Gaussian 09 GINC-KIMIK2032 CBGUSER 000103942 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.20149999999984 0 1 AuxInfo=1/0/N:19,22,9,14,10,12,11,13,15,17,16,18,6,7,20,21,5,8,4,2,3,1/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s7;s6;s7;s8;s10;s11;s12;s13;s9;s2s15s17;s3s16s18;s14s19;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2565.inp" -scrdir="/scratch/" chk=000103942.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103942 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 8 36 20 37 21 38 5 6 7 23 8 9 10 12 11 13 14 19 24 15 25 16 26 17 27 18 28 22 29 20 30 21 31 20 32 21 33 22 34 35 1.3625 0.9725 1.361 0.9727 1.3611 0.9727 1.5457 1.4911 1.5456 1.1027 1.3687 1.37 1.3949 1.3948 1.3684 1.3685 1.3949 1.3949 1.083 1.3949 1.087 1.3949 1.085 1.3949 1.0848 1.395 1.0831 1.395 1.0868 1.3949 1.0867 1.3948 1.0867 1.3948 1.0866 1.3948 1.0866 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 20 21 5 5 5 6 6 7 4 4 8 4 4 10 4 4 11 1 1 5 5 5 19 6 6 15 7 7 16 6 6 17 7 7 18 8 8 22 10 10 20 11 11 21 12 12 20 13 13 21 9 9 22 2 2 15 3 3 16 14 14 19 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 37 38 6 7 23 7 23 23 8 9 9 10 12 12 11 13 13 5 14 14 19 24 24 15 25 25 16 26 26 17 27 27 18 28 28 22 29 29 20 30 30 21 31 31 20 32 32 21 33 33 22 34 34 15 17 17 16 18 18 19 35 35 109.0613 108.91 108.9005 115.5535 112.4513 104.0273 115.5555 103.498 103.7811 118.8411 117.3499 123.809 120.0104 119.9892 120.0004 118.0322 118.0145 123.9533 122.6578 119.2389 118.1033 118.0797 123.9756 117.9369 119.9978 120.9016 119.1003 118.0152 122.3579 119.6265 120.0003 122.3418 117.6518 118.0244 123.8732 118.0913 120.0077 120.7865 119.2058 120.0011 119.2802 120.7187 120.0136 119.2713 120.715 120.0038 119.6859 120.3099 119.999 119.679 120.3215 120.0099 120.0176 119.9721 119.957 120.0464 119.9965 119.9684 120.0372 119.9944 119.9905 120.0116 119.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 37 37 38 38 6 6 7 7 23 23 5 5 7 7 23 23 5 5 6 6 23 23 4 4 9 9 4 4 8 8 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 1 1 5 5 5 5 24 24 6 6 25 25 7 7 26 26 6 6 27 27 7 7 28 28 8 8 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 9 9 34 34 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 20 20 21 21 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 5 14 15 17 16 18 8 9 8 9 8 9 10 12 10 12 10 12 11 13 11 13 11 13 1 14 1 14 19 24 19 24 15 25 15 25 17 27 17 27 16 26 16 26 18 28 18 28 22 29 22 29 22 34 22 34 20 30 20 30 21 31 21 31 20 32 20 32 21 33 21 33 19 35 19 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 16 14 35 14 35 -179.9146 0.0845 -0.0355 -179.9791 -0.0327 -179.9845 -144.8396 35.1652 79.5221 -100.4732 -32.1263 147.8785 82.8706 -97.0899 -142.8763 37.1632 -30.1502 149.8893 -139.5111 40.5269 84.8515 -95.1105 -27.7098 152.3282 -0.0053 179.9955 179.9896 -0.0096 179.9996 1.0402 0.0046 -178.9547 -179.9617 -0.1561 -0.0012 179.8044 179.9681 0.886 0.0076 -179.0745 -179.9578 -0.1541 0.0017 179.8055 179.9642 1.203 0.0047 -178.7566 -179.9923 -0.014 0.0069 179.9852 0.0031 -179.759 179.0263 -0.7358 0.0 179.9596 -179.8091 0.1505 -0.0051 179.9588 -179.8144 0.1495 -0.0129 -179.8092 179.1116 -0.6848 -0.0077 -179.7501 178.8265 -0.9159 0.0004 179.9276 -179.9783 -0.051 -179.9489 -0.0053 0.0921 -179.9642 -179.9498 0.0021 0.0868 -179.9613 179.9553 0.0117 -0.2496 179.8068 179.9563 0.0045 -0.303 179.7452 -0.0055 -179.9327 179.7567 -0.1705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11983 LenP2D= 38669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.51D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00262 0.00492 0.01534 0.01565 0.01648 0.01804 0.02142 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02161 0.02164 0.02166 0.02170 0.02172 0.02201 0.02205 0.02207 0.02234 0.02240 0.02298 0.02320 0.02351 0.02423 0.02454 0.02483 0.05773 0.06330 0.06558 0.14422 0.15163 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16007 0.16013 0.16051 0.16111 0.16811 0.18467 0.19331 0.21274 0.22002 0.22022 0.22189 0.22307 0.22966 0.23000 0.23612 0.24146 0.24466 0.24842 0.25009 0.25042 0.25514 0.25755 0.28493 0.30566 0.33681 0.34771 0.35156 0.35188 0.35195 0.35210 0.35232 0.35263 0.35278 0.35347 0.35438 0.35586 0.35664 0.37333 0.41948 0.42186 0.42544 0.42664 0.43260 0.43366 0.44254 0.46206 0.46369 0.46477 0.46503 0.46513 0.46574 0.47601 0.48639 0.49764 0.50462 0.50865 0.52517 0.52728 0.52829 0.52839 0.52975 0.58045 RFO step: Lambda=-3.22466949D-08. 1 2 0.00060085 0.00000024 0.00000021 0.00000003 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 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 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 2.66502 1.86877 2.66187 1.86945 2.66253 1.86945 2.90171 2.90822 2.90731 2.09401 2.68713 2.67202 2.67906 2.67988 2.67670 2.67941 2.67102 2.67328 2.07014 2.66563 2.07304 2.66604 2.07252 2.66550 2.06967 2.66497 2.07013 2.66972 2.07562 2.67631 2.07543 2.67581 2.07535 2.66865 2.06761 2.66871 2.06764 2.66878 2.06925 2.07022 1.93342 1.93194 1.93144 1.96004 1.95618 1.84945 1.96997 1.86668 1.85139 2.08198 2.15016 2.05078 2.07876 2.14496 2.05925 2.08511 2.13747 2.06017 2.03357 2.12747 2.12210 2.12421 2.06888 2.09003 2.12039 2.08223 2.08056 2.11932 2.08327 2.08059 2.11813 2.08584 2.07910 2.11864 2.08628 2.07817 2.08881 2.09730 2.09707 2.08403 2.09714 2.10201 2.08462 2.09652 2.10203 2.08779 2.11913 2.07626 2.08669 2.12012 2.07637 2.08934 2.09469 2.09915 2.14396 2.04245 2.09677 2.14391 2.04235 2.09692 2.09108 2.08883 2.10326 -3.10435 0.04657 -0.00423 3.14138 -0.00806 3.13857 -2.67049 0.49623 1.37350 -1.74297 -0.63835 2.52837 1.35107 -1.76797 -2.70020 0.46394 -0.67070 2.49345 -2.61717 0.55653 1.43209 -1.67740 -0.60650 2.56720 0.03590 -3.11499 -3.12940 0.00290 3.11008 -0.04367 -0.00681 3.12263 -3.11926 0.01697 0.00089 3.13711 3.11791 -0.03972 -0.00136 3.12418 -3.10920 0.03402 0.00171 -3.13826 3.10808 -0.04856 -0.00184 3.12470 3.13589 -0.00606 0.00409 -3.13786 0.00369 -3.14048 -3.12561 0.01341 0.00131 -3.13789 -3.13492 0.00907 0.00066 -3.13679 3.14064 0.00319 -0.00037 3.13736 -3.12598 0.01176 -0.00041 3.13757 -3.12701 0.01096 -0.00733 3.13968 3.13462 -0.00155 -3.14054 -0.00308 -0.00135 3.13611 -3.13937 -0.00296 -0.00193 3.13448 3.14032 0.00262 0.00249 -3.13521 3.13954 0.00284 0.00147 -3.13522 0.00354 3.13967 -3.13547 0.00066 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00012 0.00010 0.00006 0.00006 -0.00006 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00007 0.00013 -0.00006 0.00008 -0.00004 -0.00004 0.00007 0.00001 -0.00008 0.00002 -0.00015 0.00013 0.00003 -0.00005 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00006 0.00005 0.00005 -0.00013 0.00008 0.00003 0.00002 -0.00005 0.00003 -0.00001 -0.00001 0.00004 -0.00008 0.00004 0.00003 -0.00005 0.00002 0.00000 0.00005 -0.00004 0.00001 0.00006 -0.00007 0.00004 0.00001 -0.00005 0.00000 0.00005 -0.00005 -0.00158 -0.00176 -0.00019 -0.00015 0.00016 0.00019 0.00019 0.00028 0.00019 0.00028 0.00022 0.00031 -0.00064 -0.00067 -0.00067 -0.00070 -0.00065 -0.00068 0.00001 0.00017 -0.00002 0.00014 -0.00004 0.00012 -0.00001 0.00017 -0.00010 0.00008 -0.00006 -0.00007 0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00005 -0.00002 0.00003 0.00025 0.00031 0.00009 0.00016 -0.00025 -0.00031 -0.00009 -0.00015 0.00003 0.00003 -0.00016 -0.00016 -0.00006 -0.00002 -0.00005 -0.00001 0.00001 0.00004 0.00001 0.00005 0.00001 0.00001 -0.00006 -0.00006 -0.00002 0.00004 -0.00007 0.00000 -0.00001 0.00004 0.00005 0.00010 0.00013 -0.00001 0.00013 -0.00002 -0.00001 -0.00005 -0.00005 -0.00009 -0.00008 -0.00011 -0.00008 -0.00011 0.00002 0.00006 -0.00004 0.00000 0.00009 0.00011 0.00004 0.00006 -0.00002 0.00013 -0.00006 0.00008 2.66485 1.86876 2.66174 1.86944 2.66246 1.86945 2.90169 2.90810 2.90715 2.09402 2.68720 2.67206 2.67914 2.67983 2.67668 2.67948 2.67105 2.67318 2.07016 2.66555 2.07304 2.66602 2.07254 2.66551 2.06967 2.66489 2.07015 2.66967 2.07562 2.67637 2.07542 2.67580 2.07534 2.66863 2.06761 2.66877 2.06763 2.66880 2.06924 2.07021 1.93354 1.93204 1.93150 1.96010 1.95611 1.84943 1.96998 1.86669 1.85140 2.08194 2.15019 2.05079 2.07869 2.14510 2.05919 2.08519 2.13743 2.06013 2.03364 2.12749 2.12203 2.12423 2.06873 2.09016 2.12042 2.08218 2.08058 2.11935 2.08327 2.08057 2.11816 2.08584 2.07908 2.11865 2.08622 2.07822 2.08886 2.09717 2.09715 2.08406 2.09716 2.10196 2.08465 2.09651 2.10202 2.08783 2.11905 2.07629 2.08672 2.12006 2.07640 2.08934 2.09474 2.09910 2.14397 2.04251 2.09670 2.14395 2.04235 2.09687 2.09109 2.08888 2.10321 -3.10592 0.04481 -0.00441 3.14123 -0.00790 3.13876 -2.67030 0.49651 1.37369 -1.74269 -0.63813 2.52868 1.35043 -1.76864 -2.70088 0.46324 -0.67135 2.49277 -2.61716 0.55670 1.43207 -1.67726 -0.60654 2.56732 0.03589 -3.11482 -3.12949 0.00299 3.11002 -0.04373 -0.00678 3.12265 -3.11927 0.01695 0.00091 3.13713 3.11793 -0.03967 -0.00138 3.12421 -3.10895 0.03433 0.00180 -3.13811 3.10784 -0.04887 -0.00193 3.12455 3.13592 -0.00603 0.00393 -3.13802 0.00362 -3.14050 -3.12566 0.01340 0.00132 -3.13784 -3.13490 0.00912 0.00067 -3.13678 3.14058 0.00313 -0.00040 3.13740 -3.12605 0.01175 -0.00042 3.13760 -3.12696 0.01106 -0.00720 3.13967 3.13475 -0.00157 -3.14055 -0.00313 -0.00139 3.13602 -3.13945 -0.00307 -0.00201 3.13436 3.14033 0.00268 0.00244 -3.13521 3.13962 0.00295 0.00151 -3.13516 0.00352 3.13980 -3.13553 0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.002984 0.000601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.766881e-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 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 8 36 20 37 21 38 5 6 7 23 8 9 10 12 11 13 14 19 24 15 25 16 26 17 27 18 28 22 29 20 30 21 31 20 32 21 33 22 34 35 1.4103 0.9889 1.4086 0.9893 1.409 0.9893 1.5355 1.539 1.5385 1.1081 1.422 1.414 1.4177 1.4181 1.4165 1.4179 1.4134 1.4146 1.0955 1.4106 1.097 1.4108 1.0967 1.4105 1.0952 1.4102 1.0955 1.4128 1.0984 1.4162 1.0983 1.416 1.0982 1.4122 1.0941 1.4122 1.0941 1.4123 1.095 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 20 21 5 5 5 6 6 7 4 4 8 4 4 10 4 4 11 1 1 5 5 5 19 6 6 15 7 7 16 6 6 17 7 7 18 8 8 22 10 10 20 11 11 21 12 12 20 13 13 21 9 9 22 2 2 15 3 3 16 14 14 19 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 37 38 6 7 23 7 23 23 8 9 9 10 12 12 11 13 13 5 14 14 19 24 24 15 25 25 16 26 26 17 27 27 18 28 28 22 29 29 20 30 30 21 31 31 20 32 32 21 33 33 22 34 34 15 17 17 16 18 18 19 35 35 110.777 110.6919 110.6631 112.302 112.0808 105.9658 112.8712 106.9529 106.0766 119.2888 123.195 117.5012 119.1043 122.8974 117.9862 119.4682 122.4683 118.039 116.5151 121.8952 121.5875 121.7083 118.5382 119.7498 121.4892 119.303 119.2071 121.4283 119.3623 119.2092 121.3602 119.5098 119.1237 121.3892 119.535 119.0704 119.6803 120.1664 120.1533 119.4063 120.1572 120.4364 119.44 120.1219 120.4377 119.6216 121.4173 118.9607 119.5585 121.4737 118.9674 119.7106 120.0169 120.2723 122.8396 117.0238 120.1363 122.8369 117.0177 120.1447 119.8103 119.6813 120.5076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 37 37 38 38 6 6 7 7 23 23 5 5 7 7 23 23 5 5 6 6 23 23 4 4 9 9 4 4 8 8 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 1 1 5 5 5 5 24 24 6 6 25 25 7 7 26 26 6 6 27 27 7 7 28 28 8 8 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 9 9 34 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 20 20 21 21 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 5 14 15 17 16 18 8 9 8 9 8 9 10 12 10 12 10 12 11 13 11 13 11 13 1 14 1 14 19 24 19 24 15 25 15 25 17 27 17 27 16 26 16 26 18 28 18 28 22 29 22 29 22 34 22 34 20 30 20 30 21 31 21 31 20 32 20 32 21 33 21 33 19 35 19 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 16 14 35 14 -177.8659 2.6683 -0.2421 179.9878 -0.4621 179.8266 -153.0079 28.4316 