Gaussian 09 GINC-KIMIK2111 CBGUSER 000156240 EM64L-G09RevD.01 31-Aug-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 312.2335999999998 0 1 AuxInfo=1/0/N:14,24,25,21,22,16,17,13,20,12,15,18,6,23,11,19,8,5,7,10,4,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:43OOO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s4;s8s9;s7;s5;s11s12;s6;s7;s8;s10;s11;s2s18;s15s19;s16;s17s21;s1s3;s23;s2;s12;s13;s14;s14;s14;s15;s16;s17;s18;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32343.inp" -scrdir="/scratch/" chk=000156240.chk nprocshared=8 mem=21GB #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 000156240 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 16 16 16 12 12 12 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 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 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 0 0 0 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 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 (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 R45 R46 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 23 24 24 24 25 25 25 9 23 19 25 23 5 7 9 6 12 8 14 11 15 10 16 10 17 13 18 13 26 27 28 29 30 20 31 21 32 22 33 19 34 20 35 22 36 37 24 38 39 40 41 42 43 1.3693 1.4013 1.3602 1.4272 1.2238 1.4166 1.441 1.4185 1.406 1.3975 1.4013 1.5067 1.4194 1.4179 1.4065 1.4054 1.4081 1.4058 1.3965 1.4053 1.3908 1.0849 1.0886 1.0944 1.0911 1.0947 1.3975 1.075 1.3947 1.0837 1.3951 1.0873 1.3913 1.0892 1.3861 1.0849 1.3908 1.0862 1.0861 1.4999 1.0915 1.0937 1.0935 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 19 5 5 7 4 4 6 5 5 8 4 4 11 6 6 10 1 1 4 8 8 9 7 7 13 5 5 13 11 11 12 6 6 6 28 28 29 7 7 20 8 8 21 10 10 22 11 11 19 2 2 18 15 15 19 16 16 22 17 17 21 1 1 3 23 23 23 38 38 39 2 2 2 41 41 42 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 25 7 9 9 6 12 12 8 14 14 11 15 15 10 16 16 4 10 10 9 17 17 13 18 18 13 26 26 12 27 27 28 29 30 29 30 30 20 31 31 21 32 32 22 33 33 19 34 34 18 20 20 19 35 35 22 36 36 21 37 37 3 24 24 38 39 40 39 40 40 41 42 43 42 43 43 113.8062 117.1006 119.1859 116.6399 124.1742 120.6596 119.9365 119.404 121.7001 119.6209 118.679 119.2153 124.2021 116.5825 118.9111 121.637 119.4519 122.058 115.0184 122.9236 119.1658 119.18 121.6542 119.9159 120.6449 119.4391 120.9352 123.7613 115.2756 120.8111 120.6711 118.5164 112.1783 114.7215 110.2494 101.0431 109.4455 108.7832 122.2084 124.7307 112.8326 120.7008 124.0188 115.2508 120.7982 121.9838 117.2152 121.0262 120.1987 118.775 120.2085 120.2427 119.5489 119.989 116.2076 123.7933 119.9226 120.081 119.9946 119.9465 120.0061 120.0469 126.065 109.7238 124.211 110.2438 109.0869 110.0847 109.3435 110.3547 107.675 111.5545 111.5229 107.1803 112.2484 106.9943 106.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 23 23 9 9 25 25 19 19 19 7 7 9 9 5 5 9 9 5 5 7 7 4 4 12 12 4 4 6 6 5 5 14 14 5 5 5 8 8 8 4 4 15 15 4 4 11 11 6 6 16 16 6 6 10 10 1 1 4 4 8 8 9 9 7 7 18 18 7 7 13 13 5 5 26 26 7 7 31 31 8 8 32 32 10 10 33 33 11 11 34 34 2 2 18 18 16 16 36 36 1 1 1 3 3 3 1 1 1 1 2 2 2 2 2 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 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 9 9 23 23 19 19 25 25 25 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 12 12 12 12 8 8 8 8 14 14 14 14 14 14 11 11 11 11 15 15 15 15 10 10 10 10 16 16 16 16 10 10 10 10 17 17 17 17 13 13 13 13 18 18 18 18 13 13 13 13 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 4 10 3 24 18 20 41 42 43 6 12 6 12 11 15 11 15 1 10 1 10 8 14 8 14 13 26 13 26 10 16 10 16 28 29 30 28 29 30 13 18 13 18 20 31 20 31 9 17 9 17 21 32 21 32 8 17 8 17 22 33 22 33 12 27 12 27 19 34 19 34 11 27 11 27 19 35 19 35 22 36 22 36 21 37 21 37 2 20 2 20 15 35 15 35 17 37 17 37 38 39 40 38 39 40 -89.9199 90.0008 -0.1092 -179.9915 -179.9718 -0.0036 62.9397 -63.458 179.7512 -179.9934 0.0024 0.0281 -179.9761 -0.011 179.9796 179.9659 -0.0436 179.9009 -0.0134 -0.0765 -179.9908 -0.0246 179.9797 179.9796 -0.0161 0.0173 -177.9707 -179.9869 2.0251 0.0046 -179.9834 -179.9997 0.0123 38.7159 153.2608 -83.5316 -141.2799 -26.735 96.4726 0.0002 -179.9983 -179.9911 0.0105 -179.9924 -5.8803 -0.0016 174.1105 0.0102 -179.9823 179.9985 0.0059 179.9845 -2.0918 -0.0034 177.9203 -179.9255 0.0669 -0.0056 179.9868 -0.008 -179.3792 179.9996 0.6284 0.0195 179.5877 -179.982 -0.4139 -0.0124 179.9818 179.9892 -0.0167 -0.0286 -179.6059 178.1217 -1.4556 -0.0056 178.8826 -174.7572 4.131 0.0028 179.5219 -178.0944 1.4246 0.0075 -179.7601 179.4078 -0.3598 179.9732 0.0049 -0.021 -179.9894 -179.9643 1.236 0.004 -178.7957 -0.0049 179.7626 -179.5243 0.2432 -81.7278 158.1935 40.2496 98.3873 -21.6915 -139.6353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 258 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 14991 LenP2D= 47404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.63D-05 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00656 0.00964 0.01322 0.01454 0.01615 0.01690 0.01802 0.01846 0.01872 0.01911 0.01967 0.01990 0.02008 0.02009 0.02041 0.02062 0.02083 0.02089 0.02092 0.02102 0.02119 0.02155 0.02163 0.02168 0.02175 0.02185 0.02191 0.02204 0.02218 0.02226 0.02277 0.02451 0.04295 0.06731 0.07179 0.07226 0.07556 0.09947 0.10703 0.13516 0.15584 0.15896 0.15990 0.15996 0.15999 0.15999 0.16000 0.16000 0.16001 0.16010 0.16017 0.16028 0.16054 0.16095 0.16269 0.16329 0.16520 0.22003 0.22314 0.22457 0.22591 0.23309 0.23763 0.24301 0.24444 0.24578 0.24848 0.24900 0.24963 0.24993 0.25007 0.25038 0.25823 0.30830 0.31448 0.31983 0.32959 0.34079 0.34142 0.34206 0.34263 0.34372 0.34391 0.34439 0.34499 0.34623 0.34918 0.34979 0.35144 0.35261 0.35273 0.35313 0.35499 0.35772 0.36308 0.36774 0.38785 0.39705 0.40082 0.40811 0.41039 0.41408 0.42177 0.42543 0.43248 0.43546 0.44443 0.44915 0.45025 0.45384 0.45644 0.45757 0.45833 0.46081 0.46735 0.47610 0.48218 0.51813 0.56321 0.62388 0.70521 0.93247 RFO step: Lambda=-1.10287143D-08. 1 2 0.00052833 0.00000018 0.00000015 0.00000010 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 R45 R46 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 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 D103 D104 D105 2.72021 2.69831 2.65056 2.76858 2.34567 2.76677 2.79073 2.66942 2.69442 2.74607 2.71077 2.87702 2.73075 2.69825 2.74819 2.72408 2.68958 2.71642 2.73561 2.68159 2.59807 2.06480 2.07145 2.09087 2.07527 2.08942 2.65494 2.05950 2.63269 2.06526 2.62960 2.06605 2.65481 2.06890 2.68799 2.06768 2.70585 2.07012 2.06979 2.85734 2.08966 2.07801 2.08283 2.09264 2.09271 2.07833 2.05851 2.05287 2.07934 2.02456 2.17925 2.13218 2.06293 2.08763 2.08946 2.07876 2.11492 2.08098 2.16816 2.03328 2.07778 2.15543 2.04977 2.10339 2.02224 2.15740 2.08007 2.08722 2.11586 2.08763 2.10908 2.08586 2.13464 2.07118 2.07719 2.11346 2.06575 2.10351 1.94100 1.96571 1.94531 1.86641 1.87229 1.86813 2.13744 2.07939 2.06568 2.12461 2.09072 2.06785 2.11237 2.07335 2.09723 2.10945 2.09813 2.07547 2.02484 2.17579 2.08240 2.09292 2.07921 2.11100 2.09965 2.09384 2.08969 2.09275 2.09896 2.09147 2.15486 1.90568 2.22253 1.90769 1.91473 1.93560 1.89864 1.87794 1.92845 1.94326 1.94407 1.83399 1.91345 1.91399 1.91352 -1.68095 1.47867 -0.00783 3.11812 3.13270 0.01006 1.05645 -1.08527 3.12726 -3.06703 0.10665 0.08322 -3.02628 -0.12843 2.96967 3.00367 -0.18141 3.05571 -0.10536 -0.07666 3.04545 -0.00835 -3.13989 3.10071 -0.03083 -0.01374 3.10768 -3.12409 -0.00267 -0.04905 3.11486 3.08227 -0.03700 1.09732 -3.09111 -0.99108 -2.03407 0.06069 2.16072 0.05790 -3.12140 -3.04352 0.06037 3.13754 -0.04411 -0.04646 3.05508 0.02940 -3.12153 -3.13317 -0.00092 3.11934 -0.02371 -0.00027 3.13987 -3.10839 0.04270 0.05185 -3.08024 0.00024 -3.11812 3.13230 0.01393 0.03628 -3.13796 -3.06811 0.04083 -0.02742 3.13215 3.07651 -0.04711 -0.05925 3.11569 3.10258 -0.00566 -0.00125 3.12919 -3.10308 0.02735 0.00212 3.14028 -3.13803 0.00013 0.00161 -3.13448 3.11966 -0.01643 3.13701 -0.02246 -0.02234 3.10138 -3.12429 0.02867 0.03684 -3.09339 -0.00280 3.13332 -3.14097 -0.00485 -1.30367 2.89909 0.76399 1.82151 -0.25891 -2.39402 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 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 0.00001 0.00001 0.00000 -0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00004 0.00001 -0.00006 0.00005 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00032 -0.00030 0.00021 0.00026 0.00001 0.00000 -0.00008 -0.00005 -0.00006 -0.00011 -0.00019 0.00000 -0.00009 0.00011 0.00016 0.00000 0.00005 -0.00004 -0.00007 0.00007 0.00004 0.00006 -0.00001 0.00015 0.00007 0.00012 0.00016 0.00004 0.00007 -0.00005 -0.00008 0.00003 0.00000 -0.00023 -0.00021 -0.00019 -0.00030 -0.00029 -0.00026 0.00004 0.00003 -0.00001 -0.00002 -0.00001 -0.00004 0.00004 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00004 0.00006 0.00006 0.00008 0.00009 -0.00001 0.00005 -0.00002 0.00005 -0.00011 -0.00008 -0.00010 -0.00007 0.00001 0.00003 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00003 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00005 0.00003 0.00002 0.00002 -0.00005 -0.00005 -0.00001 -0.00001 -0.00004 -0.00003 0.00003 0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00111 0.00102 0.00104 0.00116 0.00106 0.00109 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 0.00003 0.00000 -0.00004 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00010 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00004 -0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00002 -0.00010 0.00009 0.00001 -0.00001 -0.00004 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00005 -0.00008 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00005 -0.00001 -0.00006 0.00008 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00084 -0.00083 0.00038 0.00041 0.00004 0.00001 -0.00007 -0.00007 -0.00007 -0.00026 -0.00026 -0.00009 -0.00009 0.00013 0.00021 -0.00006 0.00002 0.00005 0.00004 0.00023 0.00022 0.00004 0.00002 0.00004 0.00002 0.00019 0.00021 0.00020 0.00021 0.00006 0.00003 0.00008 0.00005 -0.00056 -0.00055 -0.00055 -0.00058 -0.00057 -0.00057 0.00008 0.00008 0.00000 0.00000 -0.00008 -0.00004 0.00000 0.00003 -0.00011 -0.00016 -0.00008 -0.00013 0.00012 0.00010 0.00009 0.00007 0.00004 0.00010 0.00006 0.00011 0.00009 0.00012 0.00003 0.00006 -0.00015 -0.00011 -0.00015 -0.00011 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00005 -0.00001 -0.00003 -0.00005 -0.00007 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00002 -0.00004 -0.00001 0.00006 0.00008 0.00003 0.00004 -0.00006 -0.00004 -0.00004 -0.00002 0.00133 0.00120 0.00129 0.00137 0.00124 0.00133 2.72019 2.69830 2.65056 2.76860 2.34567 2.76679 2.79075 2.66945 2.69443 2.74604 2.71074 2.87702 2.73078 2.69826 2.74821 2.72408 2.68959 2.71642 2.73558 2.68160 2.59807 2.06480 2.07145 2.09087 2.07528 2.08944 2.65494 2.05949 2.63269 2.06526 2.62960 2.06604 2.65480 2.06890 2.68799 2.06769 2.70584 2.07013 2.06979 2.85736 2.08964 2.07801 2.08284 2.09264 2.09270 2.07833 2.05862 2.05286 2.07932 2.02455 2.17927 2.13218 2.06297 2.08759 2.08948 2.07872 2.11493 2.08097 2.16820 2.03326 2.07779 2.15540 2.04979 2.10329 2.02233 2.15741 2.08005 2.08718 2.11591 2.08765 2.10908 2.08585 2.13463 2.07120 2.07718 2.11346 2.06577 2.10349 1.94101 1.96570 1.94531 1.86641 1.87228 1.86814 2.13745 2.07937 2.06569 2.12461 2.09072 2.06785 2.11239 2.07341 2.09715 2.10946 2.09811 2.07547 2.02484 2.17580 2.08239 2.09292 2.07921 2.11101 2.09964 2.09384 2.08971 2.09276 2.09894 2.09148 2.15487 1.90565 2.22254 1.90774 1.91472 1.93554 1.89872 1.87792 1.92841 1.94325 1.94406 1.83399 1.91346 1.91400 1.91353 -1.68180 1.47784 -0.00746 3.11853 3.13274 0.01007 1.05638 -1.08534 3.12718 -3.06729 0.10639 0.08313 -3.02637 -0.12830 2.96988 3.00362 -0.18139 3.05577 -0.10532 -0.07643 3.04567 -0.00831 -3.13987 3.10075 -0.03081 -0.01355 3.10789 -3.12389 -0.00246 -0.04900 3.11489 3.08235 -0.03695 1.09676 -3.09166 -0.99163 -2.03464 0.06012 2.16015 0.05797 -3.12132 -3.04352 0.06037 3.13746 -0.04415 -0.04646 3.05511 0.02929 -3.12170 -3.13325 -0.00105 3.11946 -0.02361 -0.00018 3.13994 -3.10835 0.04280 0.05191 -3.08013 0.00033 -3.11800 3.13233 0.01399 0.03613 -3.13807 -3.06826 0.04072 -0.02741 3.13214 3.07651 -0.04712 -0.05924 3.11566 3.10258 -0.00571 -0.00126 3.12915 -3.10313 0.02728 0.00213 3.14027 -3.13801 0.00014 0.00162 -3.13449 3.11964 -0.01647 3.13695 -0.02248 -0.02238 3.10137 -3.12423 0.02875 0.03686 -3.09335 -0.00285 3.13328 -3.14101 -0.00487 -1.30234 2.90029 0.76528 1.82288 -0.25767 -2.39268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002943 0.000528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.512853e-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 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 23 24 24 24 25 25 25 9 23 19 25 23 5 7 9 6 12 8 14 11 15 10 16 10 17 13 18 13 26 27 28 29 30 20 31 21 32 22 33 19 34 20 35 22 36 37 24 38 39 40 41 42 43 1.4395 1.4279 1.4026 1.4651 1.2413 1.4641 1.4768 1.4126 1.4258 1.4532 1.4345 1.5225 1.4451 1.4279 1.4543 1.4415 1.4233 1.4375 1.4476 1.419 1.3748 1.0926 1.0962 1.1064 1.0982 1.1057 1.4049 1.0898 1.3932 1.0929 1.3915 1.0933 1.4049 1.0948 1.4224 1.0942 1.4319 1.0955 1.0953 1.512 1.1058 1.0996 1.1022 1.1074 1.1074 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 19 5 5 7 4 4 6 5 5 8 4 4 11 6 6 10 1 1 4 8 8 9 7 7 13 5 5 13 11 11 12 6 6 6 28 28 29 7 7 20 8 8 21 10 10 22 11 11 19 2 2 18 15 15 19 16 16 22 17 17 21 1 1 3 23 23 23 38 38 39 2 2 2 41 41 42 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 25 7 9 9 6 12 12 8 14 14 11 15 15 10 16 16 4 10 10 9 17 17 13 18 18 13 26 26 12 27 27 28 29 30 29 30 30 20 31 31 21 32 32 22 33 33 19 34 34 18 20 20 19 35 35 22 36 36 21 37 37 3 24 24 38 39 40 39 40 40 41 42 43 42 43 43 117.9442 117.6209 119.1374 115.9989 124.8616 122.1652 118.1972 119.6124 119.7173 119.104 121.1761 119.2312 124.2266 116.4985 119.0481 123.4971 117.443 120.5155 115.8658 123.6101 119.1791 119.589 121.2297 119.6125 120.8414 119.5112 122.3059 118.6701 119.0141 121.0923 118.3589 120.522 111.211 112.6267 111.4583 106.9372 107.2744 107.0358 122.4663 119.1403 118.3549 121.7312 119.7895 118.4793 121.0298 118.7943 120.1625 120.8627 120.2137 118.9158 116.0147 124.6637 119.3129 119.9153 119.13 120.9516 120.3011 119.9684 119.7302 119.9058 120.2613 119.8322 123.4643 109.1873 127.3414 109.3024 109.7059 110.9018 108.7841 107.598 110.492 111.3407 111.387 105.08 109.6328 109.6638 109.6368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 23 23 9 9 25 25 19 19 19 7 7 9 9 5 5 9 9 5 5 7 7 4 4 12 12 4 4 6 6 5 5 14 14 5 5 5 8 8 8 4 4 15 15 4 4 11 11 6 6 16 16 6 6 10 10 1 1 4 4 8 8 9 9 7 7 18 18 7 7 13 13 5 5 26 26 7 7 31 31 8 8 32 32 10 10 33 33 11 11 34 34 2 2 18 18 16 16 36 36 1 1 1 3 3 1 1 1 1 2 2 2 2 