Gaussian 09 GINC-KIMIK2068 CBGUSER 000097775 EM64L-G09RevD.01 21-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 166.11249999999995 0 1 AuxInfo=1/0/N:13,8,12,9,5,6,7,10,11,4,3,1,2/E:(6,7)(8,9)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:30O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s3s6;s2s3s7;s9;s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9233.inp" -scrdir="/scratch/" chk=000097775.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 000097775 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 10 11 10 11 27 5 6 7 8 9 14 15 10 16 17 11 18 19 20 21 22 12 23 24 13 25 26 28 29 30 1.231 1.2309 1.3887 1.3886 1.0164 1.5397 1.5344 1.5344 1.5406 1.5211 1.0979 1.098 1.5112 1.097 1.0974 1.5112 1.0972 1.0954 1.0959 1.0948 1.0956 1.5284 1.0941 1.0939 1.5203 1.0963 1.0964 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 5 5 5 6 6 7 4 4 4 9 9 14 4 4 4 10 10 16 4 4 4 11 11 18 4 4 4 20 20 21 5 5 5 12 12 23 1 1 3 2 2 3 9 9 9 13 13 25 12 12 12 28 28 29 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 27 27 6 7 8 7 8 8 9 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 12 23 24 23 24 24 3 6 6 3 7 7 13 25 26 25 26 26 28 29 30 29 30 30 128.2314 115.8771 115.8777 108.9805 108.9788 108.1555 108.6322 111.0243 111.0263 110.7856 110.2857 109.924 109.6801 109.5915 106.4786 113.3024 110.2311 110.6753 108.1035 106.7987 107.497 113.3009 110.9095 111.5103 106.9263 106.0307 107.8441 111.3515 112.6315 111.6089 108.4872 106.6713 105.7514 110.6237 111.5876 111.7087 107.7227 107.2212 107.7754 122.8612 121.3389 115.7429 122.8583 121.3378 115.7475 111.5057 109.9139 109.9726 109.1463 108.9782 107.2192 111.0462 111.016 110.2419 108.3212 108.0445 108.0624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 27 27 10 10 27 27 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 14 14 14 15 15 15 4 4 16 16 17 17 4 4 18 18 19 19 5 5 5 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 1 6 1 6 2 7 2 7 9 14 15 9 14 15 9 14 15 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 20 21 22 20 21 22 20 21 22 12 23 24 12 23 24 12 23 24 1 3 1 3 1 3 2 3 2 3 2 3 13 25 26 13 25 26 13 25 26 28 29 30 28 29 30 28 29 30 -179.9333 -2.6458 1.487 178.7745 179.9391 2.6401 -1.4813 -178.7803 -178.4397 59.9368 -57.1696 63.1636 -58.4598 -175.5662 -57.6387 -179.2621 63.6314 -172.0343 66.6792 -52.1082 -53.4204 -174.7069 66.5057 68.9395 -52.347 -171.1344 172.028 51.7705 -68.4389 53.413 -66.8445 172.9461 -68.9457 170.7968 50.5874 -47.7468 74.383 -166.8348 71.7738 -166.0964 -47.3142 -167.2664 -45.1367 73.6456 178.8382 -61.2475 59.4769 -59.1832 60.7311 -178.5445 57.3722 177.2865 -61.9891 -153.5778 29.0899 -31.1022 151.5654 84.3088 -93.0235 153.5788 -29.0776 -83.9245 93.4191 30.9544 -151.7019 -178.6187 60.2041 -57.6138 59.1745 -62.0027 -179.8206 -56.5851 -177.7623 64.4198 60.4155 -60.158 -179.8727 -177.9612 61.4652 -58.2494 -61.1679 178.2586 58.5439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5915 LenP2D= 20173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.61D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00258 0.00351 0.00391 0.00498 0.00514 0.00650 0.01200 0.01388 0.01842 0.02422 0.03380 0.03560 0.03646 0.03891 0.04000 0.04574 0.04797 0.04844 0.04891 0.05041 0.05094 0.05353 0.05452 0.05491 0.05555 0.05612 0.07340 0.08265 0.08473 0.09131 0.09193 0.09703 0.09796 0.11173 0.12175 0.12275 0.12676 0.13602 0.15803 0.15967 0.15992 0.16000 0.16014 0.16019 0.16129 0.16261 0.20422 0.21882 0.22365 0.23393 0.24573 0.24813 0.24884 0.27972 0.28094 0.29034 0.29371 0.29957 0.30271 0.30408 0.30768 0.31727 0.33913 0.33944 0.33963 0.34008 0.34009 0.34088 0.34113 0.34142 0.34228 0.34261 0.34276 0.34283 0.34320 0.34463 0.34541 0.36286 0.43786 0.45004 0.46786 0.85605 0.90507 RFO step: Lambda=-6.51164279D-08. 1 2 0.00094221 0.00000083 0.00000074 0.00000037 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 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 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 2.37958 2.37991 2.67047 2.67058 1.94280 2.94737 2.94194 2.94012 2.93275 2.92073 2.10025 2.09830 2.87690 2.08616 2.09826 2.87982 2.09848 2.08401 2.08946 2.08632 2.08923 2.92341 2.09527 2.09398 2.91683 2.09636 2.09624 2.09067 2.09062 2.08870 2.22538 2.02954 2.02799 1.88045 1.92564 1.93389 1.88105 1.91521 1.92627 2.03611 1.89242 1.88510 1.89318 1.89536 1.85347 1.99983 1.94382 1.91300 1.86944 1.87023 1.86099 1.99822 1.91348 1.95306 1.87068 1.86068 1.86086 1.92984 1.94162 1.95222 1.88450 1.87869 1.87406 1.95632 1.92433 1.92392 1.89776 1.89812 1.86060 2.09660 2.16785 2.01848 2.09487 2.16292 2.02523 1.97072 1.90618 1.90493 1.91207 1.91190 1.85441 1.93826 1.93876 1.94451 1.87836 1.88049 1.88064 