Gaussian 09 GINC-KIMIK2070 CBGUSER 000216849 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.60916099999986 0 1 AuxInfo=1/0/N:14,15,20,18,17,16,19,12,13,11,1,10,9,5,7,8,4,6,3,2/E:(1,2)(15,16)/CRV:14.1,15.1,16.1,19.4/rA:42ClSP4OO1OO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;;s9s11;s4s11;s11;s11;s9;s10;s1s16;s6s17;s2;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s10;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11888.inp" -scrdir="/scratch/" chk=000216849.chk nprocshared=4 mem=3GB #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 000216849 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 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 3 4 6 9 9 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 18 6 7 8 20 4 5 9 10 13 19 12 16 17 33 12 13 14 15 21 22 23 24 25 26 27 28 29 30 18 31 32 19 34 35 36 37 38 39 40 41 42 1.8054 1.6944 1.4443 1.4356 1.7252 1.6577 1.4811 1.7384 1.7692 1.4462 1.4443 1.489 1.4894 1.4866 1.0338 1.5574 1.551 1.5388 1.5318 1.1155 1.1149 1.1058 1.1097 1.096 1.097 1.0952 1.1 1.095 1.0945 1.5314 1.1173 1.1187 1.5411 1.1217 1.1119 1.1046 1.1121 1.1045 1.1082 1.1013 1.1056 1.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 6 6 6 7 7 8 4 4 4 5 5 9 3 2 3 3 12 3 3 17 12 12 12 13 13 14 9 9 9 11 11 21 4 4 4 11 11 23 11 11 11 25 25 26 11 11 11 28 28 29 9 9 9 18 18 31 10 10 10 19 19 34 1 1 1 16 16 36 6 6 6 17 17 38 2 2 2 40 40 41 2 2 2 2 2 2 3 3 3 3 3 3 4 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 8 20 8 20 20 5 9 10 9 10 10 13 19 12 16 16 17 33 33 13 14 15 14 15 15 11 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 18 31 32 31 32 32 19 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 40 41 42 41 42 42 104.5942 107.4265 97.82 119.7198 111.7411 112.683 114.0155 104.6732 100.6737 113.6463 114.6109 107.9977 115.9637 117.6739 114.3389 114.6488 115.1819 114.7854 115.9585 111.1755 110.4208 107.9058 110.9042 107.4726 110.0896 109.9612 110.3716 108.3229 112.9902 108.8696 110.5592 105.5195 114.1913 109.0055 101.0343 112.0631 111.1713 108.7422 111.5708 111.1647 112.4506 106.5933 107.5913 107.1685 111.3469 111.6438 111.9401 106.6864 107.1023 107.8457 107.7406 113.8029 110.317 109.9804 110.4191 104.58 108.6791 113.8053 111.0707 108.6015 109.8422 104.7452 107.3255 107.9285 107.4805 112.478 112.872 108.5213 104.6884 107.2974 109.8452 112.4068 112.1485 110.1871 114.1179 113.5959 113.1201 106.245 105.3102 103.5019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 20 6 6 6 7 7 7 8 8 8 5 9 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 2 2 2 3 3 3 16 16 16 3 3 3 12 12 12 3 3 3 33 33 33 13 13 13 14 14 14 15 15 15 12 12 12 14 14 14 15 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 9 9 9 31 31 31 32 32 32 10 10 10 34 34 34 35 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 6 6 20 20 20 20 20 20 20 20 20 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 19 19 19 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 40 41 42 40 41 42 40 41 42 13 13 13 12 16 12 16 12 16 17 33 17 33 17 33 11 23 24 17 38 39 11 21 22 11 21 22 18 31 32 18 31 32 19 34 35 19 34 35 9 21 22 9 21 22 9 21 22 4 23 24 4 23 24 4 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 36 37 1 36 37 1 36 37 6 38 39 6 38 39 6 38 39 60.3647 -67.8536 175.3329 115.9302 -122.0628 -4.4481 -134.8871 -12.8802 104.7345 3.2842 125.2911 -117.0942 169.9241 45.1342 -66.8512 -47.1733 176.6583 -172.1969 51.6347 59.4679 -76.7005 -162.1649 -30.3043 -39.3542 92.5064 88.4291 -139.7103 -54.6147 71.5611 -174.0201 -161.1773 79.1955 -40.5828 56.8845 175.988 -67.4811 -167.1859 -48.0823 68.4485 -84.8622 37.362 154.5369 139.3451 -98.4306 18.7443 -111.8036 9.3395 127.2502 114.0959 -124.761 -6.8503 -60.2028 -178.9736 65.5469 -177.3955 63.8336 -51.6459 62.1106 -56.6603 -172.1397 59.5314 -65.0307 173.047 176.9915 52.4294 -69.4929 -63.259 172.1789 50.2566 179.0406 -62.12 58.0437 59.9552 178.7947 -61.0417 -59.876 58.9635 179.1271 -65.0538 54.0736 175.0901 57.4521 176.5795 -62.404 175.6796 -65.193 55.8235 -176.7306 -58.1727 65.0334 58.7143 177.2722 -59.5217 -56.1939 62.364 -174.4298 122.8902 -120.9704 3.838 -1.3971 114.7423 -120.4493 -115.4106 0.7288 125.5372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 252 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 42 42 42 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= 15576 NPrTT= 75174 LenC2= 13650 LenP2D= 41236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.94D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00244 0.00246 0.00277 0.00336 0.00402 0.00504 0.00587 0.00770 0.00906 0.01013 0.01325 0.01812 0.01930 0.03410 0.03732 0.04032 0.04609 0.04718 0.04799 0.05016 0.05256 0.05311 0.05362 0.05494 0.05503 0.05507 0.05548 0.05593 0.05661 0.05922 0.05998 0.06641 0.06782 0.07013 0.07198 0.08473 0.08645 0.08896 0.09262 0.09363 0.09464 0.09583 0.10845 0.11003 0.11949 0.12235 0.12536 0.12776 0.13248 0.13306 0.13793 0.14064 0.14812 0.15238 0.15533 0.15856 0.15968 0.15993 0.16002 0.16006 0.16009 0.16057 0.16092 0.16140 0.16233 0.16310 0.17937 0.19976 0.20313 0.21221 0.21782 0.22422 0.23110 0.23968 0.25178 0.25428 0.26414 0.26483 0.26897 0.28121 0.28646 0.29239 0.29384 0.29619 0.30277 0.31289 0.31732 0.31966 0.32076 0.32156 0.32321 0.32427 0.32553 0.32634 0.32767 0.32856 0.32895 0.33057 0.33146 0.33188 0.33279 0.33553 0.33696 0.34031 0.34122 0.34225 0.34279 0.34318 0.34725 0.35353 0.37337 0.37945 0.39996 0.40910 0.43854 0.62012 0.71640 0.82272 0.99203 RFO step: Lambda=-2.36277030D-07. 