Gaussian 09 GINC-KIMIK2065 CBGUSER 000115440 EM64L-G09RevD.01 22-Aug-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 208.12929999999994 0 1 AuxInfo=1/0/N:16,13,15,8,9,10,11,6,7,12,14,5,4,1,3,2/E:(4,5)(6,7)(8,9)/CRV:10.3,11.3,14.1,15.1/rA:34O1OO1NNCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s5s6;s5s7;s1s4;s5;s2s3s12;s2;s15;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20177.inp" -scrdir="/scratch/" chk=000115440.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 000115440 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 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 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 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 15 15 15 16 16 16 12 14 15 14 6 7 12 10 11 13 8 10 17 9 11 18 9 19 20 21 22 23 24 25 26 14 27 28 29 16 30 31 32 33 34 1.2226 1.3518 1.4314 1.2116 1.45 1.4544 1.3712 1.4782 1.4784 1.4589 1.5351 1.5459 1.0943 1.5365 1.546 1.0931 1.5434 1.0946 1.0967 1.0968 1.0947 1.0964 1.0984 1.098 1.0964 1.4821 1.0955 1.0958 1.0955 1.5138 1.0959 1.0958 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 14 6 6 7 10 10 11 4 4 4 8 8 10 4 4 4 9 9 11 6 6 6 9 9 19 7 7 7 8 8 21 5 5 5 6 6 23 5 5 5 7 7 25 1 1 4 5 5 5 27 27 28 2 2 3 2 2 2 16 16 30 15 15 15 32 32 33 2 4 4 4 5 5 5 6 6 6 6 6 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 7 12 12 11 13 13 8 10 17 10 17 17 9 11 18 11 18 18 9 19 20 19 20 20 8 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 4 14 14 27 28 29 28 29 29 3 12 12 16 30 31 30 31 31 32 33 34 33 34 34 114.672 105.6941 124.5615 129.1661 112.9647 111.5079 111.4923 101.9995 106.629 111.9347 111.7598 113.0711 110.9572 101.8596 106.574 112.8571 111.6614 112.5801 110.8639 104.5123 113.1031 110.0791 112.5909 108.9381 107.564 104.5806 110.0498 113.0813 108.9252 112.5947 107.5557 111.6684 109.2529 110.0742 109.0817 108.9247 107.7509 111.6449 110.0821 109.2226 109.0236 109.0549 107.7244 128.1281 116.5608 115.3108 110.5682 112.0801 110.5702 108.3493 106.7461 108.3417 129.0691 107.9872 122.9437 109.0069 109.5141 109.4688 109.7315 109.7095 109.396 110.9616 110.5751 110.6038 108.8572 108.8618 106.868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 7 7 7 12 12 12 6 6 6 12 12 12 6 6 7 7 11 11 11 13 13 13 10 10 10 13 13 13 10 10 10 11 11 11 4 4 4 10 10 10 17 17 17 4 4 4 8 8 8 17 17 17 4 4 4 11 11 11 18 18 18 4 4 4 9 9 9 18 18 18 6 6 6 19 19 19 20 20 20 1 1 4 4 2 2 2 30 30 30 31 31 31 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 16 16 16 16 16 16 16 16 16 3 12 16 30 31 8 10 17 8 10 17 9 11 18 9 11 18 1 14 1 14 6 23 24 6 23 24 7 25 26 7 25 26 27 28 29 27 28 29 9 19 20 9 19 20 9 19 20 5 23 24 5 23 24 5 23 24 8 21 22 8 21 22 8 21 22 5 25 26 5 25 26 5 25 26 7 21 22 7 21 22 7 21 22 2 3 2 3 32 33 34 32 33 34 32 33 34 0.0159 -179.9664 179.9968 -59.9425 59.9902 45.3527 -71.9712 166.5163 -142.6871 99.989 -21.5235 -45.1697 71.961 -166.1207 143.3736 -99.4957 22.4226 0.0014 -179.8026 170.0003 -9.8037 -46.0334 -166.7893 75.0812 -172.5233 66.7208 -51.4087 46.0552 -75.1742 166.7422 172.5534 51.324 -66.7596 -175.3497 63.648 -57.3461 57.3587 -63.6436 175.3623 -26.516 -149.3245 90.3275 87.053 -35.7555 -156.1036 -146.8888 90.3027 -30.0453 58.5899 179.4457 -63.1902 -52.0711 68.7847 -173.8512 -179.2788 -58.423 58.941 26.101 -90.7504 148.9476 -87.2915 155.8571 35.5551 147.2447 30.3932 -89.9088 -58.5068 63.3353 -179.2916 51.9146 173.7566 -68.8702 178.3218 -59.8361 57.537 0.1901 117.8147 -122.9719 123.3313 -119.0442 0.1693 -117.4387 0.1859 119.3993 -90.0276 89.9888 89.8 -90.1835 -179.9171 -59.0195 59.1603 60.1565 -178.946 -60.7661 -60.0592 60.8384 179.0182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8778 NPrTT= 44346 LenC2= 8177 LenP2D= 27108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.21D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00392 0.00574 0.00710 0.00836 0.00912 0.01039 0.01255 0.01425 0.01501 0.02008 0.02273 0.03111 0.03244 0.03525 0.03730 0.04285 0.04430 0.04644 0.04816 0.05070 0.05146 0.05352 0.05412 0.05506 0.05691 0.05783 0.05804 0.05821 0.06250 0.06939 0.07083 0.07106 0.07114 0.07548 0.08493 0.08809 0.08900 0.09111 0.09386 0.09802 0.10082 0.10928 0.13113 0.13566 0.15128 0.15564 0.15691 0.15933 0.16004 0.16058 0.16093 0.16394 0.17268 0.17871 0.20653 0.22524 0.24525 0.25007 0.25337 0.26005 0.26057 0.26199 0.26693 0.28106 0.28466 0.30035 0.30840 0.32225 0.32925 0.33878 0.33901 0.34045 0.34072 0.34084 0.34109 0.34133 0.34165 0.34181 0.34191 0.34242 0.34245 0.34285 0.34311 0.34330 0.34424 0.34452 0.34826 0.34946 0.36334 0.37236 0.37557 0.50112 0.54271 0.89325 0.96552 RFO step: Lambda=-4.92729457D-08. 1 2 3 0.00140464 0.00000170 0.00000000 0.00000115 0.00000092 0.00000092 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 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 D95 D96 D97 2.40021 2.64067 2.83869 2.35929 2.80958 2.80874 2.58440 2.80619 2.80405 2.78234 2.94221 2.93124 2.08053 2.94499 2.93235 2.08143 2.96362 2.08273 2.08544 2.08604 2.08297 2.09097 2.11398 2.11347 2.09175 2.90730 2.08855 2.11444 2.08834 2.88083 2.08754 2.08815 2.08868 2.08580 2.08467 2.02544 1.82518 2.17465 2.27902 1.97612 1.97425 1.97345 1.77920 1.86208 1.91923 1.95275 2.00449 1.93465 1.77842 1.86481 1.94833 1.95197 1.98620 1.92604 1.82597 1.93196 1.92188 1.94528 1.93915 1.89917 1.82420 1.92302 1.93195 1.93886 1.94727 1.89813 1.91616 1.89113 1.96581 1.91754 1.89072 1.88204 1.91645 1.96908 1.88996 1.88469 1.91758 1.88570 2.17644 2.07880 2.02752 1.91428 1.97981 1.91418 1.88411 1.88526 1.88363 2.16523 1.92481 2.18999 1.86218 1.88156 1.89042 1.96778 1.96954 1.88895 1.91515 1.93847 1.93565 1.88955 1.89062 1.89312 -0.05120 3.00899 3.13742 -1.02778 1.01245 0.80386 -1.24621 2.93774 -2.42867 1.80445 -0.29479 -0.80570 1.24422 -2.93180 2.43447 -1.79879 0.30837 0.03815 -3.13518 