78.6959 -99.8646 -36.5746 144.8649 77.4108 -101.297 -154.7102 26.582 -38.4281 142.864 -149.9527 31.8867 82.0526 -96.108 -34.7497 147.0897 2.0568 -178.4756 -179.3012 0.1664 178.1944 -2.502 -0.3902 178.9134 -178.7205 0.9721 0.0508 179.7434 178.6433 -2.2759 -0.0782 179.0026 -178.1438 1.9489 0.098 -179.8093 178.0801 -2.7824 -0.1055 179.032 179.6735 -0.3473 0.2346 -179.7862 0.2112 -179.9364 -179.0841 0.7683 0.0753 -179.7876 -179.6176 0.5195 0.0379 -179.7249 179.9453 0.1825 -0.0214 179.7577 -179.1056 0.6735 -0.0233 179.7692 -179.1647 0.6278 -0.4201 179.8905 179.6007 -0.0887 -179.9398 -0.1766 -0.0773 179.6859 -179.8724 -0.1698 -0.1104 179.5922 179.9269 0.1503 0.1424 -179.6343 179.8822 0.1626 0.0844 -179.6351 0.203 179.8898 -179.6491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 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32.5104 1.7393 -79.0301 4.9987 93.9226 -2.2268 12.8724 38.6550 1.6911 -4276.9498 -3312.6753 -862.5979 47.8813 152.8110 59.3492 -65.4046 -17.8455 28.4450 -1316.6800 -907.8306 -685.2823 -144.5165 -174.6638 -26.2427 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 0 276.20149999999984 AuxInfo=1/0/N:19,22,9,14,10,12,11,13,15,17,16,18,6,7,20,21,5,8,4,2,3,1/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s7;s6;s7;s8;s10;s11;s12;s13;s9;s2s15s17;s3s16s18;s14s19;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.383970 0.000000 6.614268 9.638733 0.000000 2.804209 5.792563 5.791211 0.000000 2.408602 6.510724 6.545402 1.535520 0.000000 4.237972 4.253959 6.518243 1.538963 2.553385 0.000000 3.267578 6.566744 4.253205 1.538484 2.549676 2.564329 0.000000 1.410267 7.832690 6.910614 2.552679 1.421969 3.825916 3.281873 0.000000 3.693900 6.233821 7.258771 2.595100 1.413973 2.972821 3.514396 2.424499 0.000000 4.746957 3.751252 7.848627 2.549651 3.269346 1.417699 3.835095 4.370194 3.584148 0.000000 3.910886 6.988473 3.751857 2.552905 3.807031 3.328092 1.416450 4.345489 4.880516 4.433864 0.000000 5.394459 3.703296 6.222869 2.598122 3.530158 1.418130 2.976541 4.897008 3.598920 2.430605 3.650816 0.000000 3.899758 7.230337 3.702837 2.592180 2.973462 3.492817 1.417881 3.634320 3.555956 4.860108 2.429992 3.530492 0.000000 2.468418 8.743635 7.882747 3.867250 2.474944 4.991198 4.552134 1.413441 2.815705 5.432291 5.682037 5.980386 4.612986 0.000000 6.153703 2.480637 8.760069 3.862221 4.542679 2.467544 4.999249 5.709268 4.569428 1.410590 5.509421 2.820409 5.929231 6.677372 0.000000 4.933960 7.960574 2.480677 3.863739 4.970608 4.587466 2.465909 5.414098 5.953122 5.764443 1.410808 4.617240 2.818999 6.653097 6.746825 0.000000 6.669488 2.405428 7.325521 3.893692 4.734463 2.466303 4.368975 6.124516 4.579975 2.817858 4.895319 1.410522 4.888480 7.133336 2.451178 5.788289 0.000000 4.924678 8.175022 2.405676 3.889452 4.359007 4.708782 2.466189 4.856298 4.915522 6.100625 2.818617 4.521306 1.410240 5.758239 7.096145 2.451078 5.781924 0.000000 4.224292 7.335606 8.189640 3.896127 2.470459 4.367682 4.723039 2.814724 1.414638 4.819916 6.103714 4.965161 4.548743 2.444190 5.727873 7.100953 5.850621 5.805981 0.000000 6.988855 1.408603 8.525381 4.384817 5.145800 2.846592 5.210035 6.464700 4.991402 2.440756 5.698421 2.439868 5.935942 7.434108 1.416244 6.753295 1.412191 6.956057 6.186844 0.000000 5.367578 8.505116 1.408952 4.383222 5.188829 5.154590 2.845465 5.624146 5.962774 6.480228 2.441133 4.984163 2.438870 6.682360 7.450090 1.415977 6.180742 1.412223 6.969925 7.316902 0.000000 3.748090 8.524534 8.471710 4.392477 2.857857 5.208900 5.146690 2.443606 2.444584 5.620436 6.440469 6.007121 5.000195 1.412756 6.685977 7.404060 7.016002 6.180104 1.412255 7.314382 7.287786 0.000000 2.407056 6.206436 6.196356 1.108103 2.126444 2.142615 2.130497 2.642355 3.381150 2.666761 2.638045 3.388612 3.390763 4.028090 4.046714 4.024647 4.558195 4.557470 4.552177 4.817166 4.806050 4.808100 0.000000 4.568165 5.332921 7.313177 2.797098 2.163192 2.617239 3.664709 3.416545 1.095471 3.252905 4.986758 2.892866 3.695975 3.911082 3.981569 6.032600 3.689325 5.008139 2.176975 4.162795 6.036437 3.436260 3.719467 0.000000 4.281887 4.643230 8.312761 2.730929 3.231503 2.176149 4.165751 4.032308 3.739363 1.097004 4.727585 3.426972 5.279038 5.050664 2.168725 6.124423 3.914838 6.562561 4.821183 3.431920 6.918141 5.387699 2.474773 3.700830 0.000000 4.016399 6.798303 4.643340 2.738331 4.133341 3.332012 2.175450 4.625326 5.296086 4.145314 1.096733 3.860530 3.426418 6.024710 5.190325 2.168721 4.963437 3.915330 6.558142 5.535988 3.431905 6.864873 2.431335 5.399245 4.318126 0.000000 5.486625 4.570393 5.312535 2.814318 3.699621 2.177314 2.629844 5.006692 3.781061 3.426568 3.315751 1.095220 2.827800 6.068307 3.915510 4.022105 2.166289 3.626240 5.095280 3.427697 4.149046 6.103022 3.730509 3.140168 4.336952 3.806419 0.000000 3.989713 7.246889 4.569984 2.805606 2.644919 3.627662 2.177563 3.350740 2.850366 4.931320 3.426105 3.666048 1.095464 4.074595 5.967441 3.914353 4.962979 2.165657 3.667732 5.975369 3.426820 4.205699 3.742853 3.032700 5.342203 4.336593 3.034575 0.000000 2.721830 9.764954 8.372572 4.735192 3.466233 5.952855 5.315222 2.182778 3.914048 6.344297 6.311282 6.994767 5.379231 1.098370 7.620382 7.207881 8.173687 6.399856 3.441169 8.446877 7.243976 2.182020 4.726324 5.009399 5.851379 6.613650 7.062971 4.920707 0.000000 6.746936 2.746684 9.787683 4.729486 5.300310 3.459004 5.961689 6.340987 5.316017 2.180029 6.421718 3.918660 6.947470 7.230662 1.098270 7.693819 3.448509 8.140974 6.346667 2.188112 8.467798 7.234405 4.747506 4.803512 2.497663 5.989544 5.013750 6.966222 8.116483 0.000000 5.669173 8.484683 2.746585 4.732369 5.928703 5.363522 3.457202 6.311248 6.970721 6.421237 2.179813 5.391493 3.917205 7.580019 7.336475 1.098229 6.446193 3.448373 8.140711 7.344208 2.187852 8.407442 4.720415 7.037850 6.745858 2.497164 4.865916 5.012543 8.071369 8.228346 0.000000 7.579131 