Gaussian 09 GINC-KIMIK2028 CBGUSER 000246059 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:9,10,17,15,14,13,12,5,6,11,8,16,7,4,3,1,2/E:(1,2)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOOO1CCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s7;s5;s6;s8;s8;s11;s12;s13s14;s3s4s11;s3;s5;s6;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9344.inp" -scrdir="/scratch/" chk=000246059.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246059 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 16 16 16 16 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 17 17 17 5 7 6 7 16 17 16 6 9 18 10 19 8 20 11 12 21 22 23 24 25 26 13 16 14 27 15 28 15 29 30 31 32 33 1.4507 1.4401 1.4533 1.4381 1.3792 1.4532 1.2102 1.5506 1.5185 1.1105 1.5183 1.111 1.5171 1.1125 1.4067 1.3996 1.0984 1.0999 1.0942 1.0986 1.0953 1.0987 1.4029 1.4869 1.3974 1.0937 1.3967 1.0925 1.3985 1.0899 1.089 1.0949 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 16 1 1 1 6 6 9 2 2 2 5 5 10 1 1 1 2 2 8 7 7 11 5 5 5 21 21 22 6 6 6 24 24 25 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 3 3 4 3 3 3 31 31 32 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 7 7 17 6 9 18 9 18 18 5 10 19 10 19 19 2 8 20 8 20 20 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 13 16 16 14 27 27 15 28 28 15 29 29 14 30 30 4 11 11 31 32 33 32 33 33 110.2171 110.5846 116.2858 104.125 108.936 103.3053 113.4426 113.91 112.1525 104.1304 109.5697 103.0855 113.4387 113.7631 111.9397 106.8281 107.582 109.5177 111.832 106.8692 113.9812 120.5373 120.1769 119.2847 111.8855 110.342 112.1227 106.0635 108.2309 107.9327 110.6498 111.7575 111.8287 107.629 106.8707 107.8768 120.1556 120.7405 119.0817 120.4321 118.9292 120.6344 120.0541 119.4912 120.4545 120.173 119.8376 119.9894 119.8676 119.9518 120.1804 121.4626 109.6302 128.8758 109.3038 102.5093 109.7971 111.9882 110.6867 112.2295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 7 7 7 6 6 6 17 17 16 16 16 1 1 1 9 9 9 18 18 18 1 1 1 6 6 6 18 18 18 2 2 2 5 5 5 19 19 19 1 1 2 2 20 20 7 7 12 12 7 7 11 11 8 8 16 16 8 8 13 13 8 8 27 27 11 11 28 28 12 12 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 7 7 7 6 6 6 7 7 7 16 16 17 17 17 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 6 9 18 2 8 20 5 10 19 1 8 20 4 11 31 32 33 2 10 19 2 10 19 2 10 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 12 11 12 11 12 13 16 13 16 14 27 14 27 15 28 15 28 3 4 3 4 15 29 15 29 14 30 14 30 13 30 13 30 -18.644 102.691 -137.9173 10.0266 130.2519 -105.3688 -14.7621 106.894 -133.7827 3.7428 -113.7177 120.9013 -1.8649 -179.9957 -63.1527 177.8952 58.4414 19.8947 -99.1578 131.3599 -98.3901 142.5574 13.0751 131.6819 12.6293 -116.8529 -65.7484 52.0885 172.4325 49.7178 167.5547 -72.1013 -179.4752 -61.6383 58.7057 52.8978 172.8238 -66.1178 168.7797 -71.2943 49.7641 -60.8204 59.1057 -179.836 71.8104 -108.5615 -171.1827 8.4454 -49.8268 129.8014 -178.211 3.5194 2.1576 -176.112 179.0978 -1.6488 -1.2693 177.984 -1.5339 178.3193 176.7643 -3.3825 -144.3001 37.7481 37.4119 -140.5399 -0.2499 179.8356 -179.4905 0.5951 0.0021 -179.8475 -179.8497 0.3007 0.8906 -179.2601 -179.1951 0.6542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8293 LenP2D= 27263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.61D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00185 0.00269 0.00384 0.00741 0.00816 0.01104 0.01474 0.01772 0.02006 0.02074 0.02096 0.02117 0.02119 0.02128 0.02158 0.02441 0.03841 0.04035 0.04461 0.04879 0.05507 0.05680 0.05699 0.05759 0.05937 0.06570 0.07038 0.07929 0.08608 0.10053 0.10157 0.10608 0.13258 0.14960 0.15561 0.15763 0.15908 0.15981 0.15995 0.16005 0.16005 0.16007 0.16031 0.16044 0.16144 0.16215 0.16448 0.17014 0.18596 0.21547 0.22014 0.22588 0.23994 0.24600 0.25074 0.25745 0.26218 0.27086 0.27586 0.30741 0.31019 0.31758 0.32455 0.32554 0.32639 0.33444 0.33723 0.33832 0.33889 0.33984 0.34242 0.34270 0.34293 0.34373 0.34381 0.34486 0.34565 0.34848 0.34957 0.35107 0.35771 0.37607 0.38256 0.39047 0.41849 0.43806 0.45774 0.45914 0.46496 0.49490 0.51836 0.90468 RFO step: Lambda=-2.29748431D-08. 1 2 3 0.00532243 0.00000963 0.00000000 0.00000505 0.00000087 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.82124 2.81853 2.80642 2.76545 2.65073 2.79750 2.37535 2.96294 2.89573 2.09105 2.88276 2.10170 2.86426 2.08945 2.70021 2.67180 2.08745 2.08454 2.09266 2.08524 2.08884 2.08657 2.68722 2.82863 2.66575 2.06574 2.66047 2.06479 2.67118 2.07050 2.06974 2.08417 2.07692 2.08473 1.84611 1.80921 2.01061 1.82849 1.93427 1.84539 1.98604 1.92569 1.93604 1.81755 1.89648 1.88990 2.01394 1.90368 1.93540 1.82471 1.90406 1.89656 1.93809 1.92509 1.96917 2.13643 2.06772 2.07787 1.93148 1.92845 1.93095 1.88722 1.89603 1.88844 1.93069 1.92710 1.92729 1.88779 1.89380 1.89615 2.08320 2.13009 2.06964 2.11410 2.05779 2.11129 2.11059 2.06806 2.10453 2.09279 2.09225 2.09814 2.08772 2.09347 2.10200 2.11662 1.94590 2.22048 1.92364 1.82787 1.92674 1.94061 1.90293 1.94142 -0.19951 1.94959 -2.23437 0.58239 2.65661 -1.47314 0.59950 2.75479 -1.42479 -0.73993 -2.79094 1.29597 0.00157 -3.12056 -1.04193 -3.13063 1.06129 -0.24216 -2.31907 1.77246 -2.35748 