,3/E:(1,2)/CRV:12.3,13.3,18.1,19.1/rA:45ClClOOO1O1NNCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s9;s4s10;s10;s11;s11;s3s5s7;s4s6s8;s7;s8;s1s18;s2s19;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s18;s18;s8;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2361.inp" -scrdir="/scratch/" chk=000213168-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 000213168 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000340 0.000083 0.083095 0.025378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.279346e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2175.6733443936 274 624 274 91 91 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 45 45 45 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 0 0 0 0 0 0 0 0 319.0560999999998 AuxInfo=1/0/N:14,15,13,21,20,19,18,12,11,10,9,17,16,2,1,8,7,6,5,4,3/E:(1,2)/CRV:12.3,13.3,18.1,19.1/rA:45ClClOOO1O1NNCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s9;s4s10;s10;s11;s11;s3s5s7;s4s6s8;s7;s8;s1s18;s2s19;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s18;s18;s8;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.751852 0.000000 4.955869 6.340530 0.000000 6.275168 4.981651 3.514371 0.000000 5.183469 4.364530 2.366670 3.567040 0.000000 4.390342 5.202998 3.732574 2.365733 3.156279 0.000000 3.230952 6.593060 2.264775 4.678760 2.349424 3.588695 0.000000 6.614660 3.243739 4.750587 2.264993 3.507588 2.349802 5.123148 0.000000 6.301751 5.894113 1.500823 2.962383 2.843741 4.104872 3.661118 4.456492 0.000000 6.497462 6.610454 2.447035 2.466657 3.975273 4.045453 4.492740 4.547414 1.551852 0.000000 7.405897 6.664139 2.466441 4.401514 3.807240 5.624950 4.553817 5.796724 1.548330 2.628208 0.000000 5.764934 6.308236 2.922972 1.484532 3.920272 2.825444 4.344965 3.642008 2.559342 1.542670 3.976541 0.000000 6.596370 8.128458 2.999629 3.821315 5.076409 5.059775 4.956797 5.968488 2.589939 1.547214 3.139672 2.514967 0.000000 7.596395 6.384259 2.948588 5.276851 3.557112 6.119323 4.458013 6.169363 2.545198 3.971104 1.547430 5.100179 4.570535 0.000000 8.785152 6.840040 3.850916 4.756887 4.909264 6.467334 5.996732 6.192609 2.551611 3.086935 1.549406 4.508016 3.662188 2.542901 0.000000 4.389897 5.581946 1.404870 3.692128 1.261750 3.199314 1.375736 4.228897 2.486348 3.521943 3.480312 3.548006 4.307420 3.452392 4.816648 0.000000 5.575585 4.408817 3.785382 1.407343 3.114002 1.261013 4.232074 1.373894 3.682274 3.581800 5.173317 2.469753 4.860667 5.739219 5.760929 3.436736 0.000000 2.811090 6.583791 3.651570 5.411367 2.903870 3.761542 1.464366 5.301865 4.936061 5.737050 5.887716 5.329479 6.307846 5.627285 7.282383 2.480762 4.603738 0.000000 6.649623 2.812693 5.525481 3.650791 3.766334 2.902900 5.351944 1.463904 5.481661 5.809339 6.758485 4.914125 7.196665 6.851831 7.282743 4.663850 2.476890 5.141830 0.000000 1.903802 6.995437 4.407125 5.369758 3.801946 3.278668 2.489703 5.186333 5.619246 6.064868 6.805998 5.288945 6.598917 6.807438 8.121102 3.402400 4.400628 1.532712 4.983596 0.000000 7.014196 1.903519 5.476660 4.408574 3.312044 3.807858 5.207624 2.489113 5.454957 6.162764 6.492108 5.597887 7.578329 6.249146 7.057262 4.458062 3.403047 4.950659 1.532699 5.203279 0.000000 6.556717 4.796891 2.112672 2.569222 2.319475 3.769168 3.835731 3.623155 1.107151 2.186041 2.180993 2.766933 3.534977 2.737465 2.853253 2.488889 3.127963 4.889441 4.600776 5.567465 4.482458 0.000000 7.550421 6.545306 3.393176 2.643191 4.608419 4.682474 5.479067 4.685934 