3.06377 -0.10956 -0.89724 -2.99150 1.21120 3.11177 1.01751 -1.06298 0.89386 -1.20929 2.98763 -3.11474 1.06529 -1.02097 -3.03840 1.13671 -0.97067 0.96926 -1.13881 3.03699 -0.47032 -2.56777 1.61468 1.51338 -0.58407 -2.68481 -2.54464 1.64110 -0.45965 1.06571 -3.13937 -1.08748 -0.86607 1.21203 -3.01926 -3.12817 -1.05007 1.00182 0.47551 -1.60873 2.57428 -1.51061 2.68834 0.58816 2.57528 0.49105 -1.60913 -1.06064 1.09287 -3.13751 0.87133 3.02484 -1.20553 3.10122 -1.02846 1.02435 -0.00311 2.07041 -2.09161 2.08541 -2.12425 -0.00308 -2.07645 -0.00293 2.11824 -1.91765 1.14112 1.25381 -1.97061 3.13209 -1.06256 1.04400 1.06984 -3.12481 -1.01825 -1.07699 1.01154 3.11810 -0.00001 0.00000 -0.00004 -0.00004 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00005 0.00006 0.00005 0.00004 0.00003 0.00003 -0.00002 -0.00003 -0.00004 -0.00014 -0.00010 -0.00010 -0.00011 -0.00008 -0.00007 -0.00009 -0.00006 -0.00005 -0.00019 -0.00009 -0.00010 -0.00022 -0.00013 -0.00013 -0.00018 -0.00008 -0.00009 -0.00021 -0.00012 -0.00010 -0.00010 -0.00001 0.00001 -0.00011 -0.00003 -0.00001 -0.00015 -0.00016 -0.00020 -0.00014 -0.00016 -0.00020 -0.00015 -0.00017 -0.00021 0.00021 0.00013 0.00007 0.00018 0.00009 0.00004 0.00017 0.00009 0.00003 -0.00051 -0.00017 -0.00100 -0.00066 -0.00001 0.00000 -0.00005 -0.00009 -0.00008 -0.00013 0.00002 0.00003 -0.00001 -0.00003 0.00013 -0.00030 -0.00012 0.00012 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00011 0.00003 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00004 -0.00011 -0.00001 -0.00005 -0.00002 0.00005 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00003 0.00011 0.00017 -0.00005 0.00002 0.00006 0.00005 -0.00010 -0.00007 0.00002 -0.00005 0.00014 0.00005 -0.00010 0.00003 0.00002 -0.00005 0.00005 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00004 0.00009 -0.00006 0.00001 -0.00003 0.00003 -0.00001 -0.00006 0.00009 -0.00007 0.00002 0.00001 -0.00001 0.00003 -0.00006 0.00002 0.00001 -0.00006 -0.00013 0.00020 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00010 -0.00007 0.00017 0.00008 0.00014 0.00002 -0.00009 -0.00011 -0.00002 0.00006 0.00001 0.00001 -0.00001 -0.00002 -0.00006 0.00033 0.00026 -0.00024 -0.00023 -0.00017 -0.00008 -0.00008 -0.00015 0.00261 0.00260 0.00254 0.00014 0.00014 0.00016 -0.00276 -0.00276 -0.00275 -0.00117 -0.00040 0.00225 0.00301 -0.00004 -0.00017 -0.00015 -0.00010 -0.00023 -0.00021 0.00008 0.00016 0.00013 0.00012 0.00020 0.00017 0.00003 0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00004 0.00003 -0.00009 -0.00004 -0.00005 0.00007 0.00012 0.00011 0.00002 0.00009 0.00012 0.00001 0.00008 0.00011 -0.00005 0.00001 0.00005 -0.00010 -0.00003 -0.00002 -0.00001 0.00006 0.00006 -0.00006 0.00001 0.00002 -0.00014 -0.00019 -0.00020 -0.00013 -0.00018 -0.00019 -0.00014 -0.00019 -0.00020 0.00008 0.00002 -0.00005 0.00005 0.00000 -0.00008 0.00003 -0.00002 -0.00009 -0.00302 -0.00311 -0.00374 -0.00383 0.00005 0.00008 0.00002 -0.00012 -0.00009 -0.00015 0.00006 0.00010 0.00004 2.40018 2.64080 2.83839 2.35916 2.80971 2.80877 2.58437 2.80619 2.80404 2.78234 2.94210 2.93127 2.08053 2.94495 2.93233 2.08140 2.96362 2.08272 2.08543 2.08603 2.08297 2.09095 2.11394 2.11343 2.09171 2.90719 2.08854 2.11439 2.08832 2.88087 2.08754 2.08815 2.08865 2.08580 2.08468 2.02545 1.82515 2.17476 2.27919 1.97607 1.97427 1.97351 1.77925 1.86198 1.91916 1.95277 2.00444 1.93479 1.77846 1.86471 1.94836 1.95199 1.98615 1.92609 1.82597 1.93196 1.92190 1.94524 1.93917 1.89917 1.82423 1.92298 1.93204 1.93880 1.94728 1.89810 1.91619 1.89112 1.96575 1.91763 1.89064 1.88207 1.91646 1.96906 1.88999 1.88463 1.91761 1.88571 2.17639 2.07867 2.02772 1.91426 1.97982 1.91417 1.88412 1.88524 1.88365 2.16513 1.92474 2.19015 1.86226 1.88170 1.89045 1.96769 1.96943 1.88893 1.91521 1.93847 1.93566 1.88954 1.89061 1.89306 -0.05087 3.00924 3.13718 -1.02801 1.01228 0.80378 -1.24629 2.93759 -2.42606 1.80705 -0.29225 -0.80556 1.24437 -2.93164 2.43170 -1.80155 0.30562 0.03698 -3.13558 3.06602 -0.10655 -0.89728 -2.99167 1.21105 3.11167 1.01728 -1.06319 0.89394 -1.20913 2.98776 -3.11462 1.06549 -1.02080 -3.03837 1.13674 -0.97068 0.96929 -1.13879 3.03698 -0.47033 -2.56773 1.61471 1.51328 -0.58411 -2.68486 -2.54457 1.64122 -0.45953 1.06573 -3.13928 -1.08736 -0.86606 1.21211 -3.01915 -3.12822 -1.05005 1.00187 0.47542 -1.60875 2.57426 -1.51062 2.68840 0.58822 2.57523 0.49106 -1.60912 -1.06078 1.09267 -3.13771 0.87120 3.02466 -1.20572 3.10108 -1.02865 1.02415 -0.00304 2.07043 -2.09165 2.08546 -2.12425 -0.00316 -2.07642 -0.00295 2.11815 -1.92067 1.13801 1.25006 -1.97444 3.13213 -1.06248 1.04402 1.06972 -3.12490 -1.01840 -1.07693 1.01164 3.11814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.006784 0.001405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.846906e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 15 15 15 16 16 16 12 14 15 14 6 7 12 10 11 13 8 10 17 9 11 18 9 19 20 21 22 23 24 25 26 14 27 28 29 16 30 31 32 33 34 1.2701 1.3974 1.5022 1.2485 1.4868 1.4863 1.3676 1.485 1.4838 1.4723 1.5569 1.5511 1.101 1.5584 1.5517 1.1014 1.5683 1.1021 1.1036 1.1039 1.1023 1.1065 1.1187 1.1184 1.1069 1.5385 1.1052 1.1189 1.1051 1.5245 1.1047 1.105 1.1053 1.1038 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 6 6 7 10 10 11 4 4 4 8 8 10 4 4 4 9 9 11 6 6 6 9 9 19 7 7 7 8 8 21 5 5 5 6 6 23 5 5 5 7 7 25 1 1 4 5 5 5 27 27 28 2 2 3 2 2 2 16 16 30 15 15 15 32 32 33 2 4 4 4 5 5 5 6 6 6 6 6 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 7 12 12 11 13 13 8 10 17 10 17 17 9 11 18 11 18 18 9 19 20 19 20 20 8 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 4 14 14 27 28 29 28 29 29 3 12 12 16 30 31 30 31 31 32 33 34 33 34 34 116.0491 104.5748 124.5983 130.5781 113.2236 113.1164 113.0702 101.9407 106.6892 109.9639 111.8841 114.8488 110.8472 101.8958 106.8459 