1.84880 -0.34286 1.73658 -0.34033 -2.53198 -1.02585 1.06393 -3.12830 1.02936 3.11914 -1.07308 -3.07021 -0.98043 1.11053 1.05066 3.13977 -1.04607 3.08337 -1.11070 0.98664 -1.02457 1.06454 -3.12130 1.42873 -1.66040 -2.85241 0.34164 -0.68090 2.51315 -3.07810 0.08871 0.01074 -3.10564 3.09205 -0.05459 0.00112 3.13766 -0.01310 3.13098 3.10415 -0.03495 -2.88029 0.28219 0.28633 -2.83437 -0.01090 3.13476 3.13590 -0.00162 0.00340 -3.13521 -3.14073 0.00383 0.00859 -3.13599 -3.13709 0.00152 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00008 0.00036 -0.00002 0.00003 0.00010 -0.00014 -0.00008 -0.00027 -0.00004 0.00004 -0.00006 0.00001 0.00002 -0.00007 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00002 0.00005 -0.00004 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00016 -0.00023 0.00004 -0.00002 0.00025 0.00000 0.00011 -0.00010 -0.00023 -0.00015 0.00012 -0.00002 0.00000 0.00006 -0.00002 -0.00002 -0.00012 0.00006 -0.00011 0.00008 0.00010 0.00021 -0.00018 -0.00003 0.00020 0.00001 -0.00012 0.00002 -0.00005 -0.00007 0.00012 -0.00010 -0.00002 0.00004 -0.00001 -0.00003 0.00001 0.00008 -0.00008 0.00003 -0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00010 0.00013 0.00013 0.00006 0.00001 -0.00003 -0.00005 -0.00011 0.00234 0.00260 0.00246 -0.00137 -0.00157 -0.00149 0.00175 0.00172 0.00176 -0.00023 -0.00002 -0.00013 0.00020 0.00008 0.00131 0.00124 0.00134 -0.00250 -0.00255 -0.00257 -0.00287 -0.00291 -0.00294 -0.00256 -0.00260 -0.00263 -0.00039 -0.00023 -0.00038 -0.00016 0.00000 -0.00015 -0.00040 -0.00024 -0.00039 0.00157 0.00163 0.00151 0.00146 0.00152 0.00140 0.00152 0.00158 0.00147 0.00329 0.00332 0.00313 0.00317 0.00324 0.00327 -0.00015 -0.00033 -0.00019 -0.00037 0.00005 -0.00011 0.00008 -0.00009 0.00016 0.00009 0.00034 0.00026 -0.00088 -0.00100 -0.00106 -0.00118 0.00007 0.00005 0.00023 0.00022 -0.00002 -0.00002 0.00006 0.00006 -0.00010 -0.00010 -0.00008 -0.00008 -0.00002 -0.00004 0.00005 -0.00001 0.00002 0.00000 0.00002 0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00007 -0.00002 0.00001 -0.00007 0.00003 -0.00004 0.00004 0.00003 0.00006 0.00000 0.00002 -0.00005 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00005 -0.00001 0.00011 -0.00012 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00006 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00006 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00009 0.00005 0.00005 0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00003 -0.00077 -0.00085 -0.00083 0.00048 0.00047 0.00045 -0.00051 -0.00054 -0.00054 0.00004 0.00005 0.00002 -0.00007 -0.00012 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0.00032 -0.00030 -0.00002 0.00022 0.00001 -0.00015 0.00003 -0.00006 -0.00005 0.00018 -0.00012 -0.00001 0.00004 -0.00002 -0.00007 -0.00003 0.00014 -0.00010 0.00005 -0.00007 0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00011 -0.00006 0.00017 0.00016 0.00006 -0.00002 0.00001 -0.00005 -0.00014 0.00157 0.00175 0.00163 -0.00090 -0.00110 -0.00104 0.00123 0.00118 0.00122 -0.00019 0.00003 -0.00011 0.00013 -0.00003 0.00248 0.00236 0.00251 -0.00171 -0.00176 -0.00174 -0.00197 -0.00203 -0.00200 -0.00171 -0.00176 -0.00174 -0.00050 -0.00032 -0.00047 -0.00034 -0.00016 -0.00032 -0.00053 -0.00035 -0.00051 0.00157 0.00165 0.00148 0.00150 0.00158 0.00141 0.00151 0.00159 0.00142 0.00461 0.00471 0.00441 0.00452 0.00458 0.00468 -0.00005 -0.00034 -0.00017 -0.00046 0.00000 -0.00017 0.00009 -0.00008 0.00011 0.00006 0.00039 0.00034 -0.00123 -0.00140 -0.00152 -0.00169 0.00004 0.00002 0.00021 0.00020 0.00002 -0.00001 0.00007 0.00005 -0.00010 -0.00007 -0.00008 -0.00005 2.82129 2.81885 2.80645 2.76548 2.65085 2.79737 2.37529 2.96272 2.89567 2.09110 2.88271 2.10170 2.86425 2.08935 2.70022 2.67184 2.08743 2.08455 2.09268 2.08523 2.08884 2.08660 2.68727 2.82870 2.66570 2.06575 2.66043 2.06478 2.67121 2.07050 2.06974 2.08417 2.07693 2.08476 1.84621 1.80904 2.01063 1.82847 1.93446 1.84543 1.98611 1.92563 1.93584 1.81745 1.89660 1.88990 2.01389 1.90373 1.93538 1.82465 1.90395 1.89660 1.93798 1.92522 1.96926 2.13675 2.06742 2.07784 1.93170 1.92846 1.93080 1.88725 1.89596 1.88838 1.93087 1.92698 1.92728 1.88782 1.89378 1.89608 2.08316 2.13023 2.06953 2.11415 2.05772 2.11130 2.11062 2.06805 2.10451 2.09276 2.09228 2.09813 2.08773 2.09347 2.10199 2.11651 1.94584 2.22065 1.92380 1.82792 1.92672 1.94061 1.90288 1.94128 -0.19794 1.95134 -2.23274 0.58150 2.65550 -1.47418 0.60073 2.75597 -1.42357 -0.74012 -2.79091 1.29587 0.00170 -3.12059 -1.03944 -3.12827 1.06380 -0.24387 -2.32083 1.77072 -2.35945 1.84677 -0.34486 1.73487 -0.34209 -2.53372 -1.02636 1.06361 -3.12877 1.02901 3.11898 -1.07340 -3.07075 -0.98078 1.11003 1.05223 3.14142 -1.04459 3.08487 -1.10912 0.98805 -1.02306 1.06613 -3.11988 1.43333 -1.65569 -2.84800 0.34616 -0.67633 2.51783 -3.07816 0.08837 0.01057 -3.10609 3.09205 -0.05476 0.00122 3.13759 -0.01299 3.13104 3.10454 -0.03461 -2.88152 0.28079 0.28481 -2.83606 -0.01086 3.13479 3.13611 -0.00142 0.00342 -3.13522 -3.14066 0.00388 0.00850 -3.13606 -3.13717 0.00146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.019630 0.005322 