Gaussian 09 GINC-KIMIK2109 CBGUSER 000121218 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 225.0963609999999 0 1 AuxInfo=1/0/N:11,12,6,7,15,16,13,14,8,9,10,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,16.4/rA:32P4OOO1NCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s8;s3s9;s6;s7;s9;s10;s13;s14s15;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32161.inp" -scrdir="/scratch/" chk=000121218.chk nprocshared=8 mem=21GB #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 000121218 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 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 4 5 8 10 6 7 11 17 18 12 19 20 9 21 22 10 13 14 23 24 25 26 27 28 15 29 16 30 16 31 32 1.6245 1.6228 1.5065 1.655 1.4224 1.3703 1.4613 1.4615 1.5147 1.0973 1.0949 1.5147 1.0963 1.095 1.5032 1.0949 1.0948 1.4 1.4018 1.3957 1.0941 1.0956 1.0958 1.0937 1.0927 1.0965 1.3961 1.0874 1.3932 1.0866 1.3933 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 2 3 3 4 1 1 1 1 6 5 5 5 11 11 17 5 5 5 12 12 19 2 2 2 9 9 21 8 8 10 3 3 9 6 6 6 23 23 24 7 7 7 26 26 27 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 8 10 6 7 7 11 17 18 17 18 18 12 19 20 19 20 20 9 21 22 21 22 22 10 13 13 9 14 14 23 24 25 24 25 25 26 27 28 27 28 28 15 29 29 16 30 30 16 31 31 15 32 32 101.4708 111.4596 107.8327 111.4617 107.2594 116.2381 118.4283 121.5687 116.6161 116.6074 109.8007 111.4892 107.7558 113.4237 106.7432 111.7287 105.1911 111.4857 109.1849 112.243 108.6633 110.7569 104.1894 112.1665 108.9016 107.0343 110.116 110.0157 108.4933 122.2183 119.228 118.532 122.1444 116.8678 120.9792 112.7168 111.7326 109.5212 108.827 106.6026 107.1665 113.0805 112.9305 108.9375 108.8616 106.1173 106.4843 120.6483 120.2305 119.1209 119.8072 120.5272 119.665 120.0738 119.9359 119.9904 119.9451 120.028 120.0268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 7 7 7 1 1 1 6 6 6 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 2 2 21 21 22 22 8 8 13 13 8 8 10 10 3 3 9 9 9 9 29 29 10 10 30 30 13 13 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 3 3 3 5 5 5 5 5 5 8 8 8 10 10 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 8 8 10 10 10 6 7 6 7 6 7 9 21 22 9 14 11 17 18 11 17 18 12 19 20 12 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 13 10 13 10 13 3 14 3 14 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 -53.2523 -171.9974 59.2862 34.7207 153.4642 -78.25 65.9494 -161.6119 174.5338 -53.0274 -59.9961 72.4426 47.2656 -74.8776 168.0211 -13.0652 167.9901 -164.5295 -47.7116 68.3019 60.0024 176.8203 -67.1662 -75.4742 44.5976 159.6032 59.9982 -179.93 -64.9244 -75.1844 47.7377 166.3207 167.3839 -69.694 48.889 52.8985 175.8206 -65.5965 -70.5607 53.6223 171.7138 169.0606 -66.7565 51.335 55.1877 179.3707 -62.5378 -18.0859 163.6336 103.3633 -74.9172 -137.1029 44.6166 1.3198 -179.7782 179.6118 -1.4862 179.4726 -0.7206 1.1284 -179.0648 179.9309 -0.3703 0.9731 -179.3281 -0.2633 179.7257 179.9278 -0.0831 -0.0751 179.7709 -179.7765 0.0695 -0.2746 179.8793 179.7363 -0.1098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43748 LenC2= 8128 LenP2D= 26380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.62D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00251 0.00324 0.00433 0.00532 0.00618 0.00786 0.00909 0.01507 0.01727 0.02103 0.02154 0.02159 0.02164 0.02176 0.02188 0.02292 0.04475 0.04970 0.05227 0.05565 0.05646 0.05671 0.05759 0.05769 0.05842 0.07270 0.08629 0.09723 0.09823 0.11121 0.11663 0.12082 0.12895 0.13237 0.14069 0.15145 0.15650 0.15873 0.15958 0.15999 0.16013 0.16064 0.16087 0.16126 0.16260 0.16331 0.19083 0.20566 0.22018 0.22525 0.22708 0.23484 0.24164 0.24551 0.26094 0.26895 0.29966 0.31448 0.31609 0.32357 0.34054 0.34131 0.34157 0.34209 0.34248 0.34307 0.34336 0.34363 0.34383 0.34532 0.34691 0.35067 0.35152 0.35230 0.35269 0.35824 0.36665 0.39318 0.40434 0.41192 0.42068 0.42823 0.44206 0.45748 0.46277 0.46577 0.47982 0.50406 0.71924 RFO step: Lambda=-7.31017502D-08. 1 2 3 0.00154652 0.00000195 0.00000000 0.00000210 0.00000145 0.00000145 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.30101 3.39762 2.99627 3.22089 2.83223 2.69010 2.81028 2.80023 2.91324 2.08650 2.09284 2.91664 2.08906 2.09222 2.85873 2.09643 2.08170 2.68032 2.66954 2.65762 2.08852 2.08521 2.09001 2.08800 2.08472 2.09034 2.67270 2.07243 2.67131 2.06695 2.67417 2.06902 2.06975 1.72635 2.02656 1.85288 2.01568 1.80579 2.00318 2.09355 2.02112 2.08487 2.12277 2.07514 1.96953 1.88790 1.88206 1.91507 1.93218 1.87402 1.97911 1.89354 1.87697 1.92681 1.92845 1.85396 1.99103 1.87001 1.81419 1.92784 1.95187 1.90319 2.06761 2.14652 2.06819 2.06723 2.08652 2.12932 1.94887 1.92718 1.92148 1.89144 1.88198 1.89130 1.94141 1.92565 1.92434 1.88888 1.88189 1.90046 2.10077 2.08747 2.09490 2.07148 2.08348 2.12820 2.09500 2.09292 2.09524 2.10120 2.08669 2.09515 0.10593 -2.06167 1.97182 -0.85381 1.32147 -2.75801 2.37812 -0.79455 -2.09680 1.01371 0.11483 -3.05784 0.65024 -1.48916 2.78045 0.84480 -2.31305 -1.79017 0.33184 2.35347 1.38164 -2.77953 -0.75790 -1.68402 0.46331 2.46172 1.42666 -2.70919 -0.71078 -0.99765 1.10802 -3.08753 -3.10422 -0.99855 1.08908 1.11361 -3.06391 -0.97628 -1.03523 1.06125 -3.12207 3.11905 -1.06766 1.03221 1.07341 -3.11330 -1.01343 -0.81988 2.36723 1.28760 -1.80849 -2.87250 0.31460 