3.11688 -0.04795 0.00181 3.12017 -3.12427 0.03608 -0.00918 -3.13201 3.12262 0.98024 -1.02120 1.07339 -1.06899 -3.07044 -1.06526 3.07555 1.07411 -2.99569 1.16226 -0.89284 -0.91777 -3.04301 1.18507 1.18043 -0.94481 -2.99991 2.95219 0.84951 -1.21140 0.90332 -1.19936 3.02292 -1.18789 2.99261 0.93170 -0.96471 1.12918 -3.05827 1.10972 -3.07958 -0.98384 -3.10299 -1.00910 1.08664 3.12818 -1.03826 1.01127 -1.01301 1.10373 -3.12993 0.99416 3.11090 -1.12275 -2.65114 0.51476 -0.48579 2.68011 1.50569 -1.61160 2.67035 -0.49082 -1.48659 1.63543 0.50079 -2.66037 3.14099 1.00908 -1.01140 1.00903 -1.12288 3.13982 -1.01050 3.14078 1.12030 1.04656 -1.04330 -3.14023 -3.10802 1.08530 -1.01163 -1.08031 3.11302 1.01609 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00008 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00011 0.00008 -0.00005 0.00003 0.00002 0.00000 -0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00003 0.00001 -0.00005 0.00005 -0.00006 0.00018 -0.00002 -0.00002 -0.00009 -0.00007 0.00000 -0.00006 -0.00002 -0.00014 0.00016 0.00002 0.00007 0.00007 -0.00002 -0.00001 0.00005 -0.00003 -0.00007 0.00007 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2.87688 2.08611 2.09825 2.87991 2.09848 2.08403 2.08947 2.08634 2.08922 2.92341 2.09528 2.09398 2.91685 2.09635 2.09623 2.09067 2.09062 2.08873 2.22537 2.02960 2.02790 1.88044 1.92555 1.93383 1.88097 1.91534 1.92638 2.03592 1.89250 1.88516 1.89320 1.89539 1.85348 1.99945 1.94393 1.91271 1.86956 1.87043 1.86132 1.99838 1.91354 1.95304 1.87061 1.86059 1.86081 1.92987 1.94162 1.95230 1.88448 1.87862 1.87402 1.95633 1.92432 1.92395 1.89774 1.89811 1.86059 2.09654 2.16814 2.01824 2.09480 2.16283 2.02536 1.97075 1.90613 1.90489 1.91206 1.91191 1.85445 1.93824 1.93873 1.94454 1.87836 1.88049 1.88065 3.11462 -0.05094 0.00106 3.11869 -3.12471 0.03715 -0.01113 -3.13245 3.12247 0.98013 -1.02140 1.07340 -1.06895 -3.07047 -1.06528 3.07556 1.07403 -2.99679 1.16120 -0.89418 -0.91904 -3.04422 1.18358 1.17932 -0.94587 -3.00125 2.95147 0.84873 -1.21214 0.90271 -1.20002 3.02229 -1.18867 2.99178 0.93091 -0.96575 1.12813 -3.05931 1.10871 -3.08059 -0.98485 -3.10395 -1.01007 1.08568 3.12796 -1.03850 1.01103 -1.01324 1.10348 -3.13017 0.99398 3.11070 -1.12295 -2.64900 0.51766 -0.48368 2.68298 1.50831 -1.60821 2.67272 -0.49003 -1.48410 1.63635 0.50315 -2.65959 3.14091 1.00902 -1.01148 1.00896 -1.12293 3.13976 -1.01055 3.14075 1.12026 1.04635 -1.04348 -3.14043 -3.10828 1.08508 -1.01187 -1.08051 3.11285 1.01590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000012 0.007071 0.000942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.221442e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 10 11 10 11 27 5 6 7 8 9 14 15 10 16 17 11 18 19 20 21 22 12 23 24 13 25 26 28 29 30 1.2592 1.2594 1.4132 1.4132 1.0281 1.5597 1.5568 1.5558 1.5519 1.5456 1.1114 1.1104 1.5224 1.1039 1.1104 1.5239 1.1105 1.1028 1.1057 1.104 1.1056 1.547 1.1088 1.1081 1.5435 1.1093 1.1093 1.1063 1.1063 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 5 5 5 6 6 7 4 4 4 9 9 14 4 4 4 10 10 16 4 4 4 11 11 18 4 4 4 20 20 21 5 5 5 12 12 23 1 1 3 2 2 3 9 9 9 13 13 25 12 12 12 28 28 29 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 27 27 6 7 8 7 8 8 9 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 12 23 24 23 24 24 3 6 6 3 7 7 13 25 26 25 26 26 28 29 30 29 30 30 127.5046 116.2843 116.1951 107.7421 110.331 110.8036 107.7763 109.7334 110.3672 116.6602 108.4277 108.0084 108.471 108.5959 106.1959 114.5816 111.3728 109.6071 107.1113 107.1566 106.6271 114.4895 109.6341 111.9023 107.1822 106.6089 106.6196 110.5716 111.2465 111.8537 107.9739 107.6411 107.3758 112.089 110.2562 110.2327 108.7334 108.754 106.6047 120.1264 124.2087 115.6504 120.0271 123.9262 116.0372 112.9137 109.2161 109.1442 109.5534 109.5437 106.25 111.0541 111.0825 111.4123 107.6219 107.7441 107.7529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 27 27 10 10 27 27 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 14 14 14 15 15 15 4 4 16 16 17 17 4 4 18 18 19 19 5 5 5 23 23 23 24 24 24 9 9 9 25 25 25 26 26 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 1 6 1 6 2 7 2 7 9 14 15 9 14 15 9 14 15 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 20 21 22 20 21 22 20 21 22 12 23 24 12 23 24 12 23 24 1 3 1 3 1 3 2 3 2 3 2 3 13 25 26 13 25 26 13 25 26 28 29 30 28 29 30 28 29 178.5842 -2.7473 0.1039 178.7724 -179.0073 2.0675 -0.5259 -179.451 178.913 56.1636 -58.5105 61.5005 -61.2489 -175.923 -61.0348 176.2158 61.5417 -171.6404 66.5926 -51.156 -52.5845 -174.3516 67.8998 67.6335 -54.1336 -171.8822 169.1479 48.6732 -69.4083 51.7565 -68.7181 173.2004 -68.0611 171.4642 53.3827 -55.2738 64.6972 -175.2261 63.5822 -176.4468 -56.3701 -177.7881 -57.8171 62.2596 179.2316 -59.4881 57.9415 -58.0415 63.2388 -179.3316 56.961 178.2413 -64.3291 -151.8993 29.4933 -27.8335 153.5591 86.2695 -92.338 152.9996 -28.1219 -85.1755 93.703 28.6933 -152.4282 179.9656 57.8163 -57.949 57.813 -64.3364 179.8984 -57.8972 179.9535 64.1882 59.9635 -59.7766 -179.9218 -178.0767 62.1832 -57.962 -61.8972 178.3628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:13,8,12,9,5,6,7,10,11,4,3,1,2/E:(6,7)(8,9)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:30O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s3s6;s2s3s7;s9;s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.603311 0.000000 2.301986 2.301783 0.000000 3.654297 3.654267 2.806307 0.000000 4.877795 4.877764 4.268117 1.539711 0.000000 2.394579 4.148220 2.456658 1.534392 2.502373 0.000000 4.148358 2.394546 2.456655 1.534420 2.502368 2.492635 0.000000 4.050609 4.050678 3.307307 1.540641 2.494511 2.534588 2.534640 0.000000 6.147267 5.170070 5.161181 2.519271 1.521103 3.860308 2.985551 2.913453 0.000000 1.231002 3.607957 1.388729 2.544104 3.870563 1.511163 2.917575 3.125476 5.058217 0.000000 3.608026 1.230932 1.388606 2.544142 3.870583 2.917507 1.511207 3.125600 4.425260 2.498707 0.000000 7.378110 6.599458 6.578460 3.876357 2.507485 5.009201 4.381628 4.309252 1.528389 6.352339 5.868979 0.000000 8.652311 7.291290 7.631968 5.038984 3.863431 6.333436 5.325612 5.212839 2.520140 7.576933 6.755129 1.520344 0.000000 5.096887 5.084812 4.509083 2.179015 1.097854 2.742659 2.730552 3.461241 2.154950 4.112690 4.104594 2.738716 4.159155 0.000000 4.985435 5.776625 4.848285 2.174514 1.097992 2.714601 3.461183 2.756313 2.153925 4.172281 4.693635 2.722846 4.133510 1.759185 0.000000 2.554731 5.132376 3.312653 2.172961 2.796901 1.096951 3.454406 2.720745 4.183712 2.125349 3.908057 5.180109 6.542831 3.171987 2.558180 0.000000 2.843231 4.500744 2.952850 2.178932 2.684593 1.097420 2.792170 3.487640 4.126384 2.108678 3.324766 5.081431 6.484237 2.464837 2.954367 1.769605 0.000000 4.507524 2.842287 2.957444 2.181745 2.685633 2.798341 1.097204 3.488955 3.264551 3.331138 2.110234 4.421050 5.434570 2.452075 3.692603 3.815635 2.651561 0.000000 5.123155 2.517315 3.291367 2.187905 2.829484 3.461298 1.095397 2.727636 2.714197 3.899336 2.097120 4.120562 4.781609 3.186395 3.839325 4.314945 3.820253 1.772096 0.000000 4.406860 5.135851 4.169810 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1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13248 0.85919 0.97488 0.84319 1.18457 1.20318 1.00682 0.29395 0.33932 0.35480 1.13248 0.85919 0.97484 0.84315 1.31635 1.07111 1.00731 0.41894 0.21493 0.35634 1.15918 0.83099 0.83866 0.68958 1.01044 0.99264 1.13611 0.18724 0.01452 0.45870 1.17432 0.81399 0.72203 0.48083 0.87554 0.85065 0.86580 -0.01086 -0.08499 -0.12249 1.17427 0.81409 0.72299 0.64716 0.86694 0.90177 0.90694 0.05118 0.18777 0.23589 1.17420 0.81408 0.72587 0.65340 0.85956 0.92402 0.92729 0.06483 0.19041 0.24203 1.17420 0.81409 0.72612 0.65289 0.87605 0.91048 0.92728 0.14263 0.10863 0.25469 1.17420 0.81424 0.72218 0.73040 0.93183 0.93074 0.86766 0.24529 0.24952 0.13413 1.17423 0.81418 0.72370 0.60941 0.87315 0.89945 0.91606 0.04102 0.15480 0.17959 1.17452 0.81401 0.79570 0.23971 0.92644 0.84411 0.72574 0.13582 0.08128 0.16104 1.17452 0.81399 0.79559 0.23433 0.90947 0.86153 0.72580 0.17720 0.04521 0.15553 1.17425 0.81423 0.72413 0.59882 0.86554 0.90085 0.91035 0.05118 0.15480 0.18291 1.17421 0.81432 0.72630 0.67151 0.90109 0.90683 0.91628 0.18321 0.19521 0.21475 0.51906 0.26952 0.51846 0.25813 0.51084 0.23120 0.51163 0.23178 0.51188 0.23179 0.51260 0.22392 0.51422 0.25746 0.51528 0.25135 0.51655 0.24981 0.52252 0.26081 0.52174 0.25514 0.51970 0.27844 0.51958 0.27911 0.48847 0.16479 0.51553 0.27312 0.51550 0.27253 0.51598 0.26179 -3.5564 1.0582 -0.4307 3.7354 -88.7440 -93.8721 -76.7902 -3.7787 -0.1444 0.3387 -2.2753 -7.4033 9.6786 -3.7787 -0.1444 0.3387 23.1870 26.1916 -7.3659 -25.8761 -27.4204 -0.4973 17.2592 -1.2475 -1.1363 -1.7926 -3354.2055 -871.7013 -286.0859 -161.1667 20.9985 30.3051 6.7912 -4.8380 -0.1819 -780.8072 -584.8889 -171.5729 2.1088 -2.1859 -1.1340 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 0 166.11249999999995 AuxInfo=1/0/N:13,8,12,9,5,6,7,10,11,4,3,1,2/E:(6,7)(8,9)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:30O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s3s6;s2s3s7;s9;s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.630687 0.000000 2.317085 2.316134 0.000000 3.737950 3.739042 2.868020 0.000000 4.960956 4.999209 4.337380 1.559679 0.000000 2.461471 4.202360 2.485404 1.556808 2.517162 0.000000 4.211624 2.459837 2.492037 