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.985042e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 17 17 17 5 7 6 7 16 17 16 6 9 18 10 19 8 20 11 12 21 22 23 24 25 26 13 16 14 27 15 28 15 29 30 31 32 33 1.4929 1.4915 1.4851 1.4634 1.4027 1.4804 1.257 1.5679 1.5324 1.1065 1.5255 1.1122 1.5157 1.1057 1.4289 1.4139 1.1046 1.1031 1.1074 1.1035 1.1054 1.1042 1.422 1.4968 1.4107 1.0931 1.4079 1.0926 1.4135 1.0957 1.0953 1.1029 1.0991 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 16 1 1 1 6 6 9 2 2 2 5 5 10 1 1 1 2 2 8 7 7 11 5 5 5 21 21 22 6 6 6 24 24 25 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 3 3 4 3 3 3 31 31 32 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 7 7 17 6 9 18 9 18 18 5 10 19 10 19 19 2 8 20 8 20 20 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 13 16 16 14 27 27 15 28 28 15 29 29 14 30 30 4 11 11 31 32 33 32 33 33 105.7743 103.6601 115.1992 104.7647 110.8257 105.7333 113.7918 110.3338 110.9271 104.1379 108.6603 108.2833 115.3905 109.0726 110.8902 104.548 109.0948 108.665 111.0443 110.2993 112.8249 122.4083 118.4717 119.053 110.6658 110.4921 110.6353 108.1297 108.6343 108.1996 110.6205 110.4149 110.4255 108.1622 108.5067 108.6412 119.3584 122.0449 118.5814 121.1289 117.9026 120.9679 120.9281 118.4912 120.5806 119.9082 119.8769 120.2145 119.6174 119.9468 120.4356 121.2735 111.4917 127.2239 110.2165 104.7292 110.3943 111.1885 109.0301 111.2352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 5 7 7 7 6 6 6 17 17 16 16 16 1 1 1 9 9 9 18 18 18 1 1 1 6 6 6 18 18 18 2 2 2 5 5 5 19 19 19 1 1 2 2 20 20 7 7 12 12 7 7 11 11 8 8 16 16 8 8 13 13 8 8 27 27 11 11 28 28 12 12 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 7 7 7 6 6 6 7 7 7 16 16 17 17 17 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 6 9 18 2 8 20 5 10 19 1 8 20 4 11 31 32 33 2 10 19 2 10 19 2 10 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 12 11 12 11 12 13 16 13 16 14 27 14 27 15 28 15 28 3 4 3 4 15 29 15 29 14 30 14 30 13 30 13 -11.4311 111.703 -128.0202 33.3687 152.2124 -84.4047 34.3489 157.838 -81.6345 -42.3951 -159.9092 74.2538 0.0898 -178.7951 -59.6979 -179.3719 60.8075 -13.8747 -132.873 101.5545 -135.0735 105.9282 -19.6443 99.4988 -19.4995 -145.072 -58.7771 60.9586 -179.2381 58.9778 178.7135 -61.4832 -175.9102 -56.1745 63.6287 60.1986 179.8956 -59.9355 176.6643 -63.6386 56.5303 -58.7035 60.9936 -178.8376 81.8601 -95.1341 -163.4312 19.5746 -39.013 143.9928 -176.3622 5.0827 0.6152 -177.9399 177.1616 -3.128 0.0644 179.7749 -0.7507 179.3921 177.8546 -2.0026 -165.0286 16.1684 16.4055 -162.3975 -0.6247 179.6087 179.6737 -0.0929 0.195 -179.6345 -179.9508 0.2197 0.4923 -179.679 -179.7419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:9,10,17,15,14,13,12,5,6,11,8,16,7,4,3,1,2/E:(1,2)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOOO1CCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s7;s5;s6;s8;s8;s11;s12;s13s14;s3s4s11;s3;s5;s6;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311151 0.000000 4.045442 5.561716 0.000000 3.265837 4.289595 2.260328 0.000000 1.450651 2.369949 5.465047 4.602971 0.000000 2.367794 1.453326 6.252328 5.196630 1.550556 0.000000 1.440135 1.438140 4.140461 2.942589 2.371138 2.376996 0.000000 2.386549 2.447998 3.581300 3.056544 3.499659 3.419436 1.517122 0.000000 2.416605 3.285978 6.072877 4.903519 1.518519 2.565842 3.271278 4.637660 0.000000 3.291824 2.428114 6.875676 6.205079 2.565632 1.518334 3.326776 3.820289 3.817497 0.000000 3.070280 3.755210 2.343320 2.436045 4.430011 4.680859 2.539543 1.406725 5.417739 5.119051 0.000000 3.385120 2.764685 4.713023 4.411197 4.145369 3.637938 2.528917 1.399640 5.466471 3.522438 2.421580 0.000000 4.331467 4.878439 2.754793 3.570668 5.628494 5.785099 3.828209 2.435101 6.730103 5.946809 1.402888 2.796484 0.000000 4.561202 4.159638 4.930338 5.119117 5.409645 4.979299 3.816955 2.427567 6.769566 4.648632 2.795765 1.397403 2.419120 0.000000 4.944738 5.039972 4.123091 4.783749 6.041374 5.908426 4.326253 2.809255 7.316166 5.750754 2.425196 2.423433 1.396723 1.398502 0.000000 3.175253 4.351105 1.379213 1.210175 4.620780 5.208422 2.938836 2.515597 5.241673 5.956821 1.486940 3.790414 2.491369 4.281386 3.777364 0.000000 4.846435 6.533002 1.453189 2.668428 6.186682 7.155021 5.096950 4.838569 6.484697 7.945696 3.697372 6.069410 4.172357 6.368813 5.554595 2.406067 0.000000 2.019681 3.235426 5.682390 5.237281 1.110509 2.243487 3.165321 3.968204 2.193369 2.644825 4.793171 4.473285 5.840957 5.587640 6.183849 5.058053 6.425314 0.000000 3.230544 2.019298 7.132551 5.829495 2.242056 1.110986 3.144205 4.336173 2.643356 2.190924 5.601409 4.546507 6.753714 5.906486 6.882356 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-3044.0712 -1808.1495 -389.3274 -12.8891 88.4838 -16.7526 47.0209 116.7589 100.2097 -774.4922 -619.4227 -394.4361 17.9385 -14.1898 -5.4184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:9,10,17,15,14,13,12,5,6,11,8,16,7,4,3,1,2/E:(1,2)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOOO1CCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s7;s5;s6;s8;s8;s11;s12;s13s14;s3s4s11;s3;s5;s6;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337242 0.000000 4.674240 