Gaussian 09 GINC-KIMIK2062 CBGUSER 000073316 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.12809999999985 0 1 AuxInfo=1/0/N:17,18,9,13,12,15,10,11,8,16,14,7,6,3,2,5,4,1/CRV:4.3,6.3,11.3,16.1/rA:36OOOOO1NNCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s8;s2s9;s1s10;s3s11;s6;s5s6s7;s13;s4s7s15;s15;s4;s8;s9;s9;s10;s11;s12;s12;s13;s16;s2;s7;s17;s17;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5057.inp" -scrdir="/scratch/" chk=000073316.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000073316 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 17 17 17 18 18 18 8 11 10 28 12 33 16 18 14 8 13 14 14 16 29 9 19 10 20 21 11 22 12 23 24 25 15 26 16 17 27 30 31 32 34 35 36 1.4346 1.4407 1.4259 0.9724 1.4183 0.9725 1.4217 1.421 1.2342 1.4337 1.3797 1.4016 1.387 1.4523 1.0151 1.5201 1.0966 1.5112 1.0967 1.0946 1.5224 1.0936 1.5232 1.0959 1.095 1.0924 1.3396 1.0786 1.496 1.5004 1.097 1.0946 1.0952 1.0949 1.0943 1.0948 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 12 16 8 8 13 14 14 16 1 1 1 6 6 9 8 8 8 10 10 20 2 2 2 9 9 11 1 1 1 10 10 12 3 3 3 11 11 24 6 6 15 5 5 6 13 13 16 4 4 4 7 7 15 15 15 15 30 30 31 4 4 4 34 34 35 1 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 28 33 18 13 14 14 16 29 29 6 9 19 9 19 19 10 20 21 20 21 21 9 11 22 11 22 22 10 12 23 12 23 23 11 24 25 24 25 25 15 26 26 6 7 7 16 17 17 7 15 27 15 27 27 30 31 32 31 32 32 34 35 36 35 36 36 109.2932 107.3773 107.5847 111.5227 118.8262 118.8326 122.3412 126.2535 116.0134 117.7228 109.3312 107.3378 106.8565 112.8116 110.2571 110.028 102.492 111.154 111.5124 109.7503 113.9206 107.9864 109.6937 109.892 107.1951 103.0861 112.3713 114.5538 106.2554 107.9049 108.2442 112.8969 111.3741 109.9377 108.8546 109.6351 106.9956 111.4302 112.3112 107.4963 122.5827 118.3951 119.0202 123.9441 120.4826 115.5705 120.8945 121.679 117.4227 107.7417 110.4784 109.8091 112.1587 107.1253 109.4478 110.4559 112.2184 110.2214 107.6526 108.5066 107.6553 107.6075 111.9146 111.1561 107.869 107.0738 110.9823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 28 28 28 33 33 33 18 18 18 16 16 16 13 13 13 14 14 14 8 8 14 14 8 8 13 13 16 16 29 29 14 14 14 29 29 29 1 1 1 6 6 6 19 19 19 8 8 8 20 20 20 21 21 21 2 2 2 9 9 9 22 22 22 1 1 1 10 10 10 23 23 23 6 6 26 26 13 13 13 17 17 17 13 13 13 16 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 8 8 8 11 11 11 10 10 10 12 12 12 16 16 16 18 18 18 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 9 19 10 12 23 9 11 22 11 24 25 7 15 27 34 35 36 1 9 19 1 9 19 15 26 15 26 5 7 5 7 5 6 5 6 4 15 27 4 15 27 10 20 21 10 20 21 10 20 21 2 11 22 2 11 22 2 11 22 1 12 23 1 12 23 1 12 23 3 24 25 3 24 25 3 24 25 16 17 16 17 4 7 27 4 7 27 30 31 32 30 31 32 -131.6661 -8.9865 109.014 -12.7342 108.6052 -132.4594 -177.4495 -64.7901 60.2791 -60.5528 61.5713 177.8558 57.1701 -179.9958 -59.18 163.8345 45.4967 -79.2219 32.8842 -86.4666 150.0799 -147.1045 93.5447 -29.9088 178.0369 -2.4775 -1.9748 177.5108 1.0211 -179.5875 -178.9671 0.4243 -177.0378 3.5481 4.162 -175.2521 116.4099 -5.3874 -125.4974 -64.8082 173.3945 53.2845 26.8771 -90.3071 149.1345 147.3757 30.1915 -90.3669 -89.0439 153.7719 33.2135 83.6297 -33.3853 -157.2355 -158.1883 84.7967 -39.0535 -36.9781 -153.9931 82.1567 -87.6717 154.2435 29.9936 29.2028 -88.882 146.8682 151.6012 33.5164 -90.7335 -177.5796 61.3902 -59.2854 -60.4643 178.5055 57.8299 64.5694 -56.4609 -177.1364 -0.2763 179.006 -179.7589 -0.4766 -116.6464 3.5732 122.3227 64.0417 -175.7388 -56.9893 118.9617 -1.1691 -121.1423 -61.7322 178.1371 58.1639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9370 LenP2D= 30489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.42D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00380 0.00456 0.00522 0.00701 0.00837 0.01215 0.01289 0.01345 0.01383 0.01410 0.01439 0.01555 0.01743 0.02110 0.02509 0.03207 0.03548 0.04169 0.04392 0.05051 0.05091 0.05235 0.05571 0.05679 0.05761 0.05870 0.06364 0.06929 0.06975 0.07116 0.07209 0.07279 0.07834 0.08388 0.08427 0.08849 0.09979 0.10627 0.11608 0.12110 0.13805 0.15325 0.15494 0.15907 0.15964 0.15994 0.16000 0.16001 0.16012 0.16090 0.16127 0.16159 0.16461 0.17051 0.18570 0.20090 0.20950 0.22314 0.23038 0.24279 0.24903 0.25082 0.25922 0.27321 0.28067 0.29900 0.30360 0.30418 0.31949 0.32454 0.33272 0.33841 0.34065 0.34107 0.34173 0.34205 0.34238 0.34257 0.34281 0.34290 0.34339 0.34389 0.34405 0.34544 0.34664 0.36265 0.36889 0.38077 0.38730 0.40824 0.41945 0.42249 0.43239 0.44212 0.45068 0.45276 0.48930 0.52835 0.52896 0.56275 0.87028 RFO step: Lambda=-8.84031625D-08. 