0.04375 -3.08117 -3.14128 0.01699 3.06851 -0.06329 -0.02756 3.12383 -3.11741 0.03237 0.00733 -3.12608 0.01409 -3.13491 -3.13734 -0.00316 -0.02130 3.13845 3.11188 -0.01155 0.01086 3.13421 -3.12331 0.00004 0.00003 0.00003 -0.00006 -0.00005 0.00002 0.00004 -0.00009 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 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 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 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 0.00000 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 0.00011 0.00010 0.00000 -0.00004 0.00005 -0.00008 -0.00005 0.00002 -0.00006 0.00001 0.00003 0.00002 0.00003 -0.00005 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00036 0.00044 0.00034 -0.00032 -0.00005 -0.00022 -0.00002 0.00018 -0.00028 0.00015 0.00009 -0.00009 0.00010 -0.00007 -0.00004 0.00000 -0.00012 0.00007 0.00008 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0.00013 -0.00007 -0.00003 0.00007 0.00011 -0.00022 0.00003 0.00012 0.00001 0.00003 0.00004 -0.00002 0.00004 -0.00008 0.00000 0.00001 -0.00005 0.00005 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00007 0.00000 -0.00004 0.00002 0.00008 -0.00005 0.00000 0.00009 -0.00009 -0.00001 0.00008 -0.00020 0.00018 0.00002 -0.00003 -0.00006 0.00001 -0.00012 0.00003 0.00005 0.00003 -0.00001 -0.00005 0.00000 0.00017 -0.00009 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00004 -0.00004 0.00000 0.00011 0.00006 -0.00008 -0.00005 -0.00005 0.00001 -0.00005 0.00016 -0.00017 0.00010 -0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00021 -0.00013 -0.00019 0.00018 0.00008 0.00017 0.00018 -0.00009 0.00020 -0.00007 0.00022 -0.00006 0.00031 0.00045 0.00038 -0.00018 0.00002 -0.00107 -0.00113 -0.00121 -0.00080 -0.00086 -0.00094 0.00004 0.00002 -0.00003 -0.00023 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0.00009 0.00000 0.00024 0.00008 -0.00022 -0.00003 -0.00009 0.00002 -0.00020 0.00005 -0.00002 0.00005 0.00001 0.00011 -0.00004 0.00001 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00107 -0.00119 -0.00128 0.00025 -0.00014 -0.00014 -0.00073 -0.00008 -0.00072 -0.00007 -0.00054 0.00011 0.00148 0.00156 0.00144 0.00027 0.00030 -0.00221 -0.00236 -0.00244 -0.00283 -0.00298 -0.00306 -0.00018 -0.00012 -0.00014 0.00047 0.00053 0.00051 -0.00172 -0.00155 -0.00162 -0.00143 -0.00126 -0.00133 -0.00129 -0.00111 -0.00118 0.00010 0.00007 0.00023 0.00014 0.00011 0.00027 0.00014 0.00011 0.00027 -0.00092 -0.00098 -0.00094 -0.00100 -0.00080 -0.00087 0.00000 -0.00003 0.00007 0.00003 0.00007 0.00005 0.00001 -0.00001 -0.00009 -0.00006 -0.00006 -0.00003 -0.00003 -0.00005 -0.00001 -0.00003 0.00004 -0.00002 0.00001 -0.00005 0.00000 0.00007 0.00002 0.00009 3.30121 3.39785 2.99620 3.22082 2.83235 2.69013 2.81001 2.80027 2.91329 2.08652 2.09290 2.91670 2.08907 2.09221 2.85864 2.09642 2.08169 2.68028 2.66957 2.65763 2.08852 2.08521 2.09000 2.08801 2.08469 2.09032 2.67268 2.07243 2.67130 2.06695 2.67421 2.06903 2.06975 1.72632 2.02612 1.85333 2.01598 1.80550 2.00321 2.09328 2.02110 2.08513 2.12239 2.07527 1.96970 1.88761 1.88235 1.91502 1.93212 1.87396 1.97901 1.89349 1.87708 1.92694 1.92841 1.85392 1.99083 1.87012 1.81416 1.92781 1.95194 1.90327 2.06745 2.14663 2.06824 2.06714 2.08661 2.12932 1.94911 1.92726 1.92126 1.89141 1.88189 1.89131 1.94122 1.92570 1.92432 1.88893 1.88190 1.90056 2.10073 2.08748 2.09494 2.07145 2.08350 2.12821 2.09501 2.09294 2.09522 2.10123 2.08669 2.09513 0.10486 -2.06286 1.97054 -0.85356 1.32132 -2.75816 2.37739 -0.79463 -2.09752 1.01364 0.11429 -3.05773 0.65171 -1.48760 2.78189 0.84507 -2.31274 -1.79238 0.32948 2.35103 1.37881 -2.78251 -0.76096 -1.68420 0.46319 2.46159 1.42713 -2.70866 -0.71027 -0.99937 1.10647 -3.08915 -3.10566 -0.99981 1.08775 1.11232 -3.06502 -0.97746 -1.03513 1.06132 -3.12184 3.11919 -1.06754 1.03248 1.07355 -3.11319 -1.01316 -0.82080 2.36624 1.28666 -1.80949 -2.87330 0.31373 0.04375 -3.08120 -3.14121 0.01702 3.06858 -0.06324 -0.02755 3.12382 -3.11751 0.03230 0.00726 -3.12611 0.01406 -3.13496 -3.13735 -0.00319 -0.02126 3.13842 3.11190 -0.01161 0.01086 3.13428 -3.12329 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000014 0.009581 0.001546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.515973e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 4 5 8 10 6 7 11 17 18 12 19 20 9 21 22 10 13 14 23 24 25 26 27 28 15 29 16 30 16 31 32 1.7468 1.7979 1.5856 1.7044 1.4987 1.4235 1.4871 1.4818 1.5416 1.1041 1.1075 1.5434 1.1055 1.1072 1.5128 1.1094 1.1016 1.4184 1.4127 1.4064 1.1052 1.1034 1.106 1.1049 1.1032 1.1062 1.4143 1.0967 1.4136 1.0938 1.4151 1.0949 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 2 3 3 4 1 1 1 1 6 5 5 5 11 11 17 5 5 5 12 12 19 2 2 2 9 9 21 8 8 10 3 3 9 6 6 6 23 23 24 7 7 7 26 26 27 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 8 10 6 7 7 11 17 18 17 18 18 12 19 20 19 20 20 9 21 22 21 22 22 10 13 13 9 14 14 23 24 25 24 25 25 26 27 28 27 28 28 15 29 29 16 30 30 16 31 31 15 32 32 98.9123 116.1132 106.1622 115.4899 103.4644 114.774 119.9517 115.8019 119.4541 121.6259 118.8966 112.8457 108.1687 107.8343 109.7255 110.7059 107.3733 113.3948 108.4921 107.5424 110.3981 110.4923 106.2242 114.0776 107.1439 103.9456 110.4568 111.8337 109.0449 118.4652 122.9863 118.4987 118.4434 119.5488 122.0009 111.6622 