5.798561 0.000000 3.360664 4.238835 2.319096 0.000000 1.492936 2.408607 6.065045 4.449757 0.000000 2.424941 1.485095 6.599850 4.791123 1.567919 0.000000 1.491501 1.463415 4.389101 2.891184 2.379936 2.318102 0.000000 2.449695 2.455999 3.727129 3.038521 3.672058 3.671524 1.515702 0.000000 2.490710 3.660018 6.396058 4.597974 1.532353 2.597107 3.406033 4.776419 0.000000 3.669283 2.445884 8.006575 6.291263 2.614702 1.525490 3.646179 4.778372 3.604519 0.000000 3.260375 3.789253 2.397209 2.469192 4.665486 4.889726 2.580807 1.428889 5.506146 6.120729 0.000000 3.318803 2.753858 4.834551 4.436334 4.316268 4.106960 2.517848 1.413854 5.658052 4.822584 2.450069 0.000000 4.487383 4.901836 2.716186 3.684144 5.911578 6.119058 3.869530 2.460938 6.841033 7.217781 1.422016 2.812689 0.000000 4.533965 4.155445 4.998756 5.205194 5.642373 5.513878 3.828751 2.459888 6.962811 6.158014 2.837311 1.410652 2.438671 0.000000 5.013940 5.054565 4.118199 4.903398 6.327276 6.383978 4.360174 2.846438 7.477221 7.240453 2.462132 2.444682 1.407858 1.413530 0.000000 3.513703 4.437559 1.402708 1.256981 4.856521 5.248376 3.037552 2.559672 5.286932 6.664510 1.496845 3.838995 2.509839 4.332985 3.814208 0.000000 5.503808 6.766157 1.480374 2.698590 6.754801 7.368035 5.336849 4.975376 6.762732 8.849636 3.758728 6.195944 4.185599 6.459012 5.589515 2.434612 0.000000 2.085471 3.000617 6.724934 5.354458 1.106538 2.211007 3.148169 4.194890 2.187190 2.659706 5.238812 4.570535 6.345225 5.811724 6.595468 5.598373 7.494247 0.000000 3.023462 2.116306 6.731171 4.673340 2.198846 1.112172 2.729662 4.182986 2.606680 2.184947 5.252173 4.816772 6.567272 6.220888 6.980997 5.362915 7.326809 3.054984 0.000000 2.121951 2.118214 4.159790 2.214169 2.817081 2.678746 1.105687 2.195474 3.389116 4.145152 2.815986 3.389648 4.204449 4.604109 4.932306 2.768942 4.872596 3.796618 2.627730 0.000000 2.745402 3.728272 5.951499 3.942738 2.182444 2.850386 3.297363 4.697478 1.104630 4.089050 5.275190 5.757496 6.673103 7.056506 7.451210 4.831732 6.172371 3.104500 2.485338 2.923870 0.000000 2.759351 4.457690 6.313057 4.783313 2.179084 3.549352 3.965414 5.151539 1.103091 4.505486 5.698528 6.069950 6.965530 7.272787 7.664715 5.381423 6.593226 2.510055 3.681995 4.003487 1.787551 0.000000 3.454305 4.203013 7.486206 5.611044 2.184136 2.870776 4.264617 5.691890 1.107386 3.479975 6.528076 6.456848 7.862754 7.802282 8.425568 6.350576 7.821005 2.561854 2.760057 4.248927 1.796728 1.790575 0.000000 4.454199 2.703802 8.467054 6.708833 3.561360 2.174949 4.091019 5.120166 4.504305 1.103463 6.487486 5.043191 7.532592 6.332417 7.473451 7.089862 9.335850 3.728470 2.524007 4.497853 4.810905 5.477646 4.357053 0.000000 4.233502 3.414988 8.710600 6.899961 2.906918 2.173778 4.453005 5.701507 3.494787 1.105365 6.984643 5.849329 8.141929 7.193251 8.238276 7.386759 9.440054 2.840929 2.536550 4.833528 4.078955 4.370320 3.038509 1.788815 0.000000 3.719076 2.699011 8.113168 6.647988 2.851844 2.173010 3.844526 4.726505 4.079168 1.104167 6.105644 4.521753 7.061810 5.754536 6.921209 6.832939 9.076641 2.518625 3.102317 4.581830 4.724799 4.802570 4.057419 1.791730 1.794788 0.000000 3.407740 2.317317 5.810521 5.116053 4.049821 3.605392 2.673920 2.154177 5.506089 4.024120 3.430401 1.093143 3.905691 2.184455 3.442120 4.709850 7.115058 4.182037 4.421622 3.635698 5.723631 6.028966 6.155777 4.174237 5.084991 3.631805 0.000000 5.275032 5.882470 2.312331 3.916617 6.738111 7.041032 4.743691 3.443032 7.523628 8.212886 2.167567 3.905216 1.092641 3.434342 2.177414 2.683095 3.681349 7.204983 7.415255 4.922712 7.280515 7.556513 8.583918 8.548200 9.103258 8.091733 4.998121 0.000000 5.354561 4.757988 6.062259 6.284347 6.323271 6.094701 4.692251 3.448011 7.729702 6.505200 3.932940 2.174915 3.433839 1.095661 2.181128 5.428518 7.530500 6.362860 6.871167 5.530176 7.907329 8.065368 8.494929 6.598173 7.556141 5.978267 2.518960 4.344925 0.000000 6.067900 6.114523 4.735631 5.834015 7.387306 7.455159 5.455261 3.941691 8.541443 8.255428 3.451901 3.440127 2.172820 2.183158 1.095259 4.681906 6.165533 7.602271 8.067138 6.012064 8.526453 8.686168 9.495140 8.461827 9.263801 7.879428 4.353977 2.510504 2.519735 0.000000 5.155867 6.684285 2.129859 2.670260 6.295758 7.074751 5.244067 5.142506 6.109024 8.565324 4.110252 6.439518 4.764444 6.871018 6.146961 2.720626 1.102894 7.018826 7.010060 4.760347 5.534167 5.825436 7.147102 9.144759 9.046536 8.819679 7.269860 4.417638 7.952995 6.813377 0.000000 6.399104 7.722046 2.055914 3.766817 7.701164 8.370837 6.285330 5.769272 7.733143 9.831098 4.452526 6.883858 4.574878 6.960003 5.929068 3.315785 1.099060 8.371667 8.383109 5.903926 7.194791 7.481394 8.802799 10.333407 10.437184 9.994653 7.861747 3.847379 7.990457 6.335751 1.816739 0.000000 5.893878 6.865879 2.132315 2.688653 7.050638 7.477417 5.513089 5.249249 7.004079 8.979098 4.105500 6.500577 4.612267 6.824241 6.004003 2.731581 1.103193 7.898574 7.292566 4.870774 6.274202 6.969750 8.012141 9.364085 9.572323 9.315679 7.383882 4.154120 7.897157 6.602216 1.796346 1.817491 0.000000 0.6618753 0.3262358 0.2340567 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= 198 198 198 199 199 