Gaussian 09 GINC-KIMIK2073 CBGUSER 000081049 EM64L-G09RevD.01 11-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 192.1298999999999 0 1 AuxInfo=1/0/N:5,6,7,11,12,13,14,8,9,10,15,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1/rA:29O1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s3s6;s3s7;s3;s10;s10;s11;s12;s4s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5124.inp" -scrdir="/scratch/" chk=000081049.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 000081049 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 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 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 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 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 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 4 4 8 9 10 15 6 7 16 17 8 18 19 9 20 21 22 23 24 25 11 12 13 26 14 27 15 28 15 29 1.2548 1.2548 1.4674 1.4698 1.4004 1.4199 1.5236 1.5238 1.0956 1.0967 1.528 1.0958 1.0974 1.5271 1.0974 1.0956 1.0972 1.0971 1.0961 1.0974 1.4083 1.4084 1.3948 1.0872 1.3948 1.0878 1.395 1.087 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 1 1 2 6 6 6 7 7 16 5 5 5 8 8 18 5 5 5 9 9 20 3 3 3 6 6 22 3 3 3 7 7 24 3 3 11 10 10 13 10 10 14 11 11 15 12 12 15 4 4 13 3 3 3 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 13 13 13 14 14 14 15 15 15 9 10 10 2 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 13 14 14 116.3666 119.4389 117.4283 122.0242 118.9884 118.9874 110.1713 109.8803 109.8128 109.8756 109.8326 107.2199 111.6379 109.8822 109.1457 109.7202 109.3254 107.0139 111.4151 109.2655 109.8355 109.4075 109.7257 107.0898 110.6081 109.8392 110.8431 109.6762 107.8491 107.9623 110.5751 111.8829 109.1588 108.0792 110.0562 107.0186 120.945 120.9417 118.1133 120.9469 121.1161 117.9313 120.9449 120.3327 118.7174 119.9956 118.0011 122.0031 120.002 117.9774 122.0204 120.0103 119.9924 119.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 1 1 2 2 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 12 12 3 3 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 15 15 15 15 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 22 23 6 22 23 7 24 25 7 24 25 11 12 11 12 13 14 13 14 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 4 14 4 14 4 13 4 13 52.7133 -68.4912 172.2883 -156.8177 81.9778 -37.2427 -53.0343 -173.564 68.1776 155.8876 35.3578 -82.9005 -30.0028 150.0146 120.1592 -59.8234 0.0012 -179.9655 179.9834 0.0168 55.3496 177.3198 -65.6203 176.5468 -61.483 55.5769 -65.7504 56.2198 173.2797 -55.5705 65.4391 -177.3661 -176.7706 -55.761 61.4338 65.5177 -173.4727 -56.2779 -52.7371 68.5639 -174.0992 -174.8005 -53.4996 63.8374 68.1281 -170.571 -53.234 53.234 176.0078 -67.4447 -67.6925 55.0813 171.6288 175.0932 -62.133 54.4145 -179.9746 -0.8625 0.0084 179.1206 179.9777 -0.8442 -0.0053 179.1727 -0.006 179.8186 -179.1457 0.6789 -0.0002 179.8179 -179.1913 0.6269 -179.9664 0.0002 0.2162 -179.8171 179.9695 0.0029 0.1589 -179.8077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6334 LenP2D= 21414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.52D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00435 0.00663 0.00827 0.01060 0.01422 0.01907 0.01941 0.02037 0.02063 0.02131 0.02147 0.02159 0.02199 0.02257 0.02361 0.02864 0.04110 0.04441 0.04594 0.05013 0.05069 0.05641 0.05994 0.06192 0.06853 0.07856 0.07961 0.08213 0.08272 0.09125 0.09251 0.09520 0.09882 0.11940 0.12628 0.14525 0.15849 0.15987 0.16006 0.16101 0.16942 0.21940 0.22232 0.22697 0.24004 0.24703 0.25002 0.25005 0.25806 0.27961 0.28650 0.29410 0.30117 0.33345 0.33864 0.33973 0.33989 0.34035 0.34074 0.34081 0.34189 0.34211 0.34415 0.34559 0.34779 0.35086 0.35162 0.35188 0.35476 0.40866 0.41147 0.41670 0.44034 0.45435 0.46448 0.47894 0.52714 0.57790 0.77206 0.81459 RFO step: Lambda=-1.22118633D-08. 1 2 3 0.00224248 0.00000332 0.00000000 0.00000211 0.00000121 0.00000121 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 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 2.45487 2.45499 2.79784 2.80178 2.63771 2.75895 2.91878 2.92016 2.08917 2.09723 2.92808 2.09134 2.09241 2.91774 2.09217 2.09112 2.10337 2.07879 2.07631 2.10456 2.71745 2.71831 2.64513 2.06478 2.64322 2.06515 2.67386 2.06629 2.67584 2.06628 1.97309 2.14683 2.14950 2.15367 2.06485 2.06466 1.92094 1.92543 1.91250 1.93128 1.90765 1.86514 1.95142 1.93219 1.91144 1.89599 1.89611 1.87473 1.92233 1.91808 1.93191 1.90922 1.90352 1.87811 1.93781 1.91581 1.91604 1.91256 1.89877 1.88190 1.95264 1.92469 1.88694 1.93559 1.89674 1.86420 2.12170 2.11819 2.04321 2.12025 2.10197 2.06029 2.12056 2.10197 2.05996 2.09188 2.11427 2.07688 2.09178 2.11478 2.07651 2.09233 2.09218 2.09867 0.96471 -1.15259 3.06491 -2.34947 1.81640 -0.24928 -0.99684 3.12334 1.09110 2.31765 0.15465 -1.87760 -0.19655 2.93150 2.75514 -0.39999 0.01775 -3.12563 -3.12464 0.01516 0.94274 3.05938 -1.15984 3.07882 -1.08773 0.97625 -1.15553 0.96111 3.02508 -0.94974 1.15489 -3.05618 -3.08237 -0.97774 1.09438 1.15145 -3.02711 -0.95499 -0.94118 1.17803 -3.05158 -3.07864 -0.95942 1.09415 