2.599077 7.423739 4.785635 5.601092 3.462940 5.020831 7.006659 5.341504 3.911859 5.481764 2.189897 5.335571 7.977702 3.435135 6.169378 1.094134 6.038234 6.551620 2.165119 6.420466 7.779840 5.518126 4.377435 5.008805 5.648887 2.514029 5.405784 9.033548 4.342664 6.791365 0.000000 5.665065 8.849035 2.599303 4.780253 5.016955 5.557763 3.463122 5.460485 5.362853 6.962426 3.912633 5.254277 2.190246 6.159378 7.911320 3.435044 6.444877 1.094150 6.068905 7.683004 2.165234 6.434703 5.522614 5.444105 7.453565 5.009302 4.285344 2.513910 6.769676 8.971580 4.342534 6.586042 0.000000 5.319078 7.416983 8.877666 4.772954 3.456480 5.000833 5.570113 3.909689 2.179459 5.388497 6.972821 5.394728 5.276900 3.438896 6.088048 7.927988 6.092542 6.472361 1.094999 6.408347 7.707315 2.180050 5.504476 2.506040 5.492674 7.458296 5.523097 4.309543 4.349543 6.668970 8.986825 6.684047 6.619144 0.000000 4.637960 9.416023 9.336922 5.487822 3.953358 6.275311 6.203011 3.435259 3.441827 6.629279 7.492851 7.035616 5.960670 2.174578 7.634628 8.407092 7.992100 7.062653 2.182989 8.260223 8.214142 1.095514 5.879252 4.347171 6.362965 7.934510 7.115926 5.111350 2.506958 8.123425 9.413610 8.722634 7.208577 2.520397 0.000000 0.988913 9.333915 7.130994 3.790207 3.250452 5.218058 4.156308 1.989030 4.409864 5.665866 4.716071 6.375356 4.651110 2.523438 7.065080 5.609498 7.649990 5.554195 4.688635 7.945688 5.980010 3.926157 3.361995 5.368558 5.115454 4.817758 6.440369 4.694820 2.351393 7.599564 6.286754 8.558221 6.208783 5.770091 4.643825 0.000000 8.673985 0.989271 10.427946 6.237155 6.899161 4.724053 7.159817 8.148829 6.644311 3.938345 7.568246 4.422474 7.920853 9.024097 2.539977 8.621698 3.244463 8.934931 7.683707 1.986851 9.251364 8.817491 6.525157 5.814719 4.658553 7.272523 5.374745 7.924940 10.010462 2.383544 9.117842 3.570205 9.648856 7.765601 9.679457 9.593312 0.000000 7.029765 9.936536 0.989270 6.236702 7.133691 6.923061 4.722616 7.475644 7.948555 8.185227 3.938331 6.658699 4.421502 8.525817 9.069785 2.539634 7.707502 3.244470 8.944529 8.853331 1.986830 9.205033 6.509906 7.996764 8.624065 4.657999 5.817404 5.373955 8.981130 10.063624 2.383079 7.808959 3.570339 9.675066 10.100450 7.534719 10.701827 0.000000 0.2924318 0.2279430 0.1495337 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= 245 245 245 245 245 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11918 LenP2D= 38271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.86D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -957.635983386319 -957.755071514642 -0.119088128324 -957.961676094686 -0.206604580043 -957.981530804052 -0.019854709366 -958.005986695874 -0.024455891822 -958.007845611472 -0.001858915598 -958.007942315724 -0.000096704252 -958.007961055571 -0.000018739847 -958.007945607846 0.000015447725 -958.007945786186 -0.000000178341 -958.007946133136 -0.000000346949 -958.007946351878 -0.000000218743 -958.007946383262 -0.000000031383 -958.007946384220 -0.000000000959 -958.007946384459 -0.000000000239 -958.007946384432 0.000000000026 -958.007946384463 -0.000000000030 -958.007946384 17 9.549485499702e+02 -5.606475830323e+03 2.007704871300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21800930e-02 7.14795689e-01 1.20256911e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002922806 -0.026789806 0.021847941 0.021584601 -0.018884444 -0.018227362 -0.024564238 -0.011519284 -0.021053741 -0.022970461 0.011665172 0.029079956 0.021049156 -0.074749337 0.014690424 -0.014199295 0.001595330 -0.008587029 0.057223877 0.047674037 0.009233772 -0.008413894 0.035021767 -0.010010995 0.004020690 0.023270068 -0.023976724 0.006254427 0.001464627 0.004305843 -0.014604588 -0.022012184 0.013010908 0.009786602 -0.005101192 -0.007875704 -0.022343865 -0.011677143 -0.023809143 -0.003713814 0.013728172 -0.002535019 -0.001740815 0.008021593 0.010239690 0.004214425 -0.004521548 0.014303666 0.000414592 -0.008840691 -0.012734574 -0.007909645 0.001952040 -0.018242360 0.007195657 0.007001226 -0.016159384 -0.013479670 0.006437313 0.003853838 0.012142748 0.009332232 0.004644857 -0.001984731 0.010282156 -0.002993198 -0.003133074 0.002101738 0.005467440 0.004537963 -0.008688031 0.002492698 -0.003073925 0.003806557 0.004326401 0.004241551 0.001904879 0.004872048 -0.007604029 -0.000752896 -0.000599855 0.003881025 0.007297638 -0.000839394 -0.005229892 0.005158377 0.004978860 0.007369656 0.000976583 0.004705453 -0.004216863 -0.006462514 0.004858636 0.003969268 -0.003740096 -0.003500571 -0.005032723 -0.002419330 -0.004108076 0.002606771 0.002714194 -0.005606160 -0.001208208 0.006143919 -0.001637787 -0.008999587 0.008143058 0.008560897 0.013636093 0.001799333 0.008183446 -0.006782980 -0.011333512 0.008840300 0.074749337 0.015041941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.040915406018 -958.040961481134 -0.000046075116 -958.040961344810 0.000000136324 -958.040961690586 -0.000000345776 -958.040961735528 -0.000000044942 -958.040961738139 -0.000000002611 -958.040961738244 -0.000000000105 -958.040961738245 0.000000000000 -958.040961738219 0.000000000026 -958.040961738 9 9.532412999798e+02 -5.549125961486e+03 1.980121205787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.793820 -18.789447 -18.787669 -9.965981 -9.964155 -9.962091 -9.912796 -9.912388 -9.909214 -9.908304 -9.907231 -9.906595 -9.904916 -9.904727 -9.904098 -9.901642 -9.901089 -9.899617 -9.899520 -9.898964 -9.897793 -9.897214 -0.970802 -0.966205 -0.964307 -0.787319 -0.770520 -0.768317 -0.721485 -0.676122 -0.675177 -0.670743 -0.669821 -0.663391 -0.609823 -0.567424 -0.561685 -0.558612 -0.539655 -0.535079 -0.514380 -0.489651 -0.488738 -0.486514 -0.443762 -0.439497 -0.428016 -0.415402 -0.405514 -0.398145 -0.386908 -0.385700 -0.385544 -0.373315 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0.544521 0.552127 0.558134 0.567384 0.582219 0.607136 0.620408 