110.4193 110.0924 108.3717 107.8294 108.3633 111.2348 110.3315 110.2563 108.2248 107.8242 108.8881 120.3653 119.6031 120.0292 118.6871 119.3744 121.9368 120.0349 119.9154 120.0483 120.3897 119.5586 120.0435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 7 7 7 1 1 1 6 6 6 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 2 2 21 21 22 22 8 8 13 13 8 8 10 10 3 3 9 9 9 9 29 29 10 10 30 30 13 13 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 2 2 2 3 3 3 5 5 5 5 5 5 8 8 8 10 10 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 8 8 10 10 10 6 7 6 7 6 7 9 21 22 9 14 11 17 18 11 17 18 12 19 20 12 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 13 10 13 10 13 3 14 3 14 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 6.0693 -118.1248 112.977 -48.9196 75.7144 -158.0225 136.2561 -45.5243 -120.138 58.0816 6.5791 -175.2013 37.2558 -85.3226 159.3078 48.4036 -132.5278 -102.5694 19.0131 134.8437 79.1622 -159.2553 -43.4247 -96.4874 26.5459 141.0463 81.7418 -155.2249 -40.7245 -57.161 63.4851 -176.9026 -177.8589 -57.2128 62.3995 63.805 -175.5489 -55.9366 -59.3141 60.805 -178.8814 178.7087 -61.1722 59.1414 61.5019 -178.3789 -58.0653 -46.9754 135.632 73.7739 -103.6187 -164.5821 18.0254 2.5066 -176.538 -179.982 0.9734 175.8124 -3.6261 -1.5793 178.9821 -178.6146 1.8545 0.4197 -179.1112 0.8076 -179.6172 -179.7563 -0.1811 -1.2205 179.8197 178.2978 -0.662 0.6222 179.5769 -178.9524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.0963609999999 AuxInfo=1/0/N:11,12,6,7,15,16,13,14,8,9,10,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,16.4/rA:32P4OOO1NCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s8;s3s9;s6;s7;s9;s10;s13;s14s15;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624549 0.000000 1.622777 2.514182 0.000000 1.506492 2.588319 2.586862 0.000000 1.654987 2.650444 2.639330 2.685708 0.000000 2.653537 3.214301 3.991177 3.259112 1.461281 0.000000 2.653587 3.976680 3.076214 3.364845 1.461490 2.391275 0.000000 2.619619 1.422378 2.932748 3.891327 3.149826 3.791393 4.402620 0.000000 2.985556 2.428232 2.424692 4.337058 3.556350 4.610520 4.432814 1.503229 0.000000 2.615268 2.816937 1.370346 3.823343 3.335456 4.663797 3.847423 2.542348 1.399954 0.000000 3.974897 4.430111 5.063478 4.728745 2.459956 1.514718 2.871536 4.630945 5.350648 5.510384 0.000000 3.276218 4.763461 3.904963 3.297770 2.460036 2.871475 1.514670 5.515548 5.674109 4.971311 3.486147 0.000000 4.381492 3.707608 3.681481 5.735454 4.784912 5.780218 5.557796 2.506536 1.401829 2.408270 6.299893 6.900581 0.000000 3.867259 4.203200 2.356827 4.931051 4.455031 5.858985 4.613857 3.823378 2.432980 1.395718 6.571134 5.717079 2.788346 0.000000 5.226547 4.845660 4.151528 6.528131 5.620998 6.779352 6.111212 3.797773 2.430960 2.782456 7.242301 7.454845 1.396106 2.412489 0.000000 5.020069 5.043763 3.638945 6.190969 5.485047 6.814145 5.706792 4.311798 2.808921 2.412901 7.363336 6.937567 2.416596 1.393172 1.393302 0.000000 2.763818 2.737732 4.211013 3.400117 2.077809 1.097265 3.331811 3.292955 4.409108 4.742085 2.110918 3.878024 5.537344 6.051259 6.690883 6.910501 0.000000 3.009726 3.761502 4.450206 3.085589 2.146225 1.094924 2.747340 4.611204 5.444716 5.348212 2.172838 2.609188 6.696802 6.529281 7.671878 7.600248 1.741405 0.000000 2.765601 4.138951 2.564117 3.550693 2.095414 3.343160 1.096264 4.452821 4.121280 3.263375 3.864489 2.135122 5.174689 3.774944 5.509582 4.910479 4.155524 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2.693900 0.000000 1.585558 2.829046 2.863605 0.000000 1.704420 2.759337 2.750399 2.771988 0.000000 2.758512 4.021014 3.892935 3.107426 1.487137 0.000000 2.783804 3.201220 3.275194 4.145016 1.481817 2.556778 0.000000 2.812801 1.498750 2.819058 3.956189 3.852810 5.257097 3.922292 0.000000 3.130356 2.526798 2.441633 3.999269 4.474962 5.801229 4.747596 1.512774 0.000000 2.736256 2.990022 1.423537 3.520665 4.031252 5.219256 4.468945 2.519047 1.418365 0.000000 3.699615 4.524600 5.152311 3.869027 2.523563 1.541619 3.295145 5.910174 6.711192 6.374791 0.000000 3.675313 4.334940 3.446880 5.014285 2.528665 3.329637 1.543419 4.718614 5.218736 4.662972 4.372821 0.000000 4.464961 3.737110 3.727087 5.106072 5.878754 7.180713 6.134133 2.571197 1.412658 2.432986 8.058247 6.552854 0.000000 3.899015 4.355191 2.445179 4.341720 5.169951 6.196695 5.666589 3.831272 2.470570 1.406350 7.463752 5.617730 2.838168 0.000000 5.267202 4.901490 4.228127 5.715164 6.721639 7.933639 7.062414 3.859762 2.452740 2.804706 8.959182 7.270194 1.414332 2.454527 0.000000 5.036819 5.147893 3.729477 5.391651 6.422279 7.507004 6.861235 4.346892 2.836810 2.425832 8.697373 6.864282 2.450802 1.413594 1.415112 0.000000 2.735972 4.251058 3.846923 2.543583 2.110612 1.104130 3.437847 5.496946 5.810320 5.095294 2.178232 4.080841 7.124197 5.908825 7.742073 7.213268 0.000000 3.552465 4.851289 4.296883 4.024429 2.108774 1.107485 2.696576 5.938564 6.417197 5.702918 2.193270 2.982766 7.813455 6.582915 8.491198 7.951899 1.782099 0.000000 2.813410 2.614529 3.210512 4.322592 2.111165 3.432351 1.105484 3.086776 4.107069 4.130283 4.019705 2.189433 5.429615 5.433268 6.480906 6.478498 4.216574 3.750578 0.000000 3.597737 3.879022 4.346654 4.791348 2.100134 2.673622 1.107154 4.725611 5.713655 5.532688 2.922156 2.191888 7.084182 6.755014 