1 2 3 0.00238140 0.00000184 0.00000000 0.00000091 0.00000039 0.00000039 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.59654 3.55342 3.06323 3.06208 3.58680 3.30612 3.00640 3.28026 3.30720 2.81543 2.79844 2.79855 2.78459 2.77922 1.93156 2.94564 2.93079 2.92821 2.92216 2.08868 2.10218 2.10012 2.08561 2.08966 2.08874 2.09129 2.08461 2.09090 2.08985 2.89949 2.08538 2.09018 2.91301 2.09229 2.09171 2.07866 2.07707 2.09119 2.08930 2.07355 2.07672 2.07564 1.90090 1.90202 1.66546 2.08856 1.92046 1.93873 2.05573 1.77484 1.69695 1.94350 2.00214 1.96838 2.06295 1.99046 2.07615 2.08699 2.09057 2.14122 2.00122 2.03914 1.90077 1.89184 1.93849 1.87602 1.92695 1.92821 1.96828 1.87704 1.92893 1.90775 1.91637 1.86192 1.99402 1.90384 1.80619 1.91461 1.93749 1.90371 1.93775 1.92801 1.94955 1.87776 1.88677 1.88141 1.94027 1.93025 1.93085 1.89382 1.88496 1.88192 1.93729 1.91605 1.89546 1.89797 1.92575 1.89079 1.98631 1.92749 1.89883 1.90552 1.87603 1.86510 1.88233 1.84201 1.85056 1.97547 1.95539 1.94860 1.83487 1.91208 1.93649 1.94064 1.91975 1.91875 1.84766 1.84469 1.85951 1.96970 1.96671 1.96349 1.66111 -0.64537 -2.64380 1.08666 -3.10299 -1.01078 3.04854 -1.14111 0.95110 -0.88119 1.21235 -2.97862 2.79696 0.66834 -1.34119 -0.70331 2.69719 -2.90768 0.49283 1.09571 -1.78697 -2.84638 -0.18971 -0.66220 1.99447 1.58763 -2.03888 -0.91560 1.23399 -3.02439 -2.86968 1.32670 -0.79502 0.96583 3.07043 -1.18661 -2.43522 -0.33062 1.69553 -1.76023 0.33863 2.40299 1.64243 -2.54189 -0.47753 -1.68607 0.46421 2.50605 1.95020 -2.18271 -0.14087 -1.05431 -3.14125 1.10509 -3.09036 1.10589 -0.93096 1.07142 -1.01551 -3.05236 1.03982 -1.10393 3.07404 3.08594 0.94219 -1.16303 -1.09291 3.04653 0.94131 3.08167 -1.11979 0.97421 1.02973 3.11146 -1.07773 -1.07381 1.00792 3.10192 -1.08660 1.01842 3.10233 1.02378 3.12881 -1.07046 3.09660 -1.08157 1.00235 -3.06058 -1.02961 1.19255 1.11304 -3.13918 -0.91702 -0.95847 1.07250 -2.98853 1.34343 -2.87208 -0.74242 -0.81878 1.24890 -2.90463 -2.83584 -0.76816 1.36150 0.00004 -0.00004 0.00001 0.00009 0.00006 -0.00013 -0.00020 0.00004 0.00002 -0.00002 0.00006 -0.00002 0.00002 0.00005 -0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00005 0.00000 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00005 0.00007 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00010 -0.00002 -0.00003 -0.00005 -0.00002 0.00002 0.00001 -0.00001 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0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00004 -0.00007 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00012 0.00016 0.00010 -0.00020 0.00010 -0.00004 -0.00008 -0.00005 -0.00001 -0.00005 0.00023 0.00028 -0.00003 0.00024 -0.00021 -0.00022 -0.00001 -0.00032 -0.00026 0.00005 -0.00004 0.00001 -0.00009 0.00013 -0.00007 0.00014 -0.00006 0.00006 -0.00009 -0.00003 -0.00003 0.00004 -0.00010 0.00012 -0.00006 0.00004 -0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00005 0.00007 -0.00001 -0.00004 0.00002 -0.00019 -0.00006 0.00003 0.00007 0.00012 0.00003 0.00009 0.00006 -0.00017 -0.00001 -0.00005 0.00008 0.00004 -0.00010 -0.00008 0.00013 -0.00001 0.00000 -0.00005 -0.00011 -0.00001 -0.00002 0.00012 0.00007 0.00009 -0.00013 -0.00006 0.00004 0.00009 -0.00004 0.00088 0.00086 0.00072 -0.00013 -0.00010 -0.00024 -0.00014 -0.00012 -0.00026 -0.00009 -0.00007 -0.00020 -0.00025 -0.00016 -0.00037 0.00044 0.00125 0.00054 0.00136 0.00042 0.00123 0.00077 -0.00063 0.00066 -0.00073 0.00082 -0.00057 0.00002 -0.00011 -0.00012 -0.00139 -0.00128 -0.00129 -0.00057 -0.00064 -0.00068 -0.00139 -0.00146 -0.00149 -0.00249 -0.00256 -0.00254 -0.00174 -0.00181 -0.00179 0.00042 0.00052 0.00054 0.00185 0.00195 0.00198 0.00052 0.00056 0.00067 0.00062 0.00067 0.00077 0.00072 0.00077 0.00087 -0.00029 -0.00014 -0.00008 -0.00036 -0.00021 -0.00015 -0.00042 -0.00026 -0.00021 0.00085 0.00088 0.00084 0.00087 0.00089 0.00086 0.00080 0.00082 0.00079 0.00112 0.00107 0.00112 0.00127 0.00123 0.00127 0.00120 0.00116 0.00120 -0.00027 -0.00029 -0.00019 -0.00012 -0.00014 -0.00004 -0.00028 -0.00029 -0.00019 -0.00029 -0.00046 -0.00030 -0.00042 -0.00059 -0.00044 -0.00049 -0.00066 -0.00050 3.59669 3.55323 3.06331 3.06228 3.58693 3.30580 3.00611 3.28033 3.30733 2.81528 2.79866 2.79856 2.78458 2.77937 1.93159 2.94577 2.93082 2.92814 2.92216 2.08869 2.10218 2.10011 2.08562 2.08966 2.08875 2.09130 2.08459 2.09090 2.08984 2.89945 2.08540 2.09014 2.91294 2.09228 2.09172 2.07866 2.07707 2.09116 2.08927 2.07354 2.07673 2.07564 1.90087 1.90190 1.66562 2.08867 1.92026 1.93883 2.05570 1.77476 1.69690 1.94349 2.00209 1.96861 2.06322 1.99043 2.07639 2.08679 2.09035 2.14121 2.00090 2.03887 1.90082 1.89180 1.93850 1.87593 1.92709 1.92815 1.96842 1.87699 1.92899 1.90765 1.91634 1.86190 1.99406 1.90373 1.80632 1.91455 1.93752 1.90368 1.93773 1.92802 1.94954 1.87779 1.88680 1.88139 1.94027 1.93020 1.93092 1.89382 1.88492 1.88194 1.93710 1.91599 1.89549 1.89804 1.92587 1.89082 1.98640 1.92754 1.89866 1.90552 1.87598 1.86518 1.88237 1.84191 1.85048 1.97560 1.95539 1.94859 1.83482 1.91197 1.93648 1.94062 1.91987 1.91882 1.84774 1.84456 1.85945 1.96974 1.96680 1.96346 1.66200 -0.64450 -2.64308 1.08653 -3.10309 -1.01102 3.04839 -1.14123 0.95085 -0.88128 1.21228 -2.97883 