2.148007 1.108066 2.866590 2.147340 2.177671 4.259623 2.728010 4.385042 3.958230 6.680880 6.044134 7.015690 6.402049 2.476429 0.000000 7.337647 7.708538 2.653317 5.023792 4.486460 6.117064 4.694833 6.615043 2.165593 2.884288 1.108372 4.289011 2.808302 2.165396 2.174551 3.873246 5.824823 6.118999 7.595154 7.016519 7.400814 3.080014 3.276634 0.000000 4.670436 6.580662 2.603563 2.119845 3.645422 2.328729 3.551614 3.843282 2.845412 2.208799 4.304120 1.103985 2.823052 5.258815 5.142975 3.050742 2.500458 4.475145 4.893531 4.322499 5.568110 3.139366 3.089474 4.494002 0.000000 6.313942 7.067716 3.936418 2.088910 5.007333 3.457510 5.310956 4.228107 3.517836 2.186942 4.802520 1.104455 2.734617 6.055128 5.131155 4.619881 3.120142 6.250398 5.554545 6.028077 6.419966 3.770810 2.486478 5.010812 1.802803 0.000000 6.983696 8.716160 3.962973 4.060882 5.920185 5.364868 5.760305 6.303198 3.545615 2.198715 4.175383 2.699573 1.105726 5.642824 4.477445 5.181411 5.168668 7.031876 7.600574 7.117746 8.166536 4.367068 2.559614 3.863832 3.087115 2.451895 0.000000 7.446926 8.605541 3.483021 4.646916 5.607756 6.027751 5.570945 6.748101 2.895169 2.204324 2.863434 3.486693 1.103781 4.330422 3.170895 4.870047 5.743006 6.989851 7.977910 7.448817 8.219223 3.892638 2.500450 2.313531 3.867216 3.716767 1.780768 0.000000 5.730749 8.419487 2.645711 4.213207 4.899744 4.927718 4.290609 6.210548 2.826885 2.196659 3.425733 2.837104 1.104326 4.643084 4.316530 3.919147 4.996705 5.647695 7.302078 5.934986 7.648918 3.835240 3.100197 2.929020 2.700837 3.186233 1.790837 1.786491 0.000000 7.875008 5.417996 3.361359 5.083380 3.236617 5.943604 4.681669 5.626490 2.807590 4.267181 2.199984 5.224066 5.170115 1.106126 2.820434 3.533275 5.433365 5.668455 6.210343 6.836290 5.471290 2.540623 4.424506 3.095614 5.454100 6.212547 6.190522 5.047795 5.336702 0.000000 6.809030 6.617976 2.605763 5.493383 3.204324 5.909392 3.663599 6.282578 2.807129 4.278540 2.204586 5.230535 4.761429 1.103579 3.513918 2.901560 5.752133 4.802435 6.823232 6.080842 6.192521 3.079951 4.807431 2.509837 5.154505 6.240929 5.860973 4.651673 4.575716 1.786917 0.000000 8.519730 7.202738 3.942360 6.289227 4.623154 7.220713 5.405312 7.214098 3.509569 4.806218 2.193221 6.061665 5.218389 1.105535 2.769901 4.503020 6.820093 6.567641 7.892240 7.808715 7.217339 3.762945 4.984603 2.515341 6.261755 6.957651 6.276904 4.765929 5.321000 1.790757 1.786019 0.000000 9.591994 7.537077 4.649580 5.852934 5.683070 7.501841 6.710488 7.198602 3.508355 4.131670 2.188594 5.588305 4.499604 2.719615 1.105033 5.590318 6.818066 8.001627 8.222370 8.956009 7.865285 3.817339 3.789477 2.553656 6.177594 6.198721 5.317009 3.815654 5.086761 3.075418 3.741657 2.483919 0.000000 8.987559 7.443746 4.210182 4.699507 5.538793 6.601342 6.457506 6.418552 2.877406 2.821966 2.220313 4.272284 3.160844 3.518543 1.104617 5.329836 5.882263 7.787779 7.645626 8.471463 7.625235 3.331754 2.253589 2.504775 5.021354 4.678164 3.781129 2.579228 4.010600 3.868263 4.383897 3.757740 1.782923 0.000000 9.041780 5.958322 4.183290 4.452244 4.721239 6.266316 6.204479 5.605326 2.779170 3.359959 2.203274 4.555999 4.299233 2.860328 1.107041 4.907023 5.403488 7.361558 6.665480 8.168874 6.395181 2.636533 2.828911 3.102328 5.280485 5.202268 5.041210 4.009872 4.999591 2.692175 3.875108 3.207956 1.784388 1.790642 0.000000 2.920454 7.506892 2.348776 5.010590 3.226346 4.027451 1.022208 5.791346 3.841474 4.463439 4.660765 4.373943 4.603348 4.754928 