8.084041 7.938834 3.728586 2.734176 1.769693 0.000000 3.229788 2.111209 2.994289 4.624493 3.831466 5.310134 3.485246 1.109381 2.166174 2.923927 5.996058 4.111220 3.192381 4.216002 4.400076 4.806381 5.728017 5.831312 2.520698 4.276937 0.000000 3.662201 2.062894 3.885463 4.608218 4.699636 6.048814 4.749317 1.101587 2.177506 3.436695 6.498345 5.672409 2.718433 4.637316 4.124409 4.901787 6.297535 6.807871 3.830571 5.411496 1.800492 0.000000 4.171177 4.692975 5.533427 4.657681 2.791431 2.203613 3.047169 5.985041 6.962031 6.751120 1.105199 4.174120 8.320104 7.932544 9.317810 9.145828 3.108327 2.582602 3.714624 2.338687 5.905613 6.520515 0.000000 3.531635 4.139801 5.204528 3.464955 2.819950 2.186586 3.760860 5.611651 6.449786 6.266822 1.103445 5.032624 7.720233 7.388665 8.670004 8.524141 2.504427 3.106865 4.246111 3.501142 5.868797 6.062528 1.791032 0.000000 4.619679 5.578097 6.011972 4.552879 3.470534 2.184322 4.242275 6.975544 7.702324 7.268133 1.105988 5.127298 9.043898 8.265968 9.879902 9.533117 2.534214 2.509439 5.057496 3.809509 7.077476 7.573743 1.786951 1.791578 0.000000 4.143726 5.100509 4.012372 5.248914 2.809210 3.101813 2.199621 5.648852 6.060781 5.337098 4.195624 1.104924 7.412366 6.165114 8.038547 7.490814 3.811413 2.416188 3.113191 2.559598 5.140110 6.622787 4.078922 5.026825 4.743569 0.000000 3.465205 4.194353 2.719879 4.809854 2.805875 3.773459 2.186861 4.343063 4.551163 3.841518 5.018989 1.103187 5.825458 4.661588 6.401019 5.901648 4.287717 3.531381 2.540777 3.105884 3.777373 5.380501 4.993643 5.563590 5.794464 1.788942 0.000000 4.604241 4.971254 4.304172 6.023421 3.474580 4.280496 2.188129 5.168469 5.772070 5.370723 5.127377 1.106158 7.033765 6.329023 7.795065 7.482640 5.119031 3.884624 2.528131 2.523581 4.368713 6.039338 4.722553 5.804403 5.876481 1.786807 1.797409 0.000000 5.106299 4.043314 4.612409 5.757006 6.474067 7.808081 6.641831 2.796732 2.174612 3.429694 8.532942 7.190996 1.096685 3.934823 2.180710 3.444624 7.821441 8.498605 5.815690 7.503611 3.407280 2.501734 8.716909 8.113747 9.555029 8.115273 6.559078 7.583217 0.000000 4.170658 4.992856 2.660471 4.475644 5.259822 6.098668 5.828675 4.682759 3.450848 2.164078 7.477449 5.588884 3.931451 1.093780 3.456929 2.197815 5.716816 6.355070 5.793379 6.913292 4.985839 5.574552 8.015770 7.510587 8.175292 5.958816 4.600063 6.364880 5.028034 0.000000 6.317216 5.846237 5.323003 6.693931 7.793596 9.007438 8.114159 4.744982 3.442745 3.899570 9.999282 8.324697 2.177995 3.445301 1.094880 2.180125 8.800268 9.581886 7.485437 9.121544 5.279633 4.828885 10.352951 9.665474 10.924112 9.111441 7.450178 8.805560 2.509200 4.364589 0.000000 5.974831 6.211138 4.614668 6.199663 7.332266 8.333559 7.802171 5.441903 3.932073 3.419372 9.580624 7.689150 3.443264 2.173800 2.180392 1.095265 7.963292 8.722374 7.482119 8.892688 5.875195 5.981315 10.077472 9.432776 10.363169 8.241793 6.678752 8.310953 4.349431 2.532636 2.511704 0.000000 1.0138034 0.2783871 0.2727648 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= 196 196 197 197 197 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43748 LenC2= 7992 LenP2D= 25624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.50D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1048.87289347179 -1048.69382060215 0.179072869644 -1049.13215417391 -0.438333571761 -1049.34735404542 -0.215199871519 -1049.38412309435 -0.036769048929 -1049.38656633894 -0.002443244588 -1049.38703249246 -0.000466153516 -1049.38716149729 -0.000129004837 -1049.38717389718 -0.000012399881 -1049.38717641006 -0.000002512884 -1049.38722292299 -0.000046512931 -1049.38722304156 -0.000000118567 -1049.38722343494 -0.000000393381 -1049.38722367503 -0.000000240093 -1049.38722369639 -0.000000021358 -1049.38722369725 -0.000000000859 -1049.38722369745 -0.000000000205 -1049.38722369744 0.000000000012 -1049.38722369746 -0.000000000017 -1049.38722370 19 1.046576178056e+03 -5.150098745708e+03 1.710853246136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216664. IVT= 141414 IEndB= 141414 NGot= 2818572288 MDV= 2616415825 LenX= 2616415825 LenY= 2616375384 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.40055161e-01 7.65892063e-01 2.18980548e+00 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 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021341522 0.001387945 -0.009427612 0.001851857 0.042490287 -0.028527060 0.018764587 -0.046995393 0.007301621 -0.043388876 -0.028167573 -0.060403705 -0.010049901 0.007804688 0.045949357 0.003474698 0.030105598 -0.005774327 0.011010429 -0.021624749 0.004275993 0.016397614 0.013096074 0.010988847 0.003544046 0.010180792 0.004266618 0.023503496 -0.000043167 0.008362396 -0.007783017 0.004592056 0.007294183 -0.012600131 -0.017774094 0.005731972 0.002339795 0.002137523 0.000345688 0.001425785 -0.011238586 0.001121656 0.009890262 0.009172346 0.005521573 0.005369167 -0.008104231 0.002099934 0.002348416 0.005019257 -0.005738108 -0.006032892 -0.006013277 -0.002848855 0.006547780 -0.003035049 -0.001492824 -0.000457746 0.007519736 0.003514663 -0.003041769 0.005433968 0.008431227 0.000348292 0.004028433 -0.003618275 -0.002254289 -0.004660343 0.004244094 0.005512258 -0.000055981 0.001919692 -0.004598463 0.004804932 -0.000649834 -0.005381018 0.003903134 -0.000223758 0.002115234 