111.6311 111.8398 113.8008 110.3539 104.6202 110.6932 110.1154 111.4564 111.105 108.8145 104.5192 110.1809 110.6925 111.0886 111.5705 108.7547 109.7876 108.354 112.6328 109.867 108.33 107.8332 109.8043 112.8198 108.2866 107.9849 109.8695 108.0425 124.7011 119.1064 116.1682 109.6799 113.4347 109.6745 107.9518 108.0173 107.9241 124.0583 110.2834 125.477 106.6952 107.8056 108.3132 112.7455 112.8465 108.2289 109.7298 111.066 110.9044 108.2635 108.3248 108.4676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 7 7 7 12 12 12 6 6 6 12 12 12 6 6 7 7 11 11 11 13 13 13 10 10 10 13 13 13 10 10 10 11 11 11 4 4 4 10 10 10 17 17 17 4 4 4 8 8 8 17 17 17 4 4 4 11 11 11 18 18 18 4 4 4 9 9 9 18 18 18 6 6 6 19 19 19 20 20 20 1 1 4 4 2 2 2 30 30 30 31 31 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 15 15 15 15 15 15 15 15 14 14 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 16 16 16 16 16 16 16 16 3 12 16 30 31 8 10 17 8 10 17 9 11 18 9 11 18 1 14 1 14 6 23 24 6 23 24 7 25 26 7 25 26 27 28 29 27 28 29 9 19 20 9 19 20 9 19 20 5 23 24 5 23 24 5 23 24 8 21 22 8 21 22 8 21 22 5 25 26 5 25 26 5 25 26 7 21 22 7 21 22 7 21 22 2 3 2 3 32 33 34 32 33 34 32 33 -2.9334 172.4021 179.761 -58.8873 58.0091 46.0575 -71.4025 168.32 -139.1526 103.3874 -16.89 -46.1634 71.2888 -167.9795 139.4846 -103.0632 17.6685 2.1857 -179.6325 175.541 -6.2772 -51.4081 -171.4003 69.3966 178.2911 58.2988 -60.9042 51.2144 -69.2874 171.1786 -178.4616 61.0367 -58.4974 -174.0877 65.1289 -55.6152 55.5342 -65.2492 174.0068 -26.9474 -147.1222 92.5142 86.7102 -33.4646 -153.8282 -145.7974 94.0278 -26.3358 61.0607 -179.8725 -62.3081 -49.6223 69.4445 -172.9911 -179.2311 -60.1644 57.4 27.2449 -92.1732 147.4954 -86.5514 154.0305 33.6992 147.5529 28.1348 -92.1965 -60.7704 62.6166 -179.7661 49.9238 173.3108 -69.0719 177.6867 -58.9263 58.691 -0.1784 118.6259 -119.8402 119.4853 -121.7104 -0.1765 -118.9721 -0.1678 121.3661 -109.873 65.3815 71.8378 -112.9077 179.4553 -60.8803 59.8166 61.2971 -179.0384 -58.3415 -61.7072 57.9572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13245 0.85922 0.97162 0.85187 1.30158 1.04639 1.05646 0.42283 0.34896 0.22903 1.13234 0.85927 0.95167 0.87827 1.12719 1.09854 1.22867 0.28855 0.23541 0.41675 1.13248 0.85917 0.97665 0.84293 1.19829 1.15514 1.04635 0.36109 0.31480 0.30205 1.15917 0.83103 0.82446 0.66273 0.97061 1.12445 1.01158 0.06105 0.35794 0.11413 1.15933 0.83097 0.82937 0.72328 1.09094 0.92230 1.01787 0.25438 0.05868 0.16851 1.17430 0.81403 0.73420 0.58334 0.77459 0.91568 0.92742 0.01169 0.11301 0.09492 1.17432 0.81399 0.73509 0.58561 0.93735 0.86127 0.81358 0.12876 0.02157 0.06036 1.17425 0.81419 0.72615 0.62453 0.91696 0.92465 0.83748 0.16198 0.22155 0.05538 1.17426 0.81419 0.72630 0.62292 0.86999 0.90999 0.89891 0.09569 0.18972 0.15959 1.17431 0.81414 0.73291 0.62227 0.95051 0.84214 0.85421 0.25509 0.05208 0.12385 1.17431 0.81413 0.73248 0.62144 0.84681 0.89516 0.90525 0.13073 0.11009 0.17987 1.17434 0.81401 0.79216 0.19918 0.89715 0.79737 0.87285 0.14252 0.14659 0.06203 1.17424 0.81429 0.73700 0.67600 0.94661 0.82369 0.93433 0.21548 0.10289 0.20318 1.17446 0.81376 0.81039 0.22132 0.90036 0.81137 0.80428 0.13388 0.08405 0.14649 1.17431 0.81426 0.74894 0.57527 0.78518 0.92427 0.91666 0.07735 0.06698 0.14124 1.17418 0.81434 0.72678 0.67378 0.93220 0.87162 0.93502 0.21073 0.12375 0.21987 0.51614 0.20065 0.52144 0.22243 0.51620 0.25549 0.51918 0.24234 0.51911 0.24089 0.51613 0.25512 0.51965 0.24788 0.51896 0.26131 0.51846 0.26686 0.51981 0.25222 0.51668 0.25671 0.51768 0.28395 0.51637 0.25448 0.51685 0.24657 0.51848 0.26217 0.51160 0.27068 0.51289 0.26407 0.51198 0.25119 -1.5342 4.1756 -2.3064 5.0108 -87.7863 -97.7172 -99.4061 11.0628 -4.4250 2.0655 7.1836 -2.7474 -4.4362 11.0628 -4.4250 2.0655 44.6249 -7.2588 -12.6617 -16.7240 17.0789 11.5484 -9.4448 4.7508 -2.8230 -5.9909 -2824.7119 -1299.9157 -644.2641 69.1105 -21.0396 -13.8717 -12.9344 1.7126 6.1888 -709.3980 -600.3922 -336.1980 -18.3755 3.9024 6.7684 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 0 208.12929999999994 AuxInfo=1/0/N:16,13,15,8,9,10,11,6,7,12,14,5,4,1,3,2/E:(4,5)(6,7)(8,9)/CRV:10.3,11.3,14.1,15.1/rA:34O1OO1NNCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s5s6;s5s7;s1s4;s5;s2s3s12;s2;s15;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.303323 0.000000 3.102382 2.337832 0.000000 2.336958 3.019540 3.424442 0.000000 4.751139 4.684878 6.007778 2.865193 0.000000 2.940710 4.403365 4.805218 1.486768 2.484102 0.000000 3.750158 3.193880 3.906616 1.486321 2.483921 2.351979 0.000000 4.182500 5.292949 5.416364 2.364834 2.891899 1.556950 2.472577 0.000000 4.593640 4.678965 4.909737 2.364900 2.894881 2.473102 1.558419 1.568280 0.000000 3.791791 4.711042 5.748848 2.437442 1.484971 1.551147 2.869219 2.574971 3.244944 0.000000 4.485434 3.541946 4.983653 2.440038 1.483838 2.870861 1.551730 3.242158 2.576000 2.478840 0.000000 1.270137 2.410422 2.480956 1.367605 4.012995 2.527831 2.593062 3.586996 3.617671 3.403964 3.459199 0.000000 5.879544 5.554182 7.198484 4.229579 1.472349 3.822764 3.822357 4.273391 4.276414 2.467733 2.466129 5.231828 0.000000 2.425122 1.397381 1.248480 2.468409 4.886875 3.890739 3.026514 4.700300 4.254753 4.637881 3.904284 1.538478 6.016919 0.000000 4.599363 1.502168 2.774869 4.457496 5.987126 5.878292 4.416993 6.658356 5.857106 6.164733 4.710844 3.804572 6.732832 2.460241 0.000000 5.609441 2.428221 4.261239 5.265720 6.111317 6.559710 5.030951 7.383979 6.536149 6.497183 4.856232 4.818333 6.538217 3.727784 1.524467 0.000000 2.572748 4.864517 4.983703 2.130814 3.444908 1.100968 3.325413 2.253194 3.412186 2.198566 3.901444 2.659749 4.651530 4.173518 6.345283 7.127648 0.000000 4.062482 2.729694 3.330890 2.151580 3.440672 3.337324 1.101446 3.412339 2.242159 3.906383 2.193169 2.799966 