2 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 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 9 9 23 23 19 19 25 25 25 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 12 12 12 12 8 8 8 8 14 14 14 14 14 14 11 11 11 11 15 15 15 15 10 10 10 10 16 16 16 16 10 10 10 10 17 17 17 17 13 13 13 13 18 18 18 18 13 13 13 13 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 4 10 3 24 18 20 41 42 43 6 12 6 12 11 15 11 15 1 10 1 10 8 14 8 14 13 26 13 26 10 16 10 16 28 29 30 28 29 30 13 18 13 18 20 31 20 31 9 17 9 17 21 32 21 32 8 17 8 17 22 33 22 33 12 27 12 27 19 34 19 34 11 27 11 27 19 35 19 35 22 36 22 36 21 37 21 37 2 20 2 20 15 35 15 35 17 37 17 37 38 39 40 38 39 -96.3114 84.7216 -0.4487 178.6551 179.4907 0.5764 60.5304 -62.1815 179.1785 -175.7281 6.1104 4.7682 -173.3933 -7.3585 170.1498 172.0978 -10.3939 175.0794 -6.0368 -4.3922 174.4916 -0.4787 -179.9025 177.6576 -1.7662 -0.7873 178.0569 -178.9972 -0.1531 -2.8106 178.4684 176.601 -2.12 62.8718 -177.1076 -56.7847 -116.5434 3.4773 123.8001 3.3173 -178.843 -174.3808 3.4589 179.7676 -2.5274 -2.662 175.043 1.6844 -178.8507 -179.5174 -0.0525 178.7248 -1.3588 -0.0153 179.9011 -178.0977 2.4466 2.971 -176.4848 0.0138 -178.6554 179.4674 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2335999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85934 0.94212 0.90562 1.26755 1.05799 1.14415 0.44409 0.20293 0.31977 1.13220 0.85947 0.93916 0.87998 1.04753 1.12325 1.30416 0.21368 0.27033 0.46381 1.13251 0.85913 0.97867 0.84777 1.02668 1.27339 1.08752 0.35550 0.38219 0.22435 1.17424 0.81362 0.74874 0.44608 0.92659 0.92194 0.79757 -0.09948 -0.02789 0.20155 1.17421 0.81367 0.75211 0.42238 0.94166 0.92630 0.80219 -0.15767 -0.31638 0.18781 1.17431 0.81366 0.75075 0.42249 0.92884 0.90652 0.77075 0.13027 -0.01086 0.19087 1.17423 0.81371 0.74753 0.45474 0.91604 0.92165 0.81027 -0.10569 -0.08954 0.20183 1.17422 0.81365 0.75395 0.42502 0.93906 0.93101 0.79818 -0.10399 -0.26367 0.18248 1.17424 0.81367 0.75800 0.35591 0.94119 0.78293 0.86517 0.14430 0.02627 0.19665 1.17422 0.81365 0.75525 0.39821 0.92997 0.93747 0.79971 -0.14484 -0.16793 0.19764 1.17427 0.81371 0.75834 0.38388 0.93633 0.93540 0.78037 -0.21428 -0.28583 0.18790 1.17430 0.81389 0.74771 0.57813 0.93943 0.94308 0.76321 0.14136 0.14471 0.24754 1.17432 0.81388 0.74854 0.58227 0.94460 0.93034 0.76432 0.23746 0.12993 0.24740 1.17411 0.81426 0.72136 0.72126 0.93880 0.89506 0.92835 0.23065 0.18075 0.23754 1.17433 0.81381 0.75116 0.57043 0.93268 0.94284 0.75747 0.04309 0.10769 0.22906 1.17432 0.81393 0.75152 0.54692 0.92831 0.94623 0.76356 0.06094 0.19450 0.25054 1.17431 0.81396 0.75072 0.54233 0.93114 0.93912 0.76863 0.05850 0.18071 0.23847 1.17425 0.81393 0.74220 0.59346 0.92832 0.92637 0.80580 0.14439 0.23965 0.25400 1.17437 0.81390 0.77712 0.27077 0.77854 0.98004 0.81934 -0.02367 -0.12605 0.17652 1.17425 0.81395 0.74488 0.53814 0.93679 0.92614 0.80492 0.08903 0.16241 0.28626 1.17436 0.81406 0.75376 0.52731 0.94752 0.92121 0.76117 0.15906 -0.01196 0.23862 1.17437 0.81407 0.75428 0.52225 0.93525 0.93340 0.76015 0.04009 0.09095 0.23921 1.17462 0.81392 0.80766 0.23171 0.74507 0.88208 0.82191 0.14836 0.08767 0.06793 1.17413 0.81429 0.72801 0.70946 0.93342 0.87459 0.95706 0.20850 0.15398 0.21824 1.17427 0.81430 0.74877 0.67920 0.93270 0.76833 0.96724 0.21204 0.08678 0.17899 0.52143 0.23115 0.52032 0.23526 0.51558 0.24895 0.51798 0.24196 0.51137 0.24412 0.52541 0.23017 0.52224 0.23687 0.52012 0.22709 0.51515 0.22029 0.52079 0.22783 0.52107 0.24479 0.52097 0.24395 0.50846 0.24593 0.50759 0.23881 0.50846 0.24204 0.51680 0.25845 0.51689 0.26002 0.51627 0.23075 0.7846 1.4859 -1.6001 2.3203 -121.7443 -119.7532 -156.2765 13.5530 -0.6661 -6.4528 10.8471 12.8381 -23.6852 13.5530 -0.6661 -6.4528 5.4777 10.5466 -8.6125 0.2298 58.6854 -14.5392 7.0907 -12.0122 1.2224 1.6870 -7351.4119 -2888.0844 -395.4428 327.3541 -54.0115 -97.5320 -5.7079 4.6701 4.4079 -1742.1303 -1544.2509 -636.0205 -57.0093 19.2002 -4.4294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:14,24,25,21,22,16,17,13,20,12,15,18,6,23,11,19,8,5,7,10,4,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:43OOO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s4;s8s9;s7;s5;s11s12;s6;s7;s8;s10;s11;s2s18;s15s19;s16;s17s21;s1s3;s23;s2;s12;s13;s14;s14;s14;s15;s16;s17;s18;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.554976 0.000000 2.352503 7.295823 0.000000 2.476389 5.755410 3.555216 0.000000 3.778799 6.541100 4.518575 1.464113 0.000000 4.282155 7.959429 4.887246 2.529684 1.425828 0.000000 2.989258 4.280938 4.061900 1.476792 2.535765 3.857791 0.000000 3.767826 8.660571 4.410047 2.916392 2.473566 1.434478 4.390130 0.000000 1.439473 6.709458 2.796897 1.412596 2.439726 2.844942 2.561477 2.481704 0.000000 2.425974 8.098224 3.339831 2.499375 2.848265 2.489675 3.873251 1.454280 1.423263 0.000000 4.419481 3.700661 5.194902 2.520584 2.899985 4.324850 1.445052 5.218066 3.843005 5.018077 0.000000 4.970873 6.106857 5.559226 2.503177 1.453159 2.488430 2.873082 3.800558 3.762362 4.299793 2.457921 0.000000 5.220132 4.854922 5.822865 2.882637 2.477361 3.759484 2.500222 4.949504 4.287633 5.160420 1.447620 1.374837 0.000000 5.802896 8.899719 6.233390 3.909037 2.542153 1.522452 5.073602 2.576179 4.366118 3.898297 5.204376 2.885444 4.257998 0.000000 2.828297 3.762236 4.116762 2.567443 3.867950 5.083158 1.427854 5.351091 3.094686 4.506971 2.442979 4.292859 3.774056 6.399766 0.000000 4.899561 10.100040 5.367793 4.355623 3.818337 2.533411 5.829280 1.441523 3.777629 2.474918 6.636574 5.021384 6.263428 3.020204 6.749710 0.000000 2.797837 9.126046 3.561472 3.806158 4.285722 3.801640 5.050251 2.499139 2.492681 1.437467 6.310536 5.737133 6.568273 5.074229 5.403409 2.828567 0.000000 5.348599 2.381065 6.078153 3.828639 4.317842 5.741803 2.490854 6.616589 5.044613 6.315751 1.419037 3.737833 2.476502 6.568743 2.811250 8.042191 7.536306 0.000000 5.244040 1.402613 6.081898 4.356920 5.200680 6.608181 2.880936 7.265643 5.317211 6.699310 2.456138 4.910048 3.769863 7.620510 2.447532 8.704898 7.750671 1.404863 0.000000 4.131430 2.502018 5.193253 3.855761 5.013151 6.324204 2.483202 6.713136 4.496252 5.910686 2.829414 5.129263 4.274811 7.541906 1.404932 8.125755 6.787843 2.439999 1.422425 0.000000 5.071167 10.898680 5.488426 5.182066 4.948870 3.803395 6.631834 2.476150 4.269642 2.846426 7.619616 6.258357 7.425235 4.412779 7.342641 1.393158 2.444056 8.989766 9.496210 8.746357 0.000000 4.189115 10.456760 4.689011 4.960782 5.141467 4.307529 6.302423 2.873769 3.764687 2.462694 7.480376 6.564733 7.559695 5.283134 6.757291 2.450329 1.391523 8.767257 9.070118 8.150540 1.431874 0.000000 1.427882 6.891744 1.241274 3.375664 4.601659 5.075853 3.739449 4.529025 2.457091 3.222465 5.055171 5.709504 5.885359 6.543114 3.473021 5.552996 3.336912 5.864421 5.673039 4.576634 5.599938 4.627287 0.000000 2.396720 7.094992 2.470606 4.626289 5.966205 6.505603 4.686428 5.905809 3.747539 4.515098 5.996543 7.018237 7.029060 7.997729 3.971148 6.863102 4.349056 6.553766 6.043117 4.779086 6.737606 5.581279 1.512040 0.000000 6.954354 1.465068 7.738765 6.637042 7.612714 9.000444 5.179344 9.539868 7.381732 8.798280 4.908534 7.359288 6.180337 10.062128 4.297780 10.967687 9.666176 3.719677 2.453397 2.893731 11.634252 11.036435 7.196283 7.087942 0.000000 5.925452 6.982244 6.393771 