0.001845053 -0.007189502 -0.001749703 -0.006173539 0.003700365 -0.000214951 0.006713141 -0.000775986 -0.004505669 -0.004065026 -0.002328373 0.005237989 0.002316738 0.002403073 0.003718244 -0.004600690 0.001525267 0.060403705 0.014143686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1049.43697863792 -1049.43701101010 -0.000032372184 -1049.43701055778 0.000000452323 -1049.43718546314 -0.000174905360 -1049.43718535432 0.000000108820 -1049.43718594719 -0.000000592872 -1049.43718627984 -0.000000332643 -1049.43718629843 -0.000000018597 -1049.43718630039 -0.000000001960 -1049.43718630054 -0.000000000146 -1049.43718630053 0.000000000013 -1049.43718630055 -0.000000000020 -1049.43718630 12 1.044828383877e+03 -5.041093291673e+03 1.657949539894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216664. IVT= 141414 IEndB= 141414 NGot= 2818572288 MDV= 2616415825 LenX= 2616415825 LenY= 2616375384 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.505828 -18.800034 -18.792719 -18.742910 -14.027282 -9.974131 -9.973642 -9.943880 -9.938095 -9.929366 -9.921676 -9.918845 -9.915574 -9.915205 -9.890105 -9.887903 -6.475199 -4.691832 -4.691592 -4.690502 -0.978396 -0.931068 -0.887840 -0.846092 -0.788496 -0.714101 -0.701267 -0.686361 -0.666284 -0.632619 -0.592728 -0.583647 -0.563331 -0.542213 -0.499849 -0.490476 -0.466430 -0.448320 -0.442295 -0.437442 -0.411219 -0.405684 -0.394754 -0.387988 -0.385146 -0.382063 -0.377105 -0.354804 -0.344845 -0.338777 -0.335585 -0.332751 -0.326746 -0.318294 -0.313707 -0.311889 -0.301079 -0.269519 -0.260751 -0.254782 -0.238195 -0.234932 -0.214053 -0.206668 -0.066592 -0.049107 -0.032000 0.002310 0.041762 0.059755 0.070680 0.079547 0.087916 0.092042 0.097288 0.101425 0.107426 0.115700 0.129687 0.134595 0.138093 0.141567 0.148236 0.153222 0.158815 0.160784 0.167831 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41.483115 41.508440 41.563222 166.588366 106.133447 29.116557 29.117573 29.118590 22.048082 15.955573 15.958667 15.959530 15.959871 15.953905 15.955222 15.956242 15.954472 15.956158 15.957185 15.957275 15.609061 14.671976 14.678780 14.674452 2.418524 2.693820 2.609479 2.073542 1.588443 1.651537 1.430857 1.726853 1.634548 1.713225 1.873726 1.380749 1.474130 1.616776 1.642299 1.585066 1.412021 1.372206 1.266179 1.203583 1.514929 1.367042 1.242376 1.243274 1.136089 1.634708 1.325314 1.681604 1.479306 1.372443 1.342400 1.501224 1.244295 1.812078 1.536784 1.144396 1.379264 2.067521 2.147831 2.073811 2.026227 1.492336 1.674234 1.914525 2.509157 1.585770 2.331776 2.646104 2.298285 1.897713 1.930095 1.640679 1.497189 1.152582 1.664568 1.284223 1.279134 1.445186 1.159396 1.297750 1.361651 1.281763 1.507742 1.317942 1.143165 1.291172 1.374538 1.275166 1.453089 1.307809 1.216654 1.216185 1.307869 1.336407 1.255446 1.299473 1.423098 1.226081 1.250584 1.537216 1.516463 1.245287 1.442701 1.474495 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 P O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.329736 -0.464921 -0.505979 -0.566993 -0.468157 -0.304132 -0.359486 -0.412120 0.256281 0.218475 -0.712128 -0.706587 -0.356500 -0.361320 -0.247576 -0.207331 0.230752 0.256900 0.248038 0.245595 0.238406 0.251903 0.228795 0.231642 0.230208 0.222628 0.282987 0.220471 0.238311 0.265191 0.236649 0.240264 0.00000 -9.97413 -9.97364 -9.94388 -9.93809 -9.92937 -9.92168 -9.91885 -9.91557 -9.91520 -9.89011 -9.88790 -6.47520 -4.69183 -4.69159 -4.69050 -0.97840 -0.93107 -0.88784 -0.84609 -0.78850 -0.71410 -0.70127 -0.68636 -0.66628 -0.63262 -0.59273 -0.58365 -0.56333 -0.54221 -0.49985 -0.49048 -0.46643 -0.44832 -0.44229 -0.43744 -0.41122 -0.40568 -0.39475 -0.38799 -0.38515 -0.38206 -0.37711 -0.35480 -0.34484 -0.33878 -0.33558 -0.33275 -0.32675 -0.31829 -0.31371 -0.31189 -0.30108 -0.26952 -0.26075 -0.25478 -0.23819 -0.23493 -0.21405 -0.20667 -0.06659 -0.04911 -0.03200 0.00231 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22.64906 22.66492 22.76734 31.47149 41.48312 41.50844 41.56322 166.58837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.50583 -18.80003 -18.79272 -18.74291 -14.02728 -9.97413 -9.97364 -9.94388 -9.93809 -9.92937 -9.92168 -9.91885 -9.91557 -9.91520 -9.89011 -9.88790 -6.47520 -4.69183 -4.69159 -4.69050 -0.97840 -0.93107 -0.88784 -0.84609 -0.78850 -0.71410 -0.70127 -0.68636 -0.66628 -0.63262 -0.59273 -0.58365 -0.56333 -0.54221 -0.49985 -0.49048 -0.46643 -0.44832 -0.44229 -0.43744 -0.41122 -0.40568 -0.39475 -0.38799 -0.38515 -0.38206 -0.37711 -0.35480 -0.34484 -0.33878 -0.33558 -0.33275 -0.32675 -0.31829 -0.31371 -0.31189 -0.30108 -0.26952 -0.26075 -0.25478 -0.23819 -0.23493 -0.21405 -0.20667 -0.06659 -0.04911 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74225 1.22732 0.95405 1.02742 1.02960 0.24811 1.82960 1.82817 1.83112 0.16578 0.16598 0.16451 0.55384 0.53683 0.58030 0.28454 0.31409 0.16992 1.13247 0.85930 0.94231 0.95163 1.08322 1.16787 1.13462 0.35292 0.45987 0.40354 1.13245 0.85926 0.94242 0.95540 0.99427 1.10250 1.29875 0.26802 0.44512 0.51626 1.13274 0.85901 0.97044 1.00350 1.20058 1.13266 0.97580 0.48241 0.45569 0.36499 1.15921 0.83122 0.80100 0.78344 0.91687 1.18452 0.96765 0.18721 0.48134 0.21342 1.17436 0.81430 0.73568 0.61388 0.79743 0.91946 0.90090 0.06309 0.12283 0.16754 1.17435 0.81425 0.73581 0.61541 0.95987 0.88248 