6.139730 2.058830 4.737547 2.146616 6.156311 2.837917 6.145202 4.274092 5.528745 4.566074 3.493935 5.233280 5.359421 5.213042 3.767576 5.181734 3.947167 5.627926 6.832308 6.482859 6.506511 0.000000 2.963082 7.441963 4.354436 6.476302 3.770508 4.851515 2.115073 6.383760 5.720426 6.596633 6.489310 6.305451 7.023938 6.075842 7.951487 3.290266 5.706779 1.105101 6.149811 2.178245 5.834190 5.757379 7.569820 6.614952 5.423562 7.219268 7.784221 7.627098 6.267369 6.196102 5.127421 6.908209 8.574243 8.503245 8.105659 2.527063 0.000000 3.795181 5.672631 3.916265 5.322379 2.453952 3.744541 2.080668 4.825270 4.982270 5.921837 5.915403 5.527205 6.721171 5.495876 7.211310 2.548288 4.399610 1.105557 4.466854 2.156544 4.045862 4.699899 6.749956 6.329277 4.823441 6.505202 7.482846 7.371454 6.205524 5.326425 4.754062 6.449576 7.919864 7.811345 7.137915 3.001748 1.790879 0.000000 7.501251 2.935758 5.030057 2.348276 3.896275 3.226087 5.746686 1.022108 4.431575 4.502231 5.629048 3.823016 6.002298 6.039793 5.777051 4.682697 2.057515 6.072814 2.147475 6.100913 2.835545 3.510408 4.403594 6.529716 4.279026 4.355333 6.331908 6.672542 6.407535 5.417791 6.328158 7.018661 6.755627 5.989420 5.061948 6.404918 7.139352 5.559379 0.000000 5.774146 3.795851 5.473396 3.912494 3.798740 2.449132 4.924845 2.079770 5.705748 5.994960 7.065784 4.957184 7.248221 7.168380 7.773389 4.507032 2.541375 4.513479 1.105673 4.116194 2.156720 4.969364 6.402262 7.792156 4.700998 5.585130 7.629491 8.110153 7.202731 6.645452 6.984008 8.243496 8.733684 8.111515 7.282341 5.688952 5.504958 3.937240 3.001830 0.000000 7.540752 2.957481 6.582325 4.354423 4.852542 3.765638 6.442219 2.115636 6.439589 6.656385 7.701363 5.700662 8.064658 7.823576 8.093226 5.763911 3.285196 6.169480 1.105020 5.897501 2.178067 5.528416 6.778170 8.568914 5.763905 6.206563 8.383941 8.852455 8.238574 7.125822 7.858673 8.839828 9.031639 8.411546 7.394540 7.232585 7.156825 5.478695 2.532358 1.790621 0.000000 2.443752 6.445976 4.149153 4.448219 3.544481 2.242023 2.720346 4.277476 5.167572 5.427773 6.507149 4.464817 6.079806 6.691678 7.698728 3.247027 3.429140 2.195641 4.209473 1.099754 4.689245 5.046042 6.315875 6.794787 3.545227 5.144359 6.506983 7.006605 5.544931 6.661790 6.115700 7.749718 8.616001 7.965535 7.676978 3.097166 3.104171 2.565937 5.218095 3.342283 5.101457 0.000000 2.431632 7.252260 5.443561 6.189640 4.540183 3.960492 3.449745 5.670852 6.617866 7.094960 7.795645 6.254560 7.683671 7.692757 9.094380 4.336842 5.075370 2.197557 5.198894 1.100467 5.380446 6.468470 8.009103 8.052316 5.318571 6.963519 8.182096 8.540109 7.032979 7.637778 6.945490 8.683914 9.920112 9.483715 9.077492 3.855675 2.536172 2.521107 6.628648 4.233445 6.000071 1.827303 0.000000 6.425784 2.440958 4.553134 4.141699 2.285388 3.557182 4.277385 2.712205 4.639703 5.531083 5.609125 5.139027 6.885397 5.270611 6.319177 3.481988 3.245804 4.145999 2.195524 4.652633 1.099804 3.721565 5.873512 6.483986 5.040411 6.078054 7.575977 7.474194 6.885718 4.545458 5.136657 6.249150 7.093545 6.956154 5.759616 5.238998 5.009507 3.240061 3.079567 2.572831 3.103333 4.248808 4.969097 0.000000 7.284774 2.431205 6.306915 5.440987 4.035281 4.535662 5.711348 3.448774 6.428270 7.191156 7.425358 6.589588 8.567096 7.045831 8.053936 5.156394 4.331174 5.189897 2.197325 5.402484 1.100400 5.487783 7.478878 8.311092 6.459613 7.408152 9.168566 9.218813 8.562608 6.254448 6.892587 7.981523 8.817864 8.667858 7.401086 6.683815 5.953432 4.198496 