Gaussian 09 GINC-KIMIK2033 CBGUSER 000270379 EM64L-G09RevD.01 17-Mar-2018 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 260.1607999999998 0 1 AuxInfo=1/0/N:19,17,11,12,20,18,15,16,9,10,7,8,13,14,6,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,13.3,14.3,15.2,17.1,19.1/rA:34OOO1O1NN2CCCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s9;s10s11;s3s5s7;s2s4s8;s5;s15;s16;s6s16;s17;s6s19;s7;s8;s9;s10;s11;s12;s5;s15;s15;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27015.inp" -scrdir="/scratch/" chk=000270379.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 000270379 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 15 15 15 16 16 17 17 18 19 19 20 9 10 14 30 13 14 13 15 27 18 20 8 9 13 21 10 14 22 11 23 12 24 12 25 26 16 28 29 17 18 19 31 32 20 33 34 1.4699 1.4733 1.3765 0.9968 1.2209 1.208 1.3964 1.4835 1.0133 1.3581 1.3576 1.5603 1.5727 1.5204 1.1182 1.5732 1.5021 1.1264 1.5327 1.0893 1.5318 1.0923 1.3442 1.0715 1.0718 1.5067 1.1131 1.1216 1.4037 1.4072 1.395 1.0962 1.0959 1.4061 1.0877 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 13 13 15 18 8 8 8 9 9 13 7 7 7 10 10 14 1 1 1 7 7 11 1 1 1 8 8 12 9 9 12 10 10 11 3 3 5 2 2 4 5 5 5 16 16 28 15 15 17 16 16 19 6 6 16 17 17 20 6 6 19 1 2 5 5 5 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 30 15 27 27 20 9 13 21 13 21 21 10 14 22 14 22 22 7 11 23 11 23 23 8 12 24 12 24 24 12 25 25 11 26 26 5 7 7 4 8 8 16 28 29 28 29 29 17 18 18 19 31 31 16 32 32 20 33 33 19 34 34 96.8614 112.3407 120.1279 121.909 116.4611 118.1416 101.6422 111.6568 109.9753 113.652 109.5963 110.03 101.866 115.0353 110.2295 110.7873 111.2612 107.6495 99.4708 100.5825 108.6969 107.9949 117.5007 119.3339 100.2044 100.4989 108.9325 106.4754 117.5897 119.9928 106.2334 123.0036 130.7625 106.2767 122.8921 130.8293 121.1655 123.8915 114.9132 119.6842 111.8614 128.4318 111.1307 108.6056 108.814 111.7494 109.8718 106.5208 120.2316 121.3155 118.4527 119.3123 119.7152 120.9721 122.6844 115.7449 121.5704 118.7421 120.7766 120.4808 122.6668 115.9823 121.3508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 30 30 15 15 27 27 13 13 13 27 27 27 20 20 18 18 9 9 9 13 13 13 21 21 21 8 8 8 13 13 13 21 21 21 8 8 9 9 21 21 7 7 7 14 14 14 22 22 22 7 7 10 10 22 22 1 1 7 7 23 23 1 1 8 8 24 24 9 9 25 25 5 5 28 28 29 29 15 15 18 18 15 15 17 17 16 16 31 31 17 17 33 33 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 9 9 9 10 10 10 14 14 13 13 13 13 15 15 15 15 15 15 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 11 23 8 12 24 4 8 3 7 3 7 16 28 29 16 28 29 16 32 19 34 10 14 22 10 14 22 10 14 22 1 11 23 1 11 23 1 11 23 3 5 3 5 3 5 1 12 24 1 12 24 1 12 24 2 4 2 4 2 4 12 25 12 25 12 25 11 26 11 26 11 26 10 26 10 26 17 18 17 18 17 18 19 31 19 31 6 32 6 32 20 33 20 33 6 34 6 34 -60.2029 50.2715 176.3837 58.7441 -50.308 -177.2528 -0.1397 -178.5526 5.6421 -176.2692 171.1651 -10.7463 86.5435 -150.1392 -34.5653 -79.744 43.5733 159.1472 -0.0752 179.7302 0.1074 -179.858 -2.3298 -122.2233 115.8557 -123.8319 116.2745 -5.6464 113.7261 -6.1675 -128.0884 37.7266 -66.7481 154.678 157.8318 53.3572 -85.2167 -78.6064 176.9189 38.345 2.5147 -175.5149 -111.7495 70.2209 124.9254 -53.1043 -33.7117 70.5475 -151.4887 89.1278 -166.613 -28.6492 -151.1564 -46.8972 91.0666 -21.7144 160.0458 -136.5521 45.2081 101.5904 -76.6494 -32.0963 148.1237 71.5949 -108.1852 -150.7204 29.4995 32.1438 -148.3086 -71.9021 107.6455 151.3505 -29.1019 -0.0833 -179.5813 179.6732 0.1752 -75.8749 103.982 162.6281 -17.515 44.6109 -135.5322 179.96 0.1856 0.099 -179.6754 -179.8864 0.3193 -0.0271 -179.8213 -0.0694 179.687 179.702 -0.5416 -0.0359 179.9277 -179.793 0.1705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9755 LenP2D= 31919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.52D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00297 0.00552 0.00605 0.00663 0.00956 0.01065 0.01473 0.01605 0.01709 0.01973 0.02013 0.02056 0.02086 0.02090 0.02107 0.02218 0.02260 0.02545 0.02807 0.03348 0.03430 0.04170 0.04261 0.04461 0.04712 0.04989 0.05140 0.05190 0.05803 0.06015 0.06563 0.07328 0.07678 0.09693 0.10111 0.11884 0.12151 0.12847 0.13351 0.14999 0.15344 0.15881 0.15979 0.15999 0.16001 0.16011 0.16044 0.16512 0.17423 0.21230 0.22020 0.22308 0.22555 0.23048 0.23250 0.23592 0.24761 0.25032 0.25109 0.25357 0.25590 0.26366 0.26577 0.28168 0.29653 0.30333 0.31053 0.31468 0.31632 0.31892 0.32149 0.32360 0.33005 0.34086 0.34100 0.34154 0.34530 0.34577 0.35006 0.35126 0.37020 0.37494 0.41126 0.43672 0.44790 0.45507 0.45764 0.47139 0.48539 0.49539 0.51165 0.51788 0.52843 0.86819 1.00269 RFO step: Lambda=-9.80313791D-08. 1 2 3 0.00191651 0.00000193 0.00000000 0.00000140 0.00000006 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.81942 2.83606 2.65211 1.88241 2.40218 2.36244 2.61546 2.79183 1.93090 2.58299 2.57983 2.94807 3.02139 2.89221 2.08335 2.99290 2.86562 2.09541 2.89601 2.07367 2.89072 2.07020 2.57098 2.06161 2.06146 2.87955 2.08832 2.08766 2.68261 2.67690 2.66594 2.07130 2.07567 2.67589 2.06860 2.07111 1.64983 1.89974 2.13192 2.07923 2.07128 2.04383 1.76250 1.97566 1.92604 1.98963 1.87841 1.92414 1.78170 2.02229 1.90322 1.93917 1.94029 1.87687 1.73082 1.78580 1.92578 1.89660 2.01546 2.06569 1.75214 1.78009 1.92963 1.86261 2.01062 2.08635 1.84564 2.18706 2.24759 1.85009 2.18284 2.24613 2.13186 2.15007 2.00098 2.12288 1.96680 2.19274 1.97726 1.89671 1.85170 1.92309 1.92066 1.89142 2.11198 2.11715 2.05405 2.07806 2.08749 2.11756 2.16612 2.01592 2.10115 2.07424 2.11405 2.09487 2.15004 2.02183 2.11131 -1.07853 0.86816 3.08171 1.04536 -0.87019 -3.10714 0.01451 -3.08730 0.00548 -3.11127 3.10469 -0.01207 1.68362 -2.45596 -0.42538 -1.41577 0.72784 2.75842 -0.00423 3.13396 -0.00349 -3.14148 -0.05737 -2.16694 1.99665 -2.19136 1.98226 -0.13734 1.92601 -0.18356 -2.30316 0.70018 -1.15716 2.75676 2.82440 0.96706 -1.40220 -1.31891 3.10694 0.73767 0.31455 -2.85217 -1.68712 1.42934 2.48141 -0.68531 -0.59863 1.25142 -2.67108 1.56767 -2.86547 -0.50478 -2.62591 -0.77586 1.58483 -0.51720 2.66606 -2.53977 0.64350 1.61642 -1.48350 -0.56621 2.65121 1.25307 -1.81270 -2.68634 0.53108 0.57201 -2.65990 -1.25800 1.79328 2.70497 -0.52694 -0.00604 -3.05291 3.05618 0.00931 -1.16313 1.98107 2.99111 -0.14787 0.90642 -2.23256 3.13920 -0.01584 -0.00491 3.12323 -3.13569 0.00946 0.00843 -3.12961 -0.00204 3.13248 -3.12995 0.00458 0.00660 -3.13878 -3.12801 0.00980 -0.00005 0.00006 -0.00005 -0.00002 -0.00012 -0.00010 0.00004 0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00004 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 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0.00010 -0.00002 0.00003 -0.00025 -0.00029 0.00002 0.00030 0.00020 0.00009 -0.00005 -0.00005 0.00001 -0.00003 0.00004 -0.00005 0.00000 -0.00025 0.00008 0.00003 0.00015 0.00000 -0.00006 0.00007 0.00003 0.00008 -0.00006 -0.00001 0.00004 -0.00004 0.00007 -0.00034 0.00027 -0.00018 -0.00004 0.00004 0.00015 0.00009 -0.00006 -0.00014 0.00015 -0.00001 0.00004 0.00005 -0.00010 -0.00004 -0.00002 0.00006 -0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00006 0.00014 0.00016 0.00015 0.00016 0.00009 0.00006 0.00010 0.00011 -0.00012 0.00026 -0.00022 0.00016 -0.00003 0.00001 -0.00006 0.00007 0.00011 0.00004 0.00005 -0.00028 0.00000 -0.00020 0.00042 0.00051 0.00066 0.00054 0.00063 0.00078 0.00055 0.00064 0.00079 -0.00027 -0.00025 -0.00028 -0.00041 -0.00039 -0.00042 -0.00039 -0.00037 -0.00041 -0.00121 -0.00160 -0.00108 -0.00147 -0.00116 -0.00155 -0.00030 -0.00029 0.00002 -0.00057 -0.00057 -0.00026 -0.00011 -0.00010 0.00021 -0.00345 -0.00344 -0.00333 -0.00332 -0.00385 -0.00384 -0.00048 -0.00049 -0.00040 -0.00041 -0.00040 -0.00041 -0.00042 0.00007 -0.00039 0.00010 -0.00066 -0.00017 0.00046 -0.00007 0.00046 -0.00006 -0.00066 -0.00087 -0.00059 -0.00081 -0.00066 -0.00088 -0.00019 -0.00015 0.00002 0.00006 0.00016 0.00049 -0.00005 0.00028 0.00002 -0.00003 -0.00002 -0.00007 -0.00003 0.00018 0.00002 0.00023 2.81921 2.83640 2.65204 1.88237 2.40208 2.36235 2.61548 2.79195 1.93089 2.58298 2.57981 2.94823 3.02149 2.89228 2.08335 2.99259 2.86567 2.09543 2.89606 2.07367 2.89068 2.07019 2.57097 2.06159 2.06145 2.87957 2.08833 2.08766 2.68260 2.67689 2.66593 2.07130 2.07565 2.67590 2.06860 2.07111 1.64981 1.89988 2.13193 2.07942 2.07108 2.04389 1.76246 1.97558 1.92614 1.98957 1.87851 1.92412 1.78173 2.02204 1.90293 1.93919 1.94060 1.87706 1.73091 1.78575 1.92573 1.89660 2.01543 2.06573 1.75209 1.78009 1.92938 1.86269 2.01065 2.08649 1.84564 2.18700 2.24765 1.85012 2.18292 2.24608 2.13184 2.15011 2.00094 2.12295 1.96646 2.19301 1.97708 1.89667 1.85174 1.92323 1.92075 1.89136 2.11184 2.11730 2.05405 2.07810 2.08754 2.11746 2.16607 2.01590 2.10121 2.07421 2.11405 2.09490 2.15001 2.02180 2.11136 -1.07839 0.86831 3.08185 1.04552 -0.87009 -3.10708 0.01462 -3.08719 0.00537 -3.11101 3.10447 -0.01191 1.68359 -2.45595 -0.42544 -1.41570 0.72794 2.75846 -0.00419 3.13369 -0.00349 3.14150 -0.05695 -2.16643 1.99730 -2.19082 1.98289 -0.13657 1.92656 -0.18292 -2.30237 0.69991 -1.15741 2.75648 2.82400 0.96667 -1.40262 -1.31930 3.10656 0.73727 0.31334 -2.85377 -1.68821 1.42787 2.48024 -0.68686 -0.59893 1.25113 -2.67106 1.56710 -2.86604 -0.50504 -2.62602 -0.77596 1.58504 -0.52065 2.66262 -2.54310 0.64017 1.61257 -1.48734 -0.56669 2.65072 1.25267 -1.81311 -2.68674 0.53066 0.57158 -2.65983 -1.25839 1.79338 2.70431 -0.52710 -0.00558 -3.05298 3.05664 0.00924 -1.16379 1.98020 2.99052 -0.14868 0.90576 -2.23344 3.13901 -0.01599 -0.00490 3.12329 -3.13553 0.00995 0.00838 -3.12932 -0.00202 3.13245 -3.12997 0.00450 0.00656 -3.13860 -3.12799 0.01003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000017 0.007500 0.001917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.890032e-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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 15 15 15 16 16 17 17 18 19 19 20 9 10 14 30 13 14 13 15 27 18 20 8 9 13 21 10 14 22 11 23 12 24 12 25 26 16 28 29 17 18 19 31 32 20 33 34 1.492 1.5008 1.4034 0.9961 1.2712 1.2501 1.384 1.4774 1.0218 1.3669 1.3652 1.56 1.5988 1.5305 1.1025 1.5838 1.5164 1.1088 1.5325 1.0973 1.5297 1.0955 1.3605 1.091 1.0909 1.5238 1.1051 1.1047 1.4196 1.4166 1.4108 1.0961 1.0984 1.416 1.0947 1.096 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 14 13 13 15 18 8 8 8 9 9 13 7 7 7 10 10 14 1 1 1 7 7 11 1 1 1 8 8 12 9 9 12 10 10 11 3 3 5 2 2 4 5 5 5 16 16 28 15 15 17 16 16 19 6 6 16 17 17 20 6 6 19 1 2 5 5 5 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 30 15 27 27 20 9 13 21 13 21 21 10 14 22 14 22 22 7 11 23 11 23 23 8 12 24 12 24 24 12 25 25 11 26 26 5 7 7 4 8 8 16 28 29 28 29 29 17 18 18 19 31 31 16 32 32 20 33 33 19 34 34 94.5284 108.847 122.1499 119.1311 118.6756 117.1026 100.9837 113.1968 110.3542 113.9973 107.6248 110.2449 102.084 115.8688 109.0464 111.1063 111.1707 107.5366 99.1687 102.3187 110.3388 108.667 115.4775 118.3553 100.3902 101.9918 110.5597 106.7199 115.2 119.5388 105.7475 125.3092 128.7773 106.0025 125.0677 128.6941 122.1465 123.1898 114.6475 121.6321 112.6894 125.6348 113.2886 108.6733 106.0945 110.1848 110.0458 108.3704 121.0074 121.3039 117.6886 119.064 119.6044 121.327 124.1093 115.5035 120.3869 118.845 121.1263 120.0274 123.1885 115.8423 