0.77703 0.18937 0.06582 0.08585 1.17441 0.81409 0.74236 0.68415 0.76912 0.93687 0.87987 0.10978 0.18793 0.11241 1.17432 0.81402 0.75312 0.37402 0.91855 0.84936 0.84673 -0.08818 0.03069 0.03108 1.17445 0.81387 0.76974 0.34037 0.74702 0.88699 0.89623 -0.00785 0.08304 0.03390 1.17426 0.81439 0.72776 0.67077 0.90526 0.88464 0.91615 0.18672 0.15616 0.20269 1.17425 0.81439 0.72666 0.67646 0.93332 0.85344 0.92118 0.23607 0.10404 0.20484 1.17440 0.81407 0.75313 0.55295 0.90962 0.85259 0.84629 0.06306 0.21374 0.20921 1.17437 0.81408 0.75355 0.54310 0.91936 0.85622 0.84742 0.05053 0.20461 0.19149 1.17440 0.81419 0.75443 0.52378 0.93845 0.83553 0.83411 0.14852 0.10681 0.10442 1.17443 0.81417 0.75734 0.52531 0.91539 0.84166 0.84253 0.02106 0.14972 0.16274 0.51026 0.23422 0.51476 0.27264 0.51527 0.25331 0.51420 0.26613 0.51125 0.26482 0.51239 0.24340 0.51131 0.28266 0.50851 0.24946 0.50857 0.27452 0.51090 0.27744 0.50758 0.23964 0.50884 0.27931 0.51493 0.24928 0.51056 0.23128 0.51526 0.25324 0.51509 0.25120 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 P O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.346575 -0.487747 -0.514446 -0.577809 -0.525885 -0.309475 -0.300224 -0.410997 0.296289 0.262242 -0.638806 -0.644671 -0.389057 -0.354742 -0.234649 -0.204343 0.255527 0.212598 0.231419 0.219664 0.223924 0.244208 0.206029 0.242021 0.216910 0.211663 0.252780 0.211850 0.235787 0.258156 0.231498 0.233709 0.00000 3.53239312e-02 -8.53159154e-01 1.39210138e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0898 -2.1685 3.5384 4.1510 -80.6161 -108.8882 -102.1615 1.9467 -1.9786 7.6978 16.6059 -11.6663 -4.9396 1.9467 -1.9786 7.6978 43.0157 -69.1488 -33.1853 19.8309 -14.8206 -20.2186 16.1433 -31.4942 -17.5500 17.6353 -3897.8816 -911.2499 -790.1480 238.2931 135.2911 269.0052 16.7149 130.9441 24.1139 -860.0437 -828.6664 -280.3148 52.1592 40.7723 95.5315 0 -1049.4371863 4.312E-9 2.734E-5 12.3460521,-8.6736071,-3.6724449,1.4473476,-1.4710632,5.7230974 C01 [X(C11H16N1O3P1)] 0.0353239 -0.8531592 1.3921014 @ -0.000063755 -0.000019577 -0.000038651 0.000006181 0.000047819 0.000002372 -0.000022964 -0.000036691 0.000023842 0.000000965 -0.000009448 0.000064192 -0.000041015 0.000020537 -0.000153734 0.000080441 -0.000013992 0.000088356 0.000015540 0.000018157 0.000031396 0.000037135 -0.000010309 -0.000003687 -0.000049393 -0.000015352 -0.000012653 0.000045150 0.000018985 0.000016065 -0.000014050 0.000009492 0.000001338 0.000026174 -0.000041300 -0.000013467 0.000031378 -0.000003681 -0.000006903 0.000009240 -0.000014088 -0.000005207 -0.000002833 0.000014955 0.000018841 -0.000017535 -0.000011837 -0.000010362 0.000003034 -0.000001018 -0.000007710 -0.000013074 -0.000006600 -0.000013731 0.000002928 0.000020050 -0.000001038 -0.000007173 0.000001175 -0.000000015 -0.000004540 -0.000001554 -0.000003564 0.000004558 0.000002902 -0.000006904 -0.000005609 0.000009629 -0.000000438 -0.000000143 0.000003524 0.000005330 0.000007277 -0.000007410 -0.000002633 -0.000013018 0.000015178 0.000010375 -0.000008438 0.000009453 0.000011972 -0.000002849 0.000017422 0.000007649 -0.000001432 0.000001930 -0.000004303 -0.000004196 -0.000005904 0.000004071 0.000001441 -0.000004944 -0.000005236 0.000000577 -0.000007504 0.000004436 225.0963609999999 AuxInfo=1/0/N:11,12,6,7,15,16,13,14,8,9,10,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,16.4/rA:32P4OOO1NCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s8;s3s9;s6;s7;s9;s10;s13;s14s15;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000121218 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.0963609999999 0 1 AuxInfo=1/0/N:11,12,6,7,15,16,13,14,8,9,10,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,16.4/rA:32P4OOO1NCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s8;s3s9;s6;s7;s9;s10;s13;s14s15;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24691.inp" -scrdir="/scratch/" chk=000121218-Freq.chk nprocshared=12 mem=21GB #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 000121218 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 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000423 0.000090 0.073195 0.024649 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.333753e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1288.8782008253 200 460 200 64 64 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.0963609999999 AuxInfo=1/0/N:11,12,6,7,15,16,13,14,8,9,10,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,16.4/rA:32P4OOO1NCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s8;s3s9;s6;s7;s9;s10;s13;s14s15;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.746819 0.000000 1.797942 2.693900 0.000000 1.585558 2.829046 2.863605 0.000000 1.704420 2.759337 2.750398 2.771988 0.000000 2.758512 4.021015 3.892935 3.107426 1.487138 0.000000 2.783804 3.201219 3.275193 4.145015 1.481816 2.556778 0.000000 2.812801 1.498750 2.819058 3.956189 3.852809 5.257097 3.922291 0.000000 3.130356 2.526798 2.441634 3.999269 4.474962 5.801229 4.747596 1.512774 0.000000 2.736256 2.990022 1.423538 3.520665 4.031251 5.219256 4.468945 2.519047 1.418365 0.000000 3.699616 4.524600 5.152311 3.869027 2.523564 1.541619 3.295145 5.910174 6.711192 6.374791 0.000000 3.675313 4.334940 3.446880 5.014285 2.528665 3.329637 1.543419 4.718613 5.218736 4.662972 