4.644902 2.635565 3.692349 4.402513 4.203105 0.000000 5.070690 6.159895 6.480709 3.283065 2.843230 2.202617 3.229744 1.102136 2.222324 2.651828 3.591231 4.545493 3.998841 5.698451 7.536111 8.123365 2.830085 4.230853 0.000000 4.288594 5.802361 5.479072 2.890995 3.981427 2.196308 3.223830 1.103566 2.218949 3.485150 4.243629 3.861978 5.360695 4.971469 7.131588 8.025729 2.443793 3.988595 1.793620 0.000000 4.878895 4.941418 4.702071 2.888932 3.984669 3.221733 2.198683 2.218982 1.103887 4.244569 3.487745 3.902201 5.364559 4.321919 5.976671 6.826539 3.981809 2.435114 2.972202 2.362843 0.000000 5.585009 5.355866 5.837598 3.284800 2.851565 3.233823 2.204000 2.223857 1.102260 3.600146 2.653881 4.583471 4.007437 5.141752 6.451113 6.937824 4.239059 2.807513 2.376677 2.971609 1.793312 0.000000 4.564973 5.806812 6.757674 3.408394 2.112880 2.190192 3.832090 2.898623 3.874484 1.106495 3.412248 4.359558 2.693885 5.681979 7.265027 7.567408 2.540445 4.909157 2.589661 3.711937 4.871990 4.091825 0.000000 3.421448 4.359579 5.600190 2.679329 2.176027 2.179197 3.364038 3.525212 4.101629 1.118670 2.861374 3.230705 2.785240 4.424895 5.794813 6.046941 2.504977 4.251746 3.735546 4.333565 5.039156 4.543284 1.798305 0.000000 4.262925 2.845422 4.696575 2.679886 2.177116 3.366443 2.174944 4.098902 3.523539 2.862793 1.118399 3.293820 2.787104 3.532993 3.963159 3.939372 4.242234 2.502623 4.535897 5.038249 4.331982 3.735344 3.874187 2.799862 0.000000 5.529445 4.167773 5.633747 3.410634 2.111334 3.831724 2.191044 3.868005 2.896379 3.412027 1.106907 4.432536 2.692704 4.654200 5.097686 5.069714 4.904743 2.524634 4.077700 4.867245 3.713124 2.585997 4.202732 3.873190 1.800807 0.000000 6.694685 5.933611 7.635455 4.847216 2.117858 4.598853 4.116101 4.790340 4.491349 3.415936 2.687784 5.902977 1.105215 6.500021 6.963043 6.644395 5.530319 4.793174 4.479744 5.891253 5.525575 3.986550 3.671556 3.813098 3.089050 2.439405 0.000000 5.794381 5.297914 7.164210 4.477060 2.174894 4.248723 4.247819 5.006197 5.008840 2.826931 2.826321 5.237403 1.118916 5.934582 6.406818 6.054843 4.963388 4.961001 4.875844 6.065900 6.068967 4.883578 3.166939 2.684407 2.687712 3.168534 1.798827 0.000000 6.378787 6.494627 8.015034 4.846846 2.117702 4.116022 4.598578 4.488513 4.793845 2.689827 3.414225 5.880624 1.105099 6.839880 7.739877 7.589546 4.805697 5.524314 3.979059 5.520737 5.895331 4.489781 2.441449 3.088322 3.815057 3.669219 1.788378 1.798418 0.000000 4.610929 2.119360 2.735875 4.993444 6.786608 6.394664 5.213602 7.279348 6.621749 6.769476 5.606252 4.074887 7.558116 2.708867 1.104680 2.201490 6.696209 4.544690 8.207982 7.649679 6.686416 7.316994 7.847865 6.297277 4.835001 6.099077 7.884721 7.171149 8.518949 0.000000 5.089465 2.126182 2.695713 4.677239 6.295042 6.148669 4.416006 6.691369 5.706802 6.589118 4.915650 4.162900 7.141462 2.710647 1.105001 2.202979 6.684261 3.493622 7.600834 7.096159 5.651193 6.268113 7.693866 6.388466 4.364457 5.153669 7.264931 6.961648 8.165973 1.790261 0.000000 6.569406 3.401675 4.908346 6.303309 7.168743 7.632141 6.017830 8.406792 7.482925 7.597706 5.878098 5.807377 7.553029 4.590546 2.164091 1.105282 8.193101 5.294072 9.161741 9.018291 7.692786 7.856312 8.668304 7.149456 4.993564 5.989771 7.584445 7.055835 8.617209 2.550781 2.555047 0.000000 5.891254 2.687787 4.672030 5.102450 5.528244 6.323936 4.589134 7.008529 6.042510 6.144146 4.222812 4.947510 5.868282 4.010143 2.179887 1.103756 7.033914 3.978378 7.657749 7.742090 6.397021 6.290037 7.194836 5.821419 3.375192 4.244420 5.829903 5.460632 6.954609 3.116362 2.551178 1.790130 0.000000 5.475497 2.676202 4.690328 5.386418 6.075522 6.555697 5.354717 7.564776 6.906930 6.329679 5.003819 4.866230 6.362936 4.002697 2.177403 1.103162 7.037321 4.921688 8.253616 8.245190 7.321762 7.330052 7.351789 5.713524 3.958793 5.348080 6.581237 5.719671 7.359773 2.549077 3.115479 1.790341 1.790713 0.000000 0.7544378 0.3749861 0.3083947 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= 195 195 195 195 195 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 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= 8778 NPrTT= 44346 LenC2= 8139 LenP2D= 26883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.26D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -763.770544805454 -763.879317952055 -0.108773146601 -763.978574501361 -0.099256549306 -763.301454146944 0.677120354417 -764.077642127376 -0.776187980431 -764.114204666392 -0.036562539016 -764.134496998615 -0.020292332224 -764.140364051122 -0.005867052507 -764.140959121345 -0.000595070223 -764.140972772086 -0.000013650741 -764.141211888699 -0.000239116614 -764.141212187888 -0.000000299188 -764.141212250547 -0.000000062660 -764.141212353187 -0.000000102640 -764.141212401150 -0.000000047963 -764.141212401609 -0.000000000459 -764.141212401683 -0.000000000074 -764.141212401665 0.000000000019 -764.141212402 18 7.617130519342e+02 -4.220507029660e+03 1.476544468128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.03611813e-01 1.64279046e+00 -9.07407319e-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 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 -0.005426903 -0.030133847 0.065519732 -0.003260989 0.016058517 0.009677388 0.038612501 -0.033423482 -0.038780192 0.018983825 -0.014157524 0.012913247 -0.005042491 -0.009582518 -0.009200674 -0.015158271 0.004914674 0.008477741 -0.003163654 0.011571868 -0.005908428 -0.007746767 -0.008224358 -0.003372661 -0.003102731 -0.004679441 -0.011312577 -0.003367452 -0.003040730 -0.000646335 -0.002768815 -0.000881794 -0.003638530 -0.015992705 0.023454702 -0.043179090 -0.008247094 0.000344396 -0.005202779 -0.038828609 0.011486337 0.016452964 0.029681534 0.016867180 -0.010635143 -0.005840469 0.003298217 0.005809200 0.002135182 -0.000960555 0.004780133 0.005496187 0.001139971 -0.002037892 -0.003783819 0.003707349 0.002084057 -0.000860571 -0.005335518 0.002239990 0.003303892 -0.001964616 -0.004448506 -0.001741238 0.005346403 -0.001019526 -0.006430918 0.001337386 0.002173342 0.008068920 0.000172365 0.010950559 0.013174946 0.003633268 0.004385888 -0.002468123 0.004769008 -0.004926316 0.000772032 0.003529372 -0.005529519 0.009750220 0.006390342 0.009424289 -0.004986209 -0.001324517 0.003841475 0.003820419 -0.006347424 -0.001472573 0.000358429 -0.004611594 -0.006976727 0.005319635 0.001418021 -0.003237489 -0.003864211 0.004782871 -0.003000105 0.002604318 0.000445671 0.005795058 0.065519732 0.013564595 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -764.161534524364 -764.161618006387 -0.000083482022 -764.161617552448 0.000000453938 -764.161858998288 -0.000241445840 -764.161854743101 0.000004255188 -764.161860098903 -0.000005355802 -764.161860086344 0.000000012559 -764.161860106533 -0.000000020190 -764.161860106755 -0.000000000222 -764.161860107249 -0.000000000494 -764.161860107255 -0.000000000006 -764.161860107230 0.000000000025 -764.161860107 12 7.605360211673e+02 -4.178448940701e+03 1.456410133333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814643 -18.770478 -18.737218 -14.037109 -13.998850 -10.034891 -10.007822 -9.964069 -9.953328 -9.944761 -9.929437 -9.928155 -9.918795 -9.903426 -9.903397 -9.901347 -1.015218 -0.949157 -0.937708 -0.887782 -0.836535 -0.730109 -0.715639 -0.709663 -0.654731 -0.627989 -0.606897 -0.587761 -0.558127 -0.542024 -0.525939 -0.489569 -0.478670 -0.448140 -0.441710 -0.424840 -0.423746 -0.410213 -0.399583 -0.394756 -0.383183 -0.379440 -0.378156 -0.365680 -0.361686 -0.357358 -0.345343 -0.344176 -0.338012 -0.326012 -0.319301 -0.314689 -0.308388 -0.308240 -0.303180 -0.285245 -0.264949 -0.245178 -0.210834 -0.202212 -0.171230 -0.065225 -0.022241 0.048817 0.064252 0.072013 0.078860 0.083403 0.089855 0.095168 0.099002 0.108686 0.119488 0.120392 0.125780 0.128523 0.135181 0.139645 0.152680 0.156361 0.159526 0.164858 0.169842 0.172818 0.178250 0.180835 0.182637 0.189548 0.197964 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29.117713 22.044801 22.049591 15.955746 15.956544 15.959858 15.958200 15.958018 15.957593 15.957769 15.957559 15.957581 15.956564 15.957585 2.476233 2.433881 2.805344 1.902241 1.897218 1.609304 1.499339 1.542714 1.465569 1.659552 1.509558 1.630474 1.504808 1.424989 1.562753 1.653259 1.256581 1.076666 1.145933 1.163859 1.388507 2.117265 1.462657 1.342347 1.475417 1.135844 1.200288 1.575409 1.215174 1.710209 1.477137 1.320202 1.370230 1.306555 1.579496 1.542576 1.440237 1.817118 1.445332 1.260054 2.250670 2.434912 2.078799 2.449023 1.674490 2.372215 2.322113 2.081548 1.389303 1.293670 1.211882 1.403426 1.325075 1.225747 1.232770 1.336315 1.497218 1.260785 1.216598 1.559457 1.410430 1.597346 1.213638 1.361852 1.387712 1.441052 1.241376 1.582971 1.293108 1.189585 1.222503 1.608348 1.434605 1.303119 1.525973 1.546562 1.695656 1.511566 1.736316 1.836013 1.924184 1.444805 1.339921 1.404496 1.436748 1.574788 1.630105 1.375885 1.608256 1.528947 1.957539 2.146565 1.639952 1.783600 1.383702 2.336247 1.951309 1.805840 2.198443 2.064622 2.092354 2.653554 2.567757 2.596966 2.252553 2.358990 2.262464 1.999035 2.639510 3.344951 2.005796 1.978666 1.849183 2.125847 2.329127 2.233853 2.417450 2.314416 2.506037 2.546419 2.381807 2.464378 2.538631 2.633518 2.465707 2.695696 2.740128 2.946434 2.648166 2.740581 2.993585 2.817052 2.892240 2.893116 2.898306 2.756839 2.849514 2.985101 2.790380 2.657584 2.764019 2.534228 2.870810 2.637496 2.652031 2.608539 2.832861 2.863322 2.770256 2.738852 2.815401 2.760204 2.735654 2.860660 2.792367 2.908911 3.424675 2.873824 3.671053 4.165828 3.190837 4.979961 5.174975 5.274566 57.414168 57.407795 57.405648 57.384549 57.405065 57.406819 57.403274 57.382507 57.377010 57.399871 57.377531 80.073208 80.073150 105.850321 105.842879 105.842952 7.605360211673D+02 PT3726.700S 2017-08-22T04:41:35.000+02:00 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 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 -0.220420 -0.216661 -0.188960 -0.117142 -0.055647 -0.143184 -0.131894 -0.457130 -0.461549 -0.421513 -0.410277 0.101802 -0.627705 0.099638 -0.224480 -0.682253 0.283207 0.256123 0.228313 0.238488 0.240007 0.228753 0.232473 0.219728 0.214676 0.227961 0.226609 0.198372 0.229147 0.236581 0.219350 0.217723 0.223037 0.236825 0.00000 -10.03489 -10.00782 -9.96407 -9.95333 -9.94476 -9.92944 -9.92815 -9.91880 -9.90343 -9.90340 -9.90135 -1.01522 -0.94916 -0.93771 -0.88778 -0.83653 -0.73011 -0.71564 -0.70966 -0.65473 -0.62799 -0.60690 -0.58776 -0.55813 -0.54202 -0.52594 -0.48957 -0.47867 -0.44814 -0.44171 -0.42484 -0.42375 -0.41021 -0.39958 -0.39476 -0.38318 -0.37944 -0.37816 -0.36568 -0.36169 -0.35736 -0.34534 -0.34418 -0.33801 -0.32601 -0.31930 -0.31469 -0.30839 -0.30824 -0.30318 -0.28524 -0.26495 -0.24518 -0.21083 -0.20221 -0.17123 -0.06522 -0.02224 0.04882 0.06425 0.07201 0.07886 0.08340 0.08985 0.09517 0.09900 0.10869 0.11949 0.12039 0.12578 0.12852 0.13518 0.13965 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81464 -18.77048 -18.73722 -14.03711 -13.99885 -10.03489 -10.00782 -9.96407 -9.95333 -9.94476 -9.92944 -9.92815 -9.91880 -9.90343 -9.90340 -9.90135 -1.01522 -0.94916 -0.93771 -0.88778 -0.83653 -0.73011 -0.71564 -0.70966 -0.65473 -0.62799 -0.60690 -0.58776 -0.55813 -0.54202 -0.52594 -0.48957 -0.47867 -0.44814 -0.44171 -0.42484 -0.42375 -0.41021 -0.39958 -0.39476 -0.38318 -0.37944 -0.37816 -0.36568 -0.36169 -0.35736 -0.34534 -0.34418 -0.33801 -0.32601 -0.31930 -0.31469 -0.30839 -0.30824 -0.30318 -0.28524 -0.26495 -0.24518 -0.21083 -0.20221 -0.17123 -0.06522 -0.02224 0.04882 0.06425 0.07201 0.07886 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0.07174 -0.33156 