120.9689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 30 30 15 15 27 27 13 13 13 27 27 27 20 20 18 18 9 9 9 13 13 13 21 21 21 8 8 8 13 13 13 21 21 21 8 8 9 9 21 21 7 7 7 14 14 14 22 22 22 7 7 10 10 22 22 1 1 7 7 23 23 1 1 8 8 24 24 9 9 25 25 5 5 28 28 29 29 15 15 18 18 15 15 17 17 16 16 31 31 17 17 33 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 9 9 9 10 10 10 14 14 13 13 13 13 15 15 15 15 15 15 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 11 23 8 12 24 4 8 3 7 3 7 16 28 29 16 28 29 16 32 19 34 10 14 22 10 14 22 10 14 22 1 11 23 1 11 23 1 11 23 3 5 3 5 3 5 1 12 24 1 12 24 1 12 24 2 4 2 4 2 4 12 25 12 25 12 25 11 26 11 26 11 26 10 26 10 26 17 18 17 18 17 18 19 31 19 31 6 32 6 32 20 33 20 33 6 34 6 -61.795 49.7416 176.5687 59.8945 -49.8581 -178.0259 0.8316 -176.8892 0.3142 -178.2627 177.8854 -0.6915 96.4642 -140.7161 -24.3725 -81.1177 41.7021 158.0457 -0.2425 179.563 -0.2002 180.0065 -3.2869 -124.1562 114.3995 -125.5557 113.575 -7.8693 110.3524 -10.5169 -131.9612 40.1173 -66.3004 157.9507 161.8263 55.4085 -80.3403 -75.5678 178.0144 42.2656 18.0226 -163.4172 -96.6651 81.8951 142.1742 -39.2656 -34.2989 71.7012 -153.0414 89.8207 -164.1792 -28.9218 -150.4536 -44.4535 90.8039 -29.6336 152.7541 -145.5181 36.8696 92.6141 -84.9981 -32.4414 151.9031 71.7954 -103.8601 -153.9161 30.4284 32.7737 -152.4009 -72.0781 102.7473 154.9833 -30.1913 -0.3459 -174.9187 175.106 0.5332 -66.6426 113.5071 171.3778 -8.4725 51.9338 -127.9165 179.8629 -0.9076 -0.2816 178.9479 -179.6617 0.5418 0.4832 -179.3133 -0.117 179.478 -179.3328 0.2622 0.378 -179.8389 -179.2216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.1607999999998 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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 1.13247 0.85923 0.95354 0.92173 1.05031 1.31415 1.02935 0.26103 0.44912 0.25042 1.13231 0.85944 0.95027 0.87340 1.16898 1.09961 1.19910 0.38915 0.32357 0.43010 1.13241 0.85926 0.96688 0.84704 1.26817 1.07384 1.07791 0.42516 0.37219 0.21920 1.13245 0.85922 0.97398 0.83173 1.10587 1.20450 1.10159 0.22382 0.41327 0.35948 1.15920 0.83108 0.82574 0.71803 0.98671 1.12764 0.98747 0.16559 0.41723 0.14044 1.15976 0.83035 0.89186 0.72657 1.02422 0.88594 1.01488 0.23899 0.09528 0.12420 1.17430 0.81394 0.72235 0.64626 0.86550 0.87631 0.89582 0.09055 0.07643 0.17568 1.17428 0.81398 0.72623 0.60613 0.86067 0.86210 0.92123 0.03270 0.04706 0.18669 1.17447 0.81394 0.74755 0.59379 0.74504 0.84707 0.95405 0.07103 0.04118 0.20681 1.17448 0.81395 0.74829 0.61352 0.96208 0.86700 0.71447 0.22124 0.09268 0.03627 1.17442 0.81405 0.76032 0.48977 0.94895 0.78217 0.87281 0.15409 0.19243 0.03951 1.17443 0.81405 0.76087 0.48619 0.88188 0.78581 0.93091 0.02977 0.18948 0.17548 1.17449 0.81401 0.79076 0.23676 0.87584 0.77590 0.85358 0.06700 0.12352 0.02574 1.17459 0.81383 0.81228 0.19999 0.92139 0.79112 0.75088 0.11601 0.13375 0.13115 1.17427 0.81422 0.72398 0.74195 0.79602 0.89636 0.95976 0.06153 0.13540 0.27017 1.17437 0.81398 0.75979 0.35366 0.86553 0.83891 0.89800 -0.03368 0.00932 -0.14813 1.17439 0.81401 0.75940 0.53177 0.88447 0.83246 0.90320 0.15079 0.10261 0.14057 1.17440 0.81408 0.76197 0.53625 0.84442 0.82533 0.92540 0.18379 0.21086 0.22217 1.17438 0.81410 0.75674 0.50708 0.86494 0.84728 0.91506 0.01855 0.15350 0.15728 1.17442 0.81420 0.76884 0.49722 0.88813 0.84763 0.85019 0.18719 0.17324 0.13337 0.50119 0.17275 0.49231 0.18947 0.52205 0.21135 0.51578 0.19310 0.51851 0.21536 0.51887 0.21632 0.50002 0.19897 0.51013 0.26140 0.49955 0.24105 0.46920 0.14692 0.50912 0.19494 0.51767 0.23348 0.51668 0.24405 0.51608 0.23903 -0.9125 1.1844 0.9333 1.7625 -139.7452 -111.9498 -110.0940 6.1171 8.3889 13.1221 -19.1489 8.6465 10.5024 6.1171 8.3889 13.1221 54.1439 15.3411 14.5408 6.7451 37.1137 -18.0010 -3.9320 -4.7439 -3.5902 1.5387 -7446.6228 -1234.6180 -585.0825 196.8892 540.9366 68.5978 -36.4724 96.2379 -43.1715 -1102.6289 -1221.4735 -296.4516 155.3858 23.8493 -16.5826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:19,17,11,12,20,18,15,16,9,10,7,8,13,14,6,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,13.3,14.3,15.2,17.1,19.1/rA:34OOO1O1NN2CCCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s9;s10s11;s3s5s7;s2s4s8;s5;s15;s16;s6s16;s17;s6s19;s7;s8;s9;s10;s11;s12;s5;s15;s15;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.973910 0.000000 4.466801 4.149199 0.000000 3.694959 2.317942 5.094420 0.000000 4.566843 4.348822 2.324593 5.943905 0.000000 8.236511 9.093989 6.023517 10.524962 4.749260 0.000000 2.354250 2.826019 2.467456 3.754607 2.454539 6.817865 0.000000 2.370238 2.431257 2.890863 2.464018 3.808723 8.165214 1.560049 0.000000 1.491970 4.149106 3.449737 4.511398 3.286942 6.755609 1.598848 2.437322 0.000000 1.500778 3.731024 3.929233 2.956043 4.782591 8.643965 2.444706 1.583775 2.198154 0.000000 2.355877 5.111965 3.319737 5.094358 3.884176 6.711923 2.544279 2.891665 1.532502 2.310506 0.000000 2.355061 4.908877 3.639298 4.331055 4.751738 7.942740 2.931662 2.498465 2.308951 1.529704 1.360506 0.000000 3.752949 3.613361 1.271181 4.848729 1.384040 5.744477 1.530494 2.580138 2.624711 3.624006 3.018573 3.605278 0.000000 3.151153 1.403439 4.017783 1.250148 4.704611 9.328101 2.607228 1.516420 3.621098 2.556863 4.336983 3.839306 3.654328 0.000000 5.971188 5.544242 2.851933 7.206068 1.477373 3.843448 3.855576 5.070349 4.621649 6.075310 4.936022 5.833188 2.504867 5.972822 0.000000 6.459922 6.808100 3.633919 8.255511 2.506926 2.458965 4.676719 5.934531 4.990399 6.646823 5.020542 6.097122 3.410734 7.049362 1.523795 0.000000 6.297930 7.186428 3.500733 8.280732 3.173899 2.845460 4.786896 