4.372821 0.000000 4.464960 3.737110 3.727087 5.106072 5.878754 7.180713 6.134133 2.571197 1.412658 2.432985 8.058247 6.552854 0.000000 3.899015 4.355191 2.445180 4.341720 5.169951 6.196695 5.666589 3.831272 2.470570 1.406350 7.463753 5.617731 2.838167 0.000000 5.267202 4.901491 4.228128 5.715164 6.721639 7.933639 7.062414 3.859763 2.452740 2.804707 8.959183 7.270195 1.414332 2.454527 0.000000 5.036819 5.147893 3.729477 5.391651 6.422279 7.507004 6.861234 4.346892 2.836810 2.425832 8.697373 6.864282 2.450801 1.413593 1.415112 0.000000 2.735972 4.251057 3.846922 2.543582 2.110612 1.104130 3.437847 5.496946 5.810320 5.095295 2.178231 4.080841 7.124196 5.908826 7.742074 7.213268 0.000000 3.552465 4.851289 4.296883 4.024428 2.108774 1.107485 2.696576 5.938564 6.417197 5.702919 2.193269 2.982766 7.813454 6.582915 8.491198 7.951899 1.782100 0.000000 2.813410 2.614529 3.210512 4.322592 2.111165 3.432351 1.105484 3.086776 4.107069 4.130283 4.019706 2.189433 5.429615 5.433268 6.480906 6.478498 4.216574 3.750578 0.000000 3.597737 3.879022 4.346653 4.791347 2.100134 2.673621 1.107154 4.725611 5.713655 5.532688 2.922157 2.191887 7.084182 6.755014 8.084042 7.938833 3.728586 2.734175 1.769693 0.000000 3.229788 2.111209 2.994290 4.624493 3.831466 5.310134 3.485245 1.109380 2.166174 2.923927 5.996059 4.111220 3.192381 4.216002 4.400077 4.806381 5.728017 5.831312 2.520698 4.276937 0.000000 3.662200 2.062893 3.885463 4.608218 4.699634 6.048814 4.749317 1.101587 2.177505 3.436694 6.498345 5.672409 2.718433 4.637316 4.124409 4.901787 6.297534 6.807870 3.830570 5.411495 1.800492 0.000000 4.171178 4.692975 5.533427 4.657680 2.791431 2.203612 3.047170 5.985041 6.962031 6.751120 1.105199 4.174120 8.320104 7.932545 9.317811 9.145829 3.108327 2.582601 3.714624 2.338688 5.905613 6.520515 0.000000 3.531635 4.139801 5.204527 3.464955 2.819951 2.186587 3.760860 5.611651 6.449785 6.266822 1.103445 5.032624 7.720232 7.388665 8.670004 8.524141 2.504427 3.106865 4.246111 3.501142 5.868797 6.062527 1.791032 0.000000 4.619679 5.578097 6.011972 4.552879 3.470535 2.184322 4.242275 6.975544 7.702324 7.268134 1.105988 5.127298 9.043898 8.265969 9.879903 9.533118 2.534214 2.509439 5.057497 3.809510 7.077476 7.573743 1.786951 1.791579 0.000000 4.143726 5.100509 4.012372 5.248913 2.809210 3.101813 2.199621 5.648852 6.060781 5.337099 4.195624 1.104924 7.412366 6.165114 8.038548 7.490814 3.811413 2.416187 3.113191 2.559597 5.140111 6.622787 4.078922 5.026825 4.743569 0.000000 3.465205 4.194353 2.719879 4.809854 2.805875 3.773460 2.186861 4.343063 4.551163 3.841518 5.018990 1.103188 5.825458 4.661588 6.401019 5.901648 4.287718 3.531382 2.540778 3.105884 3.777373 5.380501 4.993644 5.563591 5.794465 1.788942 0.000000 4.604242 4.971254 4.304172 6.023421 3.474580 4.280496 2.188130 5.168469 5.772070 5.370723 5.127378 1.106158 7.033764 6.329023 7.795065 7.482640 5.119031 3.884624 2.528132 2.523581 4.368713 6.039337 4.722554 5.804404 5.876482 1.786808 1.797409 0.000000 5.106299 4.043314 4.612409 5.757006 6.474066 7.808081 6.641831 2.796732 2.174611 3.429693 8.532942 7.190995 1.096685 3.934823 2.180710 3.444623 7.821440 8.498604 5.815690 7.503611 3.407279 2.501734 8.716909 8.113747 9.555029 8.115273 6.559078 7.583217 0.000000 4.170658 4.992856 2.660471 4.475643 5.259822 6.098668 5.828675 4.682759 3.450848 2.164078 7.477449 5.588885 3.931450 1.093780 3.456929 2.197814 5.716816 6.355070 5.793379 6.913292 4.985840 5.574552 8.015770 7.510587 8.175293 5.958817 4.600064 6.364880 5.028033 0.000000 6.317216 5.846237 5.323004 6.693932 7.793596 9.007438 8.114159 4.744982 3.442746 3.899570 9.999282 8.324698 2.177995 3.445301 1.094880 2.180125 8.800269 9.581886 7.485437 9.121544 5.279633 4.828885 10.352951 9.665474 10.924113 9.111442 7.450179 8.805561 2.509200 4.364589 0.000000 5.974831 6.211138 4.614668 6.199663 7.332266 8.333559 7.802171 5.441903 3.932073 3.419372 9.580624 7.689150 3.443264 2.173800 2.180392 1.095265 7.963292 8.722374 7.482119 8.892688 5.875196 5.981315 10.077473 9.432776 10.363170 8.241793 6.678751 8.310953 4.349431 2.532635 2.511704 0.000000 C11H16NO3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.0963609999999 AuxInfo=1/0/N:11,12,6,7,15,16,13,14,8,9,10,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,16.4/rA:32P4OOO1NCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s8;s3s9;s6;s7;s9;s10;s13;s14s15;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0138034 0.2783871 0.2727648 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43748 LenC2= 7992 LenP2D= 25624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.50D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1048.93116299030 -1048.55545248052 0.375710509777 -1049.01296725868 -0.457514778159 -1048.42308132103 0.589885937649 -1049.42570520899 -1.002623887957 -1049.43063973332 -0.004934524333 -1049.43667404116 -0.006034307836 -1049.43709411644 -0.000420075279 -1049.43715740688 -0.000063290446 -1049.43716975567 -0.000012348786 -1049.43710702724 0.000062728432 -1049.43709446873 0.000012558507 -1049.43710818641 -0.000013717680 -1049.43710855785 -0.000000371442 -1049.43710865262 -0.000000094770 -1049.43710865758 -0.000000004960 -1049.43710865799 -0.000000000405 -1049.43710865805 -0.000000000063 -1049.43710865805 -0.000000000004 -1049.43710866 19 1.044828840106e+03 -5.041094327120e+03 1.657950177531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206217796. IVT= 142546 IEndB= 142546 NGot= 2818572288 MDV= 2616414693 LenX= 2616414693 LenY= 2616374252 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084754. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 3.11D+02 7.54D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 7.17D+01 2.36D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 3.43D-01 6.51D-02. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 8.96D-05 6.68D-04. 63 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 1.46D-08 1.47D-05. 6 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 1.78D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 6.36D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 456 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.465 1.920 114.809 0.034 -0.587 140.921 336.639 8.811 206.295 -2.488 -0.617 288.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1628.800S 2017-08-28T04:04:08.000+02:00 -76.50581 -18.79999 -18.79273 -18.74290 -14.02724 -9.97412 -9.97364 -9.94388 -9.93809 -9.92936 -9.92168 -9.91884 -9.91557 -9.91520 -9.89010 -9.88791 -6.47519 -4.69182 -4.69158 -4.69049 -0.97839 -0.93106 -0.88783 -0.84608 -0.78850 -0.71410 -0.70126 -0.68636 -0.66628 -0.63262 -0.59272 -0.58365 -0.56333 -0.54221 -0.49985 -0.49047 -0.46643 -0.44832 -0.44229 -0.43744 -0.41121 -0.40568 -0.39475 -0.38799 -0.38515 -0.38205 -0.37710 -0.35480 -0.34484 -0.33877 -0.33558 -0.33275 -0.32675 -0.31829 -0.31370 -0.31189 -0.30108 -0.26951 -0.26075 -0.25477 -0.23819 -0.23493 -0.21405 -0.20665 -0.06659 -0.04911 -0.03197 0.00233 0.04178 0.05979 0.07069 0.07957 0.08792 0.09204 0.09729 0.10142 0.10743 0.11570 0.12969 0.13460 0.13810 0.14158 0.14824 0.15324 0.15882 0.16078 0.16783 0.17179 0.18173 0.18422 0.19179 0.19954 0.20895 0.20967 0.22212 0.23307 0.24383 0.24712 0.25774 0.26114 0.26612 0.27559 0.28420 0.29240 0.30252 0.30935 0.32940 0.33201 0.33400 0.34600 0.35355 0.36282 0.37191 0.37628 0.37971 0.38492 0.38771 0.39931 0.40207 0.41048 0.41885 0.43612 0.43926 0.45439 0.47465 0.47714 0.48573 0.50151 0.51971 0.53402 0.54881 0.59420 0.60488 0.61624 0.62769 0.63713 0.65082 0.67552 0.69531 0.70617 0.73490 0.76405 0.78505 0.79894 0.82063 0.84020 0.86428 0.88075 0.89637 0.90002 0.91927 0.92766 0.95054 0.95502 0.96102 0.97311 0.98857 1.00332 1.03259 1.05268 1.05723 1.07172 1.09362 1.09482 1.11531 1.12689 1.14179 1.15052 1.17325 1.18309 1.20453 1.23593 1.26777 1.28361 1.35790 1.40356 1.44801 1.58321 1.63529 1.77936 4.63014 4.71293 4.77476 6.22933 22.27730 22.48554 22.50917 22.53334 22.56571 22.57836 22.61806 22.64026 22.64907 22.66492 22.76734 31.47152 41.48312 41.50844 41.56325 166.58838 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 P O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.347016 -0.487895 -0.514592 -0.577950 -0.525896 -0.309479 -0.300253 -0.410725 0.295684 0.262764 -0.638916 -0.644663 -0.388999 -0.354787 -0.234692 -0.204285 0.255517 0.212599 0.231388 0.219672 0.223891 0.244190 0.206058 0.242020 0.216938 0.211662 0.252781 0.211838 0.235774 0.258148 0.231516 0.233675 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O N C C C C C C C C C C C 1.347016 -0.487895 -0.514592 -0.577950 -0.525896 0.158638 0.150806 0.057357 0.295684 0.262764 0.026100 0.031618 -0.153225 -0.096639 -0.003176 0.029390 0.00000 -5.09791500e-02 1.51054694e+00 6.18790062e-01 2.15464652e+02 1.91964664e+00 1.14809439e+02 3.37761364e-02 -5.86831091e-01 1.40920526e+02 -14.9309 -7.9040 -4.1930 -0.0011 -0.0008 0.0015 29.1558 34.1320 51.8995 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8561 34.0379 51.7964 62.9919 81.2366 112.8950 149.3800 165.7555 168.9268 202.8070 231.3999 242.2979 270.8480 279.1385 310.7176 315.3372 365.8150 386.5340 399.6785 437.7284 450.3214 490.5273 520.3135 548.5735 586.1068 616.9504 627.4759 686.5584 722.0184 759.7506 765.2322 771.9016 782.1509 843.3790 871.6754 914.4521 922.5609 926.9525 942.0316 973.7519 984.3607 1024.1781 1028.3473 1061.9022 1076.3237 1080.9188 1096.1771 1098.4027 1168.3522 1173.1876 1184.7901 1189.5677 1203.9277 1228.2010 1274.6611 1282.3127 1331.1046 1332.3316 1341.1586 1362.4104 1384.6573 1387.3045 1391.8335 1441.0936 1453.4199 1462.7993 1466.7237 1468.3329 1471.5198 1475.7305 1480.5308 1486.8093 1589.7341 1615.3299 2970.9064 2983.3163 2983.9524 2991.3177 2995.4145 3046.7051 3060.6329 3078.7491 3079.9773 3087.4912 3098.2288 3100.2650 3126.2241 3141.3278 3161.9572 3177.1176 3.3536 4.9946 2.9465 2.7663 3.5877 4.2879 3.1758 3.9847 2.7192 1.1512 1.5535 3.1714 6.6317 2.7126 2.8419 3.7026 5.9903 4.9692 3.8310 5.5201 3.7661 3.5507 4.3197 5.5968 4.9924 6.4713 8.6708 4.6652 3.2962 5.0116 1.3729 1.1726 1.1945 3.2607 1.6615 6.9246 2.1108 2.3465 1.4669 1.7894 1.3318 2.6451 2.0932 10.0176 2.1781 1.9680 2.1786 1.7310 1.1044 2.3259 1.4776 2.0331 1.9358 2.4496 1.3765 1.1902 1.3291 1.2648 1.2843 1.2861 1.2250 6.6127 1.2171 2.2769 1.1575 1.0661 1.0800 1.0528 2.2311 1.0604 1.0658 1.0592 6.7003 7.3110 1.0672 1.0364 1.0360 1.0625 1.0621 1.1012 1.0993 1.0989 1.0987 1.0968 1.1017 1.1015 1.0880 1.0893 1.0953 1.0987 0.0016 0.0034 0.0047 0.0065 0.0139 0.0322 0.0418 0.0645 0.0457 0.0279 0.0490 0.1097 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