3.490168 2.197515 2.696590 3.965564 4.125562 4.630030 4.922597 3.442680 1.092644 2.131024 2.466365 5.383764 5.130079 6.338750 4.604812 5.864620 6.185818 6.465410 6.989253 6.643385 8.005716 8.294052 0.000000 6.291876 4.917254 6.794080 3.978408 3.471763 4.637649 3.482443 5.916889 5.382131 6.226459 2.191950 2.150005 1.096164 4.866868 4.632064 7.169491 7.643464 2.681331 4.082700 4.883052 8.387504 8.598989 6.905700 8.014828 6.339114 2.461537 0.000000 6.249953 8.919209 6.324898 4.266165 2.879066 2.181970 5.302201 3.287219 4.846793 4.509990 5.249791 2.882553 4.171920 1.106442 6.682118 3.752395 5.707466 6.557603 7.693958 7.745055 5.105268 5.954276 6.807439 8.299033 10.143719 2.276524 4.639055 0.000000 6.319204 9.938696 6.701362 4.719687 3.473251 2.193251 5.996134 2.696869 4.915008 4.144361 6.247482 3.975853 5.350128 1.098187 7.261108 2.568322 5.088415 7.628605 8.635820 8.468443 3.901692 5.000992 7.034081 8.481216 11.064176 3.541814 5.961435 1.771494 0.000000 6.317098 8.792228 7.015401 4.241397 2.841339 2.184489 5.226734 3.331171 4.888644 4.571568 5.174632 2.827321 4.116339 1.105676 6.563986 3.807700 5.788383 6.461737 7.572938 7.609163 5.181537 6.040817 7.201733 8.604435 9.998787 2.231249 4.590748 1.781372 1.772005 0.000000 2.100534 4.643827 3.724709 2.802557 4.238327 5.250125 2.177622 5.222553 2.801672 4.147898 3.436366 4.956761 4.663309 6.681041 1.089841 6.535655 4.796256 3.899874 3.424921 2.148481 6.933751 6.174506 2.818733 3.117808 4.931993 6.037188 5.597917 7.065261 7.427644 6.929998 0.000000 5.890501 10.682736 6.283714 5.023774 4.201371 2.787315 6.471042 2.199494 4.672572 3.472904 7.097724 5.182731 6.513091 2.675739 7.517018 1.092887 3.921083 8.515138 9.307590 8.856908 2.141806 3.432012 6.548684 7.900954 11.642472 5.058159 7.311234 3.381301 1.880659 3.413612 7.409069 0.000000 2.418044 8.958065 3.290377 4.124241 4.908155 4.671902 5.144903 3.483382 2.714413 2.185313 6.513642 6.335866 6.992659 6.036983 5.205853 3.921707 1.093305 7.613987 7.629961 6.525097 3.439172 2.158814 2.801764 3.513094 9.340427 7.056430 8.085532 6.635682 6.134086 6.714268 4.428666 5.014194 0.000000 6.400343 2.567382 7.012006 4.704484 4.942580 6.334023 3.482875 7.352456 5.997697 7.202659 2.185382 4.072168 2.701832 6.956690 3.905884 8.747896 8.480408 1.094815 2.158620 3.428146 9.782767 9.664966 6.889848 7.608987 4.028549 4.747278 2.440795 6.840550 8.045850 6.752013 4.994104 9.118926 8.622997 0.000000 4.502130 2.791396 5.592188 4.726433 5.980429 7.234424 3.461112 7.484859 5.143937 6.540946 3.923013 6.194170 5.367580 8.514735 2.160480 8.861388 7.247131 3.438333 2.195777 1.094172 9.358435 8.628411 4.838090 4.691825 2.589663 7.258930 5.960568 8.758225 9.402173 8.602048 2.455309 9.658111 6.831883 4.339947 0.000000 6.135887 11.983085 6.459752 6.254508 5.928488 4.690467 7.711583 3.465952 5.365092 3.941872 8.663954 7.176009 8.394884 5.048790 8.435868 2.160006 3.431896 10.045902 10.580515 9.839350 1.095463 2.192272 6.612630 7.700418 12.727068 7.276430 9.321372 5.713895 4.340797 5.789370 8.016353 2.461527 4.339307 10.813669 10.446318 0.000000 4.823686 11.267625 5.236951 5.929469 6.209480 5.402814 7.208028 3.968984 4.651622 3.456758 8.446756 7.641832 8.602650 6.351079 7.524714 3.437402 2.161509 9.692607 9.899615 8.892343 2.193230 1.095285 5.121137 5.850765 11.751496 8.083298 9.653724 7.012511 6.005210 7.104442 6.835916 4.326037 2.492870 10.624612 9.273241 2.519998 0.000000 2.769928 6.202634 3.081157 4.698267 6.116936 6.868686 4.407725 6.462507 4.102586 5.119686 5.616936 7.003456 6.801574 8.357671 3.434453 7.554710 5.173334 5.954979 5.264029 3.975847 7.568315 6.477888 2.148125 1.105801 6.075558 8.046112 7.722032 8.629446 8.953549 8.868936 2.653509 8.560546 4.399179 7.000798 3.741473 8.574044 6.823388 0.000000 3.336653 7.796608 2.649071 5.468496 6.733669 7.202801 5.561099 6.554894 4.576393 5.204245 6.802831 7.771286 7.794486 8.652490 4.901324 7.413179 4.907749 7.328176 6.815682 5.617535 7.193879 6.012643 2.148667 1.099638 7.738733 8.723555 8.752091 8.870168 9.091326 9.343516 4.136831 8.443605 4.064593 8.346236 5.492345 8.094194 6.170495 1.793070 0.000000 2.551858 7.653587 3.254272 4.989441 6.323978 6.751767 5.153639 6.005097 3.955610 4.556182 6.540063 7.472936 7.563348 8.263091 4.394112 6.853638 4.152817 7.135815 6.591879 5.243758 6.579907 5.316626 2.165690 1.102185 7.578830 8.451076 8.586192 8.693939 8.668521 8.828588 3.385333 7.927283 3.169669 8.219343 5.074662 7.498959 5.457416 1.781736 1.809034 0.000000 6.640226 2.133899 7.192293 6.614770 7.699105 9.054605 5.211134 9.485883 7.217724 8.639110 5.132886 7.578145 6.469482 10.197074 4.208644 10.900811 9.412869 4.086304 2.772928 2.872930 11.483923 10.799188 6.679344 6.443246 1.107378 8.556946 6.729433 10.247243 11.171007 10.252645 4.717756 11.634300 9.008160 4.531603 2.389566 12.578758 11.460896 5.395155 6.984459 7.005806 0.000000 6.821501 2.134498 7.908251 6.654592 7.689405 9.035174 5.245327 9.494051 7.310650 8.702033 5.143488 7.546557 6.451543 10.145108 4.236488 10.895411 9.502497 4.089792 2.785312 2.888748 11.505145 10.863805 7.212606 7.017620 1.107412 8.506156 6.699384 10.344725 11.110884 10.036343 4.729971 11.598963 9.135865 4.517464 2.380945 12.588896 11.541043 6.009036 7.757252 7.354068 1.810169 0.000000 8.043158 2.048024 8.750679 7.631855 8.528668 9.935212 6.160477 10.543841 8.436165 9.850813 5.731632 8.151797 6.901372 10.926277 5.364297 11.977992 10.747725 4.428958 3.328431 3.965965 12.683450 12.114541 8.254994 8.131819 1.099804 9.028038 6.912721 10.959127 11.953369 10.817452 6.028671 12.618552 10.434933 4.497998 3.683629 13.775433 12.841456 7.103687 8.736761 8.640338 1.804301 1.804029 0.000000 0.3861132 0.1488312 0.1130242 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= 274 274 275 275 275 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 14863 LenP2D= 46750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.39D-05 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 275 275 275 275 275 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1072.98210780333 -1072.96601441039 0.016093392935 -1073.18107805844 -0.215063648048 -1072.80540959868 0.375668459760 -1073.36849154286 -0.563081944180 -1073.39416404428 -0.025672501416 -1073.40043646357 -0.006272419294 -1073.40100670583 -0.000570242263 -1073.40105013377 -0.000043427941 -1073.40105634344 -0.000006209663 -1073.40130840401 -0.000252060570 -1073.40130839416 0.000000009847 -1073.40130889910 -0.000000504935 -1073.40130913538 -0.000000236285 -1073.40130919369 -0.000000058313 -1073.40130919709 -0.000000003394 -1073.40130919753 -0.000000000439 -1073.40130919750 0.000000000030 -1073.40130919755 -0.000000000053 -1073.40130920 19 1.069954470485e+03 -6.701553565482e+03 2.458146593629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290197. IVT= 268028 IEndB= 268028 NGot= 2818572288 MDV= 1976101900 LenX= 1976101900 LenY= 1976019663 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.08692359e-01 5.84617358e-01 -6.29525893e-01 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 8 8 8 6 6 6 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 1 1 0.012523881 0.026635083 -0.003643602 0.025784598 -0.024400756 0.004350615 -0.007101229 -0.018156860 0.023086412 -0.005924220 0.030794635 -0.006971123 -0.029954619 0.000451010 -0.000596144 -0.006413918 -0.021014336 0.007855711 0.001264412 0.018748606 -0.002944733 -0.000969202 -0.018457930 0.003128209 -0.004135799 -0.043984466 0.000155779 0.012236380 0.012859444 -0.003703984 0.019768695 0.014275770 -0.000570655 0.046721277 -0.027104091 0.002658901 -0.031559620 -0.031313370 0.004921414 0.001166282 -0.005937105 0.009549684 0.011550347 0.001284639 -0.004578227 -0.031900425 0.008373662 -0.003994608 -0.019096844 0.019819438 -0.003590535 0.012429024 -0.006967113 0.001154305 -0.003598245 -0.002521053 0.001853027 -0.026799443 0.017455296 -0.003570253 -0.007865485 -0.023807683 0.003972367 0.013795094 0.023378591 -0.003481304 0.009342722 0.032911312 -0.009286031 -0.009111642 0.006099355 0.000350219 0.018831868 0.006996738 -0.001104808 -0.007710805 -0.001201302 0.000662172 0.005028409 -0.002307881 0.000486130 0.008298283 -0.004729299 -0.000840092 -0.008246669 0.005231089 -0.003507786 -0.001086958 -0.007187451 -0.004507531 -0.011490533 0.002572254 -0.000361520 0.003513663 -0.007466820 0.001860221 0.005889369 0.002123653 -0.000809631 0.001846604 -0.003518303 0.000542458 0.005215585 0.002345722 -0.000513536 -0.006212240 -0.001552933 0.000279181 -0.003037736 0.005612600 -0.000946015 0.007658750 0.001373086 -0.003050171 0.002299820 0.002018649 0.005111827 0.001786523 0.001495174 -0.007850039 -0.004563436 0.007390525 0.002648484 -0.004394413 0.006090171 -0.005087717 0.004221898 -0.004707749 0.000882929 0.046721277 0.012993996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1073.43495949508 -1073.43502593775 -0.000066442673 -1073.43533208465 -0.000306146895 -1073.43533074216 0.000001342486 -1073.43533268200 -0.000001939841 -1073.43533289373 -0.000000211728 -1073.43533299871 -0.000000104979 -1073.43533300356 -0.000000004853 -1073.43533300397 -0.000000000408 -1073.43533300403 -0.000000000059 -1073.43533300405 -0.000000000015 -1073.43533300410 -0.000000000058 -1073.43533300 12 1.068127097815e+03 -6.610724089215e+03 2.413942048072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290197. IVT= 268028 IEndB= 268028 NGot= 2818572288 MDV= 1976101900 LenX= 1976101900 LenY= 1976019663 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V -18.811376 -18.795329 -18.768253 -10.038217 -9.966430 -9.963195 -9.954058 -9.926799 -9.920264 -9.919871 -9.919346 -9.918674 -9.918441 -9.918385 -9.915827 -9.909420 -9.906889 -9.906642 -9.906056 -9.905669 -9.905525 -9.905222 -9.904537 -9.901565 -9.894609 -1.013489 -0.970834 -0.944062 -0.806104 -0.787157 -0.757724 -0.729515 -0.722882 -0.699818 -0.689242 -0.678499 -0.670319 -0.655882 -0.632474 -0.621299 -0.579298 -0.573900 -0.558842 -0.550248 -0.536973 -0.504801 -0.496064 -0.477015 -0.464640 -0.455656 -0.443800 -0.430978 -0.428018 -0.423339 -0.415734 -0.411848 -0.409817 -0.404342 -0.397866 -0.386611 -0.382177 -0.378522 -0.375900 -0.368387 -0.363970 -0.357613 -0.353760 -0.347280 -0.342961 -0.339820 -0.333794 -0.331609 -0.322276 -0.314259 -0.306639 -0.299767 -0.291270 -0.283801 -0.274939 -0.270136 -0.258985 -0.246643 -0.234682 -0.233898 -0.217943 -0.189019 -0.175275 -0.087534 -0.065147 -0.053050 -0.035409 -0.023132 0.002272 0.016653 0.040650 0.059103 0.066853 0.081975 0.086431 0.092805 0.099117 0.108394 0.109967 0.115354 0.120010 0.129118 0.133525 0.139003 0.139604 0.144318 0.146991 0.154075 0.157038 0.161819 0.165368 0.166576 0.175777 0.181152 0.185689 0.190851 0.192835 0.198524 0.208393 0.218141 0.220225 0.225627 0.228118 0.229249 0.234307 0.243144 0.246191 0.249250 0.256066 0.258648 0.266875 0.273160 0.278245 0.278602 0.287212 0.291211 0.296456 0.301356 0.303850 0.307633 0.312618 0.318459 0.323640 0.328563 0.334581 0.336261 0.342376 0.353715 0.359046 0.360173 0.360885 0.368652 0.374962 0.376365 0.380311 0.385660 0.388749 0.389548 0.396426 0.400513 0.405680 0.407102 0.411200 0.415080 0.421293 0.425164 0.430809 0.437042 0.444316 0.449352 0.454114 0.470897 0.477332 0.488883 0.499482 0.502810 0.509312 0.512152 0.527297 0.528610 0.534462 0.550201 0.559089 0.574824 0.585113 0.588736 0.596682 0.604506 0.609229 0.623985 0.631140 0.636238 0.648435 0.665821 0.671198 0.677078 0.690078 0.712994 0.718667 0.732000 0.751537 0.771698 0.777090 0.787020 0.793241 0.799118 0.820226 0.858834 0.861929 0.873300 0.880181 0.888602 0.915858 0.919232 0.924779 0.948641 0.956499 0.973099 0.976824 0.994268 1.001390 1.004761 1.008376 1.020881 1.022290 1.039126 1.047926 1.055476 1.072666 1.081980 1.085876 1.089288 1.091676 1.105849 1.135067 1.147509 1.175596 1.179360 1.195329 1.223238 1.238255 1.243680 1.249430 1.270427 1.275199 1.298310 1.308163 1.319783 1.348445 1.387068 1.416595 1.448130 1.488637 1.499313 1.671360 1.754214 1.801978 22.260086 22.372852 22.435528 22.480034 22.509620 22.531111 22.572357 22.575776 22.601503 22.607706 22.625116 22.645711 22.652883 22.689201 22.714195 22.735948 22.754566 22.780001 22.780860 22.800359 22.805384 22.839897 41.526792 41.544941 41.560663 29.115293 29.116445 29.116557 15.958115 15.956244 15.954008 15.958308 15.953132 15.954379 15.952253 15.953179 15.953376 15.953436 15.953406 15.954832 15.953937 15.955043 15.955045 15.954430 15.953036 15.953316 15.954088 15.953376 15.952576 15.955203 2.495864 2.540821 2.802772 1.509172 1.504964 1.529311 1.617349 1.562177 1.601177 1.554764 1.648337 1.625445 1.610492 1.650380 1.629602 1.524946 1.595265 1.598276 1.614587 1.538141 1.505085 1.456797 1.224293 1.585279 1.429865 1.569191 1.455421 1.458787 1.381132 1.160685 1.454282 1.599278 1.320555 1.401065 1.209293 0.994516 1.343540 1.339841 1.369598 1.424911 1.237125 1.367078 1.362600 1.356522 1.553880 1.327384 1.439556 1.559080 1.199735 1.548239 1.646485 1.589608 2.092502 1.365308 1.269174 2.228368 1.305744 2.133655 1.466716 1.333503 1.502151 1.398867 1.435441 1.457817 2.241444 1.519466 1.465556 1.611053 1.623509 1.896061 1.921573 1.717249 1.219096 1.194091 1.664315 1.362919 1.213061 1.195961 1.710609 1.232904 1.346764 1.205001 1.106508 1.143102 1.448404 1.362839 1.303731 1.485970 1.513997 1.193203 1.581399 1.557691 1.575136 1.499223 1.501144 1.477644 1.679058 1.415315 1.558199 1.235311 1.288469 1.126813 1.340596 1.489966 1.335984 1.342464 1.672651 1.624172 1.304863 1.709538 1.403469 1.660828 1.320357 1.481749 1.914774 1.500414 1.543929 1.514910 1.613445 1.453755 1.488442 1.915540 1.468270 2.002728 1.837512 1.477671 1.714457 1.707372 1.900531 1.738748 1.703733 2.018154 1.569889 1.975536 1.767632 1.842065 1.911216 1.837059 2.019354 1.985072 1.800362 1.708183 2.026555 2.198634 1.957095 1.781599 2.023732 2.241604 2.217263 1.920192 1.579294 2.240038 2.335245 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85932 0.94264 0.91811 1.25754 1.03266 1.14024 0.46803 0.23717 0.33668 1.13233 0.85936 0.94548 0.90096 1.00759 1.12800 1.29367 0.21857 0.31122 0.46461 1.13255 0.85911 0.98063 0.85454 1.02399 1.25809 1.08995 0.35118 0.38740 0.24781 1.17431 0.81369 0.74550 0.49916 0.91202 0.90861 0.78845 -0.10695 -0.10171 0.23198 1.17432 0.81376 0.74580 0.51332 0.92148 0.89712 0.79108 -0.14073 -0.29081 0.19398 1.17437 0.81374 0.74846 0.45476 0.91359 0.89390 0.76763 0.11833 -0.02994 0.21517 1.17430 0.81377 0.74447 0.49620 0.89594 0.90778 0.80811 -0.09972 -0.06415 0.17215 1.17433 0.81374 0.74907 0.49731 0.91910 0.90604 0.78412 -0.10325 -0.30876 0.20745 1.17436 0.81368 0.75745 0.40365 0.93087 0.75179 0.86005 0.17133 0.00542 0.20400 1.17431 0.81373 0.75070 0.46480 0.91289 0.91874 0.78835 -0.11830 -0.20525 0.21249 1.17435 0.81378 