5.851155 4.839925 6.328119 4.441914 5.482429 3.580732 7.155797 2.562386 1.419575 0.000000 7.476163 7.895246 5.026472 9.464979 3.564321 1.366858 5.815662 7.182504 6.003747 7.844888 6.141846 7.317202 4.674105 8.240985 2.563521 1.416557 2.427062 0.000000 7.187525 8.506951 4.825581 9.490024 4.471882 2.446471 5.973244 7.031722 5.745828 7.297758 5.189300 6.284751 4.902431 8.400686 3.846908 2.439500 1.410753 2.763214 0.000000 8.084253 9.338396 5.911675 10.512597 5.083383 1.365188 6.857436 8.074155 6.617049 8.378963 6.274587 7.467499 5.807657 9.373767 4.306741 2.783511 2.433688 2.330729 1.416018 0.000000 2.685632 2.406300 3.277302 3.795212 2.614104 7.101415 1.102463 2.201277 2.199808 3.123492 3.483225 3.895449 2.173838 2.635074 4.065921 5.037968 5.413888 6.019380 6.610578 7.330580 0.000000 3.314897 2.939468 2.346510 2.934892 3.915865 8.121532 2.189131 1.108841 3.143044 2.237484 3.150911 2.632513 2.555531 2.131282 4.945175 5.803338 5.603558 7.145394 6.811429 7.952081 2.988383 0.000000 2.137338 4.762744 4.120651 5.368620 3.328254 6.314756 2.295618 3.427391 1.097338 3.215231 2.269381 3.284673 3.118564 4.453391 4.617658 4.836021 4.826410 5.632978 5.606170 6.276661 2.515409 4.166812 0.000000 2.146444 4.031985 4.858023 2.595416 5.812063 9.738381 3.413863 2.277266 3.213525 1.095501 3.294713 2.278705 4.630646 2.696248 7.113223 7.731026 7.397514 8.936681 8.352370 9.454969 3.936434 2.843636 4.153609 0.000000 3.371046 6.007881 3.515551 6.137353 3.985266 5.990453 3.299648 3.845633 2.339108 3.384692 1.090959 2.213669 3.346497 5.329862 4.776188 4.539332 3.743545 5.594851 4.287298 5.402382 4.226717 3.934709 2.729030 4.341159 0.000000 3.371627 5.654881 4.093953 4.819987 5.553968 8.483733 3.887653 3.243247 3.383196 2.333990 2.212837 1.090876 4.352283 4.497507 6.488893 6.673045 5.886807 7.933473 6.597102 7.873183 4.892435 3.072184 4.330234 2.739694 2.725753 0.000000 4.410274 4.383653 3.227619 6.061520 1.021788 4.894978 2.568601 4.075759 3.197056 4.930416 4.113478 5.064761 2.082428 4.835241 2.162270 2.996790 3.789286 3.744359 4.940389 5.364634 2.374816 4.434009 2.954405 5.935869 4.283260 5.983525 0.000000 6.653301 5.826063 3.778731 7.721279 2.109336 4.017362 4.512028 5.769876 5.364356 6.866606 5.878171 6.779652 3.310787 6.476504 1.105091 2.169159 3.464435 2.651954 4.605783 4.781515 4.472754 5.725040 5.243136 7.877496 5.774343 7.492236 2.426438 0.000000 6.286339 5.491521 2.426187 7.067346 2.075574 4.514201 4.065443 5.003476 5.017496 6.125251 5.146920 5.846225 2.566111 5.878016 1.104743 2.167129 2.817274 3.323755 4.159780 4.812818 4.412297 4.649043 5.233124 7.113021 5.020468 6.366434 2.977616 1.791982 0.000000 4.707595 0.996127 5.078924 2.384038 5.270074 10.011214 3.804755 3.288909 5.055197 4.459029 6.036170 5.738112 4.592637 1.965995 6.417255 7.731694 8.156449 8.785591 9.487490 10.299609 3.306349 3.754358 5.638324 4.564124 6.964391 6.436593 5.257865 6.608805 6.337226 0.000000 5.763424 6.629680 2.698845 7.525236 3.091161 3.941440 4.262235 5.106022 4.388136 5.574374 3.792057 4.662009 3.057572 6.458985 2.768689 2.180351 1.096087 3.425284 2.190788 3.439949 5.049327 4.732513 4.615996 6.608038 3.162044 4.968390 3.868302 3.827005 2.717122 7.602855 0.000000 7.896857 7.954860 5.541167 9.718648 3.789228 2.089889 6.148790 7.568525 6.474750 8.347384 6.830465 7.991988 5.061632 8.474137 2.786550 2.187970 3.433088 1.098396 3.860973 3.305969 6.164999 7.599131 6.038077 9.423963 6.402519 8.684698 3.799740 2.417027 3.614533 8.780562 4.349064 0.000000 7.403945 9.018150 5.213549 9.766066 5.239331 3.423290 6.416770 7.313614 6.043353 7.407809 5.228047 6.223624 5.437468 8.754272 4.745497 3.442643 2.187481 3.857084 1.094658 2.180533 7.171733 7.031124 5.995433 8.411892 4.224230 6.375738 5.751359 5.591827 4.928436 10.008030 2.546495 4.954280 0.000000 8.896497 10.377073 6.925524 11.478450 6.149705 2.090291 7.831696 9.028050 7.460357 9.221476 7.034283 8.228300 6.841936 10.362995 5.401666 3.878950 3.436769 3.306548 2.191679 1.095985 8.320978 8.912242 7.075835 10.281023 6.090300 8.577070 6.387466 5.845402 5.893122 11.344571 4.364197 4.173607 2.527795 0.000000 0.7849545 0.1703146 0.1531486 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= 221 221 222 222 222 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9636 LenP2D= 31334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.51D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -950.723943165749 -950.635197712389 0.088745453359 -950.925201252326 -0.290003539937 -950.980584312661 -0.055383060334 -951.043717220896 -0.063132908236 -951.046806406645 -0.003089185749 -951.047060294255 -0.000253887610 -951.047130905819 -0.000070611564 -951.047137884310 -0.000006978491 -951.047228320100 -0.000090435790 -951.047228568370 -0.000000248269 -951.047228861861 -0.000000293492 -951.047229236529 -0.000000374668 -951.047229268608 -0.000000032079 -951.047229270840 -0.000000002232 -951.047229271044 -0.000000000204 -951.047229271012 0.000000000033 -951.047229271060 -0.000000000048 -951.047229271 18 9.474570427936e+02 -5.299014559201e+03 1.861999598095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.59012935e-01 4.65992002e-01 3.67173099e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017475637 -0.006391907 0.019337144 -0.008641177 0.022676665 0.019954936 -0.007912913 0.016146097 -0.066166030 0.055887706 -0.022312464 -0.034051690 -0.002770566 0.004563735 -0.009884286 -0.009011251 -0.003637255 0.007637976 0.004177131 0.008706442 0.005648819 -0.004762528 -0.000169090 -0.011883640 0.003347203 -0.004309330 -0.006853154 -0.006806283 -0.002025037 -0.000213161 -0.005271688 0.002176794 0.012613327 