2.79671 0.66819 -1.34156 -0.70287 2.69845 -2.90713 0.49419 1.09613 -1.78573 -2.84561 -0.19034 -0.66153 1.99374 1.58845 -2.03946 -0.91558 1.23389 -3.02451 -2.87107 1.32542 -0.79631 0.96525 3.06978 -1.18729 -2.43661 -0.33208 1.69404 -1.76272 0.33607 2.40045 1.64069 -2.54370 -0.47932 -1.68565 0.46473 2.50659 1.95205 -2.18076 -0.13889 -1.05379 -3.14068 1.10576 -3.08974 1.10656 -0.93019 1.07215 -1.01474 -3.05149 1.03953 -1.10407 3.07396 3.08558 0.94198 -1.16318 -1.09332 3.04626 0.94110 3.08253 -1.11891 0.97506 1.03060 3.11235 -1.07687 -1.07301 1.00874 3.10271 -1.08549 1.01949 3.10345 1.02506 3.13004 -1.06919 3.09780 -1.08041 1.00355 -3.06084 -1.02990 1.19236 1.11292 -3.13932 -0.91706 -0.95874 1.07220 -2.98872 1.34314 -2.87254 -0.74273 -0.81921 1.24831 -2.90507 -2.83633 -0.76881 1.36100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000024 0.008376 0.002382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.934940e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 3 3 3 3 4 6 9 9 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 18 6 7 8 20 4 5 9 10 13 19 12 16 17 33 12 13 14 15 21 22 23 24 25 26 27 28 29 30 18 31 32 19 34 35 36 37 38 39 40 41 42 1.9032 1.8804 1.621 1.6204 1.8981 1.7495 1.5909 1.7358 1.7501 1.4899 1.4809 1.4809 1.4735 1.4707 1.0221 1.5588 1.5509 1.5495 1.5463 1.1053 1.1124 1.1113 1.1037 1.1058 1.1053 1.1067 1.1031 1.1065 1.1059 1.5343 1.1035 1.1061 1.5415 1.1072 1.1069 1.1 1.0991 1.1066 1.1056 1.0973 1.099 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 6 6 6 7 7 8 4 4 4 5 5 9 3 2 3 3 12 3 3 17 12 12 12 13 13 14 9 9 9 11 11 21 4 4 4 11 11 23 11 11 11 25 25 26 11 11 11 28 28 29 9 9 9 18 18 31 10 10 10 19 19 34 1 1 1 16 16 36 6 6 6 17 17 38 2 2 2 40 40 41 2 2 2 2 2 2 3 3 3 3 3 3 4 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 8 20 8 20 20 5 9 10 9 10 10 13 19 12 16 16 17 33 33 13 14 15 14 15 15 11 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 18 31 32 31 32 32 19 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 40 41 42 41 42 42 108.9135 108.9778 95.424 119.6659 110.0341 111.0808 117.7849 101.691 97.228 111.3545 114.7141 112.7797 118.1981 114.0452 118.9545 119.5758 119.7807 122.6828 114.6614 116.8339 108.9063 108.3945 111.0671 107.4881 110.4064 110.4786 112.774 107.5467 110.5196 109.306 109.7999 106.6804 114.2491 109.0817 103.4872 109.6991 111.0099 109.0745 111.0251 110.4669 111.7011 107.5879 108.1042 107.7969 111.1692 110.5951 110.6293 108.5081 108.0002 107.8259 110.9987 109.7817 108.6017 108.7455 110.3374 108.3342 113.8073 110.4368 108.7949 109.1785 107.4885 106.8625 107.8496 105.5391 106.0292 113.1859 112.0359 111.6463 105.1304 109.5543 110.9528 111.1908 109.9936 109.9365 105.863 105.6931 106.5423 112.8555 112.6843 112.4998 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 20 6 6 6 7 7 7 8 8 8 5 9 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 2 2 2 3 3 3 16 16 16 3 3 3 12 12 12 3 3 3 33 33 33 13 13 13 14 14 14 15 15 15 12 12 12 14 14 14 15 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 9 9 9 31 31 31 32 32 32 10 10 10 34 34 34 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 6 6 20 20 20 20 20 20 20 20 20 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 19 19 19 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 40 41 42 40 41 42 40 41 42 13 13 13 12 16 12 16 12 16 17 33 17 33 17 33 11 23 24 17 38 39 11 21 22 11 21 22 18 31 32 18 31 32 19 34 35 19 34 35 9 21 22 9 21 22 9 21 22 4 23 24 4 23 24 4 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 36 37 1 36 37 1 36 37 6 38 39 6 38 39 6 38 95.1749 -36.9767 -151.4785 62.2608 -177.7884 -57.9135 174.6683 -65.3809 54.4941 -50.4883 69.4625 -170.6626 160.2543 38.2933 -76.8448 -40.2969 154.5377 -166.5976 28.237 62.7796 -102.3858 -163.0854 -10.8696 -37.9411 114.2747 90.9648 -116.8195 -52.4601 70.7025 -173.2847 -164.4203 76.0146 -45.5511 55.3378 175.9225 -67.9878 -139.5277 -18.9431 97.1466 -100.8538 19.4023 137.6812 94.1045 -145.6394 -27.3606 -96.6046 26.5973 143.5859 111.7383 -125.0598 -8.0712 -60.4076 -179.9802 63.3168 -177.0644 63.3629 -53.34 61.3881 -58.1845 -174.8875 59.5771 -63.2508 176.1294 176.8113 53.9834 -66.6364 -62.619 174.5531 53.9332 176.5668 -64.159 55.8183 58.9994 178.2736 -61.7491 -61.5247 57.7495 177.7268 -62.2578 58.351 177.7505 58.6585 179.2674 -61.3331 177.4219 -61.9692 57.4303 -175.3581 -58.9925 68.3279 63.7726 -179.8618 -52.5414 -54.9161 61.4494 -171.2302 76.9726 -164.5579 -42.5377 -46.9128 71.5566 -166.4231 -162.4817 -44.0122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.60916099999986 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3.597580 6.041748 3.305901 6.644524 7.442839 3.167028 3.869211 3.831773 3.066642 3.816543 3.806269 4.379410 0.000000 5.287194 7.076090 4.518984 4.075860 5.382356 6.689623 5.965279 8.526630 3.395543 5.804320 2.195245 2.799439 3.511208 2.811698 1.106455 4.033063 7.019659 3.702209 7.289271 7.575036 2.563417 3.794727 4.357505 3.786253 3.200032 2.588941 3.818475 1.793332 0.000000 6.683669 8.091144 4.555355 3.457819 5.461570 7.396845 7.102681 9.441792 4.066043 5.746595 2.195263 3.525206 2.806225 2.775202 1.105900 5.095158 7.137466 4.909377 7.702153 8.781800 3.788370 4.367505 3.793293 2.561737 2.591848 3.090192 3.810530 1.787143 1.787855 0.000000 2.968696 3.596564 2.776796 4.360938 2.711065 2.658062 3.750872 5.096741 2.118910 3.683232 4.636108 