1.17031 -2.99366 -0.94009 0.97864 3.13551 -1.10352 -1.13130 1.02557 3.06972 3.10205 -1.02426 1.01988 3.12064 -0.06137 -0.00798 3.09321 -3.12349 -0.02266 0.00515 3.10598 0.00526 3.12798 -3.09685 0.02586 0.00035 3.12523 -3.10143 0.02345 3.14035 0.00056 0.01723 -3.12256 3.14005 -0.00334 0.01481 -3.12858 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 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 0.00000 0.00001 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 0.00001 -0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00004 -0.00001 -0.00002 -0.00010 -0.00003 0.00003 0.00009 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00004 0.00000 0.00001 -0.00005 0.00000 0.00001 -0.00007 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00011 0.00030 0.00026 0.00005 -0.00003 -0.00002 0.00013 -0.00009 0.00002 0.00003 -0.00013 0.00005 0.00019 -0.00005 -0.00002 -0.00008 0.00001 -0.00006 -0.00022 0.00003 -0.00004 0.00006 0.00021 -0.00003 -0.00012 -0.00001 0.00002 0.00010 0.00003 -0.00002 -0.00011 -0.00004 -0.00016 0.00039 -0.00007 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00006 0.00000 -0.00005 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00025 0.00020 0.00021 0.00299 0.00294 0.00295 -0.00080 -0.00120 -0.00106 -0.00356 -0.00396 -0.00381 -0.00217 -0.00174 0.00081 0.00124 0.00014 0.00019 0.00020 0.00025 -0.00042 -0.00044 -0.00055 -0.00036 -0.00037 -0.00049 -0.00035 -0.00036 -0.00048 0.00012 0.00007 0.00003 0.00013 0.00008 0.00004 0.00014 0.00009 0.00005 0.00035 0.00033 0.00038 0.00035 0.00032 0.00038 0.00045 0.00043 0.00049 0.00050 0.00066 0.00081 0.00057 0.00072 0.00088 0.00045 0.00060 0.00075 0.00056 0.00059 0.00014 0.00018 -0.00057 -0.00063 -0.00016 -0.00022 0.00000 0.00000 -0.00004 -0.00003 0.00004 0.00001 0.00010 0.00007 -0.00007 -0.00012 -0.00008 -0.00013 0.00005 0.00011 0.00008 0.00013 0.00002 0.00002 -0.00003 -0.00007 -0.00005 0.00005 0.00003 0.00006 -0.00002 0.00003 0.00009 0.00001 0.00000 0.00005 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00017 0.00004 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0.00012 0.00005 0.00003 -0.00001 0.00010 0.00006 0.00002 0.00002 0.00008 0.00008 0.00000 0.00000 0.00003 0.00003 -0.00004 -0.00002 -0.00003 -0.00009 -0.00015 0.00002 0.00006 0.00016 -0.00002 0.00000 0.00009 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00007 0.00003 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00005 0.00034 0.00024 0.00000 0.00000 0.00000 0.00014 -0.00010 0.00000 0.00006 -0.00016 0.00006 0.00019 -0.00008 -0.00005 -0.00002 0.00003 -0.00007 -0.00040 0.00012 -0.00002 0.00009 0.00022 0.00001 -0.00007 -0.00013 0.00006 0.00007 0.00008 -0.00002 -0.00008 -0.00002 -0.00018 0.00049 -0.00017 -0.00005 -0.00003 -0.00002 0.00004 -0.00004 -0.00003 0.00006 -0.00003 -0.00006 0.00008 0.00002 -0.00006 0.00005 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00013 -0.00009 -0.00003 0.00385 0.00389 0.00396 -0.00069 -0.00125 -0.00107 -0.00470 -0.00525 -0.00507 -0.00305 -0.00273 0.00132 0.00164 0.00017 0.00022 0.00023 0.00028 -0.00032 -0.00027 -0.00044 -0.00022 -0.00018 -0.00034 -0.00021 -0.00017 -0.00033 -0.00017 -0.00023 -0.00017 -0.00017 -0.00024 -0.00017 -0.00018 -0.00025 -0.00018 0.00066 0.00050 0.00056 0.00065 0.00050 0.00056 0.00073 0.00057 0.00064 0.00065 0.00092 0.00104 0.00070 0.00097 0.00108 0.00052 0.00079 0.00090 0.00053 0.00038 0.00023 0.00008 -0.00053 -0.00067 -0.00023 -0.00036 -0.00006 -0.00012 0.00008 0.00002 0.00007 0.00000 0.00020 0.00014 -0.00006 -0.00011 0.00000 -0.00005 0.00005 0.00011 0.00012 0.00017 2.45483 2.45498 2.79781 2.80169 2.63756 2.75897 2.91884 2.92032 2.08915 2.09723 2.92817 2.09137 2.09241 2.91775 2.09218 2.09111 2.10331 2.07882 2.07634 2.10451 2.71745 2.71831 2.64512 2.06481 2.64322 2.06517 2.67389 2.06629 2.67584 2.06628 1.97314 2.14717 2.14975 2.15367 2.06485 2.06466 1.92108 1.92533 1.91250 1.93134 1.90750 1.86520 1.95161 1.93211 1.91139 1.89597 1.89614 1.87466 1.92193 1.91820 1.93189 1.90931 1.90374 1.87811 1.93774 1.91569 1.91610 1.91263 1.89886 1.88188 1.95256 1.92466 1.88675 1.93608 1.89657 1.86415 2.12168 2.11818 2.04326 2.12021 2.10194 2.06035 2.12053 2.10192 2.06004 2.09189 2.11421 2.07693 2.09179 2.11476 2.07651 2.09235 2.09218 2.09866 0.96458 -1.15269 3.06488 -2.34562 1.82030 -0.24532 -0.99753 3.12210 1.09003 2.31296 0.14940 -1.88267 -0.19960 2.92878 2.75646 -0.39835 0.01792 -3.12541 -3.12441 0.01544 0.94242 3.05910 -1.16028 3.07860 -1.08790 0.97590 -1.15574 0.96094 3.02475 -0.94991 1.15465 -3.05635 -3.08254 -0.97798 1.09421 1.15127 -3.02736 -0.95517 -0.94053 1.17853 -3.05102 -3.07798 -0.95893 1.09471 1.17104 -2.99309 -0.93945 0.97929 3.13644 -1.10248 -1.13061 1.02654 3.07080 3.10256 -1.02348 1.02079 3.12117 -0.06098 -0.00775 3.09328 -3.12402 -0.02333 0.00492 3.10562 0.00520 3.12786 -3.09677 0.02589 0.00042 3.12523 -3.10123 0.02358 3.14030 0.00045 0.01724 -3.12261 3.14010 -0.00323 0.01492 -3.12841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.009510 0.002243 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.992738e-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 