0.013850030 -0.000215780 -0.004136184 0.002279371 -0.006239235 0.064925506 -0.037753719 0.012738165 0.020381482 0.004392172 0.013816759 -0.000669615 -0.000364706 0.008965152 0.005975951 0.009024253 0.001671005 -0.009939560 -0.002454047 -0.001705604 -0.000162792 -0.003485135 -0.006646205 -0.005214503 -0.004938563 -0.004006455 0.000645815 -0.004762813 -0.005973389 -0.007512026 0.003373205 -0.002168899 0.010402548 -0.004900139 0.000769697 0.003881907 0.001313627 0.001363639 -0.004543028 -0.013938256 -0.003456527 -0.003958426 -0.004651624 -0.004768037 -0.012633060 0.005268267 -0.002795154 0.006456284 0.001244825 -0.004654080 -0.002228489 0.002424292 -0.007909681 0.008209257 -0.000774908 -0.004041307 -0.003470938 -0.000818077 0.000781029 0.000738701 0.000396656 0.001438257 0.000820565 -0.000504016 -0.002603180 -0.003998148 0.000068037 0.000215180 -0.000111486 0.066166030 0.014078828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -951.061704240293 -951.061736921040 -0.000032680748 -951.061736445930 0.000000475110 -951.061737166576 -0.000000720647 -951.061737213177 -0.000000046601 -951.061737228623 -0.000000015446 -951.061737229782 -0.000000001159 -951.061737229872 -0.000000000090 -951.061737229912 -0.000000000040 -951.061737230 9 9.466675599718e+02 -5.237008842764e+03 1.831437528458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820987 -18.776580 -18.775301 -18.749821 -14.047400 -14.008809 -10.047519 -10.016797 -9.976003 -9.968546 -9.957930 -9.946610 -9.945842 -9.938895 -9.938798 -9.937382 -9.931399 -9.927813 -9.920272 -9.919757 -1.026238 -0.967973 -0.960730 -0.945353 -0.874689 -0.861984 -0.762139 -0.749991 -0.721138 -0.715598 -0.698247 -0.655444 -0.613020 -0.582867 -0.576974 -0.557946 -0.546735 -0.532347 -0.510795 -0.499008 -0.484520 -0.477981 -0.455598 -0.445565 -0.437802 -0.430371 -0.427313 -0.409678 -0.405092 -0.394921 -0.382301 -0.371884 -0.371112 -0.367917 -0.363516 -0.356705 -0.354709 -0.349666 -0.337481 -0.334546 -0.327810 -0.312819 -0.307155 -0.284223 -0.268197 -0.252574 -0.243864 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0.930010 0.949905 0.954306 0.972113 0.981158 1.004190 1.008150 1.023917 1.043495 1.056759 1.069208 1.093628 1.109317 1.121882 1.133620 1.152457 1.193440 1.220439 1.238764 1.267250 1.291985 1.336955 1.367178 1.400115 1.460381 1.501275 1.527106 1.578529 1.686561 1.734407 1.765997 22.302731 22.336127 22.431308 22.471673 22.487996 22.553178 22.569059 22.582592 22.588736 22.634424 22.644098 22.664947 22.692401 22.713318 31.487226 31.505768 41.441579 41.524224 41.526627 41.573622 29.116144 29.117511 29.117023 29.117302 22.045246 22.046681 15.957012 15.957326 15.958707 15.958460 15.957558 15.954798 15.955940 15.956051 15.955343 15.954937 15.954656 15.955029 15.954148 15.956280 2.507643 2.233280 2.425694 2.855444 1.836849 2.099770 1.757620 1.734748 1.631204 1.617958 1.588592 1.658064 1.782526 1.523917 1.740989 1.604102 1.550308 1.685058 1.458947 1.199661 1.201130 1.093038 1.376971 1.473921 1.408830 1.558316 1.875462 1.738066 1.607192 1.354543 1.589221 1.717766 1.440376 1.559332 1.312192 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2.628743 2.707513 2.728950 2.686862 2.686347 2.926680 2.727068 2.797693 2.706806 2.808352 2.684143 2.841623 2.886625 2.851583 2.924627 2.939774 2.924832 2.938346 2.913089 3.081419 2.962497 2.846289 2.708025 2.920505 2.994436 2.742888 2.710524 2.769988 2.767070 3.020221 2.915123 2.728175 3.000388 3.003641 3.132395 3.502552 3.473921 3.669020 4.498805 5.191019 5.152806 5.279231 57.410045 57.409003 57.402322 57.400336 57.409797 57.397476 57.401483 57.403306 57.405623 57.395934 57.390875 57.382357 57.389222 57.385398 80.072892 80.069849 105.854185 105.842611 105.845768 105.841556 9.466675599718D+02 PT4258.100S 2018-03-17T03:49:21.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.221357 -0.425927 -0.242068 -0.205905 -0.359133 0.007948 -0.337134 -0.231064 -0.194947 -0.243974 -0.228523 -0.228880 0.262404 0.154991 -0.573647 0.468235 -0.293683 -0.498679 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41.44158 41.52422 41.52663 41.57362 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82099 -18.77658 -18.77530 -18.74982 -14.04740 -14.00881 -10.04752 -10.01680 -9.97600 -9.96855 -9.95793 -9.94661 -9.94584 -9.93889 -9.93880 -9.93738 -9.93140 -9.92781 -9.92027 -9.91976 -1.02624 -0.96797 -0.96073 -0.94535 -0.87469 -0.86198 -0.76214 -0.74999 -0.72114 -0.71560 -0.69825 -0.65544 -0.61302 -0.58287 -0.57697 -0.55795 -0.54673 -0.53235 -0.51080 -0.49901 -0.48452 -0.47798 -0.45560 -0.44557 -0.43780 -0.43037 -0.42731 -0.40968 -0.40509 -0.39492 -0.38230 -0.37188 -0.37111 -0.36792 -0.36352 -0.35670 -0.35471 -0.34967 -0.33748 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-0.00779 -0.00356 -0.01258 -0.02656 -0.11520 0.00023 -0.00142 0.00125 0.00156 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13254 0.85917 0.95855 0.93421 0.98824 1.31165 1.06582 0.22960 0.45394 0.29792 1.13238 0.85937 0.95499 0.88719 1.17082 1.08332 1.18878 0.39440 0.31777 0.43010 1.13251 0.85918 0.97044 0.86774 1.26316 1.07886 1.03714 0.44341 0.39456 0.22917 1.13254 0.85915 0.97779 0.85364 1.07326 1.20548 1.09540 0.21906 0.42502 0.38937 1.15918 0.83110 0.82463 0.71728 0.99393 1.12958 0.98144 0.16099 0.41525 0.14098 1.15981 0.83030 0.89478 0.74255 1.04513 0.87843 0.98492 0.20997 0.05426 0.20016 1.17432 0.81396 0.72352 0.64250 0.85309 0.86208 0.91141 0.08080 0.06420 0.20275 1.17430 0.81398 0.72747 0.60518 0.85126 0.86339 0.92425 0.02364 0.05192 0.17898 1.17452 0.81393 0.74679 0.60281 0.74579 0.84141 0.93689 0.08720 0.05711 0.17215 1.17451 