0.624233 0.632186 0.634641 0.641257 0.652957 0.666046 0.685110 0.690258 0.700062 0.706363 0.710851 0.721992 0.723987 0.733350 0.744181 0.749164 0.755290 0.762192 0.773878 0.792713 0.859533 0.864657 0.870074 0.894008 0.896647 0.919037 0.924062 0.936011 0.938592 0.955301 0.965278 0.979440 0.983765 0.999988 1.011194 1.029565 1.043591 1.053917 1.065481 1.066405 1.089631 1.105408 1.133033 1.145818 1.171406 1.186038 1.204462 1.221357 1.239204 1.265652 1.286050 1.333798 1.381051 1.388079 1.471949 1.487402 1.492828 1.516779 1.722715 1.730299 1.746053 22.265329 22.370046 22.384486 22.545148 22.554217 22.564447 22.579879 22.583855 22.588902 22.648778 22.663100 22.674771 22.695085 22.714846 22.717174 22.749426 22.784573 22.790886 22.795890 41.521922 41.522886 41.526600 29.116870 29.117011 29.117024 15.955522 15.957346 15.957356 15.955960 15.953885 15.954385 15.956246 15.954696 15.954560 15.954706 15.954544 15.954622 15.954621 15.954319 15.955738 15.954345 15.954577 15.954303 15.954577 2.575850 2.582163 2.582191 1.489171 1.547569 1.547815 1.548529 1.607219 1.612692 1.671007 1.734431 1.779092 1.685711 1.564828 1.534222 1.479695 1.669516 1.622533 1.575601 1.496200 1.420427 1.425357 1.311883 1.359527 1.380096 1.416279 1.445993 1.358908 1.352877 1.299674 1.356172 1.199847 1.207436 1.329992 1.379134 1.346743 1.353684 1.780024 1.753622 1.456092 1.947408 1.654411 1.638782 1.706209 1.683957 1.507615 1.579969 1.610465 1.547587 1.135899 1.160205 1.186716 1.627557 1.667148 1.629709 1.329069 1.420913 1.457199 1.590725 1.628772 1.631505 1.479257 1.469296 1.469359 1.500789 1.418290 1.467145 1.568992 1.661241 1.706902 1.182916 1.238907 1.423506 1.371521 1.496149 1.439839 1.307853 1.586788 1.511528 1.589434 1.643569 1.646149 1.700816 1.797572 1.348072 1.558091 1.090157 1.089378 1.137549 1.126748 1.295082 1.445556 1.415668 1.548463 1.401330 1.482134 1.460433 1.482119 1.454455 1.485936 1.307926 1.378007 1.694919 1.655910 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57.408115 57.407556 57.407647 57.401365 57.395366 57.398929 57.399390 57.398754 57.400147 57.389562 57.383192 57.385591 57.385927 105.845483 105.845376 105.845095 9.532412999798D+02 PT4045.600S 2017-07-29T05:17:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.415030 -0.412197 -0.413410 -0.517062 0.334265 0.542460 0.566864 0.142241 -0.364838 -0.452056 -0.450233 -0.385362 -0.380295 -0.447307 -0.435306 -0.442873 -0.386394 -0.396687 -0.281494 0.308817 0.307322 -0.227050 0.222695 0.277724 0.243094 0.245426 0.268767 0.274648 0.213461 0.217983 0.218251 0.250249 0.249311 0.230541 0.229438 0.359961 0.352206 0.351874 0.00000 -9.96209 -9.91280 -9.91239 -9.90921 -9.90830 -9.90723 -9.90660 -9.90492 -9.90473 -9.90410 -9.90164 -9.90109 -9.89962 -9.89952 -9.89896 -9.89779 -9.89721 -0.97080 -0.96620 -0.96431 -0.78732 -0.77052 -0.76832 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79382 -18.78945 -18.78767 -9.96598 -9.96416 -9.96209 -9.91280 -9.91239 -9.90921 -9.90830 -9.90723 -9.90660 -9.90492 -9.90473 -9.90410 -9.90164 -9.90109 -9.89962 -9.89952 -9.89896 -9.89779 -9.89721 -0.97080 -0.96620 -0.96431 -0.78732 -0.77052 -0.76832 -0.72149 -0.67612 -0.67518 -0.67074 -0.66982 -0.66339 -0.60982 -0.56742 -0.56168 -0.55861 -0.53965 -0.53508 -0.51438 -0.48965 -0.48874 -0.48651 -0.44376 -0.43950 -0.42802 -0.41540 -0.40551 -0.39814 -0.38691 -0.38570 -0.38554 -0.37332 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85945 0.94694 0.90174 1.16717 1.18319 1.10491 0.38124 0.40852 0.35518 1.13231 0.85944 0.94864 0.89945 0.98203 1.24621 1.22464 0.22190 0.47584 0.44516 1.13231 0.85944 0.94854 0.89948 1.16282 1.10527 1.18481 0.41000 0.32621 0.40773 1.17423 0.81388 0.71130 0.77901 0.86572 0.85692 0.93532 0.03880 0.05329 0.24325 1.17436 0.81384 0.74889 0.42425 0.84120 0.87820 0.87315 0.04517 -0.08780 -0.02164 1.17438 0.81388 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0.90475 0.16133 0.12445 0.16800 1.17438 0.81416 0.75029 0.53207 0.83658 0.89361 0.88499 0.17555 0.02082 0.18416 1.17448 0.81404 0.77519 0.32974 0.79189 0.84591 0.88563 -0.02734 0.09366 0.03892 1.17448 0.81404 0.77512 0.32963 0.77740 0.82724 0.91886 0.08147 0.04917 -0.02511 1.17442 0.81414 0.75531 0.53015 0.82212 0.91823 0.86107 0.13279 0.13481 0.07319 0.50927 0.24212 0.51445 0.22673 0.51613 0.24700 0.51623 0.25095 0.51460 0.22758 0.51533 0.22843 0.51340 0.27182 0.51364 0.26977 0.51371 0.27056 0.51152 0.23967 0.51171 0.24063 0.51582 0.25730 0.51587 0.25822 0.48422 0.15901 0.48554 0.16277 0.48560 0.16302 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.440644 -0.435615 -0.436614 -0.471725 0.310382 0.458720 0.490261 0.113456 -0.349768 -0.402291 -0.406816 -0.360926 -0.360797 -0.405049 -0.394587 -0.394800 -0.365907 -0.367360 -0.266621 0.277882 0.277688 -0.216239 0.248607 0.258817 0.236872 0.232819 0.257821 0.256242 0.214780 0.216585 0.215732 0.248803 0.247660 0.226878 0.225909 0.356765 0.351693 0.351386 0.00000 9.51607685e-03 7.25106820e-01 1.11701330e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0242 1.8430 2.8392 3.3850 -116.3701 -113.6175 -121.9012 2.1935 -2.2293 -4.3896 0.9262 3.6787 -4.6049 2.1935 -2.2293 -4.3896 98.0206 20.6815 2.8350 -91.8257 6.8115 83.6016 -4.8791 16.0605 31.3495 1.1303 -4230.5559 -3436.3837 -850.6330 43.1502 115.1869 95.4987 -85.8206 -24.8909 13.9183 -1334.6463 -958.1827 -727.2431 -120.0766 -174.7237 -32.6069 0 -958.0409617 4.842E-9 1.735E-5 0.6885928,2.7350534,-3.4236462,1.6308088,-1.6574223,-3.2635644 C01 [X(C19H16O3)] 0.0095161 0.7251068 1.1170133 @ -0.000016942 0.000012623 -0.000054031 -0.000027772 0.000011695 0.000020949 0.000011865 0.000010716 -0.000003932 -0.000007594 -0.000007929 -0.000026083 0.000036720 -0.000035903 -0.000007693 -0.000040206 -0.000015730 -0.000016546 0.000031318 0.000011785 0.000030316 -0.000025213 0.000008020 0.000067765 -0.000001457 0.000044043 -0.000021689 0.000030915 -0.000004297 0.000005179 -0.000007835 -0.000000667 -0.000019343 0.000003846 0.000001522 0.000008982 -0.000032945 -0.000013623 -0.000033625 0.000004317 -0.000000118 -0.000026639 -0.000021353 0.000010284 0.000014091 0.000000560 0.000006166 -0.000009431 0.000000327 0.000002999 0.000014547 0.000023015 0.000029913 0.000004798 0.000007522 -0.000027835 0.000017976 0.000026303 -0.000028516 -0.000022138 -0.000015922 -0.000017134 0.000004109 0.000004250 0.000005508 0.000015897 -0.000002084 -0.000001580 0.000006143 0.000000944 -0.000011231 0.000008394 -0.000004917 -0.000005449 0.000002162 -0.000006546 0.000002666 0.000002924 -0.000002234 0.000002685 -0.000000373 0.000006830 0.000011370 0.000004276 0.000004739 -0.000009479 0.000005652 -0.000005686 -0.000012510 0.000001604 -0.000003500 0.000009950 -0.000008281 -0.000004571 0.000000766 0.000002428 0.000003559 0.000006956 -0.000001642 0.000004264 0.000002902 0.000008005 0.000010327 -0.000004004 -0.000000579 0.000026501 0.000004620 0.000016182 -0.000003701 -0.000010257 -0.000001133 -0.000007642 0.000009076 -0.000009223 276.20149999999984 AuxInfo=1/0/N:19,22,9,14,10,12,11,13,15,17,16,18,6,7,20,21,5,8,4,2,3,1/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s7;s6;s7;s8;s10;s11;s12;s13;s9;s2s15s17;s3s16s18;s14s19;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000103942 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:19,22,9,14,10,12,11,13,15,17,16,18,6,7,20,21,5,8,4,2,3,1/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s7;s6;s7;s8;s10;s11;s12;s13;s9;s2s15s17;s3s16s18;s14s19;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3264.inp" -scrdir="/scratch/" chk=000103942-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 000103942 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000087 0.000026 0.021318 0.006380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.325380e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1657.7225213331 252 592 252 77 77 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 38 38 38 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 0 276.20149999999984 AuxInfo=1/0/N:19,22,9,14,10,12,11,13,15,17,16,18,6,7,20,21,5,8,4,2,3,1/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s7;s6;s7;s8;s10;s11;s12;s13;s9;s2s15s17;s3s16s18;s14s19;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.383970 0.000000 6.614268 9.638733 0.000000 2.804208 5.792564 5.791211 0.000000 2.408602 6.510724 6.545402 1.535520 0.000000 4.237972 4.253959 6.518243 1.538964 2.553385 0.000000 3.267578 6.566744 4.253205 1.538484 2.549676 2.564329 0.000000 1.410267 7.832689 6.910614 2.552678 1.421969 3.825915 3.281872 0.000000 3.693899 6.233821 7.258771 2.595101 1.413972 2.972821 3.514396 2.424499 0.000000 4.746957 3.751252 7.848627 2.549652 3.269346 1.417699 3.835094 4.370194 3.584148 0.000000 3.910886 6.988473 3.751857 2.552905 3.807031 3.328092 1.416450 4.345488 4.880516 4.433864 0.000000 5.394459 3.703296 6.222868 2.598122 3.530158 1.418131 2.976540 4.897007 3.598920 2.430605 3.650815 0.000000 3.899758 7.230337 3.702837 2.592180 2.973462 3.492818 1.417881 3.634320 3.555956 4.860107 2.429992 3.530492 0.000000 2.468418 8.743635 7.882747 3.867250 2.474944 4.991197 4.552134 1.413441 2.815704 5.432291 5.682037 5.980385 4.612986 0.000000 6.153703 2.480637 8.760069 3.862221 4.542679 2.467544 4.999249 5.709268 4.569429 1.410590 5.509421 2.820409 5.929231 6.677372 0.000000 4.933960 7.960574 2.480677 3.863739 4.970608 4.587466 2.465909 5.414097 5.953122 5.764442 1.410808 4.617239 2.818999 6.653097 6.746824 0.000000 6.669488 2.405428 7.325520 3.893693 4.734463 2.466303 4.368975 6.124515 4.579975 2.817857 4.895319 1.410522 4.888479 7.133336 2.451177 5.788288 0.000000 4.924678 8.175021 2.405676 3.889453 4.359007 4.708783 2.466189 4.856298 4.915522 6.100624 2.818617 4.521306 1.410240 5.758239 7.096145 2.451078 5.781923 0.000000 4.224292 7.335606 8.189640 3.896127 2.470459 4.367682 4.723039 2.814724 1.414638 4.819916 6.103713 4.965160 4.548742 2.444189 5.727874 7.100953 5.850621 5.805981 0.000000 6.988855 1.408602 8.525381 4.384818 5.145801 2.846593 5.210035 6.464700 4.991403 2.440757 5.698421 2.439868 5.935942 7.434109 1.416245 6.753295 1.412191 6.956057 6.186845 0.000000 5.367578 8.505117 1.408952 4.383223 5.188829 5.154591 2.845466 5.624145 5.962774 6.480228 2.441133 4.984163 2.438871 6.682360 7.450090 1.415978 6.180742 1.412223 6.969925 7.316903 0.000000 3.748090 8.524534 8.471710 4.392476 2.857856 5.208899 5.146689 2.443605 2.444583 5.620436 6.440468 6.007120 5.000195 1.412755 6.685977 7.404059 7.016002 6.180104 1.412255 7.314382 7.287786 0.000000 2.407056 6.206436 6.196355 1.108102 2.126445 2.142615 2.130497 2.642355 3.381150 2.666761 2.638044 3.388611 3.390762 4.028091 4.046714 4.024646 4.558194 4.557470 4.552177 4.817166 4.806050 4.808100 0.000000 4.568164 5.332921 7.313176 2.797099 2.163191 2.617239 3.664709 3.416544 1.095471 3.252905 4.986757 2.892865 3.695974 3.911082 3.981570 6.032600 3.689325 5.008138 2.176975 4.162796 6.036436 3.436259 3.719467 0.000000 4.281887 4.643230 8.312761 2.730929 3.231503 2.176149 4.165751 4.032308 3.739363 1.097004 4.727585 3.426972 5.279037 5.050664 2.168725 6.124423 3.914838 6.562561 4.821183 3.431920 6.918142 5.387699 2.474773 3.700830 0.000000 4.016399 6.798304 4.643340 2.738331 4.133341 3.332013 2.175450 4.625325 5.296086 4.145315 1.096733 3.860531 3.426418 6.024710 5.190325 2.168720 4.963437 3.915330 6.558142 5.535988 3.431905 6.864872 2.431335 5.399245 4.318127 0.000000 5.486626 4.570393 5.312535 2.814319 3.699621 2.177315 2.629845 5.006692 3.781062 3.426568 3.315751 1.095220 2.827800 6.068307 3.915510 4.022105 2.166289 3.626240 5.095280 3.427697 4.149046 6.103021 3.730509 3.140168 4.336952 3.806420 0.000000 3.989713 7.246889 4.569985 2.805605 2.644918 3.627662 2.177563 3.350739 2.850366 4.931320 3.426105 3.666047 1.095464 