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 4 4 8 9 10 15 6 7 16 17 8 18 19 9 20 21 22 23 24 25 11 12 13 26 14 27 15 28 15 29 1.2991 1.2991 1.4806 1.4826 1.3958 1.46 1.5446 1.5453 1.1055 1.1098 1.5495 1.1067 1.1073 1.544 1.1071 1.1066 1.1131 1.1 1.0987 1.1137 1.438 1.4385 1.3997 1.0926 1.3987 1.0928 1.4149 1.0934 1.416 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 1 1 2 6 6 6 7 7 16 5 5 5 8 8 18 5 5 5 9 9 20 3 3 3 6 6 22 3 3 3 7 7 24 3 3 11 10 10 13 10 10 14 11 11 15 12 12 15 4 4 13 3 3 3 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 13 13 13 14 14 14 15 15 15 9 10 10 2 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 13 14 14 113.0498 123.0044 123.1575 123.3964 118.3073 118.2963 110.0619 110.3191 109.5781 110.6542 109.3006 106.8647 111.8083 110.7064 109.5173 108.6323 108.6393 107.4138 110.1414 109.898 110.6902 109.3904 109.0636 107.6077 111.0283 109.768 109.7809 109.5818 108.7918 107.8251 111.878 110.2764 108.1135 110.9014 108.675 106.811 121.5646 121.3636 117.0675 121.4814 120.4338 118.0458 121.4989 120.4342 118.0272 119.8557 121.139 118.9967 119.8501 121.1679 118.9751 119.8819 119.8731 120.2449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 1 1 2 2 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 12 12 3 3 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 15 15 15 15 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 22 23 6 22 23 7 24 25 7 24 25 11 12 11 12 13 14 13 14 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 4 14 4 14 4 13 4 55.2741 -66.0388 175.6062 -134.6149 104.0723 -14.2827 -57.1145 178.9544 62.5152 132.7918 8.8607 -107.5784 -11.2617 167.9628 157.8576 -22.9179 1.0168 -179.0856 -179.0288 0.8687 54.0149 175.2894 -66.4537 176.4034 -62.3222 55.9348 -66.2068 55.0676 173.3246 -54.4161 66.1701 -175.1063 -176.6065 -56.0203 62.7033 65.9732 -173.4406 -54.717 -53.9259 67.4962 -174.8427 -176.3928 -54.9708 62.6903 67.0537 -171.5243 -53.8632 56.0719 179.6518 -63.2273 -64.8189 58.7609 175.8818 177.7342 -58.686 58.4349 178.7993 -3.516 -0.4571 177.2277 -178.9629 -1.2984 0.295 177.9595 0.3015 179.22 -177.4367 1.4818 0.0201 179.0623 -177.6987 1.3435 179.9291 0.0319 0.9874 -178.9097 179.9116 -0.1913 0.8484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:5,6,7,11,12,13,14,8,9,10,15,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1/rA:29O1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s3s6;s3s7;s3;s10;s10;s11;s12;s4s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195194 0.000000 6.340730 6.340448 0.000000 1.254798 1.254793 5.636760 0.000000 9.187383 9.200750 2.886070 8.520293 0.000000 8.450440 8.622780 2.463017 7.865131 1.523592 0.000000 8.642596 8.358725 2.463758 7.830614 1.523819 2.498903 0.000000 6.995631 7.334457 1.467437 6.485321 2.524454 1.527968 2.928827 0.000000 7.229053 7.026803 1.469810 6.446998 2.520607 2.926209 1.527125 2.495894 0.000000 4.967344 4.967128 1.400414 4.236346 4.285235 3.740969 3.723452 2.476811 2.453121 0.000000 4.122011 4.721504 2.443951 3.714218 5.139128 4.412586 4.852221 2.918458 3.548734 1.408336 0.000000 4.721410 4.121529 2.443928 3.713971 5.166035 4.765955 4.270736 3.723561 3.070132 1.408356 2.415809 0.000000 2.727960 3.570017 3.720938 2.437912 6.505642 5.769560 6.101261 4.289807 4.727958 2.439109 1.394816 2.789631 0.000000 3.569690 2.727463 3.720911 2.437517 6.526914 6.044102 5.649801 4.873403 4.380146 2.439102 2.789598 1.394816 2.415935 0.000000 2.305996 2.305981 4.216847 1.419914 7.100630 6.466734 6.435342 5.100928 5.064564 2.816433 2.415964 2.415866 1.394961 1.394758 0.000000 10.206576 10.141563 3.880057 9.507050 1.095619 2.158011 2.158150 3.471282 3.468354 5.276098 6.178087 6.059743 7.537866 7.441167 8.088331 0.000000 9.350037 9.540175 3.291912 8.778987 1.096662 2.157933 2.158383 2.814848 2.808805 4.621639 5.274291 5.637225 6.649592 6.940999 7.375471 1.764779 0.000000 9.055694 9.419262 3.406031 8.582931 2.158157 1.095782 3.452115 2.159941 3.918078 4.592088 5.029117 5.717480 6.376586 6.932426 7.214231 2.501447 2.467338 0.000000 8.594479 8.577604 2.774159 7.923188 2.149973 1.097411 2.774816 2.156112 3.338034 3.930282 4.755058 4.721908 6.020954 5.994778 6.551010 2.453284 3.057751 1.763172 0.000000 8.787229 8.297305 2.771912 7.883668 2.151673 2.775072 1.097366 3.336577 2.156390 3.909437 5.178222 4.196247 6.348477 5.576477 6.514951 2.456404 3.059280 3.776449 2.599566 0.000000 9.362579 9.002432 3.407339 8.529460 2.157653 3.451577 1.095635 3.921661 2.159161 4.568209 5.682319 5.001737 6.886794 6.336899 7.166712 2.500490 2.467425 4.287749 3.775053 1.763881 0.000000 7.076915 7.660486 2.109535 6.708585 2.837493 2.160452 3.392491 1.097218 2.831206 2.931321 2.999626 4.297329 4.363785 5.339692 5.366644 3.831498 2.687723 2.450220 3.059563 4.057935 4.212437 0.000000 6.639200 7.098706 2.121960 6.209644 3.453162 2.136821 3.890562 1.097118 3.429948 2.651481 2.803668 3.848464 4.037172 4.821716 4.898336 4.272576 3.813994 2.489056 2.414492 4.100136 4.933053 1.774832 0.000000 7.053589 6.556918 2.136012 6.147029 3.452711 3.899772 