0.81395 0.74726 0.62655 0.96698 0.84200 0.72119 0.22806 0.08206 0.03734 1.17445 0.81409 0.75947 0.49884 0.93934 0.77361 0.87108 0.13165 0.20929 0.03851 1.17446 0.81408 0.75996 0.49813 0.88691 0.76559 0.92866 0.02175 0.19184 0.16397 1.17455 0.81406 0.78970 0.25760 0.86407 0.76515 0.84794 0.07418 0.13782 0.01282 1.17470 0.81384 0.81214 0.24260 0.90203 0.78252 0.73141 0.10345 0.13433 0.14903 1.17425 0.81421 0.72611 0.73037 0.79872 0.88820 0.97252 0.04928 0.13954 0.25734 1.17441 0.81401 0.75901 0.37535 0.87840 0.84343 0.86167 -0.09002 -0.01918 -0.06984 1.17442 0.81404 0.75890 0.54570 0.90390 0.83645 0.86333 0.13669 0.08823 0.17570 1.17442 0.81409 0.76230 0.54096 0.85487 0.84815 0.88190 0.17731 0.21832 0.22085 1.17440 0.81413 0.75665 0.51347 0.87991 0.85921 0.87231 -0.02008 0.18577 0.15894 1.17444 0.81420 0.76971 0.50023 0.91386 0.83711 0.82548 0.17990 0.15434 0.15868 0.51112 0.18953 0.49906 0.17801 0.51872 0.22181 0.51378 0.19377 0.51048 0.24315 0.51043 0.23342 0.49584 0.19858 0.51299 0.26012 0.50404 0.23004 0.47162 0.14423 0.51099 0.20857 0.51664 0.23837 0.51346 0.25215 0.51594 0.23880 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.231644 -0.419118 -0.276161 -0.230710 -0.354363 -0.000307 -0.328638 -0.214360 -0.178589 -0.239887 -0.210328 -0.205330 0.262113 0.153960 -0.550541 0.472772 -0.297346 -0.493179 -0.194726 -0.327965 0.299355 0.322937 0.259474 0.292448 0.246370 0.256141 0.305582 0.226888 0.265916 0.384150 0.280448 0.244987 0.234392 0.245260 0.00000 -4.22810741e-01 3.70352006e-01 3.03711730e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0747 0.9413 0.7720 1.6239 -142.4831 -110.9336 -112.1356 10.2264 6.9941 13.3849 -20.6323 10.9172 9.7152 10.2264 6.9941 13.3849 39.2864 22.9631 4.7314 -2.1783 5.7869 -43.7969 18.0647 -5.2970 0.9576 10.2362 -8409.4931 -1283.6801 -561.7279 377.4983 547.0516 164.9018 -80.0773 124.0787 -85.4412 -1217.8935 -1328.0063 -281.8113 123.5623 41.7364 19.3283 0 -951.0617372 6.477E-9 3.558E-5 -15.3396267,8.116644,7.2229827,7.6030448,5.1999324,9.9513152 C01 [X(C14H14N2O4)] -0.4228107 0.370352 0.3037117 @ -0.000087083 -0.000009169 0.000062750 0.000020185 -0.000039472 -0.000018865 0.000005447 -0.000031681 0.000117292 -0.000089171 0.000005448 0.000054669 0.000038327 -0.000040460 0.000032832 0.000011403 -0.000019831 -0.000040809 -0.000021747 0.000084474 0.000000213 0.000006782 0.000004400 0.000016584 0.000033319 -0.000065046 0.000006206 0.000028770 0.000001383 -0.000114708 0.000010292 -0.000032843 -0.000000803 -0.000002080 0.000058604 0.000004602 0.000031217 0.000031736 -0.000147676 0.000110837 0.000052069 -0.000030145 -0.000033411 -0.000007510 -0.000023164 -0.000024275 -0.000005472 0.000018324 0.000004252 0.000006072 -0.000000865 0.000014581 -0.000009302 0.000007983 0.000018664 -0.000009254 -0.000018673 -0.000021158 0.000009684 0.000007590 0.000000790 -0.000018989 0.000002981 -0.000013492 -0.000006498 0.000008913 0.000006744 0.000014583 0.000004397 0.000007076 0.000004362 0.000032573 0.000016645 -0.000005928 0.000018775 0.000002657 -0.000001217 0.000009428 -0.000039252 0.000020029 0.000000277 0.000005513 0.000012838 -0.000001821 -0.000002773 0.000014723 0.000005817 -0.000028239 0.000002218 0.000014393 -0.000004019 -0.000005660 -0.000004296 -0.000015099 -0.000005926 -0.000013905 0.000005656 -0.000000463 -0.000008000 0.000002642 -0.000007901 -0.000002868 260.1607999999998 AuxInfo=1/0/N:19,17,11,12,20,18,15,16,9,10,7,8,13,14,6,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,13.3,14.3,15.2,17.1,19.1/rA:34OOO1O1NN2CCCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s9;s10s11;s3s5s7;s2s4s8;s5;s15;s16;s6s16;s17;s6s19;s7;s8;s9;s10;s11;s12;s5;s15;s15;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000270379 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:19,17,11,12,20,18,15,16,9,10,7,8,13,14,6,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,13.3,14.3,15.2,17.1,19.1/rA:34OOO1O1NN2CCCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s9;s10s11;s3s5s7;s2s4s8;s5;s15;s16;s6s16;s17;s6s19;s7;s8;s9;s10;s11;s12;s5;s15;s15;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27808.inp" -scrdir="/scratch/" chk=000270379-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 000270379 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000061 0.094872 0.029678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.378350e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.8419888131 228 536 228 72 72 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 34 34 34 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 0 260.1607999999998 AuxInfo=1/0/N:19,17,11,12,20,18,15,16,9,10,7,8,13,14,6,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,13.3,14.3,15.2,17.1,19.1/rA:34OOO1O1NN2CCCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s9;s10s11;s3s5s7;s2s4s8;s5;s15;s16;s6s16;s17;s6s19;s7;s8;s9;s10;s11;s12;s5;s15;s15;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.973910 0.000000 4.466802 4.149198 0.000000 3.694959 2.317941 5.094420 0.000000 4.566844 4.348822 2.324593 5.943905 0.000000 8.236511 9.093989 6.023518 10.524962 4.749259 0.000000 2.354251 2.826019 2.467455 3.754606 2.454539 6.817864 0.000000 2.370238 2.431257 2.890863 2.464019 3.808723 8.165214 1.560049 0.000000 1.491971 4.149106 3.449737 4.511398 3.286942 6.755609 1.598848 2.437322 0.000000 1.500778 3.731024 3.929233 2.956044 4.782592 8.643966 2.444707 1.583776 2.198154 0.000000 2.355877 5.111966 3.319737 5.094359 3.884176 6.711922 2.544279 2.891665 1.532502 2.310507 0.000000 2.355060 4.908877 3.639298 4.331055 4.751738 7.942740 2.931662 2.498465 2.308951 1.529704 1.360506 