1.555847 2.557241 2.514614 0.000000 4.087158 4.113166 3.341164 1.551947 2.561351 2.542388 2.551455 0.000000 6.334656 5.444722 5.366095 2.642861 1.545585 3.954954 3.149334 3.152185 0.000000 1.259218 3.649932 1.413151 2.590979 3.911139 1.522391 2.953301 3.142900 5.213662 0.000000 3.650569 1.259393 1.413209 2.590124 3.936522 2.943904 1.523937 3.157957 4.629016 2.534936 0.000000 7.522105 6.895067 6.762790 3.998268 2.565213 5.073640 4.561544 4.556525 1.547003 6.470224 6.074460 0.000000 8.877927 7.681863 7.904555 5.217363 3.948788 6.458514 5.559204 5.555115 2.575857 7.775988 7.042796 1.543520 0.000000 5.110460 5.194378 4.526996 2.182594 1.111402 2.694335 2.787573 3.511649 2.170831 4.086793 4.144313 2.777417 4.217491 0.000000 5.035986 5.876526 4.890498 2.176312 1.110373 2.707364 3.505384 2.789741 2.171706 4.180480 4.741702 2.770342 4.213833 1.776671 0.000000 2.604457 5.197883 3.345032 2.212468 2.824277 1.103949 3.494030 2.756263 4.285344 2.127290 3.949128 5.241892 6.671470 3.125568 2.555056 0.000000 2.934105 4.557688 2.986365 2.194688 2.670995 1.110350 2.811441 3.503216 4.149731 2.132563 3.348648 5.063839 6.508490 2.370619 2.938032 1.775688 0.000000 4.587148 2.925486 3.004036 2.194281 2.705157 2.818979 1.110469 3.509546 3.332800 3.373763 2.134331 4.509218 5.550735 2.476799 3.719560 3.846265 2.661434 0.000000 5.196499 2.594886 3.340257 2.217417 2.903270 3.496149 1.102813 2.770321 2.922208 3.950022 2.121166 4.369899 5.093449 3.282706 3.906854 4.373774 3.845670 1.774787 0.000000 4.298419 5.176481 4.115368 2.199321 2.774864 2.819722 3.518054 1.105694 3.434051 3.578638 4.163405 4.603656 5.655296 3.777191 2.546027 2.582291 3.786801 4.359427 3.792072 0.000000 5.123139 4.247029 4.056512 2.206632 2.860423 3.514962 2.793760 1.104031 2.868253 4.119448 3.528304 4.299564 5.026751 3.874180 3.226942 3.800668 4.366392 3.772617 2.557454 1.787410 0.000000 3.611366 3.713109 2.816953 2.215446 3.535238 2.780379 2.839359 1.105575 4.192831 2.800905 2.869023 5.637908 6.605276 4.367704 3.781063 3.044821 3.833564 3.881448 3.129546 1.784875 1.780508 0.000000 6.592033 4.906107 5.263640 2.909596 2.191994 4.302056 2.823076 3.542148 1.108771 5.384665 4.286183 2.173560 2.793519 2.532072 3.097184 4.865468 4.420364 2.888423 2.337246 4.102347 3.127395 4.439841 0.000000 6.529042 5.611173 5.570235 2.897424 2.191178 4.306554 3.524106 2.815388 1.108085 5.449810 4.855411 2.173322 2.794242 3.096237 2.540100 4.518277 4.748041 3.999731 3.141633 2.998424 2.258922 3.851196 1.777476 0.000000 7.599417 7.027577 6.868685 4.266424 2.786922 5.144965 4.684939 5.138452 2.180264 6.557919 6.198468 1.109346 2.181574 2.536870 3.086717 5.389933 4.893484 4.367927 4.626562 5.255119 5.023801 6.179416 2.528239 3.089026 0.000000 7.545489 7.535151 7.105885 4.258142 2.786823 5.149372 5.136801 4.667507 2.179282 6.611789 6.603785 1.109280 2.181399 3.100451 2.529590 5.080192 5.191950 5.169175 5.078932 4.448377 4.534107 5.771102 3.088726 2.526076 1.774782 0.000000 2.506019 2.502902 1.028086 3.876762 5.362900 3.413272 3.418079 4.175812 6.362470 2.083426 2.082505 7.778534 8.889622 5.542917 5.890928 4.167776 3.876080 3.892739 4.158419 4.921591 4.851769 3.462829 6.216293 6.518806 7.885820 8.125866 0.000000 9.052519 7.839636 8.082604 5.388842 4.278175 6.714168 5.818660 5.410515 2.844628 7.972347 7.232604 2.198493 1.106335 4.790747 4.445611 6.855678 6.937357 6.010857 5.262690 5.437983 4.747024 6.433072 3.160027 2.610396 3.108495 2.547068 9.040369 0.000000 9.096507 7.346897 7.871418 5.393683 4.277326 6.709696 5.418930 5.821859 2.843594 7.925935 6.859543 2.198834 1.106309 4.444330 4.786389 7.088990 6.714916 5.331113 4.821562 6.117804 5.216670 6.801505 2.608178 3.159002 2.549526 3.108628 8.821592 1.785766 0.000000 9.720683 8.714344 8.866548 6.143005 4.762385 7.274951 6.542427 6.535981 3.538502 8.656371 8.047030 2.202226 1.105294 4.898079 4.892246 7.415480 7.234891 6.441849 6.137412 6.542303 6.065197 7.608893 3.808742 3.809961 2.526852 2.528281 9.866599 1.786337 1.786418 0.000000 1.4409287 0.3774019 0.3260268 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= 160 160 160 160 160 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5878 LenP2D= 19971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.82D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -595.302137007338 -595.428792529680 -0.126655522342 -595.547720589224 -0.118928059544 -594.837318331767 0.710402257457 -595.661342912729 -0.824024580962 -595.708488964536 -0.047146051807 -595.716144518330 -0.007655553794 -595.716298817670 -0.000154299340 -595.716302502646 -0.000003684976 -595.716397496390 -0.000094993744 -595.716396740678 0.000000755711 -595.716397813417 -0.000001072739 -595.716397816533 -0.000000003116 -595.716397819895 -0.000000003362 -595.716397820214 -0.000000000319 -595.716397820263 -0.000000000049 -595.716397820273 -0.000000000010 -595.716397820 17 5.935939812483e+02 -3.055794764068e+03 1.032724562178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 402653184 MDV= 311014704 LenX= 311014704 LenY= 310987367 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39920335e+00 4.16330146e-01 -1.69444587e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037740882 0.020082940 0.006110280 0.018488871 -0.038344886 0.006418664 0.014915434 -0.004827838 0.004413950 -0.009154925 0.005286033 -0.003316298 0.004493687 -0.006442204 0.004846090 -0.002522455 -0.003224931 0.006092213 0.003986437 0.000699448 0.006947326 0.010372405 -0.000798663 0.003992494 -0.015311412 0.008698784 -0.007897361 -0.031803057 0.001431848 -0.007939299 -0.024852699 0.019855980 -0.009154639 -0.001867166 -0.003108329 0.001216720 -0.006516609 0.000380489 -0.001487482 0.000343852 -0.000737754 -0.007717631 -0.000704083 0.006441538 0.002790631 0.002014313 0.004527643 0.000274441 -0.002160050 0.001151166 -0.007396688 -0.002476492 0.000124019 -0.007470946 -0.001998896 -0.003307339 -0.000476770 -0.003360417 0.005018687 0.000938526 -0.004071208 -0.003359657 0.000679362 0.007432079 -0.000238009 0.002796925 0.002408235 -0.007332336 -0.001350404 0.002002444 -0.000376153 0.006922692 0.000693140 0.001427349 -0.007996201 0.000219786 0.008044173 0.000844123 0.010246772 -0.003190956 0.001754496 -0.000732950 -0.000666585 0.007359004 0.000086080 -0.007326355 -0.001155802 -0.007911997 0.000111898 -0.001038417 0.038344886 0.009414648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -595.728222754049 -595.728238538351 -0.000015784301 -595.728238596922 -0.000000058571 -595.728238626355 -0.000000029433 -595.728238638800 -0.000000012445 -595.728238642574 -0.000000003774 -595.728238642599 -0.000000000025 -595.728238642588 0.000000000011 -595.728238643 8 5.927457968318e+02 -3.023370665259e+03 1.017046870988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 402653184 MDV= 311014704 LenX= 311014704 LenY= 310987367 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.762112 -18.761932 -14.055951 -10.028866 -10.028844 -9.942692 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-0.33727 -0.69484 0.53616 -0.10176 0.19418 0.16855 0.00003 0.22542 0.04189 1.21107 -0.76491 -0.22269 -1.56252 -0.86408 0.45627 0.18108 1.14785 0.21333 0.75794 0.01651 0.01030 0.20313 -0.21842 0.02193 -0.08290 -0.01134 0.01175 0.04847 -0.05516 0.00544 -0.04697 -0.04369 -0.07671 -0.01670 0.01687 0.07547 -0.04358 -0.02330 -0.00522 0.00189 0.00375 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13254 0.85915 0.97722 0.85673 1.16699 1.20073 1.00308 0.30156 0.35146 0.36388 1.13254 0.85915 0.97725 0.85624 1.30172 1.06824 1.00093 0.41670 0.23857 0.36253 1.15925 0.83099 0.83753 0.71361 0.99797 0.97938 1.12967 0.19650 0.03627 0.46630 1.17439 0.81400 0.72090 0.51515 0.86241 0.83679 0.86161 0.00607 -0.05841 -0.09595 1.17432 0.81412 0.72149 0.66186 0.85451 0.89502 0.89994 0.04142 0.17632 0.20072 1.17425 0.81410 0.72434 0.66231 0.84834 0.92083 0.91966 0.05832 0.18931 0.22622 1.17424 0.81412 0.72430 0.66714 0.86218 0.90594 0.92335 0.12809 0.10983 0.23812 1.17423 0.81427 0.72114 0.73198 0.92717 0.92529 0.86020 0.23193 0.23599 0.13256 1.17429 0.81421 0.72253 0.62619 0.85848 0.89172 0.90770 0.04542 0.15967 0.18728 1.17461 0.81401 0.79625 0.26685 0.91835 0.82723 0.71227 0.12935 0.07326 0.16647 1.17461 0.81401 0.79623 0.26605 0.90229 0.84313 0.71193 0.16358 0.04077 0.16556 1.17431 0.81427 0.72346 0.61403 0.85221 0.89300 0.90461 0.04615 0.15227 0.17515 1.17426 0.81436 0.72447 0.68708 0.88803 0.90018 0.91271 0.17613 0.19929 0.22129 0.51332 0.29243 0.51293 0.28134 0.50769 0.23629 0.50592 0.24658 0.50589 0.24806 0.50859 0.22974 0.51025 0.27140 0.51143 0.26393 0.51139 0.25822 0.51565 0.27782 0.51493 0.27883 0.51395 0.29050 0.51395 0.28929 0.48222 0.16726 0.51074 0.27803 0.51074 0.27774 0.51114 0.26919 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 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.213331 -0.213868 -0.347474 0.363046 -0.439739 -0.537681 -0.547300 -0.754759 -0.387489 0.121347 0.121866 -0.349467 -0.697790 0.194256 0.205731 0.256019 0.247497 0.246055 0.261672 0.218351 0.224641 0.230389 0.206530 0.206240 0.195549 0.196764 0.350515 0.211237 0.211521 0.219674 0.00000 -1.59394663e+00 4.08839980e-01 -1.54151571e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0514 1.0392 -0.3918 4.2009 -89.3637 -94.4449 -77.2728 -3.0088 0.1685 0.7709 -2.3365 -7.4178 9.7543 -3.0088 0.1685 0.7709 10.3552 23.7113 -6.2175 -32.4841 -25.9080 0.9002 15.0165 -1.5513 -0.4518 0.4702 -3533.6402 -886.6064 -297.6074 -146.9882 18.5188 39.9344 12.9120 -8.7688 2.1248 -839.6912 -623.5866 -175.6258 7.6052 -1.4642 1.0983 0 -595.7282386 9.752E-9 2.158E-5 -1.7371544,-5.5149524,7.2521068,-2.236935,0.1252564,0.5731769 C01[X(C10H17N1O2)] -1.5939466 0.40884 -0.1541516 @ 0.000015555 -0.000005556 0.000018671 0.000028178 -0.000013425 -0.000032991 0.000016537 -0.000037996 -0.000039592 0.000033410 -0.000060720 0.000003558 -0.000008204 0.000034820 -0.000038730 -0.000030078 0.000032175 -0.000055451 -0.000031658 0.000050813 -0.000025932 0.000015936 -0.000001903 0.000041308 0.000005103 -0.000012111 0.000022223 -0.000031177 0.000053316 0.000020149 -0.000009557 0.000025433 0.000074285 -0.000015946 -0.000002277 -0.000006994 -0.000012375 -0.000012638 0.000003038 0.000003399 0.000010589 0.000014415 0.000004676 -0.000010242 -0.000009361 0.000012195 -0.000002559 0.000002409 -0.000004910 -0.000012589 0.000023106 0.000010334 -0.000004868 0.000002732 0.000010691 0.000008042 -0.000000016 -0.000004726 -0.000003356 -0.000002393 -0.000003697 0.000005431 0.000009664 -0.000037475 0.000001409 -0.000010929 -0.000000177 -0.000002418 -0.000001366 0.000006051 -0.000005906 -0.000012959 0.000011443 -0.000012800 0.000017008 0.000005075 -0.000020627 0.000002439 -0.000008104 0.000009165 -0.000000371 0.000009169 -0.000004266 -0.000011157 0.000011377 0.000003848 -0.000004095 -0.000001042 -0.000008784 -0.000002668 166.11249999999995 AuxInfo=1/0/N:13,8,12,9,5,6,7,10,11,4,3,1,2/E:(6,7)(8,9)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:30O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s3s6;s2s3s7;s9;s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000097775 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,8,12,9,5,6,7,10,11,4,3,1,2/E:(6,7)(8,9)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:30O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s3s6;s2s3s7;s9;s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9784.inp" -scrdir="/scratch/" chk=000097775-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 000097775 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000061 0.000021 0.016283 0.004675 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.670981e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 817.8497644890 164 380 164 50 50 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 30 30 30 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 0 166.11249999999995 AuxInfo=1/0/N:13,8,12,9,5,6,7,10,11,4,3,1,2/E:(6,7)(8,9)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:30O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s3s6;s2s3s7;s9;s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.630687 0.000000 2.317086 2.316133 0.000000 3.737950 3.739042 2.868020 0.000000 4.960956 4.999209 4.337380 1.559679 0.000000 2.461470 4.202360 2.485404 1.556808 2.517163 0.000000 4.211624 2.459836 2.492036 1.555848 2.557242 2.514615 0.000000 4.087158 4.113166 3.341163 1.551946 2.561351 2.542388 2.551455 0.000000 6.334656 5.444721 5.366095 2.642860 1.545584 3.954954 3.149334 3.152185 0.000000 1.259218 3.649932 1.413152 2.590980 3.911140 1.522391 2.953301 3.142900 5.213662 0.000000 3.650569 1.259392 1.413209 2.590125 3.936523 2.943905 1.523937 3.157957 4.629017 2.534937 0.000000 7.522105 6.895067 6.762789 3.998267 2.565212 5.073640 4.561544 4.556525 1.547002 6.470224 6.074460 0.000000 8.877927 7.681863 7.904554 5.217363 3.948788 6.458515 5.559205 5.555115 2.575858 7.775989 7.042797 1.543520 0.000000 5.110460 5.194378 4.526995 2.182594 1.111403 2.694335 2.787573 3.511649 2.170831 4.086793 4.144313 2.777416 4.217491 0.000000 5.035986 5.876525 4.890497 2.176311 1.110373 2.707364 3.505385 2.789740 2.171706 4.180480 4.741703 2.770342 4.213833 1.776672 0.000000 2.604457 5.197882 3.345031 2.212468 2.824277 1.103949 3.494030 2.756263 4.285344 2.127290 3.949128 5.241892 6.671470 3.125568 2.555055 0.000000 2.934105 4.557687 2.986364 2.194688 2.670996 1.110351 2.811441 3.503216 4.149731 2.132564 3.348649 5.063838 6.508490 2.370619 2.938032 1.775689 0.000000 4.587148 2.925485 3.004036 2.194281 2.705157 2.818979 1.110469 3.509546 3.332800 3.373763 2.134331 4.509218 5.550736 2.476799 3.719561 3.846265 2.661434 0.000000 5.196500 2.594885 3.340257 2.217417 2.903270 3.496150 1.102813 2.770320 2.922208 3.950023 2.121167 4.369899 5.093450 3.282706 3.906854 4.373774 3.845670 1.774787 0.000000 4.298419 5.176481 4.115368 2.199321 2.774864 2.819722 3.518055 1.105695 3.434051 3.578638 4.163406 4.603656 5.655296 3.777192 2.546027 2.582291 3.786802 4.359427 3.792072 0.000000 5.123139 4.247029 4.056512 2.206632 2.860422 3.514962 2.793760 1.104030 2.868254 4.119448 3.528304 4.299564 5.026751 