3.857434 2.515208 2.541227 5.028354 5.361488 1.828322 0.000000 C13H24Cl2N2O4 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 0 0 0 0 0 0 0 0 319.0560999999998 AuxInfo=1/0/N:14,15,13,21,20,19,18,12,11,10,9,17,16,2,1,8,7,6,5,4,3/E:(1,2)/CRV:12.3,13.3,18.1,19.1/rA:45ClClOOO1O1NNCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s9;s9;s4s10;s10;s11;s11;s3s5s7;s4s6s8;s7;s8;s1s18;s2s19;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s18;s18;s8;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2189834 0.2006151 0.1394826 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= 16653 NPrTT= 81514 LenC2= 14539 LenP2D= 44371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.28D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 255 255 255 255 255 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1838.55947752129 -1838.43328729972 0.126190221567 -1838.83826737941 -0.404980079687 -1838.82788478562 0.010382593794 -1838.98706475701 -0.159179971398 -1839.03216482189 -0.045100064876 -1839.03256397907 -0.000399157181 -1839.03286723201 -0.000303252937 -1839.03287387526 -0.000006643250 -1839.03295764747 -0.000083772215 -1839.03295741349 0.000000233980 -1839.03295830312 -0.000000889624 -1839.03295856319 -0.000000260072 -1839.03295866188 -0.000000098693 -1839.03295866809 -0.000000006208 -1839.03295866822 -0.000000000130 -1839.03295866822 0.000000000004 -1839.03295866832 -0.000000000104 -1839.03295867 18 1.832038694813e+03 -8.685220155975e+03 2.838475158100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133154. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 2.34D+02 4.98D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 9.87D+01 2.41D+00. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 4.34D-01 5.12D-02. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.66D-04 9.41D-04. 75 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.09D-08 8.87D-06. 4 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 8.64D-13 1.26D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 3.85D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 621 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.215 1.118 195.027 -2.632 -15.224 152.545 348.828 33.029 312.314 -0.131 -30.964 228.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5125.500S 2017-11-17T13:38:47.000+01:00 -100.68578 -100.68537 -18.79900 -18.79626 -18.74841 -18.74788 -14.03250 -14.03227 -10.04817 -10.04765 -9.95547 -9.95360 -9.95262 -9.95261 -9.95252 -9.95169 -9.91690 -9.90851 -9.89213 -9.88907 -9.87868 -9.16446 -9.16405 -6.98990 -6.98947 -6.97698 -6.97658 -6.97642 -6.97601 -1.00778 -1.00347 -0.92851 -0.92430 -0.86095 -0.86049 -0.76720 -0.76524 -0.75063 -0.71498 -0.68364 -0.68067 -0.63286 -0.62735 -0.61480 -0.58033 -0.57552 -0.54474 -0.53997 -0.53180 -0.51015 -0.49838 -0.48316 -0.45776 -0.45032 -0.43809 -0.42355 -0.41877 -0.40847 -0.40504 -0.40314 -0.39564 -0.39385 -0.39123 -0.38272 -0.37961 -0.37106 -0.36296 -0.35610 -0.35262 -0.35134 -0.34159 -0.33395 -0.32964 -0.32947 -0.32508 -0.31723 -0.30495 -0.30189 -0.29378 -0.28654 -0.27795 -0.25835 -0.25750 -0.25261 -0.25119 -0.24903 -0.24348 -0.23620 -0.23264 -0.22419 -0.22410 -0.02979 -0.02901 -0.01431 -0.00570 0.03970 0.04953 0.07433 0.08172 0.08422 0.08964 0.09587 0.09948 0.10268 0.10787 0.11438 0.11674 0.12083 0.12322 0.12799 0.13027 0.13291 0.14019 0.15003 0.15215 0.15509 0.15852 0.15862 0.16572 0.16908 0.17617 0.17904 0.18408 0.19081 0.19561 0.20201 0.20450 0.20786 