0.000000 3.752949 3.613361 1.271181 4.848729 1.384040 5.744477 1.530494 2.580138 2.624711 3.624007 3.018574 3.605278 0.000000 3.151153 1.403439 4.017783 1.250148 4.704612 9.328101 2.607228 1.516419 3.621098 2.556863 4.336983 3.839305 3.654328 0.000000 5.971189 5.544242 2.851933 7.206068 1.477372 3.843448 3.855575 5.070349 4.621649 6.075311 4.936023 5.833188 2.504867 5.972822 0.000000 6.459922 6.808099 3.633919 8.255510 2.506925 2.458965 4.676718 5.934530 4.990398 6.646823 5.020543 6.097122 3.410734 7.049362 1.523795 0.000000 6.297930 7.186428 3.500733 8.280732 3.173899 2.845460 4.786896 5.851155 4.839925 6.328120 4.441915 5.482430 3.580732 7.155797 2.562386 1.419576 0.000000 7.476162 7.895246 5.026472 9.464979 3.564321 1.366858 5.815662 7.182503 6.003746 7.844888 6.141846 7.317201 4.674105 8.240984 2.563521 1.416557 2.427062 0.000000 7.187525 8.506951 4.825581 9.490023 4.471881 2.446470 5.973243 7.031721 5.745827 7.297758 5.189300 6.284751 4.902431 8.400686 3.846908 2.439500 1.410753 2.763214 0.000000 8.084253 9.338396 5.911675 10.512597 5.083383 1.365188 6.857436 8.074155 6.617049 8.378964 6.274588 7.467499 5.807657 9.373767 4.306742 2.783512 2.433688 2.330729 1.416018 0.000000 2.685632 2.406301 3.277303 3.795212 2.614104 7.101415 1.102464 2.201277 2.199808 3.123493 3.483226 3.895449 2.173838 2.635074 4.065921 5.037967 5.413888 6.019379 6.610577 7.330580 0.000000 3.314897 2.939468 2.346510 2.934893 3.915864 8.121532 2.189130 1.108841 3.143043 2.237484 3.150911 2.632513 2.555531 2.131281 4.945174 5.803338 5.603558 7.145393 6.811428 7.952080 2.988383 0.000000 2.137338 4.762744 4.120652 5.368620 3.328254 6.314755 2.295619 3.427391 1.097338 3.215232 2.269381 3.284673 3.118565 4.453391 4.617657 4.836021 4.826410 5.632977 5.606170 6.276661 2.515409 4.166811 0.000000 2.146444 4.031985 4.858023 2.595416 5.812063 9.738381 3.413863 2.277266 3.213525 1.095501 3.294713 2.278705 4.630647 2.696248 7.113224 7.731026 7.397515 8.936681 8.352370 9.454969 3.936435 2.843636 4.153610 0.000000 3.371046 6.007881 3.515551 6.137353 3.985266 5.990453 3.299647 3.845633 2.339108 3.384692 1.090959 2.213669 3.346497 5.329862 4.776188 4.539331 3.743546 5.594850 4.287298 5.402382 4.226717 3.934708 2.729030 4.341159 0.000000 3.371627 5.654881 4.093952 4.819987 5.553968 8.483732 3.887652 3.243247 3.383196 2.333990 2.212837 1.090877 4.352283 4.497507 6.488893 6.673045 5.886807 7.933472 6.597102 7.873183 4.892435 3.072184 4.330234 2.739695 2.725754 0.000000 4.410274 4.383653 3.227620 6.061520 1.021789 4.894978 2.568601 4.075758 3.197055 4.930417 4.113478 5.064760 2.082429 4.835241 2.162270 2.996790 3.789287 3.744359 4.940389 5.364635 2.374816 4.434008 2.954404 5.935869 4.283259 5.983525 0.000000 6.653301 5.826063 3.778731 7.721279 2.109336 4.017362 4.512028 5.769876 5.364356 6.866607 5.878171 6.779652 3.310788 6.476504 1.105091 2.169159 3.464435 2.651954 4.605783 4.781515 4.472754 5.725040 5.243136 7.877496 5.774343 7.492236 2.426438 0.000000 6.286339 5.491521 2.426187 7.067345 2.075573 4.514202 4.065442 5.003476 5.017495 6.125252 5.146920 5.846225 2.566110 5.878015 1.104743 2.167129 2.817274 3.323755 4.159780 4.812818 4.412297 4.649042 5.233123 7.113021 5.020467 6.366433 2.977616 1.791982 0.000000 4.707595 0.996126 5.078924 2.384037 5.270074 10.011214 3.804755 3.288908 5.055197 4.459029 6.036170 5.738111 4.592637 1.965995 6.417254 7.731694 8.156449 8.785591 9.487489 10.299609 3.306349 3.754358 5.638324 4.564123 6.964391 6.436593 5.257865 6.608805 6.337226 0.000000 5.763424 6.629681 2.698845 7.525236 3.091161 3.941441 4.262235 5.106022 4.388135 5.574374 3.792057 4.662009 3.057572 6.458985 2.768691 2.180352 1.096087 3.425284 2.190788 3.439950 5.049328 4.732513 4.615996 6.608038 3.162044 4.968390 3.868303 3.827006 2.717122 7.602855 0.000000 7.896857 7.954860 5.541167 9.718648 3.789227 2.089889 6.148790 7.568524 6.474749 8.347385 6.830465 7.991988 5.061632 8.474136 2.786550 2.187969 3.433087 1.098396 3.860972 3.305969 6.164999 7.599130 6.038077 9.423963 6.402518 8.684697 3.799740 2.417027 3.614533 8.780562 4.349064 0.000000 7.403945 9.018150 5.213549 9.766066 5.239331 3.423290 6.416770 7.313614 6.043352 7.407809 5.228046 6.223624 5.437468 8.754272 4.745497 3.442644 2.187481 3.857084 1.094658 2.180534 7.171732 7.031124 5.995433 8.411892 4.224230 6.375737 5.751359 5.591827 4.928436 10.008029 2.546494 4.954280 0.000000 8.896497 10.377074 6.925524 11.478450 6.149705 2.090290 7.831695 9.028050 7.460357 9.221476 7.034283 8.228301 6.841936 10.362994 5.401667 3.878950 3.436769 3.306548 2.191680 1.095984 8.320978 8.912242 7.075835 10.281023 6.090300 8.577069 6.387466 5.845402 5.893122 11.344571 4.364197 4.173607 2.527796 0.000000 C14H14N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:19,17,11,12,20,18,15,16,9,10,7,8,13,14,6,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,13.3,14.3,15.2,17.1,19.1/rA:34OOO1O1NN2CCCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s9;s10s11;s3s5s7;s2s4s8;s5;s15;s16;s6s16;s17;s6s19;s7;s8;s9;s10;s11;s12;s5;s15;s15;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7849544 0.1703146 0.1531486 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= 11026 NPrTT= 57078 LenC2= 9636 LenP2D= 31334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.51D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -950.736285346970 -950.555926150914 0.180359196055 -950.925189219681 -0.369263068766 -950.945717770349 -0.020528550668 -951.054342146643 -0.108624376294 -951.061078807844 -0.006736661201 -951.061617291270 -0.000538483426 -951.061742015419 -0.000124724150 -951.061756271739 -0.000014256320 -951.061684197319 0.000072074421 -951.061683905667 0.000000291652 -951.061684634929 -0.000000729263 -951.061684866707 -0.000000231777 -951.061684916071 -0.000000049364 -951.061684921828 -0.000000005758 -951.061684921979 -0.000000000151 -951.061684921993 -0.000000000015 -951.061684921969 0.000000000025 -951.061684922 18 9.466677453539e+02 -5.237008605904e+03 1.831437186815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789228. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.09D+02 6.09D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.41D+02 3.24D+00. 102 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 6.18D-01 6.39D-02. 102 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 5.57D-04 1.48D-03. 81 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.20D-07 3.00D-05. 12 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.22D-11 2.36D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.06D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 504 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.024 8.528 156.990 19.864 -18.810 120.885 354.863 1.121 284.278 65.136 -57.262 259.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2739.100S 2018-03-17T04:00:56.000+01:00 -18.82099 -18.77657 -18.77530 -18.74983 -14.04741 -14.00883 -10.04752 -10.01680 -9.97599 -9.96854 -9.95793 -9.94663 -9.94586 -9.93888 -9.93878 -9.93739 -9.93142 -9.92783 -9.92026 -9.91974 -1.02624 -0.96797 -0.96073 -0.94535 -0.87471 -0.86199 -0.76213 -0.74999 -0.72113 -0.71560 -0.69825 -0.65545 -0.61302 -0.58287 -0.57698 -0.55795 -0.54674 -0.53234 -0.51079 -0.49900 -0.48452 -0.47800 -0.45560 -0.44557 -0.43780 -0.43037 -0.42731 -0.40968 -0.40509 -0.39492 -0.38230 -0.37188 -0.37112 -0.36792 -0.36352 -0.35671 -0.35471 -0.34967 -0.33748 -0.33455 -0.32781 -0.31282 -0.30715 -0.28422 -0.26820 -0.25258 -0.24386 -0.24134 -0.23548 -0.22426 -0.21462 -0.20892 -0.07429 -0.06173 -0.06162 -0.04996 -0.04161 0.02804 0.03572 0.04253 0.06482 0.07733 0.08518 0.08888 0.10235 0.10675 0.10772 0.12184 0.12629 0.12730 0.12809 0.13165 0.13620 0.13788 0.14080 0.15046 0.15873 0.16351 0.17694 0.18640 0.19285 0.20459 0.21125 0.21925 0.22540 0.22746 0.24451 0.24600 0.25408 0.26057 0.26421 0.27393 0.28220 0.29398 0.29764 0.30028 0.30391 0.31295 0.31874 0.32936 0.33365 0.33603 0.33907 0.34946 0.35759 0.36176 0.36498 0.36545 0.37171 0.37831 0.38535 0.39458 0.39762 0.40144 0.41911 0.42696 0.43768 0.44878 0.45484 0.45752 0.45960 0.46754 0.48206 0.49685 0.50099 0.52000 0.52144 0.53929 0.54625 0.56288 0.58631 0.59270 0.59728 0.61534 0.62010 0.62596 0.63287 0.64648 0.65592 0.66506 0.66785 0.67180 0.69578 0.73574 0.74472 0.78397 0.79101 0.80110 0.81204 0.81832 0.83529 0.84038 0.84691 0.86837 0.88411 0.90545 0.91207 0.93002 0.94992 0.95431 0.97209 0.98115 1.00418 1.00816 1.02393 1.04351 1.05676 1.06921 1.09363 1.10931 1.12188 1.13361 1.15245 1.19344 1.22045 1.23878 1.26725 1.29198 1.33696 1.36718 1.40012 1.46035 1.50126 1.52711 1.57852 1.68655 1.73442 1.76603 22.30272 22.33613 22.43131 22.47168 22.48799 22.55319 22.56905 22.58260 22.58873 22.63443 22.64409 22.66496 22.69241 22.71331 31.48721 31.50575 41.44157 41.52422 41.52663 41.57362 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.231738 -0.419142 -0.276212 -0.230707 -0.354455 -0.000293 -0.328181 -0.214223 -0.178600 -0.239687 -0.210444 -0.205545 0.262002 0.153916 -0.550526 0.472889 -0.297540 -0.493147 -0.194702 -0.327927 0.299265 0.322856 0.259502 0.292408 0.246396 0.256189 0.305600 0.226895 0.265869 0.384158 0.280496 0.244980 0.234382 0.245267 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 O O O O N N C C C C C C C C C C C C C C -0.231738 -0.034984 -0.276212 -0.230707 -0.048854 -0.000293 -0.028916 0.108633 0.080902 0.052721 0.035952 0.050643 0.262002 0.153916 -0.057762 0.472889 -0.017044 -0.248167 0.039679 -0.082660 0.00000 4.36678577e-01 -4.37388331e-01 1.62772115e-01 2.12023851e+02 8.52832174e+00 1.56990215e+02 1.98643478e+01 -1.88097953e+01 1.20885448e+02 -16.9623 -9.3751 -7.0757 -0.0006 -0.0005 -0.0005 15.6951 24.2027 28.8269 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3232 23.9826 28.7077 34.2410 51.9914 82.0194 114.0624 130.0986 154.6689 197.5515 234.1467 251.3978 304.4960 317.7268 347.3485 387.5927 404.2209 423.2196 478.5648 492.5862 527.4233 546.8929 560.9996 608.7534 614.9533 631.3109 645.9747 662.2190 697.3460 724.6377 729.0238 736.5147 779.4893 793.5441 801.3149 824.7987 834.5888 862.6229 876.6885 910.8341 920.3544 924.1310 930.8955 951.1506 965.1368 970.6067 975.8268 995.4315 999.6985 1012.9111 1017.0244 1027.8493 1068.6998 1084.2462 1097.5266 1116.9365 1147.5183 1174.0758 1190.8975 1201.5510 1208.0103 1215.1555 1229.9144 1242.1543 1251.6681 1263.2738 1291.3623 1301.1329 1304.7703 1312.4936 1338.2786 1346.6028 1356.2839 1417.7636 1447.1095 1460.8970 1486.4850 1558.6147 1584.0128 1586.8370 1607.9377 1655.9626 2992.9201 3010.5729 3056.9479 3072.6830 3106.0015 3123.6085 3130.8914 3140.3050 3151.1270 3164.8522 3185.7804 3217.6390 3508.3794 3545.6989 5.8974 5.7347 5.7449 8.9083 6.1223 6.5923 4.9642 5.3500 5.1577 4.9948 5.8344 5.5191 5.9274 2.9191 4.1783 2.8266 3.6639 4.7081 3.3486 3.4787 2.1493 1.8708 3.2049 6.0312 3.1692 4.0062 3.8496 1.9548 2.3416 2.8707 2.5532 3.7141 5.7045 3.2643 4.8839 2.9902 2.1468 3.9983 3.4107 1.8589 2.9690 1.4448 2.3064 1.4654 2.3339 4.3154 3.2845 1.9271 2.0532 3.0883 2.6911 3.0087 2.2957 2.0055 1.5129 1.6128 1.1704 1.4182 1.5377 1.4563 1.2963 1.3178 1.8969 1.3013 1.3914 1.4645 1.7109 1.8077 1.9453 5.8685 1.3223 1.5952 1.3185 2.0530 1.1874 2.0006 1.8436 5.5240 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