4.074594 5.967440 3.914353 4.962979 2.165658 3.667732 5.975369 3.426821 4.205699 3.742852 3.032699 5.342202 4.336593 3.034576 0.000000 2.721829 9.764954 8.372572 4.735192 3.466233 5.952855 5.315221 2.182778 3.914048 6.344298 6.311282 6.994766 5.379231 1.098371 7.620382 7.207881 8.173687 6.399856 3.441169 8.446878 7.243976 2.182021 4.726325 5.009399 5.851379 6.613650 7.062971 4.920707 0.000000 6.746936 2.746685 9.787682 4.729486 5.300310 3.459003 5.961689 6.340987 5.316017 2.180029 6.421717 3.918660 6.947470 7.230662 1.098269 7.693818 3.448509 8.140974 6.346667 2.188112 8.467798 7.234404 4.747506 4.803512 2.497663 5.989544 5.013749 6.966221 8.116483 0.000000 5.669174 8.484683 2.746585 4.732369 5.928703 5.363523 3.457202 6.311248 6.970721 6.421237 2.179813 5.391492 3.917205 7.580019 7.336474 1.098229 6.446193 3.448373 8.140711 7.344208 2.187852 8.407442 4.720415 7.037850 6.745858 2.497163 4.865916 5.012544 8.071368 8.228346 0.000000 7.579132 2.599076 7.423739 4.785636 5.601092 3.462940 5.020831 7.006658 5.341505 3.911859 5.481765 2.189897 5.335571 7.977702 3.435135 6.169378 1.094134 6.038234 6.551620 2.165119 6.420467 7.779839 5.518126 4.377435 5.008805 5.648888 2.514029 5.405783 9.033548 4.342664 6.791365 0.000000 5.665065 8.849034 2.599304 4.780252 5.016954 5.557763 3.463122 5.460484 5.362853 6.962426 3.912633 5.254277 2.190246 6.159378 7.911320 3.435045 6.444877 1.094149 6.068904 7.683004 2.165234 6.434703 5.522614 5.444104 7.453564 5.009302 4.285344 2.513910 6.769675 8.971579 4.342534 6.586042 0.000000 5.319077 7.416983 8.877665 4.772953 3.456479 5.000833 5.570112 3.909688 2.179458 5.388497 6.972820 5.394727 5.276900 3.438895 6.088048 7.927987 6.092541 6.472360 1.094998 6.408347 7.707315 2.180049 5.504475 2.506039 5.492673 7.458296 5.523096 4.309542 4.349543 6.668969 8.986825 6.684047 6.619143 0.000000 4.637960 9.416022 9.336922 5.487822 3.953358 6.275311 6.203011 3.435259 3.441827 6.629279 7.492851 7.035616 5.960670 2.174578 7.634628 8.407092 7.992099 7.062653 2.182989 8.260223 8.214142 1.095514 5.879252 4.347171 6.362965 7.934510 7.115926 5.111349 2.506959 8.123425 9.413610 8.722634 7.208577 2.520397 0.000000 0.988913 9.333915 7.130993 3.790206 3.250452 5.218057 4.156307 1.989031 4.409864 5.665867 4.716070 6.375356 4.651109 2.523438 7.065080 5.609497 7.649989 5.554195 4.688635 7.945688 5.980010 3.926157 3.361995 5.368557 5.115454 4.817758 6.440369 4.694819 2.351392 7.599563 6.286754 8.558221 6.208782 5.770091 4.643825 0.000000 8.673985 0.989272 10.427946 6.237155 6.899161 4.724052 7.159817 8.148828 6.644311 3.938344 7.568246 4.422474 7.920852 9.024097 2.539977 8.621698 3.244463 8.934930 7.683707 1.986851 9.251364 8.817491 6.525156 5.814720 4.658553 7.272523 5.374744 7.924939 10.010462 2.383544 9.117841 3.570205 9.648855 7.765601 9.679457 9.593311 0.000000 7.029766 9.936536 0.989270 6.236702 7.133692 6.923062 4.722617 7.475644 7.948556 8.185227 3.938331 6.658698 4.421502 8.525818 9.069785 2.539634 7.707501 3.244470 8.944529 8.853331 1.986830 9.205033 6.509906 7.996764 8.624065 4.657999 5.817404 5.373955 8.981130 10.063624 2.383079 7.808960 3.570340 9.675066 10.100451 7.534719 10.701827 0.000000 C19H16O3 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 0 276.20149999999984 AuxInfo=1/0/N:19,22,9,14,10,12,11,13,15,17,16,18,6,7,20,21,5,8,4,2,3,1/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s7;s6;s7;s8;s10;s11;s12;s13;s9;s2s15s17;s3s16s18;s14s19;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2924318 0.2279430 0.1495337 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= 13530 NPrTT= 69888 LenC2= 11918 LenP2D= 38271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.86D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -957.704876509119 -957.806750544897 -0.101874035778 -958.004094408388 -0.197343863491 -958.024731859960 -0.020637451571 -958.038297592442 -0.013565732482 -958.040829923845 -0.002532331403 -958.040975442044 -0.000145518198 -958.040985976969 -0.000010534925 -958.040985077666 0.000000899303 -958.040985464841 -0.000000387175 -958.040985498154 -0.000000033313 -958.040985768085 -0.000000269932 -958.040985798632 -0.000000030547 -958.040985799887 -0.000000001255 -958.040985800031 -0.000000000144 -958.040985800002 0.000000000029 -958.040985800034 -0.000000000031 -958.040985800 17 9.532411649508e+02 -5.549125852452e+03 1.980121180368e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227642. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.35D+02 7.71D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 9.34D+01 1.63D+00. 114 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 3.71D-01 4.57D-02. 114 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 2.77D-04 1.42D-03. 87 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 6.57D-08 1.34D-05. 12 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 5.79D-12 2.04D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.30D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 558 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.076 3.680 223.397 -3.468 -3.302 173.857 421.746 8.710 393.485 -12.047 1.194 385.