2.138299 3.438281 1.096055 2.623924 3.847083 2.713968 4.799056 3.949205 4.840334 4.274680 3.802575 4.939287 4.121031 2.429748 2.479753 3.833950 4.243318 0.000000 7.323911 7.336544 2.103155 6.664412 2.829142 3.378870 2.164662 2.819320 1.097374 2.902908 3.659124 3.687655 4.826372 4.848057 5.324610 3.825779 2.675397 4.195703 4.049996 3.064183 2.461027 2.715697 3.821939 1.763414 0.000000 4.752140 5.665722 2.703858 4.568982 4.969769 4.168773 4.984880 2.648186 3.803838 2.178933 1.087152 3.414409 2.132602 3.876175 3.386769 6.012696 4.943925 4.581792 4.692552 5.455370 5.815339 2.403445 2.504651 4.349746 3.720906 0.000000 5.672784 4.763109 2.690634 4.577398 5.005466 4.796462 3.905635 4.058534 2.960523 2.171247 3.410063 1.087841 3.877217 2.141738 3.392859 5.776756 5.606945 5.833477 4.607311 3.624244 4.553336 4.760250 4.309058 2.366934 3.773588 4.330217 0.000000 2.460585 3.946131 4.575740 2.698812 7.228124 6.424336 6.967467 4.910198 5.602490 3.407644 2.133230 3.876135 1.086985 3.414051 2.175920 8.272299 7.269777 6.896728 6.752041 7.287461 7.749680 4.813226 4.565717 5.761838 5.570845 2.414404 4.963852 0.000000 3.945935 2.460135 4.575544 2.698590 7.262344 6.861298 6.247459 5.804955 5.070933 3.407558 3.876183 2.133045 3.414277 1.087076 2.175991 8.113271 7.743686 7.798759 6.708243 6.048351 6.857382 6.337233 5.770499 4.457847 5.606488 4.962981 2.427515 4.335750 0.000000 2.0914730 0.2515884 0.2336566 -9.95439 -9.94086 -9.94010 -9.92614 -9.92554 -9.91964 -9.91910 -9.90537 -9.90398 -9.90276 -1.12516 -0.95437 -0.88934 -0.81401 -0.75890 -0.72536 -0.71343 -0.70037 -0.64825 -0.59567 -0.59064 -0.56683 -0.53879 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176 177 178 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13265 0.85892 0.98285 0.91838 1.26382 1.01543 1.04803 0.38835 0.25280 0.35889 1.13265 0.85892 0.98289 0.91867 1.26548 1.01319 1.04829 0.38922 0.25205 0.35909 1.15911 0.83109 0.80886 0.74926 0.94246 1.00361 1.14741 0.06569 0.11582 0.34159 1.15951 0.83051 0.89703 0.58122 1.02869 0.96224 0.98234 0.17433 0.07391 0.28493 1.17424 0.81426 0.72478 0.60095 0.90298 0.87414 0.90591 0.17756 0.07680 0.16310 1.17424 0.81420 0.72403 0.61754 0.86558 0.91537 0.90338 0.06310 0.16206 0.16393 1.17424 0.81422 0.72555 0.60238 0.86846 0.89264 0.92365 0.06336 0.13673 0.19262 1.17427 0.81422 0.73271 0.62869 0.88872 0.82509 0.94268 0.09959 0.10549 0.20766 1.17428 0.81418 0.73268 0.63313 0.89183 0.88366 0.87693 0.09701 0.16267 0.15154 1.17439 0.81396 0.77040 0.30847 0.85116 0.94299 0.78816 -0.13036 -0.13693 0.14135 1.17431 0.81405 0.74880 0.53938 0.92682 0.92688 0.79301 -0.00204 0.15873 0.24629 1.17432 0.81404 0.75000 0.53719 0.92603 0.92261 0.79134 0.07467 0.15099 0.23227 1.17436 0.81399 0.75411 0.55932 0.93901 0.92983 0.75962 0.12936 0.12848 0.20400 1.17436 0.81402 0.75493 0.54847 0.93682 0.93039 0.76255 0.10736 0.13836 0.20834 1.17424 0.81399 0.76662 0.30868 0.79805 0.95416 0.88399 -0.06156 -0.19865 0.17626 0.51942 0.25123 0.51801 0.28176 0.51747 0.27262 0.51624 0.27053 0.51630 0.27199 0.51779 0.27549 0.52028 0.28042 0.51756 0.23964 0.51913 0.24573 0.51922 0.26244 0.51947 0.23026 0.51744 0.23378 0.51125 0.20432 0.51108 0.20316 -8.6934 -0.1811 0.4188 8.7054 -113.1562 -83.3910 -88.4047 0.3524 -0.7666 -0.0434 -18.1722 11.5930 6.5793 0.3524 -0.7666 -0.0434 -168.1385 0.9197 -1.0750 -0.1911 -0.7235 -0.4313 13.1352 0.0576 -0.5713 0.8517 -5760.4497 -598.3039 -223.2989 -3.9536 10.7465 1.5414 -13.0680 -0.6504 0.3122 -972.6844 -847.7335 -139.1855 28.7637 0.0175 -1.1700 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 0 192.1298999999999 AuxInfo=1/0/N:5,6,7,11,12,13,14,8,9,10,15,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1/rA:29O1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s3s6;s3s7;s3;s10;s10;s11;s12;s4s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287606 0.000000 6.429781 6.428660 0.000000 1.299062 1.299125 5.710745 0.000000 9.288934 9.224685 2.946008 8.573172 0.000000 8.370154 8.622811 2.497853 7.816190 1.544553 0.000000 8.688794 8.284577 2.507630 7.808163 1.545284 2.532002 0.000000 7.136629 7.516249 1.480555 6.633209 2.562166 1.549472 2.957448 0.000000 7.516655 7.155135 1.482636 6.642264 2.532780 2.924710 1.544003 2.471674 0.000000 5.062077 5.061736 1.395817 4.315064 4.304325 3.696277 3.695074 2.528182 2.531856 0.000000 4.181550 4.805547 2.473369 3.769661 5.253124 4.301396 4.941404 2.964963 3.823306 1.438010 0.000000 4.805584 4.180686 2.471338 3.769378 5.124240 4.796333 4.125386 3.839473 2.995878 1.438465 2.453483 0.000000 2.782258 3.654103 3.753140 2.488372 6.591272 5.648155 6.146986 4.359968 4.987484 2.475771 1.399740 2.824907 0.000000 3.655054 2.782403 3.751097 2.489163 6.488552 6.033742 5.511595 4.995762 4.384040 2.475505 2.825004 1.398731 2.454682 0.000000 2.370195 2.370112 4.250792 1.459975 7.122745 6.393699 6.386902 5.206440 5.214592 2.855090 2.435825 2.435794 1.414944 1.415992 0.000000 10.166677 10.058903 3.946969 9.441577 1.105541 2.189467 2.194380 3.520198 3.500128 5.252680 6.194621 5.992309 7.506915 7.340655 8.009550 0.000000 9.758418 9.757217 