3.406422 5.019958 5.904703 4.914236 1.103533 3.822000 2.158767 3.844982 3.433420 3.601871 3.792793 5.320856 5.996408 6.804889 6.079602 6.093909 4.367912 5.052638 5.957713 0.000000 2.908320 3.172036 3.594100 4.805858 4.138444 3.127184 2.585892 4.783190 2.105833 4.367856 4.078463 2.630794 4.934367 5.014085 4.461347 1.106078 4.719183 2.181118 4.332698 3.284964 2.333102 2.987551 5.175013 5.937346 6.031502 4.924203 5.180021 4.284188 4.296100 5.565492 1.791394 0.000000 7.444685 5.452598 2.366517 2.540246 3.482922 3.979125 5.518772 6.133143 3.588985 1.022139 4.122754 3.902345 3.055486 5.033436 5.223316 4.738611 2.136557 5.901699 3.209114 6.683532 4.972328 3.549838 2.558962 3.801596 5.520771 5.930969 4.735646 5.048784 6.070348 5.736888 4.652185 5.222382 0.000000 6.385197 4.388977 2.892434 4.322204 2.826653 2.519308 5.211106 5.041436 3.953250 2.127436 5.851007 4.987709 5.284387 7.031216 6.638294 4.225030 1.107194 5.420517 2.173356 5.007961 5.776791 4.786101 5.100955 6.177138 7.755642 7.661052 6.842641 6.129465 7.252113 7.428614 3.483687 4.745917 2.893408 0.000000 7.884236 4.959837 3.665780 4.580770 4.120752 3.338730 5.675100 5.213572 4.809685 2.106443 6.107063 5.438049 5.274380 7.027579 7.172907 5.436549 1.106885 6.756092 2.151031 6.067182 6.350436 4.945171 4.758953 6.084761 7.659839 7.795232 6.613008 6.863708 7.891106 7.834716 4.917125 5.807666 2.296865 1.778221 0.000000 2.440047 5.743951 4.164407 4.792765 4.391107 5.411117 5.014278 7.356483 2.776525 5.629309 3.889912 3.246827 4.961544 4.970109 3.297231 2.212049 6.382866 1.099979 6.480337 5.572066 2.798294 4.228131 5.682503 5.637095 5.711919 4.738952 5.639426 2.905118 2.857296 4.281454 3.101556 2.574254 6.316905 6.257597 7.440295 0.000000 2.446540 5.916864 3.528980 4.438851 3.110497 5.092868 5.657224 7.487698 2.831927 5.130001 4.570580 3.959440 5.142787 5.958051 4.025601 2.197225 5.728747 1.099139 6.120902 5.559779 3.969113 4.864574 5.889732 5.811566 6.628740 6.016799 6.560410 3.184443 4.032934 4.925046 2.476143 3.104279 5.883683 5.328849 6.749022 1.819347 0.000000 7.362674 3.165696 4.721444 6.037780 5.170820 2.124742 4.331614 2.987603 5.128676 3.461014 6.821030 5.681533 6.487495 7.594036 7.940287 5.243092 2.198646 6.707739 1.106609 4.314595 6.278525 5.033314 5.948428 7.487987 8.458215 8.099122 7.080526 7.720897 8.381843 8.803877 4.642791 5.208396 4.050526 2.605681 2.405009 7.439082 6.996879 0.000000 7.083892 2.917880 3.985544 5.006175 4.958828 2.141569 3.395771 3.110264 4.143136 2.673189 5.361660 4.296307 5.106617 5.937650 6.646001 4.603000 2.182672 6.128075 1.105611 4.563596 4.935776 3.464703 4.450790 6.120308 6.803021 6.457583 5.334508 6.630723 7.082273 7.464400 4.377131 4.468199 3.133946 3.081978 2.609684 6.637138 6.545641 1.811441 0.000000 5.048949 2.438275 6.013919 7.687356 5.970497 2.902258 3.770262 3.016995 5.495751 5.890471 7.781825 6.272553 8.159712 8.662427 8.413080 4.519812 5.077405 5.515011 4.080411 1.097276 6.245688 6.066118 8.044553 9.244253 9.710291 8.705573 8.470093 8.077209 8.394241 9.492810 3.838673 4.121715 6.851042 4.788351 5.884008 6.332671 6.042669 4.029335 4.713725 0.000000 4.804225 2.436945 6.651832 8.172375 6.870282 3.770022 3.108390 3.162428 5.675686 6.684534 7.676636 6.121893 8.364859 8.330019 8.272454 4.612873 6.163515 5.472559 5.020433 1.098953 5.794341 5.926015 8.271994 9.447479 9.424185 8.152677 8.151821 8.113807 8.035038 9.369944 4.332623 3.840611 7.610570 6.079648 7.050245 6.039995 6.262610 5.169053 5.320373 1.829874 0.000000 3.357410 2.448721 5.133246 6.717761 5.171351 2.867748 3.035894 3.786899 4.224453 5.470629 6.489387 4.987684 7.105092 7.405562 6.927069 3.014543 5.103772 3.843461 4.332959 1.098383 4.784687 5.025560 7.176276 8.160386 8.451249 7.333512 7.391100 6.604287 6.783438 8.027951 2.587217 2.520064 6.459037 4.851682 6.112156 4.583982 4.520830 4.731126 4.819131 1.827583 1.827016 0.000000 0.2808540 0.1945278 0.1596097 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 260 260 261 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 75174 LenC2= 13608 LenP2D= 40718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.15D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 257 257 257 257 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2076.75747125710 -2076.65144607487 0.106025182238 -2077.27996125437 -0.628515179504 -2077.19810117467 0.081860079703 -2077.54678646260 -0.348685287930 -2077.61134352421 -0.064557061613 -2077.61579111120 -0.004447586987 -2077.61778760344 -0.001996492239 -2077.61787160971 -0.000084006276 -2077.61789852161 -0.000026911898 -2077.61790166838 -0.000003146764 -2077.61780980523 0.000091863149 -2077.61781096546 -0.000001160239 -2077.61781057914 0.000000386327 -2077.61781120034 -0.000000621199 -2077.61781122084 -0.000000020501 -2077.61781122266 -0.000000001824 -2077.61781122279 -0.000000000129 -2077.61781122277 0.000000000022 -2077.61781122276 0.000000000008 -2077.61781122 20 2.072460531783e+03 -9.663124529483e+03 3.133438937933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.33075963e-01 -8.53031066e-01 6.75389975e-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 17 16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022904232 0.026445461 0.005012358 0.009563660 0.072565621 -0.085592936 -0.011236099 -0.053451253 0.065696045 0.017452711 -0.003685406 -0.009421107 -0.016503050 0.075362293 -0.089382053 