1 2 3 0.00123254 0.00000100 0.00000000 0.00000108 0.00000099 0.00000099 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 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 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 2.83153 2.80028 2.78362 1.87174 2.78269 1.87107 2.82278 2.77296 2.39306 2.75776 2.67009 2.67271 2.63771 2.75886 1.92990 2.91756 2.08329 2.90125 2.08680 2.07959 2.94123 2.09188 2.91101 2.09811 2.09362 2.08510 2.57159 2.06541 2.85048 2.85062 2.10394 2.09009 2.08605 2.09482 2.08073 2.10140 2.09645 1.89312 1.90687 1.90489 1.97376 2.09859 2.06584 2.11300 2.20436 1.97846 2.08115 1.89462 1.81995 1.91204 2.01774 1.86407 1.95347 1.80075 1.93190 1.95578 1.93544 1.93713 1.90181 1.85217 1.95762 1.92870 1.80602 1.98334 1.93232 1.86704 1.88588 1.88797 1.97305 1.92624 1.92060 1.93805 1.95501 1.82996 1.91161 1.93276 1.89492 2.15362 2.00117 2.12737 2.15627 2.13468 1.99190 2.06687 2.15916 2.05610 1.97962 1.85190 1.86315 1.93171 1.88407 1.95354 1.92610 1.94732 1.94802 1.88932 1.87075 1.87945 1.84924 1.94698 1.95283 1.90647 1.89944 1.90723 -2.58259 -0.42242 1.67109 0.04569 2.17509 -2.02936 -3.11828 -1.15801 1.00731 -1.30441 0.83900 2.89070 1.18523 -2.97367 -0.88751 3.00485 0.93194 -1.21074 0.96581 -1.07098 3.02602 -2.06191 2.18448 -0.00170 3.05741 -0.13227 -0.20118 2.89233 0.01039 3.12453 -3.01635 0.09779 -2.88935 0.27931 0.03953 -3.07499 1.57487 -0.50420 -2.64766 -1.34274 2.86138 0.71791 0.63276 -1.43860 2.71770 2.71113 0.63977 -1.48712 -1.43261 2.77921 0.65232 1.46724 -0.59634 -2.69295 -2.74706 1.47255 -0.62407 -0.63052 -2.69410 1.49247 -1.63904 2.57043 0.41103 0.34977 -1.72394 2.39984 2.48084 0.40713 -1.75227 3.00811 0.83985 -1.24949 -1.21231 2.90261 0.81327 0.95019 -1.21807 2.97578 -0.05920 3.13300 3.13386 0.04288 -1.78721 0.36745 2.47000 1.30679 -2.82174 -0.71918 2.12584 0.02463 -2.07905 -0.96544 -3.06665 1.11286 -0.00005 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00006 -0.00006 -0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00002 0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00008 0.00002 0.00002 0.00001 0.00005 0.00002 0.00014 -0.00001 -0.00005 -0.00006 -0.00006 -0.00002 0.00004 0.00004 0.00001 0.00003 0.00003 0.00002 0.00005 -0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00008 0.00010 0.00001 0.00002 -0.00001 0.00002 0.00007 -0.00001 -0.00014 -0.00015 -0.00012 0.00001 0.00017 0.00016 -0.00009 -0.00001 -0.00005 0.00004 -0.00011 0.00016 -0.00003 0.00012 -0.00007 -0.00001 -0.00001 -0.00005 0.00001 -0.00002 -0.00002 -0.00004 0.00011 -0.00007 0.00004 0.00010 -0.00014 0.00013 -0.00001 -0.00003 -0.00006 0.00005 0.00002 -0.00008 -0.00002 -0.00003 0.00005 0.00009 -0.00007 -0.00001 -0.00011 0.00010 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-0.00115 -0.00091 -0.00112 -0.00105 -0.00082 -0.00102 -0.00114 -0.00091 -0.00111 0.00100 0.00100 0.00110 0.00092 0.00092 0.00103 0.00096 0.00096 0.00106 0.00019 0.00022 0.00034 0.00036 -0.00084 -0.00071 -0.00061 -0.00087 -0.00074 -0.00064 -0.00114 -0.00122 -0.00121 -0.00112 -0.00120 -0.00119 2.83140 2.80024 2.78362 1.87176 2.78263 1.87109 2.82308 2.77283 2.39301 2.75763 2.66999 2.67274 2.63773 2.75886 1.92992 2.91759 2.08332 2.90121 2.08686 2.07956 2.94143 2.09186 2.91090 2.09814 2.09363 2.08508 2.57161 2.06545 2.85035 2.85061 2.10396 2.09007 2.08606 2.09483 2.08075 2.10145 2.09648 1.89298 1.90687 1.90485 1.97380 2.09862 2.06589 2.11298 2.20452 1.97836 2.08090 1.89438 1.81984 1.91229 2.01804 1.86415 1.95319 1.80064 1.93193 1.95585 1.93527 1.93733 1.90179 1.85224 1.95762 1.92872 1.80605 1.98327 1.93229 1.86707 1.88564 1.88804 1.97312 1.92612 1.92079 1.93810 1.95490 1.83010 1.91175 1.93260 1.89484 2.15373 2.00113 2.12728 2.15633 2.13466 1.99186 2.06698 2.15907 2.05608 1.97969 1.85198 1.86292 1.93168 1.88417 1.95353 1.92616 1.94734 1.94798 1.88934 1.87067 1.87946 1.84933 1.94702 1.95296 1.90640 1.89935 1.90712 -2.58419 -0.42386 1.66939 0.04725 2.17663 -2.02770 -3.11811 -1.15777 1.00752 -1.30419 0.83937 2.89100 1.18574 -2.97309 -0.88701 3.00377 0.93086 -1.21180 0.96545 -1.07121 3.02588 -2.06283 2.18369 -0.00241 3.05748 -0.13234 -0.20052 2.89285 0.00993 3.12424 -3.01739 0.09692 -2.88887 0.27963 0.03895 -3.07574 1.57546 -0.50374 -2.64724 -1.34104 2.86294 0.71944 0.63352 -1.43758 2.71866 2.71168 0.64057 -1.48637 -1.43195 2.78013 0.65319 1.46750 -0.59613 -2.69268 -2.74691 1.47265 -0.62390 -0.63038 -2.69401 1.49262 -1.64019 2.56952 0.40991 0.34872 -1.72475 2.39882 2.47970 0.40623 -1.75338 3.00911 0.84085 -1.24838 -1.21139 2.90353 0.81430 0.95115 -1.21712 2.97684 -0.05900 3.13322 3.13420 0.04324 -1.78805 0.36673 2.46939 1.30592 -2.82248 -0.71982 2.12470 0.02341 -2.08026 -0.96656 -3.06785 1.11167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000013 0.005327 