0.75405 0.45048 0.92317 0.90939 0.77469 -0.19111 -0.25432 0.17626 1.17435 0.81392 0.74799 0.58762 0.93519 0.92270 0.76545 0.10857 0.15458 0.25034 1.17436 0.81393 0.74958 0.57946 0.94233 0.90915 0.76711 0.21235 0.12420 0.24143 1.17416 0.81426 0.71930 0.73887 0.93345 0.88248 0.92370 0.25847 0.17411 0.21872 1.17437 0.81388 0.75079 0.58438 0.92649 0.92369 0.76558 0.04162 0.15636 0.22087 1.17436 0.81396 0.75099 0.55473 0.91184 0.94181 0.76307 0.07860 0.20497 0.24907 1.17435 0.81398 0.75162 0.54929 0.92697 0.92929 0.76330 0.06406 0.17437 0.23734 1.17429 0.81395 0.74308 0.60324 0.92178 0.91584 0.80440 0.14188 0.23425 0.25344 1.17446 0.81395 0.77425 0.33246 0.75948 0.95345 0.81851 -0.03462 -0.07864 0.16935 1.17431 0.81405 0.74416 0.54477 0.92255 0.90489 0.81105 0.05198 0.15581 0.27158 1.17440 0.81410 0.75350 0.53801 0.93976 0.90898 0.75778 0.15100 -0.01706 0.24295 1.17440 0.81411 0.75324 0.54192 0.92935 0.92125 0.75652 0.04111 0.08357 0.24437 1.17472 0.81398 0.81171 0.24412 0.74311 0.86623 0.80270 0.13863 0.08366 0.06583 1.17417 0.81432 0.72685 0.71999 0.92467 0.86798 0.95306 0.20361 0.15278 0.22109 1.17435 0.81432 0.74841 0.68684 0.90123 0.78572 0.94817 0.19171 0.10510 0.17984 0.51911 0.22823 0.51616 0.24623 0.50751 0.25109 0.51652 0.24533 0.50852 0.25358 0.51414 0.20548 0.51932 0.25065 0.51671 0.22983 0.51202 0.22423 0.51613 0.24416 0.51623 0.25641 0.51627 0.25382 0.50204 0.24756 0.50491 0.24279 0.50403 0.24569 0.51184 0.26660 0.51190 0.26725 0.51289 0.24067 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 O O O C C C 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 H H -0.324750 -0.261791 -0.185245 0.134941 0.380676 -0.070004 0.151138 0.360855 -0.072604 0.287541 0.469265 -0.460712 -0.513888 -0.837516 -0.358025 -0.443385 -0.384561 -0.606136 0.317354 -0.395134 -0.263435 -0.259852 0.255313 -0.758514 -0.535671 0.252656 0.237608 0.241397 0.238148 0.237892 0.280383 0.230022 0.253460 0.263750 0.239717 0.227365 0.229908 0.250402 0.252294 0.250280 0.221565 0.220856 0.246440 0.00000 4.37843387e-01 5.69451811e-01 -7.30832158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1129 1.4474 -1.8576 2.6046 -120.5275 -118.8363 -157.3155 14.0871 -0.4995 -7.6222 11.6989 13.3901 -25.0891 14.0871 -0.4995 -7.6222 29.3032 12.0625 -17.4837 0.4808 54.0251 -32.6609 15.5973 -13.3944 2.3202 0.1108 -7459.2785 -2975.4507 -487.6226 345.3535 -64.8617 -61.8595 -25.6665 21.7700 -29.5095 -1829.1940 -1618.7384 -670.1149 -84.7416 36.7218 8.0185 0 -1073.435333 2.999E-9 6.532E-6 8.6978829,9.9552452,-18.6531281,10.4733909,-0.3713483,-5.6668899 C01 [X(C22H18O3)] 0.4378434 0.5694518 -0.7308322 @ 0.000020682 -0.000020296 0.000013466 0.000002803 -0.000005500 0.000001791 -0.000012436 0.000002090 0.000001086 0.000002542 -0.000003063 -0.000011500 0.000012429 -0.000006876 0.000007608 -0.000020699 0.000016337 -0.000000228 -0.000005973 0.000009939 -0.000003618 0.000006141 -0.000022508 0.000002135 -0.000011338 0.000017644 -0.000006881 0.000009432 0.000015364 0.000003831 0.000001962 -0.000013664 0.000006501 -0.000008473 0.000004042 0.000001640 0.000001025 0.000005635 -0.000000529 0.000001790 0.000004875 0.000002088 0.000009271 -0.000002499 0.000000241 -0.000003701 0.000007192 0.000000260 -0.000005336 -0.000005070 0.000000054 0.000000888 0.000004136 0.000000494 -0.000002131 -0.000005076 -0.000000390 -0.000007434 0.000003283 -0.000000104 0.000000118 0.000000806 0.000000474 0.000000612 0.000002853 -0.000002280 0.000005702 0.000005895 -0.000006207 0.000010780 0.000002604 0.000009334 0.000008216 -0.000002227 0.000000374 -0.000002654 -0.000001117 0.000000603 -0.000001571 -0.000001173 0.000000750 0.000002460 -0.000000667 0.000000784 -0.000003231 0.000004244 0.000006832 -0.000002125 -0.000002462 -0.000001863 -0.000000395 -0.000003971 0.000000647 0.000000585 -0.000001859 0.000000297 -0.000003140 0.000000151 -0.000003095 -0.000001642 -0.000002519 0.000000619 0.000001751 -0.000003880 -0.000002412 0.000000349 0.000000292 -0.000000170 0.000001798 0.000002756 0.000000506 -0.000004219 -0.000001192 -0.000015418 0.000003506 -0.000002136 -0.000001816 -0.000006074 0.000002683 -0.000002108 -0.000001077 -0.000000600 -0.000002042 -0.000000328 -0.000001748 -0.000000927 -0.000000864 -0.000002718 -0.000000828 312.2335999999998 AuxInfo=1/0/N:14,24,25,21,22,16,17,13,20,12,15,18,6,23,11,19,8,5,7,10,4,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:43OOO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s4;s8s9;s7;s5;s11s12;s6;s7;s8;s10;s11;s2s18;s15s19;s16;s17s21;s1s3;s23;s2;s12;s13;s14;s14;s14;s15;s16;s17;s18;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000156240 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:14,24,25,21,22,16,17,13,20,12,15,18,6,23,11,19,8,5,7,10,4,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:43OOO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s4;s8s9;s7;s5;s11s12;s6;s7;s8;s10;s11;s2s18;s15s19;s16;s17s21;s1s3;s23;s2;s12;s13;s14;s14;s14;s15;s16;s17;s18;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1559.inp" -scrdir="/scratch/" chk=000156240-Freq.chk nprocshared=8 mem=21GB #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 000156240 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 16 16 16 12 12 12 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 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 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 0 0 0 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 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 (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| 0.000055 0.000016 0.057062 0.009036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.537246e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2055.2196388198 286 672 286 87 87 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 43 43 43 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 0 312.2335999999998 AuxInfo=1/0/N:14,24,25,21,22,16,17,13,20,12,15,18,6,23,11,19,8,5,7,10,4,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:43OOO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s4;s8s9;s7;s5;s11s12;s6;s7;s8;s10;s11;s2s18;s15s19;s16;s17s21;s1s3;s23;s2;s12;s13;s14;s14;s14;s15;s16;s17;s18;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.554976 0.000000 2.352503 7.295824 0.000000 2.476389 5.755410 3.555216 0.000000 3.778799 6.541100 4.518575 1.464113 0.000000 4.282156 7.959429 4.887247 2.529684 1.425828 0.000000 2.989258 4.280937 4.061901 1.476792 2.535765 3.857792 0.000000 3.767826 8.660571 4.410047 2.916392 2.473566 1.434479 4.390130 0.000000 1.439473 6.709458 2.796897 1.412596 2.439726 2.844942 2.561478 2.481704 0.000000 2.425974 8.098224 3.339832 2.499375 2.848265 2.489675 3.873251 1.454281 1.423262 0.000000 4.419481 3.700661 5.194902 2.520585 2.899986 4.324851 1.445052 5.218067 3.843006 5.018078 0.000000 4.970873 6.106857 5.559226 2.503177 1.453159 2.488430 2.873082 3.800558 3.762362 4.299793 2.457922 0.000000 5.220132 4.854921 5.822866 2.882637 2.477361 3.759485 2.500222 4.949504 4.287633 5.160420 1.447620 1.374838 0.000000 5.802895 8.899719 6.233390 3.909037 2.542153 1.522452 5.073602 2.576179 4.366118 3.898297 5.204376 2.885443 4.257998 0.000000 2.828297 3.762236 4.116763 2.567443 3.867950 5.083158 1.427854 5.351092 3.094686 4.506971 2.442979 4.292859 3.774056 6.399766 0.000000 4.899560 10.100040 5.367793 4.355622 