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8176 LenP2D= 26656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.01D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -804.518333226764 -804.535758527051 -0.017425300287 -804.721694501655 -0.185935974604 -804.059954900585 0.661739601071 -804.768682960566 -0.708728059981 -804.831578658543 -0.062895697977 -804.833167896212 -0.001589237669 -804.833234465577 -0.000066569366 -804.833249294216 -0.000014828639 -804.833371330190 -0.000122035973 -804.833371047491 0.000000282699 -804.833371647630 -0.000000600140 -804.833371712253 -0.000000064622 -804.833371752563 -0.000000040310 -804.833371753822 -0.000000001259 -804.833371753894 -0.000000000072 -804.833371753902 -0.000000000008 -804.833371754 17 8.019146199719e+02 -4.394583503088e+03 1.531106548904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.04532555e-01 -2.75676827e-01 -7.65456720e-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 8 8 8 8 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 0.016592795 0.006896839 -0.017805926 0.002575740 -0.006891103 0.020033420 0.006912470 -0.013189677 -0.013086439 -0.025178780 0.044626604 0.045852337 -0.009628611 0.005530078 -0.003949526 -0.010953640 -0.003144634 -0.002533437 0.008930749 0.004336952 0.014733198 -0.002337478 0.003952680 0.011130189 -0.001190420 0.010008346 -0.001956172 -0.003414801 -0.008492924 -0.001937777 -0.000409972 0.006307874 0.000621660 -0.010086202 -0.003613156 0.002372962 0.009598088 0.001726784 -0.004218098 -0.002162130 -0.010044038 -0.000111986 0.008055501 -0.006051767 -0.002717474 0.017573171 -0.039171810 -0.033251802 0.004001419 0.000285330 -0.004503446 -0.007305194 -0.000675730 0.004872676 -0.002230167 0.000923404 -0.009063798 0.003896353 -0.005041930 -0.003444012 0.000409527 -0.002042614 0.005366153 0.000951548 0.000892351 -0.003501303 -0.007918690 -0.000617111 -0.001395695 -0.001642978 -0.002028544 0.003776682 -0.006162097 0.001157442 -0.003614239 0.003317510 0.001734032 -0.003100024 0.001425512 0.000920894 0.000956286 0.000342582 0.000758871 -0.000061756 -0.000710740 -0.003960975 0.000290684 0.003328654 -0.002774879 -0.000669913 -0.002130116 0.006091641 -0.000514091 0.002851630 0.006141568 -0.001977122 0.002698767 0.005449202 0.003407791 0.045852337 0.010648653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.849889420679 -804.849899424593 -0.000010003914 -804.849899239254 0.000000185339 -804.849899477169 -0.000000237915 -804.849899488188 -0.000000011019 -804.849899492630 -0.000000004442 -804.849899492959 -0.000000000329 -804.849899492959 -0.000000000001 -804.849899492989 -0.000000000029 -804.849899493 9 8.009953890367e+02 -4.327318943895e+03 1.498174000203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805823 -18.768574 -18.758823 -18.756759 -10.029802 -9.986341 -9.955497 -9.949779 -9.949503 -9.931488 -9.926618 -9.915500 -9.914031 -9.913504 -9.907577 -9.893574 -9.887311 -1.006775 -0.977506 -0.927455 -0.888124 -0.790432 -0.731012 -0.706122 -0.687471 -0.659965 -0.653345 -0.607615 -0.573667 -0.563106 -0.531540 -0.530079 -0.505817 -0.475308 -0.450740 -0.440748 -0.434104 -0.421915 -0.416422 -0.413916 -0.393972 -0.389445 -0.379107 -0.375379 -0.371127 -0.361617 -0.359050 -0.349189 -0.342892 -0.333375 -0.327846 -0.319750 -0.316988 -0.312218 -0.299665 -0.279415 -0.269303 -0.256598 -0.237204 -0.233048 -0.229459 -0.213649 -0.200251 -0.085547 -0.046936 0.001299 0.043865 0.054489 0.066055 0.087242 0.095445 0.096793 0.103991 0.112664 0.116648 0.121444 0.131233 0.134792 0.145017 0.151489 0.159254 0.162781 0.167027 0.167741 0.174023 0.177249 0.183048 0.191115 0.193724 0.196489 0.214674 0.217201 0.221660 0.228987 0.235072 0.240179 0.249878 0.253524 0.266201 0.272298 0.275844 0.287101 0.287917 0.294189 0.298508 0.304432 0.316320 0.319578 0.327324 0.330495 0.336497 0.351426 0.362178 0.371538 0.377007 0.383780 0.385644 0.396942 0.405714 0.409816 0.422119 0.430081 0.435461 0.444554 0.446122 0.456190 0.466648 0.474285 0.488034 0.496945 0.521628 0.537770 0.558771 0.579001 0.587457 0.606811 0.626752 0.647503 0.676278 0.710386 0.736444 0.738802 0.768486 0.779621 0.794919 0.822346 0.834528 0.843502 0.851014 0.871378 0.896984 0.913756 0.924370 0.938529 0.955739 0.975298 0.987367 1.004733 1.018743 1.026528 1.036893 1.045745 1.062615 1.066235 1.074627 1.083909 1.091726 1.097783 1.110040 1.144798 1.150701 1.175539 1.215827 1.224529 1.244649 1.267576 1.307542 1.333395 1.356120 1.377667 1.488253 1.679813 1.737052 1.804730 1.832510 22.292032 22.474510 22.495637 22.506790 22.564814 22.576898 22.583920 22.605768 22.626286 22.651663 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13249 0.85921 0.95337 0.92476 0.97525 1.33195 1.07559 0.24687 0.45724 0.31250 1.13243 0.85925 0.94642 0.94045 0.94175 1.16480 1.29363 0.18109 0.37758 0.45821 1.13240 0.85929 0.95078 0.89559 1.12420 1.05259 1.23752 0.32005 0.26553 0.44965 1.13252 0.85916 0.97343 0.86675 1.14891 1.19286 1.03679 0.35043 0.33751 0.36191 1.17450 0.81404 0.74952 0.52431 0.70493 0.91622 0.91069 0.03514 0.08785 0.12343 1.17448 0.81400 0.74710 0.54254 0.77020 0.87096 0.89443 0.01359 0.06714 0.11052 1.17455 0.81385 0.75703 