0.006975258 0.014327603 -0.052407147 0.143958605 -0.008497608 0.124293264 -0.164277417 -0.108073678 0.037449234 -0.008869013 -0.006152291 0.015831988 -0.002190411 -0.003985835 -0.017446758 -0.002721826 -0.006049994 0.004020341 0.006283125 0.003180686 0.005794566 0.021041304 -0.015062734 0.007698023 0.001180256 -0.000976671 0.001705235 -0.000025686 0.007935747 -0.006837131 0.000260546 0.005677826 0.001473775 -0.005983710 -0.005326546 0.003312916 0.021696785 -0.012590660 -0.012105047 -0.006580058 -0.014144952 -0.003741120 -0.018494020 0.085348271 -0.024972158 0.000989437 -0.000915887 -0.006083198 -0.000006378 -0.000411611 -0.004285823 -0.001771796 -0.000896710 0.004449522 -0.002135626 -0.002009290 0.007984097 0.005717821 -0.002738448 -0.002142300 -0.000298051 0.004357274 0.004077522 -0.005811463 -0.005011146 -0.000155270 -0.001176289 0.000935981 -0.002258112 -0.000832659 0.002598431 0.006764689 0.005911425 -0.005090312 0.000346737 0.008049404 0.002881221 0.000485393 0.006044605 -0.002117535 -0.008720658 0.004743693 0.006077456 0.004772775 0.005441112 -0.007801252 0.004809004 0.004209962 0.000524844 0.003579389 -0.002711494 -0.002679868 0.001447784 -0.001222012 -0.002830213 0.007460946 0.001374777 -0.003991012 0.000829431 0.002005048 -0.001670346 -0.004431238 -0.001545923 -0.010950530 0.002988585 0.002546169 -0.010966878 0.003359110 0.001851509 -0.010140049 0.004339327 0.164277417 0.031787907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2077.73499110540 -2077.73523703499 -0.000245929588 -2077.73521451699 0.000022517996 -2077.73524080947 -0.000026292476 -2077.73549355856 -0.000252749090 -2077.73548389438 0.000009664175 -2077.73549539454 -0.000011500152 -2077.73549487532 0.000000519220 -2077.73549556051 -0.000000685195 -2077.73549561604 -0.000000055532 -2077.73549561955 -0.000000003503 -2077.73549562027 -0.000000000720 -2077.73549562030 -0.000000000036 -2077.73549562031 -0.000000000004 -2077.73549562 14 2.070142512127e+03 -9.528094111265e+03 3.067953632921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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. Fock matrices will be formed incrementally for 20 cycles. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.684963 -88.324847 -76.495976 -18.816002 -18.796025 -18.794943 -18.784822 -18.733735 -14.019501 -14.016536 -9.971291 -9.968497 -9.962980 -9.957812 -9.950355 -9.941641 -9.941056 -9.932247 -9.901368 -9.889446 -9.163552 -7.915788 -6.988913 -6.976108 -6.975571 -6.465615 -5.935526 -5.934297 -5.932870 -4.682737 -4.681289 -4.681024 -1.009802 -0.951213 -0.932842 -0.908862 -0.884125 -0.843877 -0.830015 -0.766751 -0.752798 -0.742896 -0.690043 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.68496 -88.32485 -76.49598 -18.81600 -18.79602 -18.79494 -18.78482 -18.73374 -14.01950 -14.01654 -9.97129 -9.96850 -9.96298 -9.95781 -9.95036 -9.94164 -9.94106 -9.93225 -9.90137 -9.88945 -9.16355 -7.91579 -6.98891 -6.97611 -6.97557 -6.46562 -5.93553 -5.93430 -5.93287 -4.68274 -4.68129 -4.68102 -1.00980 -0.95121 -0.93284 -0.90886 -0.88413 -0.84388 -0.83001 -0.76675 -0.75280 -0.74290 -0.69004 -0.67225 -0.63510 -0.62954 -0.61895 -0.61094 -0.58071 -0.56319 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-0.02021 -0.00597 -0.00345 -0.00878 0.00342 -0.00636 -0.01197 -0.00490 0.00043 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|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 0.74382 1.22405 0.97386 1.01250 1.07851 0.93072 1.79611 1.78925 1.80213 0.22845 0.22890 0.22794 0.83186 0.74545 0.90931 0.86485 0.73373 0.97063 0.74109 1.22730 0.97812 1.00533 1.17226 0.51775 1.79620 1.79782 1.79553 0.20844 0.20930 0.20992 0.69668 0.70722 0.66972 0.30388 0.46350 0.44538 0.74220 1.22739 0.95342 1.02780 1.01681 0.24630 1.82808 1.83046 1.83157 0.16609 0.16510 0.16482 0.53653 0.57214 0.58470 0.31968 0.18735 0.20211 1.13244 0.85935 0.93897 0.95148 1.10148 1.21375 1.08071 0.39932 0.44241 0.37968 1.13271 0.85905 0.96510 1.01156 1.16327 1.09714 1.05601 0.49140 0.42587 0.40790 1.13269 0.85909 0.96292 0.96484 1.26799 1.05359 0.98803 0.49846 0.32262 0.37203 1.13288 0.85890 0.98108 1.02006 1.00018 1.24556 1.01034 0.37346 0.51090 0.38046 1.13289 0.85887 0.98302 1.02157 0.92742 1.12082 1.20441 0.34449 0.44110 0.48182 1.15920 0.83117 0.79498 0.79695 1.16649 0.97393 0.92869 0.45039 0.22373 0.20036 1.15920 0.83126 0.80295 0.80436 0.92749 0.94519 1.22115 0.19983 0.26496 0.54957 1.17438 0.81403 0.72759 0.46796 0.85527 0.86138 0.85311 -0.00182 -0.02600 -0.01763 1.17436 0.81412 0.73093 0.65595 0.88753 0.91737 0.81511 0.09326 0.20508 0.08087 1.17448 0.81404 0.74421 0.64322 0.94221 0.87788 0.74160 0.22592 0.12336 0.07014 1.17425 0.81428 0.72217 0.71919 0.91921 0.90712 0.88010 0.21737 0.20600 0.16261 1.17424 0.81428 0.72333 0.70673 0.88903 0.88828 0.93074 0.17809 0.16824 0.22377 1.17434 0.81422 0.73722 0.61172 0.88055 0.77310 0.97837 0.13544 0.00282 0.19170 1.17432 0.81427 0.73270 0.63263 0.76750 0.97114 0.89260 0.03079 0.23080 0.11589 1.17453 0.81400 0.74133 0.76876 0.86510 0.72613 0.97424 0.13917 0.06753 0.28902 1.17446 0.81421 0.75399 0.59259 0.95376 0.71504 0.90611 0.14040 0.03186 0.11126 1.17431 0.81422 0.74008 0.80477 0.97594 0.73923 0.97345 0.21120 0.09893 0.20219 0.51353 0.25658 0.51123 0.25118 0.51494 0.28902 0.51389 0.25289 0.50955 0.27148 0.50910 0.26750 0.50998 0.27596 0.50802 0.24154 