0.14086 0.05617 0.25090 0.11392 -0.05309 0.03860 0.00880 0.37765 0.07626 -0.10314 -0.00278 0.04648 0.01629 0.05392 0.03534 -0.04525 0.06096 -0.02765 0.01047 -0.08978 -0.00396 0.00427 0.00282 0.00559 -0.13511 0.00291 0.00193 0.00434 0.00751 0.00264 -0.00309 0.00228 -0.00453 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13255 0.85916 0.97512 0.87240 1.29887 1.03956 1.02793 0.44009 0.34619 0.26035 1.13245 0.85923 0.95345 0.90314 1.09299 1.07811 1.23244 0.31546 0.24836 0.45289 1.13256 0.85911 0.98055 0.85934 1.15642 1.18205 1.02900 0.32802 0.33448 0.34302 1.15924 0.83100 0.82660 0.67632 0.96297 1.09812 1.01309 0.06754 0.33175 0.15703 1.15936 0.83098 0.82919 0.72503 1.05572 0.93059 1.03527 0.22112 0.08342 0.19879 1.17438 0.81400 0.73529 0.59477 0.75153 0.91606 0.91727 0.01741 0.11716 0.09358 1.17439 0.81399 0.73578 0.59430 0.93304 0.84527 0.80264 0.12611 0.02267 0.06597 1.17431 0.81421 0.72551 0.63808 0.90682 0.92111 0.82658 0.15148 0.21408 0.06374 1.17431 0.81420 0.72564 0.63649 0.85895 0.90497 0.88952 0.09158 0.17599 0.16609 1.17435 0.81417 0.73247 0.62891 0.94446 0.83163 0.85135 0.25369 0.05012 0.12767 1.17434 0.81416 0.73197 0.63051 0.83947 0.88994 0.89915 0.12748 0.10941 0.18753 1.17446 0.81415 0.78803 0.25395 0.87580 0.79609 0.84316 0.12391 0.14075 0.07327 1.17429 0.81433 0.73505 0.68520 0.92742 0.82048 0.93084 0.20479 0.10824 0.20716 1.17464 0.81384 0.80746 0.29691 0.88908 0.79107 0.75819 0.10741 0.06343 0.16933 1.17445 0.81424 0.75140 0.60135 0.72129 0.90807 0.94299 0.07159 0.06038 0.17408 1.17421 0.81437 0.72618 0.68359 0.92810 0.85766 0.93567 0.21238 0.11216 0.22733 0.51215 0.20522 0.51751 0.23463 0.51292 0.26830 0.51556 0.24999 0.51571 0.25083 0.51289 0.26794 0.51499 0.25813 0.51019 0.27245 0.50898 0.26880 0.51523 0.26399 0.51288 0.26620 0.50895 0.29555 0.51270 0.26434 0.51223 0.24960 0.51296 0.25850 0.50680 0.27780 0.50892 0.26736 0.50831 0.25582 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 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 -0.252218 -0.268513 -0.204562 -0.123655 -0.069476 -0.131449 -0.114164 -0.435910 -0.437739 -0.408825 -0.403968 0.116438 -0.607797 0.128633 -0.219834 -0.671657 0.282631 0.247867 0.218780 0.234454 0.233456 0.219169 0.226888 0.217362 0.222226 0.220776 0.220919 0.195506 0.222958 0.238173 0.228539 0.215401 0.223720 0.235869 0.00000 -7.26424038e-01 1.97987999e+00 -9.87628497e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8464 5.0324 -2.5103 5.9191 -87.0066 -100.8154 -98.3812 12.2483 -4.8252 3.8491 8.3944 -5.4143 -2.9802 12.2483 -4.8252 3.8491 34.4929 10.9462 -14.4232 -23.2894 30.0940 9.7740 -6.5573 8.4695 -9.9790 -3.0053 -2917.5607 -1395.8042 -635.0941 134.2043 3.5486 51.4393 31.1384 29.6223 43.6472 -754.2459 -610.6489 -350.7024 -8.5498 12.0796 16.7600 0 -764.1618601 3.725E-9 1.999E-5 6.2410626,-4.0253844,-2.2156782,9.106294,-3.5874517,2.8616836 C01 [X(C11H18N2O3)] -0.726424 1.97988 -0.9876285 @ -0.000001673 0.000006139 -0.000009335 0.000029389 0.000006797 -0.000007306 -0.000023761 0.000026331 0.000007089 0.000025699 0.000085861 0.000090845 0.000013088 0.000019766 0.000003256 -0.000039132 -0.000018526 -0.000022113 0.000008187 -0.000032081 -0.000034856 0.000004898 -0.000002458 0.000013783 0.000008530 0.000015905 -0.000003123 -0.000011168 0.000006545 -0.000007502 -0.000011517 -0.000001855 0.000000439 -0.000009383 -0.000031375 -0.000061607 0.000004821 0.000011219 0.000004349 0.000003409 -0.000059487 0.000014612 -0.000049231 -0.000034479 0.000030039 0.000022526 -0.000008329 -0.000003795 -0.000005622 0.000001085 -0.000003590 0.000000880 -0.000003334 0.000000493 0.000000937 0.000009700 -0.000006283 -0.000007269 0.000008779 -0.000003231 -0.000002266 0.000005925 0.000002107 -0.000000326 0.000002671 -0.000005419 0.000001974 0.000013314 -0.000004520 -0.000004772 0.000001441 -0.000013163 0.000001513 -0.000003305 0.000001226 0.000011918 -0.000001149 0.000005468 0.000007336 0.000005509 -0.000000664 -0.000001200 0.000000727 -0.000009209 0.000007504 0.000009652 -0.000007614 0.000000669 -0.000006960 0.000003482 0.000004055 -0.000006881 0.000003536 0.000000762 -0.000011007 0.000010162 0.000007182 -0.000007858 0.000007630 0.000002042 -0.000008285 0.000004814 208.12929999999994 AuxInfo=1/0/N:16,13,15,8,9,10,11,6,7,12,14,5,4,1,3,2/E:(4,5)(6,7)(8,9)/CRV:10.3,11.3,14.1,15.1/rA:34O1OO1NNCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s5s6;s5s7;s1s4;s5;s2s3s12;s2;s15;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000115440 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:16,13,15,8,9,10,11,6,7,12,14,5,4,1,3,2/E:(4,5)(6,7)(8,9)/CRV:10.3,11.3,14.1,15.1/rA:34O1OO1NNCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s5s6;s5s7;s1s4;s5;s2s3s12;s2;s15;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21004.inp" -scrdir="/scratch/" chk=000115440-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 000115440 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 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 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 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 (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| 0.000203 0.000061 0.115261 0.029583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.348063e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1197.3409069305 196 456 196 61 61 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 0 208.12929999999994 AuxInfo=1/0/N:16,13,15,8,9,10,11,6,7,12,14,5,4,1,3,2/E:(4,5)(6,7)(8,9)/CRV:10.3,11.3,14.1,15.1/rA:34O1OO1NNCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s5s6;s5s7;s1s4;s5;s2s3s12;s2;s15;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.303323 0.000000 3.102382 2.337831 0.000000 2.336959 3.019540 3.424442 0.000000 4.751140 4.684879 6.007778 2.865193 0.000000 2.940711 4.403365 