0.65499 0.82385 0.89399 0.77080 -0.01489 0.15828 0.10595 1.17437 0.81378 0.75685 0.44182 0.89795 0.92341 0.76757 -0.19610 -0.11601 0.18957 1.17424 0.81433 0.72904 0.67926 0.91459 0.86743 0.93355 0.20244 0.12881 0.25673 1.17422 0.81430 0.72651 0.69597 0.88848 0.89753 0.93577 0.17358 0.17869 0.24651 1.17433 0.81384 0.74967 0.49984 0.92443 0.87732 0.80943 -0.12276 -0.03648 0.22127 1.17438 0.81398 0.75426 0.56504 0.95143 0.91624 0.74765 0.15591 0.06748 0.22134 1.17440 0.81398 0.75561 0.55861 0.93809 0.92715 0.74063 0.17219 0.01778 0.22362 1.17443 0.81411 0.75779 0.52994 0.91144 0.94447 0.74312 -0.03443 0.15355 0.23150 1.17441 0.81414 0.75532 0.53137 0.92697 0.92257 0.75828 0.08366 0.02177 0.24072 1.17462 0.81375 0.80158 0.28066 0.77733 0.91929 0.74620 0.08922 0.07485 0.15198 1.17437 0.81432 0.75186 0.67016 0.96454 0.68511 0.97886 0.19937 0.06075 0.20198 0.51823 0.26460 0.51650 0.27817 0.51113 0.23027 0.50861 0.25863 0.50911 0.25412 0.50774 0.28492 0.50846 0.25520 0.50834 0.27959 0.50813 0.26345 0.51059 0.21198 0.51217 0.21395 0.51554 0.25287 0.51544 0.25142 0.50948 0.24555 0.51322 0.25474 0.50986 0.24955 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 O O O O 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 -0.269231 -0.295628 -0.287598 -0.260278 -0.040620 -0.004968 -0.138400 0.346798 -0.700418 -0.731560 0.089132 -0.367708 -0.322053 -0.225914 -0.229213 0.170527 -0.501311 0.217168 0.205330 0.258597 0.232766 0.236772 0.207346 0.236345 0.212070 0.228415 0.277430 0.273877 0.231593 0.233135 0.244976 0.232038 0.240583 0.00000 -8.52403556e-02 6.25207238e-02 -1.09415387e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2167 0.1589 -0.2781 0.3867 -77.3256 -89.2864 -105.1582 1.8519 -0.7343 -0.1989 13.2644 1.3037 -14.5681 1.8519 -0.7343 -0.1989 30.8658 -10.7149 33.6283 53.8669 21.5913 2.4743 11.4901 7.3226 -3.3468 -1.9416 -3619.1719 -1737.9410 -329.6218 -26.4995 44.5612 -7.1909 58.0752 76.9730 71.0232 -839.0832 -718.7132 -386.0517 25.1993 -1.7494 -15.4591 0 -804.8498995 3.652E-9 8.114E-6 9.8617854,0.9692638,-10.8310492,1.3768507,-0.5459283,-0.1478447 C01 [X(C13H16O4)] -0.0852404 0.0625207 -0.1094154 @ 0.000001089 -0.000040878 -0.000001333 -0.000000400 -0.000003380 -0.000010377 0.000017551 0.000006132 0.000010091 0.000010599 -0.000001632 -0.000004091 -0.000005401 0.000010077 0.000003100 0.000003608 -0.000010828 -0.000008705 -0.000002412 0.000017996 -0.000003076 -0.000005239 0.000008128 0.000002060 0.000002174 -0.000008591 0.000004492 0.000023693 0.000023014 0.000021286 0.000003639 0.000006653 0.000006549 -0.000004547 0.000003677 -0.000001103 0.000001990 -0.000001481 -0.000001424 0.000003142 0.000001302 0.000000151 -0.000000822 -0.000001830 0.000001571 -0.000023564 -0.000003814 -0.000004425 -0.000006540 -0.000003498 -0.000016027 0.000005552 0.000003351 -0.000004954 0.000001416 -0.000003646 0.000008466 -0.000000478 -0.000000917 0.000003872 -0.000005562 0.000004386 -0.000004209 -0.000002349 -0.000000931 -0.000001582 -0.000003425 0.000000596 0.000000209 -0.000008376 -0.000000487 -0.000000775 0.000002275 0.000002043 -0.000006625 -0.000008450 -0.000011348 0.000002520 -0.000001244 0.000000078 0.000000134 -0.000000757 0.000001892 -0.000000985 -0.000000256 0.000000245 0.000003440 -0.000000358 0.000000649 0.000000607 -0.000000463 0.000001348 0.000004074 -0.000000722 0.000001041 -0.000002075 0.000004634 0.000000652 -0.000000854 220.1366999999999 AuxInfo=1/0/N:9,10,17,15,14,13,12,5,6,11,8,16,7,4,3,1,2/E:(1,2)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOOO1CCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s7;s5;s6;s8;s8;s11;s12;s13s14;s3s4s11;s3;s5;s6;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000246059 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:9,10,17,15,14,13,12,5,6,11,8,16,7,4,3,1,2/E:(1,2)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOOO1CCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s7;s5;s6;s8;s8;s11;s12;s13s14;s3s4s11;s3;s5;s6;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10831.inp" -scrdir="/scratch/" chk=000246059-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 000246059 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 16 16 16 16 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 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 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 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 (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| 0.000201 0.000044 0.076278 0.030103 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.367924e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1223.2996796813 202 472 202 63 63 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 33 33 33 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 0 220.1366999999999 AuxInfo=1/0/N:9,10,17,15,14,13,12,5,6,11,8,16,7,4,3,1,2/E:(1,2)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOOO1CCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s7;s5;s6;s8;s8;s11;s12;s13s14;s3s4s11;s3;s5;s6;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337242 0.000000 4.674241 5.798562 0.000000 3.360664 4.238835 2.319096 0.000000 1.492936 