0.51039 0.28972 0.51029 0.27987 0.51058 0.22835 0.51050 0.24816 0.48943 0.16556 0.50605 0.22515 0.51035 0.26762 0.51208 0.22965 0.50763 0.19625 0.51249 0.26029 0.51087 0.26355 0.49989 0.21126 0.50000 0.21310 0.49798 0.19367 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 Cl S P O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.092078 1.054568 1.397462 -0.499601 -0.610006 -0.422255 -0.513814 -0.516407 -0.525905 -0.705987 0.291734 -0.374586 -0.357070 -0.722307 -0.696721 -0.299471 -0.362646 -0.559813 -0.193680 -0.734309 0.229892 0.237597 0.196036 0.233213 0.218970 0.223408 0.214052 0.250446 0.199891 0.209835 0.261065 0.241342 0.345009 0.268800 0.222034 0.258270 0.296121 0.227212 0.225581 0.288858 0.286906 0.308356 0.00000 -1.31936063e-01 -1.20870900e+00 7.03435435e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3353 -3.0722 1.7880 3.5704 -136.7225 -139.3628 -161.0449 -12.7955 17.9161 10.7586 8.9875 6.3473 -15.3348 -12.7955 17.9161 10.7586 20.4993 -82.3602 44.6276 -18.6484 48.5960 0.5187 -20.0256 -4.5411 -12.6599 -35.3817 -5116.9670 -3192.9072 -2007.4871 -83.7870 334.3381 160.1431 -141.5300 283.0176 -123.6065 -1234.3592 -1189.2092 -777.4212 22.5031 68.3440 69.1064 0 -2077.7354956 3.858E-9 3.834E-5 6.682023,4.719043,-11.401066,-9.5131772,13.3201926,7.9987619 C01 [X(C10H22Cl1N2O5P1S1)] -0.1319361 -1.208709 0.7034354 @ -0.000015971 0.000036690 -0.000006019 0.000031696 0.000030336 -0.000047490 0.000080348 0.000041954 -0.000179222 -0.000141757 0.000059713 0.000051353 0.000042947 -0.000129976 0.000149981 0.000037329 0.000024957 0.000104135 0.000031038 0.000007009 -0.000020232 -0.000066032 -0.000053446 0.000008473 0.000049302 0.000015864 0.000078203 0.000031884 -0.000023866 -0.000032386 0.000027157 -0.000019888 0.000008751 -0.000022090 0.000018753 -0.000011941 0.000027615 0.000001415 -0.000040295 0.000001127 0.000006987 -0.000014419 0.000013146 -0.000007041 0.000009149 -0.000044161 -0.000001418 -0.000035028 0.000004895 -0.000008924 0.000018992 0.000041599 -0.000052831 0.000003986 -0.000065897 -0.000060488 -0.000052366 -0.000000104 0.000083705 -0.000015159 0.000007679 0.000001708 -0.000012085 -0.000006199 0.000017789 0.000009366 -0.000003129 -0.000002434 0.000009550 -0.000000611 -0.000010362 0.000017781 0.000004863 0.000001427 0.000003924 -0.000008729 0.000005678 0.000005157 -0.000008891 0.000000248 0.000004120 0.000001678 -0.000000068 0.000001210 -0.000003595 -0.000001971 0.000005612 0.000005053 0.000001730 -0.000010503 -0.000014167 0.000021019 0.000022546 0.000001555 -0.000016007 -0.000036806 0.000003935 0.000016494 -0.000010883 -0.000004086 -0.000013383 0.000011951 -0.000000659 -0.000009488 0.000016381 -0.000002992 0.000004717 0.000000930 -0.000010407 -0.000006379 -0.000002865 -0.000006143 0.000017826 0.000010038 -0.000001803 0.000016827 -0.000011655 -0.000002598 0.000000045 -0.000000129 0.000001816 0.000000545 -0.000007469 -0.000016641 -0.000015463 -0.000004636 326.60916099999986 AuxInfo=1/0/N:14,15,20,18,17,16,19,12,13,11,1,10,9,5,7,8,4,6,3,2/E:(1,2)(15,16)/CRV:14.1,15.1,16.1,19.4/rA:42ClSP4OO1OO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;;s9s11;s4s11;s11;s11;s9;s10;s1s16;s6s17;s2;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s10;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000216849 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C10H22ClN2O5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.60916099999986 0 1 AuxInfo=1/0/N:14,15,20,18,17,16,19,12,13,11,1,10,9,5,7,8,4,6,3,2/E:(1,2)(15,16)/CRV:14.1,15.1,16.1,19.4/rA:42ClSP4OO1OO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;;s9s11;s4s11;s11;s11;s9;s10;s1s16;s6s17;s2;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s10;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13287.inp" -scrdir="/scratch/" chk=000216849-Freq.chk nprocshared=4 mem=3GB #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 000216849 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 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000296 0.000079 0.100123 0.026451 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.752912e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2312.2624215445 268 604 268 92 92 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 42 42 42 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 0 326.60916099999986 AuxInfo=1/0/N:14,15,20,18,17,16,19,12,13,11,1,10,9,5,7,8,4,6,3,2/E:(1,2)(15,16)/CRV:14.1,15.1,16.1,19.4/rA:42ClSP4OO1OO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;;s9s11;s4s11;s11;s11;s9;s10;s1s16;s6s17;s2;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s10;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.403310 0.000000 5.297203 5.027753 0.000000 6.482478 6.432190 1.749523 0.000000 5.005980 5.633362 1.590921 2.861258 0.000000 5.280074 1.880388 3.559231 5.113393 4.008774 0.000000 5.175432 1.620994 4.952595 6.066110 5.855661 2.852981 0.000000 6.957646 1.620384 6.229480 7.570191 6.855528 2.853640 2.802379 0.000000 4.140339 4.310631 1.735838 2.702723 2.748700 3.423697 3.812358 5.745993 0.000000 6.543377 4.629014 1.750095 2.625668 2.814606 3.057100 4.801538 5.442467 2.903177 0.000000 6.039642 6.114202 3.231599 2.554012 4.572967 5.501499 5.135144 7.361054 2.531813 4.046344 0.000000 4.996835 4.601800 2.774036 3.018066 4.099219 4.144253 3.638957 5.926167 1.480929 3.488461 1.558768 