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3921.500S 2017-07-29T05:33:54.000+02:00 -18.79382 -18.78945 -18.78766 -9.96598 -9.96415 -9.96209 -9.91280 -9.91239 -9.90921 -9.90830 -9.90723 -9.90660 -9.90492 -9.90473 -9.90410 -9.90165 -9.90109 -9.89962 -9.89952 -9.89896 -9.89780 -9.89722 -0.97080 -0.96620 -0.96430 -0.78732 -0.77052 -0.76832 -0.72149 -0.67612 -0.67518 -0.67074 -0.66982 -0.66339 -0.60982 -0.56742 -0.56168 -0.55861 -0.53966 -0.53508 -0.51438 -0.48965 -0.48874 -0.48652 -0.44376 -0.43950 -0.42802 -0.41540 -0.40551 -0.39814 -0.38691 -0.38570 -0.38554 -0.37331 -0.37250 -0.36695 -0.35435 -0.35017 -0.34902 -0.33570 -0.33060 -0.32861 -0.31559 -0.30646 -0.30189 -0.29660 -0.29151 -0.29084 -0.28670 -0.27688 -0.27370 -0.22720 -0.22387 -0.22012 -0.19674 -0.19322 -0.18389 -0.04271 -0.03959 -0.03006 -0.02626 -0.02105 -0.01622 0.03067 0.03456 0.03619 0.08884 0.09047 0.09148 0.09772 0.10184 0.10562 0.12566 0.13149 0.13776 0.14182 0.14643 0.15190 0.15483 0.15658 0.16074 0.16876 0.16985 0.17178 0.19028 0.19331 0.19862 0.20747 0.21736 0.22485 0.22935 0.23641 0.24896 0.25786 0.26129 0.26817 0.27373 0.27789 0.28059 0.28723 0.29773 0.30697 0.31266 0.31382 0.32097 0.32727 0.33628 0.33957 0.34290 0.34741 0.35439 0.35697 0.36212 0.36360 0.36996 0.37049 0.37196 0.38384 0.38988 0.39338 0.39686 0.40363 0.40784 0.41061 0.42107 0.42501 0.42836 0.43252 0.43751 0.44147 0.45413 0.45751 0.46150 0.46189 0.46726 0.48153 0.50247 0.50701 0.51199 0.51721 0.52698 0.52927 0.54453 0.55212 0.55811 0.56738 0.58221 0.60713 0.62041 0.62423 0.63218 0.63464 0.64124 0.65295 0.66604 0.68512 0.69025 0.70007 0.70636 0.71085 0.72199 0.72399 0.73335 0.74419 0.74915 0.75528 0.76219 0.77387 0.79271 0.85952 0.86465 0.87008 0.89400 0.89665 0.91904 0.92406 0.93600 0.93858 0.95530 0.96528 0.97944 0.98376 0.99998 1.01119 1.02957 1.04359 1.05391 1.06548 1.06641 1.08963 1.10540 1.13304 1.14582 1.17140 1.18603 1.20446 1.22135 1.23920 1.26564 1.28604 1.33380 1.38105 1.38808 1.47195 1.48740 1.49283 1.51678 1.72272 1.73031 1.74605 22.26533 22.37004 22.38448 22.54515 22.55422 22.56445 22.57988 22.58385 22.58890 22.64878 22.66310 22.67477 22.69508 22.71484 22.71717 22.74942 22.78457 22.79088 22.79589 41.52192 41.52289 41.52660 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.440636 -0.435618 -0.436619 -0.471659 0.310348 0.458749 0.490129 0.113461 -0.349801 -0.402326 -0.406776 -0.360936 -0.360773 -0.405043 -0.394570 -0.394814 -0.365889 -0.367354 -0.266616 0.277894 0.277729 -0.216243 0.248622 0.258814 0.236874 0.232809 0.257838 0.256239 0.214775 0.216571 0.215737 0.248794 0.247660 0.226887 0.225911 0.356760 0.351694 0.351378 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 22 O O O C C C C C C C C C C C C C C C C C C C -0.083876 -0.083924 -0.085241 -0.223037 0.310348 0.458749 0.490129 0.113461 -0.090987 -0.165452 -0.173967 -0.103098 -0.104534 -0.190269 -0.177999 -0.179077 -0.117095 -0.119693 -0.039729 0.277894 0.277729 0.009668 0.00000 2.82637445e-02 7.42819715e-01 1.10501027e+00 2.41075728e+02 3.68040253e+00 2.23396807e+02 -3.46822390e+00 -3.30247203e+00 1.73857219e+02 -8.0216 0.0002 0.0007 0.0009 3.7591 7.4801 23.7920 31.6644 39.2666 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2179 31.6273 39.2346 42.5979 51.1967 66.4529 146.2900 155.8172 164.7514 203.8927 234.6514 238.8439 285.7885 334.9544 341.4036 344.3115 350.5223 352.8446 389.9207 398.4552 409.4318 411.9596 440.5493 450.2348 495.4786 510.6674 521.7660 538.1007 565.9269 570.9688 620.0868 633.8741 639.1100 705.3726 721.6167 727.3722 754.6318 775.0705 786.8748 790.0558 807.0522 809.9104 818.1618 833.8690 838.1955 856.7024 865.0422 871.8013 934.9398 936.7832 940.6526 967.0956 972.7605 979.2029 1004.4093 1004.6355 1040.2459 1068.1663 1101.3685 1105.1420 1142.7455 1144.8434 1150.4783 1166.0181 1172.2328 1178.9185 1181.6789 1194.7721 1205.6172 1240.9026 1244.9489 1245.7720 1264.2012 1269.3094 1307.0784 1328.4131 1332.4536 1383.5916 1394.4623 1396.9662 1422.6576 1427.2328 1437.1092 1490.9547 1499.4600 1501.3117 1595.7321 1599.1616 1601.4932 1610.7088 1624.1056 1626.5427 2995.6417 3106.9610 3107.4610 3109.2524 3132.1064 3133.1216 3134.4082 3136.8843 3141.7957 3144.6606 3164.9442 3167.7698 3169.1993 3581.4866 3582.0965 3584.3123 3.8759 4.2722 4.1085 7.0458 5.9048 5.4952 6.0362 5.9256 4.9724 7.2112 5.5081 5.7245 4.1066 3.2637 1.2008 1.2793 5.3864 1.1338 4.0644 3.8220 2.9249 2.9341 4.2428 3.6106 3.9755 3.1745 4.2474 4.2184 4.1304 4.4698 5.6866 7.0130 6.6583 3.7221 3.8474 3.4820 1.4282 3.6938 2.7023 4.2766 1.5597 2.5503 2.0651 1.6933 1.6531 1.8271 3.2810 3.4661 1.3963 1.4136 1.3801 1.3579 1.3429 1.3265 2.8159 2.8567 2.1786 2.5024 1.4383 1.4198 1.3924 1.4155 1.2720 1.7209 1.3417 1.1132 1.1169 1.9450 2.1908 2.5420 2.7698 2.8060 1.6239 1.6300 1.3759 1.3101 1.3123 5.7543 5.8247 5.8824 2.9873 2.6381 2.3270 2.5977 2.6857 2.7041 6.5380 6.2842 6.3842 6.7111 6.3557 6.4338 1.0824 1.0878 1.0874 1.0885 1.0870 1.0961 1.0939 1.0910 1.0887 1.0931 1.1003 1.0955 1.0958 1.0660 1.0660 1.0660 0.0012 0.0025 0.0037 0.0075 0.0091 0.0143 0.0761 0.0848 0.0795 0.1766 0.1787 0.1924 0.1976 0.2157 0.0825 0.0894 0.3899 0.0832 0.3641 0.3575 0.2889 0.2934 0.4852 0.4312 0.5750 0.4878 0.6813 0.7197 0.7794 0.8585 1.2883 1.6602 1.6024 1.0911 1.1804 1.0854 0.4792 1.3074 0.9858 1.5728 0.5985 0.9856 0.8145 0.6937 0.6843 0.7901 1.4465 1.5521 0.7191 0.7309 0.7195 0.7483 0.7487 0.7494 1.6738 1.6987 1.3890 1.6822 1.0279 1.0217 1.0713 1.0931 0.9920 1.3786 1.0863 0.9116 0.9189 1.6359 1.8762 2.3062 2.5293 2.5658 1.5291 1.5473 1.3850 1.3621 1.3727 6.4902 6.6733 6.7636 3.5624 3.1662 2.8316 3.4022 3.5578 3.5910 9.8087 9.4685 9.6473 10.2583 9.8774 10.0288 5.7229 6.1870 6.1864 6.1999 6.2830 6.3394 6.3317 6.3250 6.3315 6.3687 6.4939 6.4771 6.4845 8.0560 8.0590 8.0692 1.2083 0.7254 0.8024 0.0691 0.6791 1.3441 0.1428 0.4131 0.5265 1.4773 0.6398 0.2948 10.9964 19.2116 131.0216 98.7715 7.7132 133.6240 10.3962 25.1378 0.3972 0.2771 7.8133 1.0040 10.2941 23.3025 10.6283 22.4720 13.4982 30.6437 3.8943 2.0894 2.4554 3.3968 1.2146 4.3276 81.2715 7.7453 11.9721 23.8743 30.7467 34.2173 2.9918 34.3232 14.3547 17.0340 12.3576 12.1315 0.6229 0.9181 1.1897 0.0406 0.0168 0.1225 8.0107 5.7665 11.0316 95.2565 49.9583 25.5684 268.9160 219.5820 65.2122 18.2004 1.8209 15.9788 8.0689 12.2810 0.7874 28.4415 19.5563 36.2086 4.2058 21.3968 22.9820 14.6489 18.3932 11.4219 17.7900 8.9299 4.6207 25.5439 32.6903 32.0987 151.1397 67.7090 14.3002 6.8264 17.9522 5.3989 46.4810 17.9526 4.5599 24.4002 18.6499 15.2171 3.5007 18.7511 18.9323 3.7681 4.0817 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