0.001232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.020339e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 17 17 17 18 18 18 8 11 10 28 12 33 16 18 14 8 13 14 14 16 29 9 19 10 20 21 11 22 12 23 24 25 15 26 16 17 27 30 31 32 34 35 36 1.4984 1.4818 1.473 0.9905 1.4725 0.9901 1.4938 1.4674 1.2664 1.4593 1.413 1.4143 1.3958 1.4599 1.0213 1.5439 1.1024 1.5353 1.1043 1.1005 1.5564 1.107 1.5404 1.1103 1.1079 1.1034 1.3608 1.093 1.5084 1.5085 1.1134 1.106 1.1039 1.1085 1.1011 1.112 1.1094 -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 = 0.0001|-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 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 8 10 12 16 8 8 13 14 14 16 1 1 1 6 6 9 8 8 8 10 10 20 2 2 2 9 9 11 1 1 1 10 10 12 3 3 3 11 11 24 6 6 15 5 5 6 13 13 16 4 4 4 7 7 15 15 15 15 30 30 31 4 4 4 34 34 35 1 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 28 33 18 13 14 14 16 29 29 6 9 19 9 19 19 10 20 21 20 21 21 9 11 22 11 22 22 10 12 23 12 23 23 11 24 25 24 25 25 15 26 26 6 7 7 16 17 17 7 15 27 15 27 27 30 31 32 31 32 32 34 35 36 35 36 36 108.4679 109.2553 109.1423 113.0882 120.2401 118.3641 121.0659 126.3003 113.3574 119.2414 108.5538 104.2756 109.5518 115.6082 106.8033 111.9253 103.1755 110.6894 112.0577 110.8928 110.9894 108.9659 106.1217 112.1631 110.5066 103.4775 113.6373 110.714 106.9738 108.0532 108.1728 113.0472 110.3654 110.0424 111.0421 112.0136 104.849 109.527 110.739 108.5708 123.3933 114.6584 121.8891 123.5451 122.3081 114.1273 118.4229 123.7108 117.8056 113.4238 106.106 106.7504 110.6787 107.9493 111.9295 110.3571 111.5731 111.6132 108.2498 107.1858 107.6848 105.9535 111.5536 111.8888 109.2328 108.8297 109.2764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 8 28 28 28 33 33 33 18 18 18 16 16 16 13 13 13 14 14 14 8 8 14 14 8 8 13 13 16 16 29 29 14 14 14 29 29 29 1 1 1 6 6 6 19 19 19 8 8 8 20 20 20 21 21 21 2 2 2 9 9 9 22 22 22 1 1 1 10 10 10 23 23 23 6 6 26 26 13 13 13 17 17 17 13 13 13 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 8 8 8 11 11 11 10 10 10 12 12 12 16 16 16 18 18 18 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 6 9 19 10 12 23 9 11 22 11 24 25 7 15 27 34 35 36 1 9 19 1 9 19 15 26 15 26 5 7 5 7 5 6 5 6 4 15 27 4 15 27 10 20 21 10 20 21 10 20 21 2 11 22 2 11 22 2 11 22 1 12 23 1 12 23 1 12 23 3 24 25 3 24 25 3 24 25 16 17 16 17 4 7 27 4 7 27 30 31 32 30 31 -147.9714 -24.2029 95.7463 2.6178 124.6235 -116.2737 -178.664 -66.349 57.7146 -74.7374 48.0711 165.6248 67.9085 -170.3788 -50.8506 172.165 53.3962 -69.3703 55.3367 -61.3626 173.378 -118.1389 125.1618 -0.0976 175.1766 -7.5784 -11.5266 165.7184 0.5954 179.0225 -172.824 5.6031 -165.5478 16.0033 2.2648 -176.1842 90.2337 -28.8883 -151.6997 -76.9331 163.9449 41.1335 36.2546 -82.4254 155.7127 155.3361 36.656 -85.2058 -82.0827 159.2372 37.3754 84.0668 -34.1677 -154.2949 -157.3947 84.3708 -35.7563 -36.1263 -154.3608 85.5121 -93.9102 147.2751 23.5502 20.0403 -98.7744 137.5007 142.1418 23.3271 -100.3978 172.3522 48.1197 -71.5902 -69.4604 166.3071 46.5972 54.4419 -69.7905 170.4996 -3.3918 179.5077 179.5571 2.4566 -102.3997 21.0531 141.5205 74.8737 -161.6736 -41.2062 121.8018 1.4113 -119.1205 -55.3154 -175.7058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.12809999999985 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8.124774 7.965559 7.350578 7.063421 4.257886 0.000000 3.764137 0.990482 3.896057 8.580391 5.921282 5.284309 7.456256 3.832537 3.280578 2.028094 2.750929 3.900964 6.094891 6.114978 7.435332 8.113335 8.480022 9.647822 3.716737 4.136167 3.445752 2.387182 2.469031 4.730563 4.432527 5.745940 9.094368 0.000000 5.360430 7.248855 8.947151 2.938760 2.481412 3.258688 1.021260 4.488840 5.597805 6.864281 6.739512 7.535709 3.734128 2.030171 3.377883 2.151976 4.645326 3.019002 4.426590 5.736544 5.688245 7.754900 7.325252 7.506537 7.341951 4.805455 2.406857 8.121642 0.000000 6.095067 8.289508 8.059537 2.825295 6.192745 4.481137 4.227586 5.677581 5.923391 7.129530 7.001283 6.810247 3.257054 4.941296 2.158611 2.832764 1.106026 3.999303 6.516641 5.141245 6.372725 7.425314 8.014204 6.785498 6.010494 3.581187 2.991480 9.093126 4.981955 0.000000 5.024218 7.478454 6.566984 4.033362 6.180816 4.083855 4.602124 5.010902 5.258785 6.178769 5.794709 5.343983 2.671845 4.934966 2.172245 3.524150 1.103891 5.384085 5.991890 4.446106 5.972724 6.410534 6.786947 5.203372 4.564498 2.477664 3.824186 8.158845 5.511624 1.790688 0.000000 5.789113 8.514790 7.952431 3.676124 6.095822 4.485787 4.103660 5.707826 6.322956 7.357797 6.857458 6.611690 3.258670 4.868036 2.176289 2.914301 1.108531 4.726824 6.507238 5.696927 6.962108 7.780658 7.746551 