4.805218 1.486769 2.484102 0.000000 3.750158 3.193880 3.906616 1.486321 2.483921 2.351979 0.000000 4.182501 5.292949 5.416364 2.364834 2.891899 1.556950 2.472577 0.000000 4.593641 4.678965 4.909736 2.364900 2.894881 2.473102 1.558419 1.568281 0.000000 3.791792 4.711042 5.748847 2.437442 1.484971 1.551147 2.869219 2.574972 3.244944 0.000000 4.485434 3.541946 4.983652 2.440038 1.483839 2.870861 1.551730 3.242159 2.576000 2.478840 0.000000 1.270137 2.410421 2.480955 1.367605 4.012996 2.527831 2.593062 3.586996 3.617670 3.403964 3.459199 0.000000 5.879545 5.554183 7.198484 4.229579 1.472349 3.822764 3.822357 4.273391 4.276414 2.467733 2.466130 5.231828 0.000000 2.425122 1.397381 1.248480 2.468409 4.886875 3.890740 3.026515 4.700301 4.254753 4.637882 3.904284 1.538478 6.016920 0.000000 4.599363 1.502168 2.774868 4.457496 5.987126 5.878292 4.416993 6.658356 5.857106 6.164733 4.710843 3.804572 6.732832 2.460241 0.000000 5.609441 2.428221 4.261238 5.265719 6.111318 6.559710 5.030951 7.383979 6.536148 6.497183 4.856231 4.818333 6.538217 3.727784 1.524467 0.000000 2.572748 4.864516 4.983703 2.130814 3.444908 1.100968 3.325412 2.253194 3.412186 2.198566 3.901444 2.659748 4.651530 4.173518 6.345283 7.127647 0.000000 4.062482 2.729694 3.330889 2.151580 3.440672 3.337323 1.101446 3.412339 2.242159 3.906383 2.193169 2.799965 4.644902 2.635565 3.692349 4.402513 4.203104 0.000000 5.070691 6.159895 6.480709 3.283066 2.843230 2.202616 3.229744 1.102135 2.222324 2.651829 3.591231 4.545493 3.998841 5.698451 7.536111 8.123365 2.830085 4.230853 0.000000 4.288594 5.802361 5.479072 2.890995 3.981427 2.196308 3.223830 1.103566 2.218949 3.485150 4.243629 3.861978 5.360694 4.971470 7.131588 8.025728 2.443793 3.988595 1.793619 0.000000 4.878895 4.941418 4.702071 2.888931 3.984668 3.221733 2.198682 2.218982 1.103886 4.244568 3.487744 3.902201 5.364558 4.321919 5.976670 6.826538 3.981808 2.435114 2.972202 2.362843 0.000000 5.585010 5.355866 5.837598 3.284800 2.851565 3.233823 2.204000 2.223857 1.102259 3.600147 2.653881 4.583471 4.007437 5.141752 6.451113 6.937824 4.239058 2.807513 2.376677 2.971608 1.793311 0.000000 4.564974 5.806813 6.757674 3.408394 2.112880 2.190192 3.832090 2.898623 3.874484 1.106496 3.412249 4.359559 2.693886 5.681979 7.265027 7.567408 2.540445 4.909158 2.589661 3.711937 4.871990 4.091826 0.000000 3.421449 4.359579 5.600190 2.679329 2.176027 2.179197 3.364038 3.525212 4.101629 1.118670 2.861374 3.230706 2.785240 4.424896 5.794813 6.046941 2.504977 4.251746 3.735547 4.333565 5.039156 4.543284 1.798305 0.000000 4.262926 2.845423 4.696575 2.679886 2.177116 3.366443 2.174944 4.098902 3.523538 2.862793 1.118399 3.293821 2.787103 3.532993 3.963160 3.939372 4.242233 2.502624 4.535897 5.038249 4.331982 3.735344 3.874188 2.799862 0.000000 5.529446 4.167773 5.633747 3.410634 2.111335 3.831724 2.191044 3.868004 2.896378 3.412027 1.106907 4.432537 2.692704 4.654201 5.097686 5.069714 4.904742 2.524634 4.077700 4.867245 3.713123 2.585997 4.202732 3.873190 1.800807 0.000000 6.694686 5.933611 7.635455 4.847216 2.117858 4.598853 4.116101 4.790340 4.491348 3.415936 2.687784 5.902977 1.105215 6.500022 6.963044 6.644395 5.530319 4.793174 4.479744 5.891253 5.525575 3.986550 3.671556 3.813098 3.089050 2.439405 0.000000 5.794381 5.297915 7.164210 4.477060 2.174894 4.248723 4.247819 5.006198 5.008840 2.826931 2.826321 5.237403 1.118916 5.934582 6.406819 6.054843 4.963388 4.961002 4.875844 6.065900 6.068966 4.883578 3.166939 2.684406 2.687712 3.168534 1.798828 0.000000 6.378788 6.494627 8.015033 4.846846 2.117702 4.116022 4.598578 4.488513 4.793844 2.689827 3.414225 5.880625 1.105100 6.839880 7.739877 7.589546 4.805697 5.524314 3.979059 5.520736 5.895330 4.489781 2.441449 3.088322 3.815057 3.669220 1.788378 1.798418 0.000000 4.610929 2.119360 2.735875 4.993445 6.786608 6.394664 5.213602 7.279349 6.621748 6.769476 5.606251 4.074887 7.558117 2.708867 1.104680 2.201489 6.696209 4.544690 8.207983 7.649679 6.686416 7.316994 7.847866 6.297277 4.835001 6.099077 7.884721 7.171149 8.518949 0.000000 5.089465 2.126182 2.695712 4.677239 6.295042 6.148669 4.416006 6.691368 5.706801 6.589118 4.915649 4.162900 7.141461 2.710646 1.105001 2.202979 6.684260 3.493622 7.600834 7.096158 5.651192 6.268113 7.693866 6.388465 4.364457 5.153669 7.264931 6.961648 8.165973 1.790261 0.000000 6.569407 3.401675 4.908346 6.303310 7.168744 7.632141 6.017831 8.406793 7.482925 7.597707 5.878098 5.807377 7.553029 4.590546 2.164091 1.105282 8.193101 5.294073 9.161742 9.018292 7.692786 7.856312 8.668304 7.149457 4.993565 5.989772 7.584446 7.055835 8.617209 2.550781 2.555048 0.000000 5.891254 2.687787 4.672030 5.102450 5.528244 6.323936 4.589133 7.008528 6.042509 6.144145 4.222811 4.947510 5.868281 4.010143 2.179887 1.103756 7.033912 3.978378 7.657749 7.742090 6.397020 6.290036 7.194836 5.821419 3.375192 4.244420 5.829903 5.460632 6.954609 3.116362 2.551178 1.790131 0.000000 5.475498 2.676202 4.690328 5.386418 6.075523 6.555698 5.354717 7.564776 6.906930 6.329679 5.003820 4.866231 6.362936 4.002697 2.177404 1.103163 7.037321 4.921689 8.253616 8.245191 7.321762 7.330053 7.351790 5.713525 3.958794 5.348081 6.581238 5.719672 7.359774 2.549078 3.115480 1.790341 1.790714 0.000000 C11H18N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:16,13,15,8,9,10,11,6,7,12,14,5,4,1,3,2/E:(4,5)(6,7)(8,9)/CRV:10.3,11.3,14.1,15.1/rA:34O1OO1NNCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7s8;s5s6;s5s7;s1s4;s5;s2s3s12;s2;s15;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7544378 0.3749861 0.3083947 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= 8778 NPrTT= 44346 LenC2= 8139 LenP2D= 26883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.26D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -763.784226637441 -763.870162732858 -0.085936095417 -763.944031785988 -0.073869053130 -763.274656261974 0.669375524015 -764.113154303541 -0.838498041567 -764.143990416372 -0.030836112832 -764.156517018138 -0.012526601765 -764.161338349912 -0.004821331775 -764.161608115653 -0.000269765741 -764.161618197222 -0.000010081569 -764.161810380705 -0.000192183483 -764.161810938457 -0.000000557752 -764.161810799392 0.000000139064 -764.161811230432 -0.000000431039 -764.161811344225 -0.000000113794 -764.161811345219 -0.000000000994 -764.161811345553 -0.000000000334 -764.161811345636 -0.000000000083 -764.161811345619 0.000000000017 -764.161811346 19 7.605362316663e+02 -4.178449076127e+03 1.456410126185e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203025. 