3.818336 2.533411 5.829280 1.441523 3.777628 2.474918 6.636574 5.021384 6.263428 3.020204 6.749710 0.000000 2.797837 9.126046 3.561473 3.806158 4.285722 3.801640 5.050251 2.499139 2.492681 1.437467 6.310536 5.737132 6.568273 5.074229 5.403409 2.828566 0.000000 5.348600 2.381066 6.078154 3.828639 4.317842 5.741803 2.490854 6.616589 5.044613 6.315751 1.419036 3.737833 2.476501 6.568742 2.811251 8.042191 7.536307 0.000000 5.244040 1.402614 6.081898 4.356919 5.200680 6.608181 2.880936 7.265643 5.317211 6.699309 2.456137 4.910048 3.769861 7.620509 2.447532 8.704897 7.750671 1.404862 0.000000 4.131430 2.502018 5.193253 3.855761 5.013151 6.324204 2.483202 6.713137 4.496253 5.910686 2.829413 5.129263 4.274810 7.541905 1.404932 8.125754 6.787843 2.439999 1.422425 0.000000 5.071166 10.898680 5.488425 5.182066 4.948869 3.803394 6.631834 2.476149 4.269641 2.846426 7.619616 6.258356 7.425234 4.412779 7.342640 1.393158 2.444055 8.989765 9.496209 8.746357 0.000000 4.189114 10.456759 4.689011 4.960781 5.141466 4.307529 6.302423 2.873769 3.764686 2.462693 7.480376 6.564732 7.559695 5.283133 6.757291 2.450328 1.391523 8.767257 9.070118 8.150540 1.431874 0.000000 1.427882 6.891743 1.241275 3.375665 4.601659 5.075853 3.739449 4.529025 2.457091 3.222465 5.055171 5.709503 5.885358 6.543114 3.473020 5.552995 3.336912 5.864421 5.673038 4.576633 5.599938 4.627286 0.000000 2.396720 7.094992 2.470606 4.626289 5.966205 6.505604 4.686428 5.905809 3.747540 4.515098 5.996543 7.018237 7.029060 7.997729 3.971149 6.863101 4.349056 6.553767 6.043117 4.779086 6.737605 5.581279 1.512040 0.000000 6.954355 1.465068 7.738765 6.637042 7.612714 9.000444 5.179343 9.539868 7.381732 8.798280 4.908534 7.359287 6.180336 10.062127 4.297780 10.967686 9.666176 3.719677 2.453397 2.893731 11.634251 11.036434 7.196283 7.087942 0.000000 5.925452 6.982244 6.393772 3.490169 2.197515 2.696590 3.965565 4.125562 4.630030 4.922597 3.442681 1.092645 2.131025 2.466364 5.383764 5.130079 6.338750 4.604812 5.864620 6.185819 6.465410 6.989253 6.643385 8.005716 8.294052 0.000000 6.291877 4.917254 6.794081 3.978408 3.471764 4.637649 3.482443 5.916889 5.382131 6.226459 2.191951 2.150005 1.096165 4.866868 4.632064 7.169491 7.643464 2.681331 4.082699 4.883052 8.387503 8.598989 6.905700 8.014829 6.339114 2.461538 0.000000 6.249953 8.919209 6.324899 4.266166 2.879066 2.181970 5.302201 3.287219 4.846793 4.509990 5.249792 2.882553 4.171920 1.106442 6.682118 3.752395 5.707466 6.557602 7.693958 7.745055 5.105267 5.954276 6.807439 8.299033 10.143718 2.276523 4.639055 0.000000 6.319204 9.938696 6.701363 4.719686 3.473251 2.193251 5.996134 2.696869 4.915007 4.144361 6.247483 3.975853 5.350128 1.098187 7.261107 2.568322 5.088415 7.628604 8.635819 8.468443 3.901692 5.000992 7.034082 8.481216 11.064175 3.541813 5.961435 1.771495 0.000000 6.317098 8.792228 7.015401 4.241397 2.841339 2.184488 5.226733 3.331171 4.888643 4.571568 5.174632 2.827320 4.116339 1.105676 6.563986 3.807700 5.788383 6.461737 7.572937 7.609163 5.181536 6.040817 7.201733 8.604434 9.998787 2.231249 4.590748 1.781372 1.772004 0.000000 2.100534 4.643828 3.724709 2.802557 4.238327 5.250125 2.177623 5.222553 2.801672 4.147897 3.436367 4.956761 4.663309 6.681040 1.089841 6.535654 4.796256 3.899875 3.424922 2.148482 6.933750 6.174505 2.818733 3.117808 4.931993 6.037189 5.597917 7.065261 7.427644 6.929998 0.000000 5.890501 10.682736 6.283715 5.023774 4.201371 2.787315 6.471043 2.199494 4.672571 3.472904 7.097725 5.182731 6.513091 2.675739 7.517018 1.092887 3.921082 8.515138 9.307590 8.856909 2.141805 3.432012 6.548684 7.900954 11.642472 5.058159 7.311235 3.381302 1.880659 3.413612 7.409069 0.000000 2.418044 8.958065 3.290377 4.124241 4.908155 4.671902 5.144903 3.483382 2.714413 2.185313 6.513642 6.335866 6.992659 6.036982 5.205853 3.921706 1.093305 7.613987 7.629961 6.525098 3.439171 2.158813 2.801765 3.513095 9.340427 7.056430 8.085533 6.635682 6.134086 6.714267 4.428666 5.014193 0.000000 6.400344 2.567383 7.012007 4.704484 4.942580 6.334023 3.482875 7.352456 5.997697 7.202659 2.185381 4.072168 2.701831 6.956689 3.905885 8.747896 8.480409 1.094815 2.158620 3.428146 9.782766 9.664966 6.889848 7.608988 4.028549 4.747278 2.440794 6.840549 8.045849 6.752013 4.994105 9.118926 8.622998 0.000000 4.502131 2.791396 5.592188 4.726433 5.980429 7.234424 3.461112 7.484859 5.143938 6.540946 3.923013 6.194170 5.367579 8.514735 2.160480 8.861388 7.247132 3.438333 2.195778 1.094172 9.358435 8.628410 4.838090 4.691825 2.589663 7.258931 5.960568 8.758225 9.402173 8.602048 2.455309 9.658111 6.831883 4.339948 0.000000 6.135886 11.983085 6.459752 6.254508 5.928488 4.690467 7.711583 3.465952 5.365091 3.941872 8.663955 7.176009 8.394884 5.048790 8.435868 2.160006 3.431895 10.045901 10.580514 9.839350 1.095463 2.192272 6.612630 7.700418 12.727067 7.276430 9.321372 5.713895 4.340798 5.789370 8.016353 2.461527 4.339306 10.813669 10.446318 0.000000 4.823686 11.267625 5.236951 5.929469 6.209479 5.402814 7.208028 3.968983 4.651622 3.456758 8.446756 7.641831 8.602650 6.351079 7.524713 3.437402 2.161509 9.692607 9.899614 8.892343 2.193230 1.095284 5.121137 5.850765 11.751496 8.083297 9.653724 7.012511 6.005209 7.104441 6.835915 4.326037 2.492869 10.624612 9.273242 2.519997 0.000000 2.769928 6.202634 3.081157 4.698267 6.116936 6.868687 4.407725 6.462507 4.102586 5.119686 5.616936 7.003456 6.801574 8.357671 3.434452 7.554709 5.173334 5.954979 5.264029 3.975847 7.568315 6.477888 2.148125 1.105801 6.075558 8.046112 7.722032 8.629446 8.953549 8.868935 2.653509 8.560546 4.399180 7.000798 3.741473 8.574044 6.823388 0.000000 3.336653 7.796608 2.649071 5.468496 6.733669 7.202801 5.561099 6.554894 4.576393 5.204245 6.802831 7.771286 7.794485 8.652490 4.901324 7.413179 4.907749 7.328176 6.815682 5.617535 7.193878 6.012643 2.148667 1.099638 7.738733 8.723555 8.752091 8.870168 9.091326 9.343516 4.136831 8.443605 4.064593 8.346236 5.492346 8.094194 6.170495 1.793070 0.000000 2.551858 7.653587 3.254272 4.989442 6.323978 6.751767 5.153640 6.005097 3.955611 4.556183 6.540064 7.472936 7.563348 8.263091 4.394112 6.853638 4.152817 7.135816 6.591879 5.243758 6.579907 5.316626 2.165690 1.102185 7.578830 8.451077 8.586192 8.693939 8.668521 8.828588 3.385333 7.927283 3.169669 8.219343 5.074663 7.498959 5.457416 1.781736 1.809034 0.000000 6.640227 2.133899 7.192293 6.614770 7.699105 9.054605 5.211134 9.485883 7.217724 8.639110 5.132885 7.578145 6.469481 10.197073 4.208644 10.900810 9.412869 4.086304 2.772928 2.872929 11.483922 10.799187 6.679343 6.443247 1.107378 8.556946 6.729433 10.247243 11.171007 10.252644 4.717756 11.634300 9.008161 4.531603 2.389566 12.578758 11.460896 5.395156 6.984459 7.005806 0.000000 6.821501 2.134498 7.908251 6.654592 7.689405 9.035174 5.245327 9.494051 7.310650 8.702033 5.143488 7.546557 6.451542 10.145107 4.236488 10.895411 9.502497 4.089792 2.785312 2.888748 11.505144 10.863804 7.212606 7.017620 1.107413 8.506157 6.699384 10.344725 11.110883 10.036343 4.729971 11.598963 9.135865 4.517465 2.380944 12.588895 11.541042 6.009036 7.757252 7.354069 1.810169 0.000000 8.043158 2.048024 8.750680 7.631855 8.528669 9.935212 6.160477 10.543841 8.436166 9.850813 5.731632 8.151797 6.901372 10.926277 5.364297 11.977992 10.747725 4.428958 3.328432 3.965965 12.683450 12.114541 8.254994 8.131819 1.099804 9.028039 6.912721 