3.365247 9.074644 1.109807 2.183142 2.180195 2.856496 2.816724 4.759937 5.645627 5.645214 7.018429 7.017186 7.614733 1.779268 0.000000 9.017775 9.476338 3.439210 8.584362 2.195262 1.106688 3.500642 2.172866 3.917538 4.578745 4.948313 5.785412 6.293003 6.970682 7.189292 2.555523 2.500208 0.000000 8.151271 8.353667 2.794179 7.586659 2.180458 1.107257 2.821637 2.173377 3.354303 3.743996 4.329203 4.704854 5.556502 5.854655 6.217925 2.496884 3.094794 1.784439 0.000000 8.487631 7.978080 2.798651 7.570647 2.185905 2.824918 1.107128 3.374070 2.178242 3.736436 4.990457 3.972686 6.081402 5.278106 6.203383 2.509116 3.096210 3.847797 2.663922 0.000000 9.521498 8.941830 3.450199 8.571232 2.195613 3.500145 1.106571 3.953223 2.173599 4.576107 5.886437 4.813248 7.050641 6.181722 7.178246 2.563359 2.494047 4.355497 3.843880 1.786456 0.000000 7.610325 8.070281 2.132054 7.160493 2.869945 2.189932 3.406015 1.113058 2.781930 3.148652 3.468719 4.453809 4.844755 5.591728 5.754026 3.877537 2.717617 2.473378 3.091767 4.086815 4.219950 0.000000 6.579306 7.245710 2.122386 6.242917 3.500614 2.170047 3.933542 1.100048 3.416136 2.630928 2.533481 4.030838 3.851207 4.966355 4.895092 4.335101 3.858752 2.505604 2.448252 4.158677 4.978501 1.788470 0.000000 7.259034 6.587905 2.129438 6.253827 3.496859 3.935964 2.191261 3.419748 1.098737 2.635908 4.039780 2.532770 4.977917 3.854845 4.905026 4.353174 3.814770 4.970666 4.196428 2.517686 2.511906 3.762972 4.238617 0.000000 8.006900 7.746341 2.113104 7.193407 2.785135 3.306731 2.173804 2.728838 1.113684 3.154849 4.263511 3.729260 5.455637 5.047197 5.782192 3.805981 2.609839 4.106690 4.011801 3.089711 2.483653 2.570740 3.738317 1.776320 0.000000 4.810314 5.757552 2.734105 4.629443 5.162390 4.025059 5.171112 2.646608 4.160285 2.203067 1.092636 3.455489 2.142735 3.916712 3.413709 6.095370 5.455547 4.450239 4.174283 5.334524 6.157984 2.998183 1.951007 4.618112 4.445174 0.000000 5.757783 4.809414 2.730056 4.629345 4.911889 4.902410 3.665925 4.193120 2.702320 2.203645 3.455793 1.092832 3.916970 2.141789 3.413987 5.700353 5.455757 5.968331 4.808449 3.453840 4.170352 4.798662 4.609121 1.934721 3.515270 4.381174 0.000000 2.439380 3.980289 4.646714 2.690306 7.393721 6.318396 7.092817 5.015901 5.952980 3.471660 2.176645 3.918003 1.093433 3.437509 2.167406 8.300142 7.782135 6.827147 6.232123 7.047998 8.028829 5.419971 4.334427 6.019614 6.348868 2.479190 5.009927 0.000000 3.980766 2.439170 4.644104 2.690765 7.228821 6.912949 6.101147 5.969178 5.050048 3.471620 3.918122 2.176032 3.437212 1.093426 2.168105 8.028227 7.781084 7.897704 6.685993 5.788341 6.647944 6.569864 6.006611 4.335381 5.730601 5.009668 2.478414 4.326478 0.000000 1.9320637 0.2506237 0.2281792 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6317 LenP2D= 21314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.59D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.165653556099 -686.291944997390 -0.126291441291 -686.417981073153 -0.126036075763 -684.012227084953 2.405753988200 -686.302631185680 -2.290404100727 -686.537355977177 -0.234724791498 -686.538290306777 -0.000934329600 -686.539243494010 -0.000953187233 -686.542970145253 -0.003726651243 -686.543051352320 -0.000081207067 -686.543058399329 -0.000007047008 -686.543137644604 -0.000079245275 -686.543137329293 0.000000315310 -686.543137868058 -0.000000538764 -686.543137848513 0.000000019544 -686.543137913335 -0.000000064822 -686.543137924726 -0.000000011391 -686.543137925578 -0.000000000852 -686.543137925591 -0.000000000013 -686.543137925597 -0.000000000006 -686.543137926 20 6.841826029392e+02 -3.531189170465e+03 1.195204606280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.42025588e+00 -7.12481101e-02 1.64773539e-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 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 0.021653236 -0.048935631 0.015590073 0.021316729 0.049117193 -0.015375169 0.006658329 0.006112673 -0.009409015 -0.007133869 -0.000191241 -0.000053728 -0.003938624 0.000827713 -0.001040763 -0.003235948 -0.001685752 -0.001894576 -0.003749101 0.004020307 0.002457317 -0.001623035 0.000398796 0.001182146 -0.008126173 0.006126103 -0.007728150 -0.009552181 -0.003872012 0.000858848 0.005932044 -0.010425434 -0.001916781 0.004317046 0.010297176 0.001673438 -0.006601974 -0.016296354 0.003383550 -0.009773926 0.018041855 -0.004259788 -0.013912786 -0.001720887 0.000382039 -0.006667025 0.000749168 -0.001486109 -0.001547952 -0.003566982 0.007278225 -0.001655319 -0.007204270 -0.001005134 0.001614552 0.002611268 -0.005824961 0.001654740 0.003188633 -0.005498761 -0.002316113 0.005020237 0.005241908 -0.002957421 -0.009219625 0.009024764 0.007354706 -0.000141634 -0.000919137 0.007700128 0.000664861 -0.001215970 -0.001646765 -0.003836516 0.011254665 -0.004212367 -0.002848908 0.000866044 -0.003858539 0.002795100 -0.001637449 0.007280912 -0.000487929 0.001053964 0.007026696 0.000462093 -0.000981489 0.049117193 0.010122988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.559978078794 -686.560001665393 -0.000023586598 -686.560001658990 0.000000006403 -686.560001747650 -0.000000088660 -686.560001745938 0.000000001712 -686.560001767421 -0.000000021483 -686.560001768339 -0.000000000918 -686.560001768365 -0.000000000026 -686.560001768377 -0.000000000012 -686.560001768 9 6.832530675378e+02 -3.505673511104e+03 1.183041663863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-1.75786 0.54667 0.44472 0.14972 0.41697 -0.33426 -0.41213 0.05393 0.02955 0.23707 -0.82046 0.21023 0.18106 -1.37673 0.08150 -0.59282 -0.05966 -0.00457 0.81710 0.03267 -0.71691 0.59121 -1.35520 2.02590 -1.09283 1.53194 -0.33619 -1.21961 -1.03914 -0.41174 -0.30038 -0.03076 -0.52674 0.19668 -0.49901 0.83445 0.25322 0.17694 0.75453 -0.04489 0.74405 -0.14257 -0.36226 0.12658 -0.34505 -1.63906 -0.57327 1.34137 0.05604 -1.41287 0.73965 -0.14958 -0.20854 -1.25308 -0.79690 2.45706 -1.19865 0.42349 1.86053 0.20780 -1.83278 1.98747 -0.83434 -0.37560 -0.00446 -0.09178 -0.01174 0.12518 -0.04018 0.13664 -0.04264 -0.02797 -0.01615 0.01340 0.01196 0.07286 -0.06517 -0.06744 0.02214 -0.00975 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13275 0.85886 0.98828 0.92988 1.24586 0.98408 1.05926 0.39846 0.25502 0.38607 1.13275 0.85886 0.98826 0.93004 1.26891 0.96015 1.06006 0.41106 0.24218 0.38642 1.15912 0.83115 0.81011 0.73152 0.94881 0.96532 1.16878 0.07259 0.10105 0.37640 1.15965 0.83048 0.89246 0.64619 1.00347 0.93972 0.96822 0.17545 0.05163 0.31744 1.17429 0.81429 0.72361 0.62153 0.88826 0.85514 0.91416 0.15786 0.06188 0.19469 1.17429 0.81425 0.72418 0.62267 0.86678 0.89933 0.89374 0.07303 0.14576 0.16470 1.17429 0.81426 0.72495 0.61508 0.86869 0.88868 0.90426 0.07350 0.13470 0.17505 1.17431 0.81422 0.73163 0.64204 0.88222 0.82283 0.93258 0.09351 0.10314 0.19698 1.17431 0.81421 0.73141 0.64616 0.88568 0.85186 0.89993 0.10059 0.13284 0.15884 1.17444 0.81407 0.77073 0.31337 0.83408 0.94855 0.77393 -0.08805 -0.22532 0.18553 1.17431 0.81412 0.74510 0.54239 0.91312 0.91554 0.80808 0.06610 0.10235 0.26604 1.17431 0.81412 0.74548 0.54119 0.91857 0.91229 0.80478 0.07791 0.09007 0.26843 1.17439 0.81402 0.75501 0.56562 0.93172 0.94149 0.73709 0.12456 0.12400 0.21527 1.17439 0.81402 0.75512 0.56292 0.92695 0.94463 0.73913 0.11735 0.13081 0.21721 1.17432 0.81407 0.76237 0.35114 0.77735 0.94830 0.87149 -0.06733 -0.24288 0.22690 0.51463 0.25583 0.51256 0.29249 0.51281 0.27891 0.51185 0.27616 0.51186 0.27463 0.51280 0.28125 0.51190 0.27520 0.51779 0.26064 0.51864 0.25963 0.51150 0.27255 0.51675 0.25597 0.51700 0.25792 0.50749 0.21139 0.50751 0.21133 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 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 -0.238512 -0.238686 -0.164842 0.015284 -0.405718 -0.378727 -0.373459 -0.393459 -0.395814 0.498667 -0.347149 -0.347150 -0.383166 -0.382551 0.384268 0.229543 0.194946 0.208287 0.211987 0.213515 0.205949 0.212903 0.221572 0.221730 0.215952 0.227282 0.225077 0.281114 0.281156 0.00000 -4.01251866e+00 -1.04246225e-01 4.25517607e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.1988 -0.2650 1.0816 10.2594 -113.0665 -82.9789 -89.7181 -0.4334 1.9485 0.4602 -17.8120 12.2756 5.5364 -0.4334 1.9485 0.4602 -190.7181 -1.3817 3.0902 -4.9484 -3.5655 20.9661 9.5458 0.9387 4.0014 -1.6349 -5834.8881 -667.2506 -198.6152 -18.7583 179.1248 -8.2948 -22.8415 80.8251 -26.6589 -995.9189 -851.3940 -158.9387 -4.5010 31.0950 -3.0249 0 -686.5600018 7.121E-9 9.724E-6 -13.2427843,9.126605,4.1161793,-0.3222399,1.4486737,0.3421252 C01 [X(C11H14N2O2)] -4.0125187 -0.1042462 0.4255176 @ -0.000001410 0.000002689 0.000005550 0.000000369 0.000004554 0.000002564 -0.000023811 -0.000010367 0.000057150 0.000008589 -0.000003657 -0.000004528 -0.000016138 -0.000013134 -0.000004378 0.000004370 -0.000000714 0.000006121 -0.000002947 0.000023829 -0.000007347 0.000003232 0.000002074 -0.000017781 0.000018394 -0.000003158 -0.000020352 -0.000001468 0.000010532 -0.000022009 0.000004375 -0.000008343 0.000001577 -0.000007121 -0.000003892 0.000003110 0.000000431 0.000002674 0.000003586 0.000008783 -0.000007102 -0.000003367 -0.000005633 0.000010306 0.000004785 0.000004151 -0.000005895 0.000000236 0.000004357 0.000000232 0.000004667 -0.000001718 -0.000004570 0.000002388 -0.000004525 -0.000004387 -0.000002074 0.000003085 -0.000001783 -0.000006356 0.000000702 -0.000000503 -0.000008648 0.000006024 0.000000608 0.000001560 0.000006932 -0.000005487 -0.000003284 0.000006738 0.000004699 -0.000000822 -0.000006954 0.000003634 -0.000003254 0.000000622 0.000000942 0.000009770 -0.000003277 0.000003524 -0.000003244 -0.000002763 -0.000000438 0.000007679 -0.000003389 0.000003132 -0.000003297 192.1298999999999 AuxInfo=1/0/N:5,6,7,11,12,13,14,8,9,10,15,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1/rA:29O1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s3s6;s3s7;s3;s10;s10;s11;s12;s4s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000081049 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:5,6,7,11,12,13,14,8,9,10,15,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1/rA:29O1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s3s6;s3s7;s3;s10;s10;s11;s12;s4s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5921.inp" -scrdir="/scratch/" chk=000081049-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 