6.304689 6.006888 3.547264 2.678154 9.241782 4.797882 1.782321 1.786306 0.000000 4.042665 4.383347 0.990128 9.484774 7.804566 6.252694 8.507552 5.183700 4.896001 3.634544 2.785305 2.026059 6.289305 7.476003 7.525315 8.722217 7.992776 10.830790 5.728402 5.030428 5.778460 3.397958 2.608757 2.353942 2.876029 5.410925 9.479811 3.991418 9.368455 8.798578 7.268015 8.543340 0.000000 7.890908 9.167144 10.701009 2.062464 5.716865 5.517465 4.045215 6.754518 7.043662 8.572204 8.942706 9.431331 5.325596 4.999167 4.445505 3.382454 4.920241 1.101076 7.029079 6.693104 6.838602 9.093201 9.832279 9.654854 8.794016 6.235113 3.581461 10.144000 4.067898 4.314182 5.848262 5.351742 11.410599 0.000000 7.690230 9.504086 10.769899 2.142127 5.429927 5.364661 3.385584 6.761531 7.402807 8.865250 8.931900 9.388453 5.108863 4.666666 4.026084 2.706081 4.468979 1.112013 7.017942 7.112509 7.402987 9.505237 9.752439 9.408767 8.855241 6.091522 2.368032 10.445619 3.214189 4.099969 5.543446 4.545868 11.386245 1.804328 0.000000 7.080251 8.401460 10.301446 2.144237 4.275269 4.692901 2.844569 5.915430 6.504753 7.990107 8.261702 8.972104 4.885211 3.793153 4.209180 2.834773 5.131203 1.109392 5.964387 6.416731 6.294496 8.694695 9.017042 9.142555 8.523895 5.934041 3.092837 9.368492 2.557580 4.896988 6.096693 5.477132 10.896851 1.797673 1.811587 0.000000 0.7631707 0.2140018 0.1865981 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= 210 210 211 211 211 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9236 LenP2D= 29781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.59D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -914.024853823233 -913.966587253904 0.058266569330 -914.286639895819 -0.320052641915 -914.343105853980 -0.056465958161 -914.400939654303 -0.057833800323 -914.404216840703 -0.003277186400 -914.404562452093 -0.000345611390 -914.404669861757 -0.000107409664 -914.404677878180 -0.000008016423 -914.404647617428 0.000030260752 -914.404647910737 -0.000000293309 -914.404647936933 -0.000000026197 -914.404648098844 -0.000000161911 -914.404648123351 -0.000000024507 -914.404648123948 -0.000000000597 -914.404648123982 -0.000000000034 -914.404648123994 -0.000000000012 -914.404648124 17 9.117977295210e+02 -5.057295190643e+03 1.772760977836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27199491e-01 1.20345984e+00 3.15998308e-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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000168903 0.007270489 0.024209953 -0.001365788 -0.031590720 0.006219531 0.015043468 0.012901403 -0.027454335 -0.001011221 0.030369124 -0.021396991 0.016646768 -0.046928439 -0.000996660 -0.009551149 -0.007613269 0.004792258 0.015565989 0.005507072 0.012982501 0.002652538 -0.027951696 0.001282925 0.000814953 -0.002316536 -0.008291166 0.004099071 0.005348248 -0.017462497 -0.003006651 0.015772277 -0.002529088 -0.007038277 0.001011754 0.007222590 -0.004988244 0.008668195 -0.004649409 -0.015656791 0.026671586 0.001562319 -0.011786156 0.012691227 -0.001587979 0.012730504 -0.010790419 0.012333875 -0.000713522 -0.002235772 -0.001786426 -0.017117767 -0.002133251 -0.015053323 -0.006776185 -0.005941190 -0.000591552 -0.003061198 0.003446285 -0.002236838 0.002593701 -0.003296750 -0.001232575 0.000028145 0.012641416 -0.005247042 0.007350054 -0.000548800 0.005074024 -0.005522274 0.002157526 0.011067230 -0.003698409 -0.001785386 -0.005655462 0.007904303 -0.000333832 0.003350218 -0.013087134 0.005056851 0.007160688 0.016410363 -0.001362705 0.004345830 0.001573809 -0.005839229 0.001421910 -0.005513292 0.003152677 -0.004393767 0.005618681 0.001714812 0.000986798 -0.006587119 0.004305659 0.005234464 0.016424511 0.002193477 0.005767343 -0.002645867 0.002961328 -0.003866869 -0.006285064 -0.002674204 0.009993318 0.000124152 -0.010499208 -0.000575796 0.046928439 0.011080092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -914.437891198773 -914.437952010586 -0.000060811813 -914.437949447644 0.000002562942 -914.437991892847 -0.000042445203 -914.437992098374 -0.000000205527 -914.437992172652 -0.000000074278 -914.437992251050 -0.000000078398 -914.437992280661 -0.000000029611 -914.437992281231 -0.000000000569 -914.437992281282 -0.000000000051 -914.437992281271 0.000000000011 -914.437992281 11 9.102909781532e+02 -4.973446634666e+03 1.732071211908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.776419 -18.769309 -18.767349 -18.763358 -18.729785 -14.044795 -14.029015 -10.026771 -9.996521 -9.984698 -9.964134 -9.959656 -9.956667 -9.940975 -9.939557 -9.913970 -9.908357 -9.895755 -0.969338 -0.952877 -0.939846 -0.933833 -0.929253 -0.874055 -0.837642 -0.736963 -0.718203 -0.700376 -0.651338 -0.637772 -0.623969 -0.597297 -0.581051 -0.543797 -0.541675 -0.499492 -0.483441 -0.482592 -0.465886 -0.454030 -0.450504 -0.445879 -0.432575 -0.411319 -0.398292 -0.394976 -0.387365 -0.383905 -0.376559 -0.366817 -0.363302 -0.357082 -0.354915 -0.347497 -0.336312 -0.324847 -0.320784 -0.298101 -0.294944 -0.288701 -0.279396 -0.277059 -0.246623 -0.230039 -0.226261 -0.218810 -0.213158 -0.204896 -0.187030 -0.030811 0.000753 0.014770 0.034912 0.049159 0.061981 0.070321 0.075904 0.087098 0.094457 0.097318 0.101626 0.105142 0.116791 0.123139 0.126208 0.134567 0.138784 0.140131 0.147765 0.154842 0.163204 0.164388 0.171432 0.176361 0.177816 0.183336 0.193746 0.197099 0.203734 0.210901 0.216887 0.220446 0.229625 0.239189 0.244379 0.252123 0.257459 0.267486 0.278061 0.281921 0.286735 0.290192 0.308991 0.314992 0.325462 0.334913 0.342634 0.348908 0.350245 0.352710 0.361486 0.367780 0.387339 0.389764 0.396055 0.404216 0.407631 0.411671 0.439789 0.445448 0.460334 0.464005 0.471375 0.500819 0.519191 0.519497 0.527234 0.534295 0.562076 0.572431 0.597377 0.614845 0.631682 0.642516 0.666122 0.688158 0.705283 0.738418 0.766792 0.775313 0.780450 0.785958 0.807048 0.809238 0.823289 0.835433 0.843322 0.851113 0.852773 0.868990 0.883220 0.896203 0.902213 0.937007 0.951996 0.960674 0.986555 0.993924 1.007240 1.022713 1.025667 1.033423 1.053128 1.061026 1.075702 1.081311 1.087324 1.094841 1.104633 1.121580 1.145770 1.161159 1.171581 1.209125 1.223803 1.249495 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0.00017 0.00034 0.02493 -0.00366 -0.00562 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13244 0.85928 0.94827 0.92651 0.98526 1.24513 1.16377 0.21639 0.41383 0.39055 1.13237 0.85943 0.94566 0.92535 1.04002 1.04960 1.34386 0.26271 0.35985 0.53180 1.13237 0.85949 0.94760 0.90788 0.95952 1.32507 1.14694 0.22628 0.53857 0.39366 1.13248 0.85927 0.95129 0.91215 1.07918 1.24098 1.06849 0.27190 0.42206 0.31345 1.13251 0.85921 0.97075 0.85918 1.27421 1.02592 1.08400 0.43894 0.24625 0.39905 1.15912 0.83112 0.82136 0.69137 0.97174 0.97377 1.16562 0.09425 0.05801 0.40381 1.15913 0.83119 0.82091 0.71140 0.96408 1.00863 1.15253 0.15211 0.15947 0.42291 1.17448 0.81404 0.75263 0.56655 0.74861 0.94389 0.82884 -0.02193 0.13296 0.07489 1.17424 0.81415 0.72868 0.62659 0.85708 0.94105 0.88984 0.04862 0.29865 0.13122 1.17446 0.81408 0.74410 0.56591 0.88969 0.74610 0.90640 0.13117 -0.00115 0.14385 1.17450 0.81397 0.75050 0.53598 0.76622 0.90459 0.86742 0.09831 0.07074 0.08988 1.17443 0.81419 0.74673 0.61902 0.72820 0.89572 0.95662 0.08268 0.11011 0.26159 1.17435 0.81408 0.75806 0.46657 0.96775 0.82317 0.81298 0.09679 0.12313 0.25050 1.17445 0.81437 0.79184 0.11602 0.85224 0.86293 0.78926 0.13549 0.06683 0.16111 1.17429 0.81407 0.74501 0.38072 0.89051 0.88853 0.82452 -0.14270 -0.16799 0.20323 1.17450 0.81399 0.74421 0.63943 0.92152 0.82686 0.77402 0.13635 0.07025 0.09461 1.17419 0.81432 0.72304 0.73999 0.93338 0.86916 0.92792 0.25175 0.15129 0.22885 1.17436 0.81435 0.74748 0.66519 0.77668 0.89019 0.96481 0.10488 0.15608 0.22359 0.50852 0.20568 0.51259 0.24378 0.50739 0.21606 0.51487 0.23851 0.51519 0.25844 0.51278 0.25888 0.51624 0.26524 0.51442 0.22639 0.51426 0.27361 0.48911 0.17287 0.49187 0.17538 0.50605 0.24385 0.51037 0.26748 0.50817 0.27163 0.48948 0.16905 0.51329 0.24400 0.51217 0.29114 0.51265 0.27487 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 O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.281438 -0.450656 -0.437388 -0.251253 -0.290026 -0.170157 -0.382354 -0.014972 -0.510117 -0.114612 -0.072096 -0.389300 -0.287385 0.235471 0.389813 -0.195739 -0.813883 -0.517605 0.285810 0.243634 0.276551 0.246617 0.226365 0.228333 0.218521 0.259182 0.212123 0.338028 0.332744 0.250091 0.222149 0.220195 0.341466 0.242712 0.196695 0.212482 0.00000 -1.39198889e-01 1.18427486e+00 2.04250386e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3538 3.0101 0.5192 3.0750 -72.3145 -118.4883 -110.9967 -0.5965 2.6901 5.6490 28.2853 -17.8884 -10.3969 -0.5965 2.6901 5.6490 4.9716 20.7104 -9.0298 -20.2543 -52.7488 58.6775 0.9834 -0.0675 -0.9369 6.6511 -4377.2404 -1518.4934 -510.5598 -121.8826 241.9320 -137.4768 23.7100 23.8477 -6.8773 -1204.0098 -961.5322 -327.7066 90.7470 54.9091 7.3764 0 -914.4379923 7.698E-9 2.644E-5 21.0294389,-13.299618,-7.7298209,-0.4435148,2.000034,4.1998639 C01 [X(C11H18N2O5)] -0.1391989 1.1842749 0.2042504 @ -0.000047441 0.000028384 -0.000063636 -0.000013963 0.000002804 -0.000008918 -0.000033527 -0.000000525 0.000010488 -0.000097905 -0.000016504 -0.000036160 -0.000020951 0.000011100 -0.000030081 0.000050802 0.000054581 0.000029505 0.000032853 0.000052597 