3.874180 3.226941 3.800667 4.366392 3.772616 2.557453 1.787409 0.000000 3.611366 3.713109 2.816953 2.215446 3.535238 2.780378 2.839359 1.105575 4.192830 2.800905 2.869023 5.637907 6.605276 4.367704 3.781063 3.044820 3.833564 3.881447 3.129546 1.784875 1.780507 0.000000 6.592034 4.906107 5.263640 2.909596 2.191994 4.302057 2.823077 3.542148 1.108771 5.384666 4.286184 2.173560 2.793519 2.532072 3.097184 4.865468 4.420364 2.888423 2.337247 4.102347 3.127395 4.439841 0.000000 6.529042 5.611173 5.570235 2.897424 2.191178 4.306554 3.524107 2.815388 1.108086 5.449810 4.855412 2.173322 2.794242 3.096237 2.540100 4.518277 4.748041 3.999732 3.141634 2.998424 2.258922 3.851196 1.777476 0.000000 7.599417 7.027576 6.868685 4.266423 2.786922 5.144965 4.684939 5.138451 2.180264 6.557920 6.198469 1.109346 2.181574 2.536871 3.086717 5.389933 4.893484 4.367927 4.626562 5.255119 5.023801 6.179416 2.528238 3.089026 0.000000 7.545489 7.535151 7.105885 4.258142 2.786823 5.149372 5.136802 4.667507 2.179282 6.611789 6.603786 1.109280 2.181399 3.100452 2.529590 5.080192 5.191950 5.169176 5.078933 4.448377 4.534107 5.771102 3.088725 2.526076 1.774783 0.000000 2.506020 2.502901 1.028086 3.876763 5.362900 3.413272 3.418078 4.175811 6.362470 2.083427 2.082504 7.778534 8.889622 5.542917 5.890928 4.167776 3.876080 3.892738 4.158419 4.921591 4.851768 3.462829 6.216293 6.518806 7.885820 8.125866 0.000000 9.052520 7.839635 8.082603 5.388842 4.278175 6.714169 5.818661 5.410515 2.844628 7.972347 7.232605 2.198494 1.106335 4.790748 4.445611 6.855678 6.937357 6.010857 5.262690 5.437983 4.747024 6.433072 3.160027 2.610396 3.108496 2.547068 9.040369 0.000000 9.096507 7.346897 7.871418 5.393683 4.277326 6.709697 5.418931 5.821859 2.843595 7.925936 6.859544 2.198835 1.106310 4.444330 4.786390 7.088990 6.714916 5.331113 4.821562 6.117804 5.216670 6.801505 2.608178 3.159003 2.549527 3.108629 8.821592 1.785767 0.000000 9.720683 8.714343 8.866548 6.143004 4.762384 7.274952 6.542427 6.535980 3.538501 8.656372 8.047030 2.202226 1.105293 4.898079 4.892246 7.415480 7.234891 6.441848 6.137412 6.542303 6.065196 7.608893 3.808741 3.809960 2.526852 2.528281 9.866598 1.786337 1.786417 0.000000 C10H17NO2 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 0 166.11249999999995 AuxInfo=1/0/N:13,8,12,9,5,6,7,10,11,4,3,1,2/E:(6,7)(8,9)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:30O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s3s6;s2s3s7;s9;s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4409286 0.3774019 0.3260268 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= 6328 NPrTT= 31699 LenC2= 5878 LenP2D= 19971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.82D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -595.326934106998 -595.159513274722 0.167420832276 -595.588041195133 -0.428527920410 -595.706338731750 -0.118297536617 -595.717006102980 -0.010667371230 -595.727899225056 -0.010893122076 -595.728125999717 -0.000226774660 -595.728131558748 -0.000005559032 -595.728132822396 -0.000001263647 -595.728239099362 -0.000106276967 -595.728239023362 0.000000076000 -595.728239210038 -0.000000186677 -595.728239386309 -0.000000176271 -595.728239398429 -0.000000012119 -595.728239398531 -0.000000000103 -595.728239398579 -0.000000000048 -595.728239398579 0.000000000000 -595.728239399 17 5.927458003192e+02 -3.023370651478e+03 1.017046847271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 402653184 MDV= 311014428 LenX= 311014428 LenY= 310987091 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791982. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.13D-15 1.08D-09 XBig12= 2.01D+02 1.01D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.13D-15 1.08D-09 XBig12= 7.29D+01 1.50D+00. 90 vectors produced by pass 2 Test12= 6.13D-15 1.08D-09 XBig12= 1.55D-01 4.46D-02. 89 vectors produced by pass 3 Test12= 6.13D-15 1.08D-09 XBig12= 7.93D-05 1.01D-03. 43 vectors produced by pass 4 Test12= 6.13D-15 1.08D-09 XBig12= 1.07D-08 1.30D-05. 3 vectors produced by pass 5 Test12= 6.13D-15 1.08D-09 XBig12= 7.14D-13 1.27D-07. 1 vectors produced by pass 6 Test12= 6.13D-15 1.08D-09 XBig12= 3.82D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 406 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.793 4.944 124.375 -2.168 1.304 89.913 194.463 18.542 251.510 -5.868 2.701 150.