0.000000 6.935523 6.533036 2.782770 1.489860 4.170470 5.553867 5.845390 7.624555 2.996574 3.293855 1.550907 2.530161 0.000000 7.136015 6.718513 4.642009 3.866173 6.072004 6.423093 5.506027 7.809916 3.860880 5.109406 1.549543 2.520957 2.500151 0.000000 5.678674 7.057079 3.798135 3.071730 4.735992 6.412983 6.088210 8.454076 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3.525206 2.806224 2.775203 1.105900 5.095159 7.137466 4.909378 7.702153 8.781800 3.788370 4.367505 3.793294 2.561736 2.591848 3.090192 3.810530 1.787143 1.787856 0.000000 2.968697 3.596564 2.776794 4.360938 2.711064 2.658061 3.750872 5.096741 2.118909 3.683232 4.636108 3.406421 5.019957 5.904703 4.914236 1.103533 3.821999 2.158767 3.844983 3.433421 3.601872 3.792793 5.320856 5.996408 6.804889 6.079602 6.093909 4.367912 5.052638 5.957713 0.000000 2.908320 3.172036 3.594099 4.805858 4.138443 3.127184 2.585892 4.783190 2.105833 4.367856 4.078463 2.630793 4.934367 5.014085 4.461346 1.106078 4.719182 2.181118 4.332698 3.284965 2.333102 2.987551 5.175013 5.937346 6.031502 4.924203 5.180020 4.284188 4.296100 5.565492 1.791394 0.000000 7.444685 5.452598 2.366517 2.540247 3.482922 3.979125 5.518772 6.133143 3.588984 1.022138 4.122755 3.902345 3.055487 5.033436 5.223316 4.738611 2.136557 5.901698 3.209114 6.683532 4.972327 3.549838 2.558961 3.801596 5.520771 5.930969 4.735647 5.048785 6.070349 5.736888 4.652184 5.222382 0.000000 6.385198 4.388977 2.892434 4.322205 2.826653 2.519309 5.211106 5.041436 3.953250 2.127436 5.851007 4.987709 5.284387 7.031216 6.638294 4.225030 1.107194 5.420517 2.173356 5.007962 5.776791 4.786101 5.100954 6.177138 7.755642 7.661052 6.842641 6.129465 7.252114 7.428614 3.483687 4.745917 2.893408 0.000000 7.884237 4.959837 3.665780 4.580770 4.120752 3.338731 5.675101 5.213572 4.809684 2.106444 6.107064 5.438050 5.274380 7.027579 7.172908 5.436549 1.106886 6.756092 2.151031 6.067183 6.350436 4.945172 4.758953 6.084762 7.659840 7.795232 6.613009 6.863708 7.891107 7.834717 4.917125 5.807666 2.296865 1.778221 0.000000 2.440048 5.743951 4.164406 4.792765 4.391107 5.411116 5.014278 7.356483 2.776525 5.629309 3.889912 3.246827 4.961543 4.970109 3.297231 2.212049 6.382866 1.099980 6.480337 5.572067 2.798294 4.228131 5.682503 5.637095 5.711919 4.738952 5.639426 2.905118 2.857296 4.281454 3.101556 2.574254 6.316905 6.257597 7.440295 0.000000 2.446541 5.916864 3.528980 4.438851 3.110498 5.092868 5.657224 7.487698 2.831928 5.130001 4.570580 3.959440 5.142787 5.958052 4.025601 2.197225 5.728748 1.099139 6.120903 5.559780 3.969113 4.864574 5.889733 5.811566 6.628740 6.016798 6.560410 3.184443 4.032934 4.925046 2.476144 3.104279 5.883683 5.328850 6.749022 1.819348 0.000000 7.362674 3.165696 4.721443 6.037780 5.170820 2.124742 4.331613 2.987603 5.128676 3.461014 6.821030 5.681532 6.487495 7.594036 7.940287 5.243092 2.198645 6.707738 1.106609 4.314595 6.278524 5.033314 5.948427 7.487987 8.458215 8.099121 7.080525 7.720897 8.381843 8.803876 4.642791 5.208396 4.050526 2.605681 2.405009 7.439081 6.996879 0.000000 7.083892 2.917881 3.985543 5.006175 4.958828 2.141569 3.395772 3.110264 4.143135 2.673189 5.361660 4.296307 5.106617 5.937649 6.646001 4.603000 2.182671 6.128075 1.105611 4.563597 4.935776 3.464703 4.450790 6.120308 6.803021 6.457583 5.334508 6.630723 7.082274 7.464400 4.377130 4.468199 3.133945 3.081978 2.609684 6.637138 6.545641 1.811441 0.000000 5.048948 2.438274 6.013919 7.687357 5.970497 2.902258 3.770262 3.016995 5.495751 5.890471 7.781826 6.272552 8.159712 8.662428 8.413080 4.519811 5.077405 5.515011 4.080412 1.097276 6.245688 6.066118 8.044553 9.244253 9.710292 8.705573 8.470093 8.077210 8.394241 9.492810 3.838673 4.121715 6.851042 4.788352 5.884009 6.332671 6.042670 4.029335 4.713726 0.000000 4.804224 2.436945 6.651831 8.172375 6.870282 3.770021 3.108390 3.162427 5.675686 6.684534 7.676636 6.121892 8.364859 8.330019 8.272454 4.612873 6.163514 5.472559 5.020433 1.098953 5.794341 5.926015 8.271994 9.447479 9.424185 8.152677 8.151820 8.113807 8.035038 9.369944 4.332623 3.840611 7.610570 6.079648 7.050245 6.039995 6.262610 5.169052 5.320373 1.829874 0.000000 3.357410 2.448721 5.133245 6.717761 5.171351 2.867748 3.035894 3.786899 4.224453 5.470630 6.489387 4.987684 7.105092 7.405562 6.927070 3.014543 5.103772 3.843462 4.332959 1.098383 4.784687 5.025560 7.176276 8.160386 8.451250 7.333512 7.391100 6.604288 6.783439 8.027952 2.587218 2.520065 6.459037 4.851683 6.112157 4.583982 4.520830 4.731126 4.819132 1.827582 1.827016 0.000000 C10H22ClN2O5PS 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 0 326.60916099999986 AuxInfo=1/0/N:14,15,20,18,17,16,19,12,13,11,1,10,9,5,7,8,4,6,3,2/E:(1,2)(15,16)/CRV:14.1,15.1,16.1,19.4/rA:42ClSP4OO1OO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;;s9s11;s4s11;s11;s11;s9;s10;s1s16;s6s17;s2;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s10;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2808540 0.1945278 0.1596097 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= 15576 NPrTT= 75174 LenC2= 13608 LenP2D= 40718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.15D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 257 257 258 258 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2076.81625487628 -2077.00699649061 -0.190741614330 -2074.67423410349 2.332762387125 -2077.13835795216 -2.464123848679 -2074.66735839230 2.470999559869 -2077.57174624777 -2.904387855471 -2077.32603533660 0.245710911166 -2077.63379851120 -0.307763174596 -2077.70686239135 -0.073063880147 -2077.73262451479 -0.025762123446 -2077.73490920462 -0.002284689829 -2077.73517097455 -0.000261769932 -2077.73520515489 -0.000034180337 -2077.73520981775 -0.000004662861 -2077.73522334522 -0.000013527471 -2077.73522919556 -0.000005850339 -2077.73553482413 -0.000305628570 -2077.73553620644 -0.000001382306 -2077.73553447833 0.000001728112 -2077.73553638741 -0.000001909082 -2077.73553649155 -0.000000104139 -2077.73553649829 -0.000000006746 -2077.73553649906 -0.000000000766 -2077.73553649916 -0.000000000106 -2077.73553649927 -0.000000000103 -2077.73553649927 -0.000000000007 -2077.73553650 26 2.070142367232e+03 -9.528094085123e+03 3.067953759847e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237766 IEndB= 237766 NGot= 402653184 MDV= 402504151 LenX= 402504151 LenY= 402431886 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 3.13D+02 6.26D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 2.94D+02 4.11D+00. 126 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.11D+00 1.89D-01. 126 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 4.15D-04 2.37D-03. 84 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 4.48D-08 2.50D-05. 9 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 3.78D-12 2.85D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.01D-15 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 600 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.130 -13.012 200.478 6.651 3.588 173.802 368.322 -6.270 356.161 4.663 6.479 368.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6370.800S 2017-11-21T22:59:44.000+01:00 -100.68496 -88.32484 -76.49597 -18.81601 -18.79602 -18.79495 -18.78481 -18.73375 -14.01950 -14.01653 -9.97130 -9.96850 -9.96298 -9.95782 -9.95035 -9.94163 -9.94106 -9.93225 -9.90137 -9.88945 -9.16355 -7.91579 -6.98891 -6.97610 -6.97557 -6.46561 -5.93552 -5.93429 -5.93287 -4.68273 -4.68128 -4.68102 -1.00980 -0.95121 -0.93284 -0.90886 -0.88413 -0.84388 -0.83001 -0.76675 -0.75280 -0.74290 -0.69004 -0.67225 -0.63510 -0.62954 -0.61895 -0.61094 -0.58071 -0.56319 -0.53743 -0.50583 -0.49025 -0.47636 -0.46526 -0.45670 -0.45443 -0.44660 -0.44252 -0.42727 -0.42471 -0.41718 -0.41091 -0.41001 -0.40258 -0.39517 -0.37921 -0.37645 -0.37276 -0.36732 -0.35456 -0.35241 -0.34491 -0.33965 -0.33775 -0.33135 -0.32465 -0.30773 -0.30368 -0.28282 -0.28065 -0.27563 -0.27201 -0.26599 -0.25721 -0.25420 -0.25175 -0.24997 -0.24145 -0.23649 -0.22151 -0.19722 -0.13355 -0.07481 -0.03384 -0.02738 -0.02043 -0.00172 0.00499 0.04319 0.04764 0.05495 0.06760 0.07625 0.08107 0.08757 0.09317 0.09937 0.10345 0.10633 0.11197 0.11611 0.11956 0.12606 0.12848 0.13287 0.13808 0.14267 0.14819 0.15184 0.16250 0.16742 0.16852 0.17001 0.18082 0.18799 0.19119 0.19672 0.19846 0.20289 0.20739 0.21738 0.22378 0.22752 0.23381 0.24046 0.24520 0.25820 0.26298 0.26646 0.28312 0.29156 0.29982 0.30130 0.31275 0.31542 0.33265 0.33761 0.34752 0.35133 0.36548 0.37746 0.38292 0.38848 0.40093 0.40865 0.40974 0.43056 0.43729 0.44576 0.46245 0.47546 0.48741 0.49363 0.50232 0.52058 0.53432 0.54047 0.54817 0.56904 0.57981 0.60743 0.62933 0.63143 0.64349 0.64847 0.67694 0.67837 0.68878 0.71583 0.71763 0.72512 0.73263 0.74438 0.76109 0.76791 0.78430 0.79207 0.81791 0.82472 0.83370 0.84926 0.85380 0.88128 0.88365 0.89581 0.90079 0.92551 0.93583 0.94252 0.95991 0.96756 0.98657 0.99352 1.00913 1.01877 1.02940 1.03171 1.04431 1.04662 1.05535 1.06951 1.08672 1.09556 1.10730 1.11529 1.12146 1.13028 1.14998 1.16074 1.16970 1.17678 1.20784 1.23101 1.25235 1.26825 1.29041 1.34380 1.35546 1.39072 1.42814 1.45165 1.48337 1.61626 1.63747 1.68604 4.68308 4.70715 4.80728 5.02568 5.04783 5.09415 5.90818 5.91486 5.92829 6.28782 7.21095 8.67015 22.45542 22.45793 22.49147 22.49331 22.58084 22.58867 22.61144 22.63131 22.64369 22.67389 31.45669 31.51906 41.37027 41.38279 41.46278 41.50928 41.52539 166.65150 191.42745 217.54352 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 Cl S P O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.092117 1.054872 1.396896 -0.499577 -0.609854 -0.422252 -0.513830 -0.516467 -0.525547 -0.705733 0.291543 -0.374702 -0.356955 -0.722425 -0.696631 -0.299632 -0.362917 -0.559822 -0.193712 -0.734476 0.229881 0.237706 0.195998 0.233217 0.218989 0.223439 0.214082 0.250444 0.199875 0.209849 0.261127 0.241366 0.344997 0.268904 0.222054 0.258266 0.296127 0.227215 0.225611 0.288885 0.286925 0.308379 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 Cl S P O O O O O N N C C C C C C C C C C -0.092117 1.054872 1.396896 -0.499577 -0.609854 -0.422252 -0.513830 -0.516467 -0.525547 -0.360736 0.291543 0.092885 0.072260 -0.065915 -0.036462 0.202861 0.128042 -0.005429 0.259115 0.149713 0.00000 2.86901995e-02 -1.01848244e+00 9.67192528e-01 2.13130169e+02 -1.30115907e+01 2.00477698e+02 6.65098628e+00 3.58790379e+00 1.73802229e+02 -8.7168 -0.0021 -0.0017 -0.0017 5.2442 8.8599 17.6823 29.9489 36.1113 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4388 29.7378 36.0789 41.8517 52.7597 54.8301 77.6878 82.9830 94.7344 100.9412 123.4817 157.8913 164.8129 178.5981 181.2641 199.5452 215.1092 216.1294 219.9930 227.2081 244.3611 251.6403 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