000081049 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 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 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 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 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| 0.000501 0.000091 0.089066 0.031591 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.513441e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.8187406285 178 416 178 55 55 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 29 29 29 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 0 192.1298999999999 AuxInfo=1/0/N:5,6,7,11,12,13,14,8,9,10,15,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1/rA:29O1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s3s6;s3s7;s3;s10;s10;s11;s12;s4s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287606 0.000000 6.429782 6.428661 0.000000 1.299061 1.299126 5.710745 0.000000 9.288935 9.224686 2.946008 8.573173 0.000000 8.370154 8.622811 2.497853 7.816190 1.544553 0.000000 8.688794 8.284577 2.507629 7.808163 1.545285 2.532003 0.000000 7.136630 7.516250 1.480556 6.633210 2.562166 1.549471 2.957448 0.000000 7.516656 7.155136 1.482636 6.642265 2.532780 2.924709 1.544002 2.471675 0.000000 5.062077 5.061737 1.395817 4.315065 4.304326 3.696277 3.695073 2.528183 2.531856 0.000000 4.181551 4.805548 2.473369 3.769662 5.253124 4.301396 4.941403 2.964963 3.823305 1.438010 0.000000 4.805584 4.180687 2.471338 3.769379 5.124241 4.796332 4.125385 3.839473 2.995878 1.438465 2.453483 0.000000 2.782258 3.654104 3.753140 2.488373 6.591272 5.648155 6.146986 4.359968 4.987485 2.475771 1.399741 2.824907 0.000000 3.655054 2.782403 3.751097 2.489164 6.488553 6.033742 5.511594 4.995763 4.384041 2.475506 2.825005 1.398731 2.454682 0.000000 2.370195 2.370112 4.250793 1.459975 7.122746 6.393699 6.386902 5.206441 5.214592 2.855091 2.435826 2.435794 1.414944 1.415992 0.000000 10.166678 10.058904 3.946969 9.441577 1.105542 2.189468 2.194381 3.520199 3.500128 5.252680 6.194621 5.992309 7.506916 7.340656 8.009551 0.000000 9.758419 9.757218 3.365247 9.074645 1.109807 2.183143 2.180195 2.856496 2.816724 4.759937 5.645627 5.645214 7.018430 7.017186 7.614734 1.779269 0.000000 9.017775 9.476338 3.439211 8.584362 2.195262 1.106688 3.500643 2.172865 3.917538 4.578744 4.948312 5.785411 6.293003 6.970682 7.189292 2.555524 2.500209 0.000000 8.151272 8.353667 2.794179 7.586659 2.180459 1.107257 2.821637 2.173377 3.354303 3.743996 4.329203 4.704854 5.556503 5.854656 6.217926 2.496884 3.094795 1.784439 0.000000 8.487631 7.978080 2.798650 7.570647 2.185906 2.824918 1.107128 3.374070 2.178241 3.736435 4.990456 3.972686 6.081402 5.278105 6.203383 2.509117 3.096210 3.847797 2.663922 0.000000 9.521499 8.941831 3.450198 8.571232 2.195614 3.500145 1.106571 3.953224 2.173599 4.576107 5.886437 4.813248 7.050641 6.181722 7.178246 2.563360 2.494047 4.355497 3.843881 1.786456 0.000000 7.610326 8.070282 2.132054 7.160494 2.869944 2.189932 3.406015 1.113058 2.781930 3.148652 3.468719 4.453809 4.844755 5.591728 5.754027 3.877538 2.717617 2.473378 3.091767 4.086815 4.219950 0.000000 6.579306 7.245710 2.122386 6.242917 3.500614 2.170046 3.933542 1.100048 3.416136 2.630928 2.533480 4.030838 3.851207 4.966355 4.895092 4.335102 3.858752 2.505604 2.448252 4.158676 4.978501 1.788470 0.000000 7.259034 6.587905 2.129438 6.253827 3.496860 3.935964 2.191261 3.419748 1.098738 2.635907 4.039779 2.532770 4.977916 3.854844 4.905026 4.353175 3.814771 4.970666 4.196428 2.517686 2.511907 3.762972 4.238617 0.000000 8.006900 7.746341 2.113104 7.193407 2.785136 3.306732 2.173803 2.728838 1.113684 3.154849 4.263510 3.729260 5.455637 5.047197 5.782192 3.805982 2.609839 4.106690 4.011801 3.089711 2.483654 2.570739 3.738317 1.776319 0.000000 4.810314 5.757552 2.734105 4.629442 5.162391 4.025059 5.171112 2.646609 4.160285 2.203067 1.092635 3.455488 2.142734 3.916712 3.413709 6.095371 5.455548 4.450240 4.174283 5.334524 6.157984 2.998184 1.951008 4.618112 4.445174 0.000000 5.757783 4.809414 2.730056 4.629345 4.911890 4.902410 3.665925 4.193121 2.702321 2.203646 3.455793 1.092832 3.916970 2.141789 3.413987 5.700354 5.455757 5.968331 4.808450 3.453840 4.170352 4.798663 4.609122 1.934721 3.515270 4.381174 0.000000 2.439381 3.980289 4.646714 2.690306 7.393722 6.318396 7.092817 5.015901 5.952981 3.471660 2.176646 3.918003 1.093433 3.437509 2.167406 8.300142 7.782136 6.827147 6.232123 7.047998 8.028830 5.419971 4.334427 6.019614 6.348868 2.479190 5.009927 0.000000 3.980766 2.439171 4.644104 2.690766 7.228821 6.912949 6.101146 5.969179 5.050049 3.471620 3.918123 2.176032 3.437212 1.093426 2.168105 8.028227 7.781084 7.897704 6.685993 5.788341 6.647943 6.569864 6.006611 4.335380 5.730601 5.009667 2.478414 4.326478 0.000000 