2.408607 6.065045 4.449756 0.000000 2.424941 1.485095 6.599850 4.791123 1.567919 0.000000 1.491501 1.463416 4.389101 2.891184 2.379936 2.318103 0.000000 2.449695 2.455999 3.727129 3.038521 3.672058 3.671524 1.515701 0.000000 2.490710 3.660018 6.396058 4.597973 1.532352 2.597107 3.406033 4.776418 0.000000 3.669283 2.445884 8.006575 6.291263 2.614702 1.525489 3.646179 4.778372 3.604518 0.000000 3.260375 3.789253 2.397210 2.469193 4.665486 4.889726 2.580807 1.428889 5.506145 6.120729 0.000000 3.318803 2.753859 4.834551 4.436334 4.316269 4.106960 2.517848 1.413853 5.658052 4.822584 2.450068 0.000000 4.487383 4.901837 2.716186 3.684144 5.911578 6.119059 3.869530 2.460939 6.841032 7.217781 1.422016 2.812688 0.000000 4.533965 4.155445 4.998756 5.205194 5.642373 5.513878 3.828750 2.459888 6.962811 6.158014 2.837310 1.410652 2.438671 0.000000 5.013939 5.054565 4.118200 4.903398 6.327276 6.383978 4.360174 2.846438 7.477220 7.240453 2.462131 2.444681 1.407858 1.413529 0.000000 3.513703 4.437559 1.402708 1.256981 4.856521 5.248376 3.037552 2.559672 5.286932 6.664510 1.496846 3.838994 2.509838 4.332985 3.814208 0.000000 5.503808 6.766157 1.480373 2.698590 6.754801 7.368036 5.336848 4.975376 6.762732 8.849636 3.758728 6.195943 4.185599 6.459012 5.589515 2.434611 0.000000 2.085471 3.000617 6.724934 5.354458 1.106538 2.211007 3.148169 4.194889 2.187190 2.659706 5.238812 4.570535 6.345225 5.811724 6.595467 5.598373 7.494247 0.000000 3.023461 2.116306 6.731170 4.673339 2.198845 1.112171 2.729662 4.182985 2.606679 2.184946 5.252172 4.816771 6.567271 6.220887 6.980996 5.362915 7.326808 3.054984 0.000000 2.121951 2.118214 4.159790 2.214169 2.817081 2.678746 1.105687 2.195474 3.389116 4.145152 2.815987 3.389648 4.204449 4.604108 4.932305 2.768943 4.872596 3.796618 2.627729 0.000000 2.745402 3.728272 5.951498 3.942737 2.182444 2.850386 3.297363 4.697478 1.104630 4.089050 5.275190 5.757496 6.673103 7.056506 7.451210 4.831731 6.172371 3.104500 2.485338 2.923870 0.000000 2.759351 4.457691 6.313057 4.783313 2.179084 3.549352 3.965414 5.151538 1.103091 4.505486 5.698528 6.069950 6.965530 7.272786 7.664715 5.381423 6.593225 2.510055 3.681995 4.003487 1.787552 0.000000 3.454305 4.203013 7.486207 5.611044 2.184135 2.870776 4.264617 5.691889 1.107386 3.479974 6.528076 6.456848 7.862754 7.802282 8.425568 6.350576 7.821006 2.561854 2.760057 4.248927 1.796729 1.790576 0.000000 4.454200 2.703802 8.467054 6.708833 3.561361 2.174949 4.091019 5.120166 4.504305 1.103463 6.487486 5.043192 7.532593 6.332417 7.473451 7.089863 9.335850 3.728470 2.524007 4.497853 4.810906 5.477647 4.357053 0.000000 4.233501 3.414988 8.710600 6.899961 2.906919 2.173778 4.453006 5.701507 3.494787 1.105365 6.984643 5.849330 8.141929 7.193251 8.238276 7.386759 9.440054 2.840929 2.536550 4.833528 4.078955 4.370321 3.038509 1.788816 0.000000 3.719076 2.699010 8.113168 6.647987 2.851844 2.173010 3.844525 4.726504 4.079168 1.104167 6.105643 4.521753 7.061810 5.754535 6.921209 6.832939 9.076641 2.518625 3.102317 4.581830 4.724799 4.802570 4.057419 1.791730 1.794788 0.000000 3.407741 2.317317 5.810521 5.116053 4.049822 3.605393 2.673920 2.154177 5.506089 4.024121 3.430400 1.093143 3.905691 2.184454 3.442119 4.709850 7.115058 4.182038 4.421622 3.635698 5.723631 6.028967 6.155777 4.174237 5.084992 3.631806 0.000000 5.275032 5.882470 2.312331 3.916617 6.738110 7.041033 4.743691 3.443032 7.523627 8.212886 2.167567 3.905215 1.092641 3.434342 2.177414 2.683095 3.681349 7.204983 7.415254 4.922712 7.280515 7.556513 8.583918 8.548200 9.103258 8.091733 4.998121 0.000000 5.354561 4.757988 6.062260 6.284347 6.323271 6.094701 4.692251 3.448011 7.729702 6.505200 3.932940 2.174915 3.433840 1.095662 2.181129 5.428518 7.530500 6.362860 6.871166 5.530176 7.907328 8.065368 8.494929 6.598173 7.556141 5.978267 2.518960 4.344926 0.000000 6.067900 6.114522 4.735631 5.834014 7.387306 7.455159 5.455261 3.941691 8.541443 8.255428 3.451900 3.440126 2.172820 2.183158 1.095259 4.681906 6.165532 7.602270 8.067137 6.012064 8.526452 8.686168 9.495140 8.461827 9.263800 7.879428 4.353976 2.510504 2.519735 0.000000 5.155867 6.684286 2.129858 2.670260 6.295757 7.074751 5.244067 5.142506 6.109024 8.565324 4.110252 6.439517 4.764444 6.871017 6.146961 2.720626 1.102895 7.018826 7.010060 4.760347 5.534167 5.825436 7.147103 9.144760 9.046536 8.819679 7.269860 4.417637 7.952995 6.813376 0.000000 6.399103 7.722046 2.055914 3.766817 7.701163 8.370837 6.285330 5.769272 7.733143 9.831097 4.452526 6.883858 4.574878 6.960002 5.929068 3.315785 1.099060 8.371667 8.383109 5.903926 7.194790 7.481394 8.802799 10.333407 10.437184 9.994652 7.861747 3.847379 7.990457 6.335751 1.816738 0.000000 5.893878 6.865880 2.132314 2.688653 7.050638 7.477418 5.513089 5.249249 7.004079 8.979098 4.105500 6.500576 4.612266 6.824240 6.004003 2.731581 1.103192 7.898574 7.292566 4.870774 6.274202 6.969749 8.012141 9.364086 9.572323 9.315679 7.383882 4.154120 7.897158 6.602215 1.796346 1.817491 0.000000 C13H16O4 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 0 220.1366999999999 