10.959127 11.953369 10.817452 6.028671 12.618552 10.434934 4.497999 3.683629 13.775433 12.841455 7.103687 8.736761 8.640338 1.804300 1.804029 0.000000 C22H18O3 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 0 312.2335999999998 AuxInfo=1/0/N:14,24,25,21,22,16,17,13,20,12,15,18,6,23,11,19,8,5,7,10,4,9,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:43OOO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s4;s8s9;s7;s5;s11s12;s6;s7;s8;s10;s11;s2s18;s15s19;s16;s17s21;s1s3;s23;s2;s12;s13;s14;s14;s14;s15;s16;s17;s18;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3861132 0.1488312 0.1130242 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= 17391 NPrTT= 89832 LenC2= 14863 LenP2D= 46750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.39D-05 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 275 275 275 275 275 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1073.04791058525 -1073.00325278076 0.044657804486 -1073.21236242880 -0.209109648038 -1072.87669647215 0.335665956653 -1073.40654949013 -0.529853017983 -1073.42901151118 -0.022462021044 -1073.43455196813 -0.005540456957 -1073.43496625732 -0.000414289185 -1073.43501876857 -0.000052511256 -1073.43503121078 -0.000012442207 -1073.43534469628 -0.000313485502 -1073.43534470241 -0.000000006130 -1073.43534527478 -0.000000572365 -1073.43534546579 -0.000000191013 -1073.43534554295 -0.000000077159 -1073.43534554591 -0.000000002959 -1073.43534554650 -0.000000000591 -1073.43534554657 -0.000000000071 -1073.43534554652 0.000000000053 -1073.43534555 19 1.068127019674e+03 -6.610724045471e+03 2.413942041430e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290669. IVT= 268500 IEndB= 268500 NGot= 2818572288 MDV= 1976101428 LenX= 1976101428 LenY= 1976019191 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034976. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 1.71D+03 2.66D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 2.90D+02 2.77D+00. 129 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 2.52D+00 1.11D-01. 129 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 9.92D-04 2.62D-03. 97 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 1.39D-07 2.39D-05. 18 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 1.91D-11 4.02D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 9.47D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 634 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 467.423 -3.708 275.308 7.528 -21.720 126.070 961.012 -26.574 577.128 21.074 -76.723 234.163 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4185.899S 2017-08-31T15:02:06.000+02:00 -18.81138 -18.79533 -18.76825 -10.03822 -9.96643 -9.96320 -9.95406 -9.92680 -9.92026 -9.91987 -9.91935 -9.91867 -9.91844 -9.91839 -9.91583 -9.90942 -9.90689 -9.90664 -9.90606 -9.90567 -9.90552 -9.90522 -9.90454 -9.90156 -9.89461 -1.01349 -0.97083 -0.94406 -0.80611 -0.78716 -0.75772 -0.72952 -0.72288 -0.69982 -0.68924 -0.67850 -0.67032 -0.65588 -0.63247 -0.62130 -0.57930 -0.57390 -0.55884 -0.55025 -0.53697 -0.50480 -0.49606 -0.47702 -0.46464 -0.45566 -0.44380 -0.43098 -0.42802 -0.42334 -0.41573 -0.41185 -0.40982 -0.40434 -0.39787 -0.38661 -0.38218 -0.37852 -0.37590 -0.36839 -0.36397 -0.35761 -0.35376 -0.34728 -0.34296 -0.33982 -0.33379 -0.33161 -0.32228 -0.31426 -0.30664 -0.29977 -0.29127 -0.28380 -0.27494 -0.27014 -0.25899 -0.24664 -0.23468 -0.23390 -0.21794 -0.18902 -0.17528 -0.08753 -0.06515 -0.05305 -0.03541 -0.02313 0.00227 0.01665 0.04065 0.05910 0.06685 0.08197 0.08643 0.09280 0.09912 0.10839 0.10997 0.11535 0.12001 0.12912 0.13352 0.13900 0.13960 0.14431 0.14699 0.15407 0.15704 0.16182 0.16537 0.16657 0.17577 0.18115 0.18569 0.19085 0.19283 0.19852 0.20839 0.21814 0.22022 0.22562 0.22812 0.22925 0.23431 0.24314 0.24619 0.24925 0.25607 0.25864 0.26687 0.27316 0.27824 0.27860 0.28721 0.29121 0.29645 0.30135 0.30385 0.30763 0.31262 0.31846 0.32364 0.32856 0.33458 0.33626 0.34238 0.35371 0.35904 0.36017 0.36088 0.36865 0.37496 0.37636 0.38031 0.38566 0.38874 0.38955 0.39642 0.40052 0.40567 0.40710 0.41120 0.41508 0.42129 0.42516 0.43081 0.43704 0.44431 0.44935 0.45412 0.47089 0.47733 0.48888 0.49949 0.50281 0.50931 0.51216 0.52730 0.52861 0.53447 0.55020 0.55909 0.57482 0.58512 0.58874 0.59668 0.60450 0.60923 0.62398 0.63114 0.63623 0.64843 0.66582 0.67120 0.67707 0.69008 0.71300 0.71866 0.73200 0.75154 0.77170 0.77709 0.78702 0.79324 0.79912 0.82022 0.85883 0.86193 0.87330 0.88018 0.88860 0.91586 0.91923 0.92478 0.94864 0.95650 0.97309 0.97682 0.99426 1.00139 1.00476 1.00838 1.02088 1.02229 1.03913 1.04793 1.05547 1.07266 1.08198 1.08588 1.08928 1.09167 1.10585 1.13507 1.14750 1.17559 1.17936 1.19533 1.22324 1.23827 1.24368 1.24943 1.27042 1.27520 1.29831 1.30816 1.31978 1.34844 1.38707 1.41660 1.44813 1.48864 1.49931 1.67136 1.75421 1.80198 22.26009 22.37285 22.43553 22.48003 22.50962 22.53111 22.57236 22.57578 22.60150 22.60771 22.62512 22.64571 22.65288 22.68920 22.71420 22.73595 22.75457 22.78000 22.78086 22.80036 22.80538 22.83990 41.52679 41.54494 41.56066 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 O O O C C C 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 H H -0.324707 -0.261798 -0.185228 0.135088 0.380586 -0.070029 0.151086 0.360970 -0.072815 0.287592 0.469316 -0.460717 -0.513887 -0.837504 -0.357995 -0.443434 -0.384622 -0.606142 0.317352 -0.395137 -0.263422 -0.259848 0.255288 -0.758541 -0.535661 0.252663 0.237606 0.241395 0.238147 0.237891 0.280397 0.230029 0.253489 0.263749 0.239717 0.227360 0.229910 0.250413 0.252302 0.250288 0.221565 0.220851 0.246439 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 23 24 25 O O O C C C C C C C C C C C C C C C C C C C C C C -0.324707 -0.261798 -0.185228 0.135088 0.380586 -0.070029 0.151086 0.360970 -0.072815 0.287592 0.469316 -0.208054 -0.276282 -0.120071 -0.077597 -0.213405 -0.131133 -0.342393 0.317352 -0.155420 -0.036062 -0.029938 0.255288 -0.005539 0.153193 0.00000 4.58027979e-01 5.53581341e-01 -7.30584577e-01 4.67423140e+02 -3.70796255e+00 2.75307867e+02 7.52802710e+00 -2.17202135e+01 1.26070393e+02 -4.1012 -0.0005 -0.0003 0.0005 2.1938 6.2288 29.6219 34.8958 53.5076 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5908 34.8901 53.4937 54.5713 69.4667 81.4246 88.4673 100.1096 121.3294 137.8249 150.9924 182.2781 207.7677 217.8481 222.8278 259.6924 269.0224 298.2298 322.6309 334.1564 351.2473 370.0971 405.6183 415.6731 419.8778 442.1850 463.8325 487.2282 521.7770 527.6025 548.3878 549.6768 550.4184 569.4087 599.6914 618.1066 619.9534 633.9511 680.9135 704.1184 715.2228 739.7627 770.1660 781.8031 785.1913 804.7691 813.4569 822.9899 846.2279 857.1622 899.0690 901.7175 914.1103 944.9214 961.7956 968.4485 983.3435 984.1328 989.5393 1003.7701 1015.6686 1026.1987 1037.6107 1042.6536 1061.5402 1075.7111 1110.8870 1114.9671 1143.8689 1152.4623 1166.4875 1176.7477 1185.2961 1188.3774 1239.7297 1257.4360 1268.6049 1287.4788 1315.4756 1344.4109 1354.2583 1380.1149 1381.2019 1397.1257 1401.4295 1403.1870 1428.1882 1434.1571 1437.8879 1451.9101 1454.7764 1461.9370 1466.1917 1470.5924 1473.7023 1482.6554 1498.5953 1506.4924 1548.2714 1562.2802 1576.2157 1619.8638 1623.9477 1634.5282 1685.3974 2960.1519 2984.3599 3002.7156 3048.7215 3053.5490 3094.0752 3121.0195 3125.1365 3129.7450 3130.8854 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