0.21104 0.21354 0.21886 0.23204 0.23797 0.23940 0.24425 0.24932 0.25255 0.27083 0.27586 0.27771 0.28513 0.29118 0.30769 0.30998 0.31933 0.32012 0.32131 0.32560 0.33188 0.33594 0.34134 0.34679 0.35435 0.35890 0.37038 0.37789 0.38011 0.38428 0.39509 0.40074 0.40681 0.41624 0.44189 0.44867 0.45782 0.47019 0.47930 0.49344 0.49478 0.50229 0.51422 0.53518 0.54467 0.56297 0.57442 0.59308 0.60271 0.60725 0.61716 0.62529 0.65635 0.67227 0.68275 0.68997 0.70460 0.71774 0.73031 0.73823 0.74347 0.75879 0.76673 0.78139 0.80271 0.82475 0.82835 0.83800 0.86358 0.86961 0.87466 0.88123 0.90137 0.91060 0.91574 0.91991 0.93239 0.94861 0.95329 0.96496 0.98397 0.99698 1.00529 1.02356 1.04088 1.04269 1.05420 1.06834 1.07773 1.09137 1.10544 1.11866 1.12650 1.13327 1.13615 1.14484 1.15548 1.16250 1.17161 1.18073 1.19477 1.21442 1.25328 1.29877 1.30998 1.31296 1.32079 1.33031 1.34173 1.36525 1.43824 1.46037 1.49782 1.72022 1.74755 1.76043 1.82057 5.90560 5.90578 5.91399 5.91487 5.92713 5.92980 8.64050 8.64684 22.36421 22.39659 22.45452 22.49244 22.50043 22.55744 22.59720 22.60014 22.61720 22.63664 22.64647 22.67164 22.68456 31.47957 31.49017 41.51825 41.54290 41.56352 41.58115 217.51087 217.51773 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 38 39 40 41 42 43 44 45 Cl Cl O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.086259 -0.085234 -0.338558 -0.308222 -0.315780 -0.317471 -0.349298 -0.343500 0.020819 -0.089098 -0.091406 -0.333674 -0.746527 -0.720646 -0.726928 0.331888 0.340180 -0.354261 -0.353501 -0.583631 -0.579961 0.265270 0.232308 0.223317 0.254988 0.214527 0.212087 0.226655 0.238568 0.218696 0.235515 0.210720 0.218666 0.219987 0.217647 0.327081 0.247043 0.246424 0.328514 0.247334 0.248026 0.344337 0.257309 0.338304 0.257744 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 21 Cl Cl O O O O N N C C C C C C C C C C C C C -0.086259 -0.085234 -0.338558 -0.308222 -0.315780 -0.317471 -0.022218 -0.014985 0.286088 0.143211 0.131912 0.135841 -0.069216 -0.055715 -0.070628 0.331888 0.340180 0.139206 0.141860 0.018015 0.016087 0.00000 2.24157496e-01 -2.81120282e-01 -5.00189104e-02 2.08215229e+02 1.11770284e+00 1.95026959e+02 -2.63219340e+00 -1.52235184e+01 1.52545312e+02 -3.0705 0.0016 0.0016 0.0020 5.3267 9.8738 24.3819 31.5001 35.4772 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3321 31.4676 35.4349 40.0409 54.5154 60.7756 63.9068 69.2034 86.6425 105.2494 121.4466 130.0847 132.0077 141.0875 150.6224 186.9123 198.3652 199.7469 213.5207 228.1652 237.4941 259.8366 277.3061 296.6405 306.0891 310.8559 353.3782 364.4305 381.8056 405.1249 457.3471 457.6462 483.3343 513.9898 536.2981 580.0540 592.6197 592.8541 613.4837 613.9969 667.5300 688.5933 694.0984 701.0290 805.8385 828.7416 840.5131 859.7412 870.9744 886.0372 917.5739 921.9592 949.2739 954.3884 962.2471 971.1431 979.7913 982.2950 991.1283 1046.1734 1048.4025 1079.5515 1093.3549 1121.1093 1129.7186 1141.9140 1152.7763 1174.0929 1178.6462 1182.9653 1186.6464 1201.4224 1206.6855 1226.9429 1242.5587 1246.7703 1271.3911 1291.8322 1310.3997 1315.9107 1316.4449 1324.4086 1336.3960 1355.7550 1362.8058 1366.6338 1367.4872 1380.3588 1395.6365 1398.6069 1443.4683 1446.1142 1452.2139 1454.8486 1465.0185 1472.2791 1474.5415 1480.3531 1482.9953 1487.5584 1492.7118 1493.2512 1497.9656 1652.3063 1660.7923 2975.4857 2981.3646 2985.9723 2988.7942 3000.5327 3011.2140 3011.4539 3017.0711 3024.2400 3054.0354 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