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= 19306 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= 8.24D-15 1.00D-09 XBig12= 1.61D+02 5.19D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 1.02D+02 2.81D+00. 102 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 2.37D-01 8.11D-02. 102 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 1.32D-04 1.51D-03. 60 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 1.28D-08 1.54D-05. 4 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 1.14D-12 9.99D-08. 2 vectors produced by pass 6 Test12= 8.24D-15 1.00D-09 XBig12= 4.46D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 474 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.220 1.328 139.315 -1.365 4.554 119.948 235.491 17.270 237.054 0.157 21.841 223.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2096.500S 2017-08-22T04:50:36.000+02:00 -18.81465 -18.77048 -18.73721 -14.03711 -13.99884 -10.03489 -10.00782 -9.96406 -9.95333 -9.94476 -9.92944 -9.92815 -9.91879 -9.90343 -9.90339 -9.90135 -1.01522 -0.94916 -0.93771 -0.88778 -0.83653 -0.73011 -0.71564 -0.70966 -0.65473 -0.62799 -0.60690 -0.58776 -0.55813 -0.54203 -0.52594 -0.48957 -0.47867 -0.44814 -0.44171 -0.42484 -0.42375 -0.41021 -0.39959 -0.39476 -0.38318 -0.37944 -0.37816 -0.36568 -0.36168 -0.35736 -0.34534 -0.34418 -0.33801 -0.32601 -0.31930 -0.31469 -0.30839 -0.30824 -0.30318 -0.28525 -0.26495 -0.24518 -0.21083 -0.20221 -0.17123 -0.06522 -0.02224 0.04882 0.06426 0.07201 0.07887 0.08341 0.08986 0.09517 0.09900 0.10868 0.11949 0.12039 0.12578 0.12852 0.13518 0.13965 0.15268 0.15636 0.15953 0.16486 0.16984 0.17282 0.17825 0.18084 0.18264 0.18955 0.19797 0.21030 0.21147 0.23197 0.23512 0.24159 0.24920 0.25002 0.25852 0.26097 0.26646 0.27058 0.28203 0.28369 0.29173 0.29290 0.29687 0.32037 0.33073 0.33938 0.34557 0.34708 0.35843 0.37142 0.38115 0.38759 0.40109 0.41476 0.42233 0.42644 0.43801 0.44586 0.45735 0.46327 0.46469 0.49052 0.49386 0.51568 0.52099 0.53501 0.57047 0.58246 0.63118 0.64479 0.65646 0.67628 0.70856 0.71402 0.75962 0.77995 0.78755 0.81376 0.82793 0.83759 0.84420 0.86502 0.88803 0.89149 0.90879 0.92413 0.93864 0.96098 0.96386 0.98742 1.00990 1.02050 1.02314 1.03612 1.05357 1.06422 1.06424 1.07414 1.08231 1.08550 1.10122 1.12690 1.16076 1.17336 1.20274 1.21671 1.22770 1.24994 1.25382 1.26667 1.33135 1.40420 1.47226 1.51622 1.57168 1.64866 1.70144 1.72939 22.35399 22.47207 22.47879 22.54114 22.56081 22.56519 22.59750 22.60974 22.63559 22.65619 22.68592 31.49693 31.52289 41.49723 41.52617 41.55824 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 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 -0.252238 -0.268568 -0.204603 -0.123718 -0.069453 -0.131333 -0.114224 -0.435851 -0.437713 -0.408854 -0.403880 0.116427 -0.607818 0.128760 -0.219745 -0.671637 0.282620 0.247854 0.218760 0.234430 0.233464 0.219153 0.226879 0.217333 0.222207 0.220756 0.220923 0.195508 0.222964 0.238140 0.228503 0.215398 0.223701 0.235856 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 O O O N N C C C C C C C C C C C -0.252238 -0.268568 -0.204603 -0.123718 -0.069453 0.151287 0.133630 0.017340 0.014904 0.035357 0.039083 0.116427 0.031576 0.128760 0.246898 0.003318 0.00000 7.34988757e-01 2.02156538e+00 8.92064359e-01 1.56219977e+02 1.32847654e+00 1.39314961e+02 -1.36520343e+00 4.55357402e+00 1.19948214e+02 -14.1056 -9.0579 -0.0003 -0.0001 0.0004 5.9617 19.8657 35.5629 48.8605 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 16.9351 35.5288 48.6891 51.7908 82.5461 128.8250 140.3131 149.9488 166.4741 218.7003 231.8244 255.2957 275.5269 307.4152 326.2467 338.0769 350.8640 360.3601 371.6910 440.8348 488.8574 529.1050 611.5469 657.7613 724.3025 741.3194 755.5081 771.2812 794.6024 798.8273 816.6302 847.6754 854.2385 904.8794 920.8040 935.2096 980.7577 987.8382 1017.0995 1024.8609 1040.8141 1073.4192 1079.6937 1106.8130 1115.8570 1117.1620 1121.9850 1132.3272 1152.9559 1168.0981 1194.7823 1208.1226 1212.5838 1244.5202 1246.8745 1269.7657 1275.3962 1294.8189 1306.1958 1312.4017 1319.5383 1340.5296 1351.4083 1363.2255 1399.8295 1414.4354 1432.0512 1450.5052 1460.9048 1462.9073 1463.6807 1469.4958 1474.0595 1479.1648 1483.6314 1485.7665 1587.1365 1634.2627 2863.7643 2869.6941 2882.3330 2995.4804 3012.5046 3015.8681 3016.0421 3017.8995 3023.5693 3030.4971 3071.5427 3073.7998 3075.2990 3081.8574 3089.6244 3092.0783 3103.4908 3107.6870 3.4539 3.7976 4.1966 5.6168 2.7528 3.1999 3.3665 2.0467 2.5864 1.2474 1.8173 1.8274 5.4629 3.2997 4.1268 2.1563 2.6791 3.0367 4.1678 4.2196 3.8529 4.3770 3.1369 6.9195 8.0173 5.8183 4.8105 6.1129 1.5329 1.1143 4.0387 3.0779 2.6115 2.8313 4.1370 1.7350 1.8205 2.5176 2.3089 2.3315 1.9067 1.5357 1.8515 3.2792 2.5045 1.3712 2.2476 1.4545 2.6385 1.2120 1.2657 2.0856 1.7374 1.4568 1.1434 1.4759 1.4613 1.4637 1.6439 1.6952 1.5834 1.3647 1.3666 1.4114 1.2703 4.1598 1.1629 1.0839 1.0582 1.0710 1.0465 1.0992 1.0609 1.1017 1.0548 1.0684 12.4869 12.1372 1.0582 1.0698 1.0665 1.0358 1.0582 1.0735 1.0672 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