AuxInfo=1/0/N:9,10,17,15,14,13,12,5,6,11,8,16,7,4,3,1,2/E:(1,2)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOOO1CCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s7;s5;s6;s8;s8;s11;s12;s13s14;s3s4s11;s3;s5;s6;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6618753 0.3262359 0.2340567 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= 9045 NPrTT= 46158 LenC2= 8176 LenP2D= 26656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.01D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -804.543724546649 -804.641051775782 -0.097327229132 -804.693899496464 -0.052847720682 -804.204783904295 0.489115592169 -804.809103192083 -0.604319287788 -804.846460275855 -0.037357083772 -804.849623478945 -0.003163203091 -804.849731331695 -0.000107852750 -804.849745741104 -0.000014409409 -804.849749347630 -0.000003606526 -804.849853818419 -0.000104470789 -804.849854059108 -0.000000240688 -804.849854002729 0.000000056379 -804.849854180473 -0.000000177744 -804.849854199714 -0.000000019241 -804.849854200304 -0.000000000590 -804.849854200323 -0.000000000019 -804.849854200366 -0.000000000043 -804.849854200 18 8.009955978375e+02 -4.327319155046e+03 1.498174023327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389118. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 3.17D+02 8.57D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 1.13D+02 2.35D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 5.14D-01 6.62D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 2.06D-04 2.10D-03. 67 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 3.33D-08 1.26D-05. 6 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 2.67D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 9.67D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 471 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.574 1.192 178.957 6.909 6.715 93.135 314.155 6.976 322.790 26.363 26.620 160.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2099.200S 2018-01-31T12:55:31.000+01:00 -18.80583 -18.76858 -18.75882 -18.75677 -10.02980 -9.98635 -9.95549 -9.94978 -9.94951 -9.93148 -9.92662 -9.91549 -9.91402 -9.91350 -9.90757 -9.89357 -9.88731 -1.00678 -0.97751 -0.92746 -0.88813 -0.79042 -0.73101 -0.70612 -0.68747 -0.65996 -0.65335 -0.60761 -0.57367 -0.56311 -0.53154 -0.53008 -0.50582 -0.47530 -0.45074 -0.44075 -0.43410 -0.42192 -0.41642 -0.41392 -0.39397 -0.38944 -0.37911 -0.37538 -0.37113 -0.36162 -0.35905 -0.34919 -0.34289 -0.33337 -0.32784 -0.31975 -0.31699 -0.31222 -0.29967 -0.27942 -0.26931 -0.25660 -0.23721 -0.23305 -0.22946 -0.21365 -0.20027 -0.08555 -0.04693 0.00130 0.04387 0.05450 0.06605 0.08725 0.09545 0.09679 0.10399 0.11267 0.11665 0.12144 0.13123 0.13480 0.14502 0.15148 0.15925 0.16278 0.16703 0.16773 0.17402 0.17725 0.18305 0.19112 0.19373 0.19648 0.21467 0.21719 0.22167 0.22899 0.23507 0.24018 0.24987 0.25352 0.26621 0.27228 0.27585 0.28710 0.28790 0.29421 0.29852 0.30442 0.31633 0.31958 0.32733 0.33050 0.33651 0.35142 0.36217 0.37156 0.37700 0.38377 0.38564 0.39695 0.40575 0.40981 0.42211 0.43009 0.43545 0.44457 0.44611 0.45621 0.46666 0.47429 0.48796 0.49694 0.52163 0.53773 0.55874 0.57903 0.58744 0.60678 0.62675 0.64749 0.67628 0.71037 0.73638 0.73878 0.76849 0.77961 0.79492 0.82233 0.83448 0.84350 0.85102 0.87137 0.89698 0.91374 0.92436 0.93855 0.95575 0.97531 0.98735 1.00475 1.01875 1.02653 1.03689 1.04571 1.06260 1.06624 1.07463 1.08391 1.09173 1.09778 1.11004 1.14480 1.15073 1.17557 1.21584 1.22453 1.24462 1.26759 1.30755 1.33340 1.35612 1.37768 1.48823 1.67981 1.73704 1.80471 1.83248 22.29204 22.47451 22.49564 22.50679 22.56482 22.57690 22.58392 22.60577 22.62629 22.65166 22.67703 22.70824 22.78237 41.50895 41.55315 41.56695 41.58137 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 O O O O 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 -0.269081 -0.295570 -0.287600 -0.260266 -0.040447 -0.005012 -0.138691 0.346871 -0.700465 -0.731609 0.089160 -0.367480 -0.322228 -0.225881 -0.229228 0.170444 -0.501307 0.217150 0.205320 0.258626 0.232757 0.236756 0.207335 0.236346 0.212074 0.228434 0.277393 0.273918 0.231574 0.233126 0.244967 0.232035 0.240580 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 O O O O C C C C C C C C C C C C C -0.269081 -0.295570 -0.287600 -0.260266 0.176703 0.200308 0.119935 0.346871 -0.023617 -0.054755 0.089160 -0.090087 -0.048310 0.005692 0.003898 0.170444 0.216275 0.00000 -7.25252557e-02 -8.09381228e-02 1.06374372e-01 1.89574156e+02 1.19226686e+00 1.78957371e+02 6.90858697e+00 6.71498886e+00 9.31349727e+01 -11.9087 -6.4067 -3.3263 0.0006 0.0008 0.0008 11.9158 19.8517 52.1338 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2653 19.7234 52.1314 62.7787 82.5026 99.5882 115.5390 149.0256 173.3489 205.0304 215.0526 227.9950 239.0442 266.5882 287.9719 325.1108 336.7136 360.1344 414.6336 428.9465 492.8870 521.5105 526.8336 597.4321 626.3037 658.0376 672.4684 686.3419 746.0936 769.1559 793.0309 794.8542 841.5462 848.1705 856.5211 868.5888 913.2564 923.9082 985.1927 985.9311 992.7581 1008.2698 1040.0592 1045.2292 1052.6512 1074.9525 1100.9505 1113.9886 1122.2809 1141.1726 1146.8519 1153.8355 1177.2837 1205.7416 1240.8212 1260.2312 1281.7777 1283.2308 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