0.000018086 0.000011905 0.000021086 0.000036928 0.000019271 -0.000045438 -0.000013735 -0.000003670 -0.000027432 -0.000040419 -0.000009773 0.000025379 0.000044169 0.000033608 -0.000024234 -0.000019582 -0.000036672 -0.000049165 -0.000014276 0.000009436 -0.000041680 0.000036530 -0.000007828 -0.000004066 0.000015576 0.000042510 -0.000031379 0.000030374 0.000020545 -0.000012630 -0.000016974 0.000095955 0.000044039 -0.000037000 0.000008091 -0.000016686 -0.000021135 0.000004546 0.000018316 -0.000013233 -0.000011510 0.000013734 0.000004319 -0.000004487 0.000008252 0.000010860 -0.000004580 -0.000025470 -0.000004781 0.000009049 0.000010214 -0.000002164 -0.000016263 -0.000012056 0.000019381 0.000019714 0.000009476 0.000013761 -0.000013522 0.000011403 0.000000163 0.000019025 -0.000006117 -0.000000641 -0.000011407 -0.000003193 -0.000013620 0.000002471 0.000006342 0.000012465 0.000001440 0.000003211 0.000008607 -0.000009381 0.000002784 0.000006345 0.000011209 -0.000008680 0.000008350 -0.000010912 0.000005233 0.000006016 -0.000021100 -0.000000116 0.000020956 -0.000017541 -0.000003563 0.000003476 240.12809999999985 AuxInfo=1/0/N:17,18,9,13,12,15,10,11,8,16,14,7,6,3,2,5,4,1/CRV:4.3,6.3,11.3,16.1/rA:36OOOOO1NNCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s8;s2s9;s1s10;s3s11;s6;s5s6s7;s13;s4s7s15;s15;s4;s8;s9;s9;s10;s11;s12;s12;s13;s16;s2;s7;s17;s17;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000073316 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.12809999999985 0 1 AuxInfo=1/0/N:17,18,9,13,12,15,10,11,8,16,14,7,6,3,2,5,4,1/CRV:4.3,6.3,11.3,16.1/rA:36OOOOO1NNCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s8;s2s9;s1s10;s3s11;s6;s5s6s7;s13;s4s7s15;s15;s4;s8;s9;s9;s10;s11;s12;s12;s13;s16;s2;s7;s17;s17;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5830.inp" -scrdir="/scratch/" chk=000073316-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 000073316 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000122 0.000042 0.018074 0.005539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.494939e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1416.6464617702 216 504 216 69 69 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 36 36 36 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 0 240.12809999999985 AuxInfo=1/0/N:17,18,9,13,12,15,10,11,8,16,14,7,6,3,2,5,4,1/CRV:4.3,6.3,11.3,16.1/rA:36OOOOO1NNCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s8;s2s9;s1s10;s3s11;s6;s5s6s7;s13;s4s7s15;s15;s4;s8;s9;s9;s10;s11;s12;s12;s13;s16;s2;s7;s17;s17;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.257158 0.000000 3.755618 4.116456 0.000000 5.972467 7.640115 8.805828 0.000000 3.844439 5.090020 7.486970 4.391866 0.000000 2.401333 4.439093 5.751386 3.654224 2.362930 0.000000 4.560190 6.579616 8.039549 2.469113 2.332686 2.358513 0.000000 1.498384 3.015808 4.745308 4.987458 2.816734 1.459342 3.703472 0.000000 2.402015 2.404748 4.268179 5.413426 4.022228 2.541840 4.762477 1.543903 0.000000 2.442332 1.473028 3.119794 6.892077 5.049603 3.730352 6.049657 2.412728 1.535273 0.000000 1.481847 2.514377 2.483996 7.070515 5.056361 3.619673 5.915609 2.418209 2.427629 1.556434 0.000000 2.446146 3.807380 1.472535 7.483222 6.220054 4.388280 6.623986 3.529028 3.349752 2.583159 1.540440 0.000000 2.923337 5.307407 5.683863 3.291969 3.632841 1.412952 2.717470 2.490591 3.139268 4.271941 4.014171 4.283177 0.000000 3.469301 5.247915 7.053712 3.384021 1.266354 1.414335 1.395817 2.468020 3.648947 4.847571 4.775339 5.695563 2.461545 0.000000 4.226264 6.620553 6.903443 2.399319 4.168303 2.442299 2.441715 3.758603 4.387681 5.604933 5.359588 5.508810 1.360827 2.902320 0.000000 5.060667 7.231333 8.145728 1.493752 3.687075 2.861191 1.459927 4.315685 5.102048 6.450681 6.323809 6.732666 2.466008 2.548039 1.508408 0.000000 5.246819 7.722496 7.321575 3.120719 5.670983 3.844683 3.813917 5.018413 5.442917 6.542736 6.218894 6.009635 2.531000 4.406459 1.508482 2.583339 0.000000 7.160766 8.685163 10.181771 1.467384 4.873751 4.774941 3.045753 6.091761 6.593464 8.094946 8.318671 8.848253 4.640402 4.130442 3.737381 2.470550 4.389215 0.000000 2.136848 2.904289 5.420158 5.425436 2.267787 2.067657 3.842810 1.102428 2.206822 2.859130 2.967737 4.317251 3.370677 2.457247 4.509303 4.764207 5.882221 6.333625 0.000000 2.843702 3.350996 4.250929 5.022901 4.598224 2.682531 4.808528 2.192666 1.104287 2.187630 2.881217 3.304554 2.759364 3.942705 3.904356 4.821585 4.737734 6.322268 3.096968 0.000000 3.355911 2.485539 5.162689 5.456590 4.023347 3.040572 4.956487 2.206984 1.100470 2.185967 3.377091 4.387198 3.805593 3.841162 4.909209 5.379558 6.037717 6.489892 2.457570 1.794547 