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1295.200S 2017-06-21T20:58:19.000+02:00 -18.76211 -18.76193 -14.05595 -10.02887 -10.02884 -9.94269 -9.92408 -9.92376 -9.90876 -9.90136 -9.90011 -9.89865 -9.88809 -0.98313 -0.96617 -0.86357 -0.77910 -0.72275 -0.68500 -0.66868 -0.64626 -0.59586 -0.58954 -0.54236 -0.52740 -0.50635 -0.45615 -0.44895 -0.43201 -0.41738 -0.41401 -0.40459 -0.38895 -0.37987 -0.37177 -0.36804 -0.35919 -0.35818 -0.34898 -0.32828 -0.32224 -0.31859 -0.31080 -0.30214 -0.29192 -0.28943 -0.28741 -0.25408 -0.23483 -0.21696 -0.08076 -0.02243 0.05328 0.07272 0.07633 0.08721 0.09358 0.10069 0.10651 0.11156 0.11684 0.11830 0.13004 0.13607 0.14377 0.14656 0.15998 0.16528 0.16808 0.16992 0.17678 0.18790 0.18904 0.19560 0.19814 0.20624 0.21489 0.22089 0.23308 0.23734 0.25674 0.26691 0.27311 0.27453 0.28721 0.29400 0.30996 0.31723 0.31868 0.33002 0.34550 0.35779 0.36919 0.37738 0.38120 0.39218 0.40427 0.41079 0.41891 0.43440 0.45074 0.46906 0.47815 0.48807 0.48971 0.50858 0.51930 0.53641 0.54482 0.55297 0.56775 0.60959 0.67722 0.68482 0.72926 0.75179 0.76885 0.78968 0.79240 0.80410 0.84627 0.85255 0.88082 0.88500 0.92798 0.93979 0.94304 0.97072 0.98155 1.00488 1.01707 1.02772 1.07030 1.07714 1.08727 1.09315 1.12290 1.12711 1.13382 1.17901 1.18340 1.20019 1.23777 1.27525 1.30128 1.33776 1.36766 1.38382 1.51013 1.65794 1.68620 22.37504 22.44662 22.50960 22.55355 22.61453 22.63417 22.64005 22.65531 22.66764 22.69099 31.45270 41.53163 41.53731 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 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.213323 -0.213866 -0.347459 0.363170 -0.439733 -0.537712 -0.547392 -0.754791 -0.387499 0.121335 0.121846 -0.349474 -0.697782 0.194246 0.205732 0.256024 0.247499 0.246066 0.261690 0.218357 0.224643 0.230393 0.206530 0.206240 0.195550 0.196767 0.350518 0.211236 0.211518 0.219672 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.213323 -0.213866 0.003059 0.363170 -0.039755 -0.034188 -0.039635 -0.081398 0.025270 0.121335 0.121846 0.042842 -0.055356 0.00000 1.59435804e+00 -4.11569719e-01 -1.41842679e-01 1.39792866e+02 4.94355470e+00 1.24375436e+02 -2.16838221e+00 1.30406421e+00 8.99132560e+01 -5.5075 -0.0007 -0.0005 -0.0003 7.1290 11.3725 53.5244 69.0863 73.4556 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.2686 68.8935 73.4395 89.1581 121.7058 140.9761 168.2665 212.5678 229.5057 236.4924 260.5575 314.5675 332.9652 345.8239 393.1518 432.3837 453.1442 508.3861 535.6015 557.9310 588.8753 620.9366 732.6020 782.5671 793.3519 807.9897 853.3523 888.2466 895.9508 903.4506 917.3642 925.7840 966.3815 981.2791 1031.9220 1053.5169 1078.0251 1096.6538 1137.5048 1139.8618 1163.6706 1210.5319 1232.5655 1255.1419 1268.3510 1277.1128 1282.5404 1296.8882 1314.1455 1324.1901 1330.7762 1337.4705 1359.2476 1370.4521 1391.5148 1396.8081 1434.4320 1442.8309 1457.9286 1467.0683 1476.5221 1478.0441 1480.1542 1485.3038 1488.3334 1636.9153 1640.5425 2946.1862 2963.3909 2972.0448 2973.7915 2974.5629 2975.0614 2982.6404 2995.8670 3008.0435 3040.7210 3068.1614 3070.7543 3073.0611 3074.4963 3076.9219 3083.9222 3483.1812 2.6914 1.8664 4.0900 3.2907 3.1016 3.4944 2.9608 1.7948 1.1055 2.0193 2.2710 2.2901 2.5785 4.1091 2.9565 2.8358 4.0119 4.3742 2.6359 4.1072 3.3181 4.2606 1.0840 1.2630 1.7635 1.7684 4.6989 1.9851 1.7762 1.7781 2.0573 1.8294 1.9805 1.7653 2.8339 1.6076 2.4281 1.9778 1.7139 1.6137 1.8985 1.5169 1.6754 2.4074 1.4872 1.3899 1.7852 1.1976 2.2025 2.1616 1.5850 1.4433 1.5549 1.8482 1.2156 1.2016 1.0825 1.0797 1.0776 1.0699 1.0676 1.0424 1.0582 1.0596 1.0809 9.9083 5.7584 1.0595 1.0585 1.0644 1.0562 1.0519 1.0543 1.0388 1.0976 1.1012 1.1041 1.0940 1.1007 1.0988 1.0992 1.0933 1.0982 1.0760 0.0045 0.0052 0.0130 0.0154 0.0271 0.0409 0.0494 0.0478 0.0343 0.0665 0.0908 0.1335 0.1684 0.2895 0.2692 0.3124 0.4854 0.6661 0.4455 0.7533 0.6779 0.9679 0.3428 0.4557 0.6540 0.6802 2.0160 0.9228 0.8400 0.8551 1.0201 0.9238 1.0897 1.0015 1.7780 1.0513 1.6625 1.4014 1.3066 1.2353 1.5147 1.3097 1.4997 2.2345 1.4096 1.3357 1.7301 1.1868 2.2411 2.2332 1.6539 1.5212 1.6926 2.0451 1.3868 1.3813 1.3123 1.3243 1.3495 1.3568 1.3714 1.3417 1.3660 1.3772 1.4107 15.6423 9.1311 5.4182 5.4767 5.5396 5.5031 5.4835 5.4978 5.4449 5.8041 5.8708 6.0149 6.0679 6.1150 6.1138 6.1219 6.0985 6.1540 7.6915 0.6510 0.7513 0.3326 0.8993 2.8049 4.4887 0.8298 0.6272 0.0082 0.6853 0.2303 0.4710 4.6020 12.4016 7.6054 2.2530 9.6249 3.0201 3.7263 15.3815 6.3276 0.7103 8.9601 0.4285 46.5310 63.1981 5.8371 1.2980 2.9897 4.6555 8.9965 0.0754 1.6794 1.1514 1.5815 4.6714 0.7350 11.0179 20.3414 20.0585 9.2813 4.8960 8.8544 120.4936 12.5420 6.4340 124.8961 10.3914 58.6165 68.7256 6.2494 4.1208 3.3642 10.3979 10.9651 23.7364 4.6172 3.9179 2.7895 0.3745 3.1712 12.8008 5.0268 1.2198 24.9864 177.3611 431.3090 19.3638 11.5246 4.4237 24.9111 23.0548 76.2791 12.0285 11.5155 0.3755 52.0904 3.2007 75.4886 53.8923 46.2766 2.9975 31.4536 36.3224 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.04 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