C11H14N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:5,6,7,11,12,13,14,8,9,10,15,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1/rA:29O1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s3s6;s3s7;s3;s10;s10;s11;s12;s4s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9320636 0.2506236 0.2281792 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= 7021 NPrTT= 35868 LenC2= 6317 LenP2D= 21314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.59D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.183179216700 -686.318464515388 -0.135285298688 -686.513719394836 -0.195254879448 -686.541468918693 -0.027749523857 -686.558857356032 -0.017388437340 -686.559655469109 -0.000798113076 -686.559952886261 -0.000297417153 -686.559981760798 -0.000028874536 -686.560013515163 -0.000031754365 -686.560016660936 -0.000003145773 -686.559919331924 0.000097329011 -686.559919965998 -0.000000634073 -686.559919862697 0.000000103301 -686.559920014682 -0.000000151985 -686.559920022077 -0.000000007395 -686.559920026341 -0.000000004263 -686.559920026624 -0.000000000283 -686.559920026739 -0.000000000116 -686.559920026723 0.000000000017 -686.559920027 19 6.832535447336e+02 -3.505674135033e+03 1.183041929644e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782513. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 1.42D+03 3.51D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 5.95D+02 8.03D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 1.74D+00 1.42D-01. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 2.46D-03 7.91D-03. 53 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 6.00D-07 9.89D-05. 8 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 6.58D-11 1.98D-06. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 2.10D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 411 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.711 -1.135 136.684 9.197 -3.803 78.817 616.657 -4.940 319.504 39.535 -17.745 129.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1385.300S 2017-06-11T16:24:16.000+02:00 -18.77085 -18.77082 -14.18315 -14.04653 -9.97534 -9.95270 -9.95267 -9.95137 -9.92612 -9.92602 -9.92150 -9.92109 -9.91708 -9.91671 -9.91493 -1.07759 -0.92167 -0.89306 -0.80008 -0.75380 -0.71597 -0.71494 -0.69466 -0.64795 -0.59982 -0.59190 -0.56011 -0.54117 -0.51932 -0.50173 -0.46601 -0.45392 -0.44135 -0.43732 -0.42557 -0.41773 -0.40773 -0.40562 -0.40037 -0.39509 -0.38614 -0.36645 -0.36323 -0.34657 -0.33136 -0.32222 -0.31564 -0.30499 -0.29849 -0.27256 -0.24805 -0.23804 -0.23158 -0.21140 -0.18894 -0.11112 -0.05394 -0.02338 0.05706 0.06896 0.07372 0.07960 0.08442 0.08952 0.09136 0.10018 0.10876 0.11674 0.13064 0.13469 0.14538 0.15424 0.15613 0.16473 0.16803 0.17003 0.17664 0.18519 0.19197 0.19589 0.19972 0.20670 0.20847 0.22878 0.24818 0.26374 0.26848 0.27310 0.27968 0.28868 0.29414 0.30552 0.31382 0.31780 0.32823 0.33601 0.33932 0.35156 0.35328 0.36697 0.37384 0.38019 0.39021 0.39609 0.39723 0.40848 0.41698 0.43508 0.44617 0.45215 0.46157 0.47500 0.47810 0.47994 0.50424 0.51813 0.54959 0.55238 0.55780 0.58887 0.60270 0.62523 0.62894 0.63983 0.69802 0.70442 0.71231 0.71682 0.75239 0.79069 0.79921 0.83584 0.84650 0.87991 0.90063 0.90655 0.90889 0.92684 0.95030 0.97086 0.98488 1.00282 1.02001 1.02789 1.06792 1.07481 1.09069 1.09993 1.12757 1.13754 1.14058 1.17696 1.19112 1.25270 1.26546 1.32228 1.36488 1.38771 1.42965 1.46297 1.53116 1.57194 1.76575 22.26204 22.46275 22.54711 22.55570 22.56018 22.58137 22.60966 22.64170 22.64565 22.70691 22.75834 31.37177 31.53527 41.47585 41.58154 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 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 -0.238510 -0.238694 -0.164654 0.015242 -0.405058 -0.379148 -0.373927 -0.393405 -0.395869 0.498639 -0.347215 -0.347054 -0.383280 -0.382503 0.384393 0.229480 0.194781 0.208313 0.212032 0.213601 0.206029 0.212878 0.221615 0.221724 0.215923 0.227336 0.225038 0.281137 0.281157 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 O O N N C C C C C C C C C C C -0.238510 -0.238694 -0.164654 0.015242 0.019202 0.041197 0.045703 0.041089 0.041778 0.498639 -0.119880 -0.122017 -0.102144 -0.101346 0.384393 0.00000 -4.02619977e+00 6.62892536e-02 -2.76888184e-01 2.75711030e+02 -1.13455470e+00 1.36683983e+02 9.19703544e+00 -3.80279755e+00 7.88174307e+01 -26.2370 -19.5393 -4.1943 -0.0007 -0.0005 -0.0005 6.0410 47.6378 74.2752 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.1294 47.2775 74.2690 85.4161 133.8974 198.0569 225.0821 251.9285 272.2609 308.3815 379.7790 418.6419 420.9278 428.8992 450.2111 493.1573 513.4935 523.1847 609.0894 626.2641 662.4824 702.8750 730.0472 786.2004 799.9906 805.0987 824.7927 833.0640 845.2851 908.9052 918.1563 945.4228 976.4937 981.2355 986.6676 1014.5927 1049.2034 1085.7258 1102.0730 1118.3304 1122.6789 1131.4835 1154.9642 1190.2339 1223.1137 1232.7493 1252.1527 1263.4253 1275.6530 1306.1292 1332.7913 1336.1760 1342.6873 1345.6894 1353.3915 1365.8672 1385.2008 1398.7404 1454.9120 1456.5202 1463.3930 1464.4130 1470.5923 1484.7212 1510.0553 1570.2273 1620.7502 2927.6357 2933.1340 2973.3303 2989.8803 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