0.000000 3.326440 2.130175 2.725678 7.449709 6.069366 4.567894 6.891532 3.386596 2.223797 1.106973 2.206056 2.625590 4.872634 5.772407 6.154905 7.124496 6.909810 8.710362 3.932707 2.454682 2.748363 0.000000 2.110646 2.565855 2.703770 7.976576 5.447499 4.397927 6.588874 3.124533 3.301037 2.204074 1.110271 2.185852 4.946390 5.379069 6.278967 7.152570 7.185186 9.160400 3.348474 3.920164 4.099639 2.827318 0.000000 2.593818 4.653539 2.149138 7.636061 6.372639 4.575077 6.622061 3.926072 4.118626 3.521116 2.177450 1.107896 4.351913 5.805075 5.468901 6.712522 5.873536 8.988088 4.693182 4.059489 5.199052 3.711303 2.583723 0.000000 2.800974 4.168410 2.053922 6.879443 6.268912 4.180449 6.370670 3.551001 3.131707 2.745747 2.189564 1.103388 3.813889 5.574204 4.953295 6.270273 5.306342 8.295387 4.508442 2.731708 4.157957 2.602356 3.101548 1.795420 0.000000 2.623074 5.062177 4.758041 4.221264 4.458149 2.116510 3.795426 2.621782 2.971463 3.825083 3.434934 3.386129 1.092970 3.397108 2.148928 3.484024 2.794987 5.629025 3.670163 2.413366 3.845873 4.264583 4.438896 3.466094 2.811882 0.000000 5.855221 8.238422 8.942268 2.104631 4.414806 3.810957 2.091121 5.267208 6.149871 7.443206 7.177773 7.502936 3.324009 3.376257 2.183863 1.113359 2.771139 2.618002 5.682814 5.856838 6.473454 8.124775 7.965559 7.350577 7.063422 4.257886 0.000000 3.764137 0.990482 3.896057 8.580391 5.921282 5.284309 7.456257 3.832536 3.280577 2.028094 2.750928 3.900965 6.094891 6.114978 7.435332 8.113335 8.480022 9.647822 3.716737 4.136167 3.445752 2.387182 2.469031 4.730563 4.432526 5.745941 9.094369 0.000000 5.360430 7.248855 8.947151 2.938760 2.481412 3.258688 1.021260 4.488840 5.597805 6.864281 6.739512 7.535709 3.734128 2.030171 3.377884 2.151976 4.645326 3.019001 4.426590 5.736544 5.688245 7.754900 7.325252 7.506537 7.341952 4.805455 2.406858 8.121642 0.000000 6.095067 8.289507 8.059536 2.825295 6.192745 4.481137 4.227587 5.677581 5.923391 7.129530 7.001284 6.810246 3.257053 4.941296 2.158611 2.832763 1.106026 3.999303 6.516640 5.141244 6.372725 7.425314 8.014205 6.785498 6.010494 3.581187 2.991480 9.093126 4.981955 0.000000 5.024217 7.478453 6.566984 4.033362 6.180816 4.083854 4.602124 5.010901 5.258784 6.178769 5.794709 5.343982 2.671845 4.934965 2.172244 3.524150 1.103891 5.384084 5.991889 4.446105 5.972724 6.410534 6.786947 5.203372 4.564498 2.477664 3.824186 8.158844 5.511624 1.790688 0.000000 5.789113 8.514790 7.952432 3.676124 6.095823 4.485787 4.103660 5.707826 6.322956 7.357797 6.857458 6.611690 3.258670 4.868036 2.176288 2.914300 1.108532 4.726823 6.507238 5.696927 6.962108 7.780658 7.746552 6.304689 6.006889 3.547265 2.678153 9.241782 4.797882 1.782321 1.786307 0.000000 4.042665 4.383347 0.990129 9.484773 7.804567 6.252694 8.507552 5.183700 4.896001 3.634544 2.785305 2.026059 6.289306 7.476003 7.525314 8.722217 7.992775 10.830789 5.728402 5.030428 5.778459 3.397958 2.608757 2.353942 2.876029 5.410925 9.479811 3.991418 9.368455 8.798578 7.268014 8.543340 0.000000 7.890908 9.167144 10.701008 2.062464 5.716864 5.517464 4.045215 6.754517 7.043662 8.572203 8.942706 9.431330 5.325596 4.999166 4.445505 3.382454 4.920240 1.101076 7.029079 6.693103 6.838602 9.093201 9.832279 9.654853 8.794016 6.235113 3.581460 10.143999 4.067898 4.314181 5.848262 5.351741 11.410599 0.000000 7.690231 9.504086 10.769899 2.142127 5.429928 5.364661 3.385584 6.761532 7.402807 8.865250 8.931900 9.388452 5.108863 4.666666 4.026084 2.706082 4.468979 1.112013 7.017942 7.112509 7.402987 9.505238 9.752439 9.408766 8.855241 6.091522 2.368033 10.445620 3.214190 4.099969 5.543446 4.545868 11.386245 1.804328 0.000000 7.080251 8.401460 10.301445 2.144237 4.275269 4.692901 2.844569 5.915430 6.504752 7.990107 8.261701 8.972104 4.885211 3.793153 4.209181 2.834774 5.131202 1.109392 5.964386 6.416730 6.294496 8.694695 9.017042 9.142554 8.523895 5.934041 3.092837 9.368492 2.557579 4.896988 6.096693 5.477132 10.896850 1.797673 1.811588 0.000000 C11H18N2O5 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 0 240.12809999999985 AuxInfo=1/0/N:17,18,9,13,12,15,10,11,8,16,14,7,6,3,2,5,4,1/CRV:4.3,6.3,11.3,16.1/rA:36OOOOO1NNCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s8;s2s9;s1s10;s3s11;s6;s5s6s7;s13;s4s7s15;s15;s4;s8;s9;s9;s10;s11;s12;s12;s13;s16;s2;s7;s17;s17;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7631707 0.2140018 0.1865981 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= 10440 NPrTT= 53082 LenC2= 9236 LenP2D= 29781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.59D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -914.069694741594 -913.946116379166 0.123578362428 -914.312760768580 -0.366644389414 -914.333569977257 -0.020809208677 -914.428513417336 -0.094943440079 -914.437026660243 -0.008513242907 -914.437672446758 -0.000645786515 -914.437854246791 -0.000181800032 -914.437869495751 -0.000015248960 -914.437970244494 -0.000100748744 -914.437970347309 -0.000000102815 -914.437970616825 -0.000000269516 -914.437970670896 -0.000000054071 -914.437970708590 -0.000000037694 -914.437970710102 -0.000000001512 -914.437970710138 -0.000000000036 -914.437970710139 -0.000000000001 -914.437970710 17 9.102910958020e+02 -4.973446826882e+03 1.732071298599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754444. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 2.28D+02 6.85D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 6.30D+01 2.00D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 2.13D-01 3.05D-02. 108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.26D-04 8.58D-04. 70 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.84D-08 1.18D-05. 5 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.21D-12 1.02D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 3.94D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 509 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.268 8.497 148.564 4.160 3.698 106.331 293.832 28.998 265.210 4.185 17.859 179.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2366.900S Wed Jun 7 05:59:28 2017 -18.77642 -18.76930 -18.76736 -18.76335 -18.72978 -14.04480 -14.02902 -10.02677 -9.99652 -9.98470 -9.96413 -9.95966 -9.95666 -9.94097 -9.93955 -9.91397 -9.90836 -9.89575 -0.96934 -0.95288 -0.93984 -0.93383 -0.92926 -0.87405 -0.83764 -0.73696 -0.71820 -0.70038 -0.65134 -0.63777 -0.62397 -0.59730 -0.58105 -0.54380 -0.54168 -0.49949 -0.48344 -0.48259 -0.46588 -0.45403 -0.45050 -0.44588 -0.43258 -0.41132 -0.39829 -0.39498 -0.38736 -0.38391 -0.37656 -0.36682 -0.36330 -0.35708 -0.35492 -0.34750 -0.33631 -0.32485 -0.32078 -0.29810 -0.29494 -0.28870 -0.27940 -0.27706 -0.24662 -0.23004 -0.22627 -0.21881 -0.21315 -0.20489 -0.18703 -0.03081 0.00075 0.01477 0.03491 0.04916 0.06198 0.07032 0.07590 0.08710 0.09446 0.09732 0.10163 0.10514 0.11679 0.12314 0.12621 0.13457 0.13878 0.14013 0.14777 0.15485 0.16321 0.16439 0.17144 0.17637 0.17782 0.18334 0.19375 0.19710 0.20374 0.21090 0.21689 0.22045 0.22963 0.23917 0.24439 0.25212 0.25746 0.26749 0.27806 0.28192 0.28674 0.29019 0.30898 0.31498 0.32547 0.33493 0.34264 0.34890 0.35025 0.35273 0.36149 0.36778 0.38734 0.38977 0.39604 0.40421 0.40763 0.41168 0.43978 0.44545 0.46034 0.46401 0.47138 0.50082 0.51918 0.51949 0.52724 0.53431 0.56208 0.57244 0.59739 0.61484 0.63170 0.64252 0.66612 0.68816 0.70530 0.73843 0.76680 0.77532 0.78045 0.78595 0.80705 0.80924 0.82330 0.83543 0.84333 0.85111 0.85277 0.86899 0.88322 0.89621 0.90221 0.93702 0.95199 0.96068 0.98655 0.99393 1.00724 1.02271 1.02566 1.03342 1.05313 1.06103 1.07570 1.08131 1.08733 1.09484 1.10463 1.12158 1.14577 1.16116 1.17158 1.20913 1.22380 1.24950 1.27780 1.29597 1.31112 1.35239 1.39948 1.44079 1.52622 1.62792 1.68656 1.72441 1.74138 1.81695 22.36111 22.42042 22.43562 22.51053 22.51834 22.56160 22.58794 22.61767 22.63249 22.65858 22.74685 31.47805 31.50248 41.45734 41.51766 41.52862 41.55932 41.56644 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 O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.281465 -0.450653 -0.437393 -0.251299 -0.290037 -0.170071 -0.382274 -0.014791 -0.510210 -0.114593 -0.072189 -0.389250 -0.287464 0.235395 0.389878 -0.195695 -0.813897 -0.517574 0.285745 0.243651 0.276541 0.246644 0.226388 0.228323 0.218505 0.259162 0.212096 0.338035 0.332737 0.250088 0.222142 0.220186 0.341465 0.242707 0.196687 0.212478 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 O O O O O N N C C C C C C C C C C C -0.281465 -0.112618 -0.095928 -0.251299 -0.290037 -0.170071 -0.049536 0.270954 0.009983 0.132052 0.154199 0.057579 -0.028302 0.235395 0.389878 0.016401 -0.121481 0.134298 0.00000 9.29972117e-02 1.19343107e+00 -1.74246357e-01 1.99267933e+02 8.49681071e+00 1.48564280e+02 4.16019912e+00 3.69796775e+00 1.06331201e+02 -2.4423 -0.0013 -0.0012 -0.0010 9.4240 15.4476 28.0738 32.0020 47.0162 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9314 31.8889 46.9978 69.4704 88.8225 95.2135 114.3667 124.5465 161.4410 174.4429 176.5871 202.2784 211.2635 241.1186 259.6009 277.5550 278.9908 288.1852 307.0205 350.0790 397.4942 421.4156 456.1789 460.8318 469.0744 486.7312 540.4420 552.9926 585.9776 622.0436 647.2238 717.8586 724.6367 741.5812 823.4406 828.9995 836.0087 840.3403 877.7252 890.1531 913.9346 950.0315 951.8168 977.0514 985.1958 1006.1016 1027.1127 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