Gaussian 09 GINC-KIMIK2024 CBGUSER 000149412 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.16719999999992 0 1 AuxInfo=1/0/N:11,10,3,16,14,15,12,13,7,8,5,6,9,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33NC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s2;s4s5;s4s6;s4;s1;s3;s9;s9;s12;s13;s14s15;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19091.inp" -scrdir="/scratch/" chk=000149412.chk nprocshared=4 mem=7GB #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 000149412 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 3 10 5 6 11 17 18 7 8 9 7 19 8 20 21 22 12 13 23 24 25 26 27 28 14 29 15 30 16 31 16 32 33 1.4105 1.4494 1.4494 1.3948 1.395 1.5165 1.0958 1.0977 1.3946 1.3947 1.447 1.3948 1.0842 1.3948 1.0854 1.0876 1.0875 1.3951 1.3949 1.0956 1.096 1.0957 1.0956 1.0935 1.0949 1.3949 1.0875 1.395 1.0874 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 1 11 11 17 7 7 8 2 2 7 2 2 8 4 4 5 4 4 6 4 4 12 1 1 1 23 23 24 3 3 3 26 26 27 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 10 10 5 6 6 11 17 18 17 18 18 8 9 9 7 19 19 8 20 20 5 21 21 6 22 22 12 13 13 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 120.4161 120.4211 119.1596 120.0232 119.9868 119.99 110.1397 112.7591 109.8456 111.8478 107.9146 104.057 120.0339 119.9851 119.981 120.0154 123.7046 116.2798 119.9977 122.8037 117.1985 119.976 120.9037 119.1203 119.9869 120.9182 119.0948 119.9895 120.0117 119.9988 111.1836 111.5593 111.2214 106.6841 109.6409 106.3386 110.8397 112.9509 110.0284 107.394 107.7437 107.6847 119.9984 120.9496 119.052 119.9951 120.9571 119.0479 120.0016 120.0069 119.9915 120.0002 120.0076 119.9923 120.006 120.0026 119.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 10 10 2 2 2 10 10 10 2 2 2 3 3 3 1 1 6 6 1 1 5 5 1 1 1 17 17 17 18 18 18 8 8 9 9 7 7 9 9 7 7 8 8 2 2 19 19 2 2 20 20 4 4 13 13 4 4 12 12 9 9 29 29 9 9 30 30 12 12 31 31 13 13 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 6 5 6 11 17 18 11 17 18 23 24 25 23 24 25 7 19 7 19 8 20 8 20 26 27 28 26 27 28 26 27 28 5 21 5 21 6 22 6 22 12 13 12 13 4 21 4 21 4 22 4 22 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 -0.652 179.3402 -179.9982 -0.006 -80.8948 44.8163 160.3753 98.4596 -135.8293 -20.2703 -62.1007 178.9403 60.3919 118.545 -0.4141 -118.9624 -179.9902 -0.1469 0.0176 179.8609 179.999 0.0671 -0.0089 -179.9407 -58.7222 61.8457 -177.7901 175.0515 -64.3806 55.9837 61.1836 -178.2485 -57.8842 0.0149 -179.9898 -179.9369 0.0583 -0.0062 179.9955 179.9456 -0.0526 -89.9685 90.0037 90.0797 -89.9482 -0.0206 179.984 -179.8753 0.1294 0.0032 -179.9985 179.9387 -0.063 179.9861 -0.0222 0.014 -179.9944 -179.9827 0.0166 -0.0106 179.9887 -0.0117 179.9914 179.9965 -0.0004 0.0049 179.9982 -179.9944 -0.0011 0.006 -179.9938 -179.9971 0.0031 -0.0026 179.9972 -179.9959 0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7606 LenP2D= 25213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.71D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00280 0.00341 0.00725 0.01053 0.01600 0.01937 0.01949 0.02069 0.02099 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02161 0.02161 0.02164 0.02170 0.02216 0.02246 0.04355 0.05407 0.05659 0.05714 0.07240 0.07464 0.09913 0.12888 0.13861 0.15706 0.15861 0.15943 0.15991 0.15997 0.15999 0.16000 0.16004 0.16012 0.16020 0.16074 0.16170 0.16349 0.16510 0.21709 0.22002 0.22020 0.22164 0.23176 0.23793 0.24454 0.24645 0.24919 0.25071 0.25383 0.30870 0.33338 0.34005 0.34076 0.34158 0.34168 0.34246 0.34332 0.34536 0.34998 0.35088 0.35106 0.35116 0.35269 0.35271 0.35277 0.35320 0.35525 0.37094 0.38750 0.39093 0.40812 0.41857 0.42144 0.43215 0.43763 0.45342 0.46258 0.46476 0.46489 0.46549 0.46948 0.48940 0.51250 0.54950 RFO step: Lambda=-1.12441049D-08. 1 2 0.00042158 0.00000025 0.00000032 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.65005 2.78738 2.77494 2.70697 2.70593 2.92597 2.09012 2.08985 2.68816 2.68619 2.81142 2.65479 2.06697 2.65619 2.06650 2.07196 2.07197 2.69209 2.69195 2.09457 2.08261 2.09777 2.08808 2.08609 2.09030 2.66617 2.07132 2.66626 2.07128 2.67330 2.07162 2.67320 2.07160 2.07058 2.12004 2.08928 2.06322 2.13191 2.11180 2.03944 1.99013 1.90716 1.88202 1.91921 1.91043 1.84929 2.03322 2.12541 2.12455 2.11332 2.10415 2.06568 2.11463 2.09942 2.06910 2.13344 2.08420 2.06519 2.13219 2.08436 2.06610 2.11441 2.11601 2.05276 1.94639 1.90653 1.96195 1.88066 1.88232 1.88322 1.93491 1.93621 1.92959 1.88390 1.88727 1.89028 2.11597 2.08419 2.08256 2.11599 2.08478 2.08195 2.10119 2.08802 2.09390 2.10118 2.08801 2.09392 2.07925 2.10192 2.10202 -0.07611 3.07473 -3.05862 0.09222 -1.41114 0.74423 2.74671 1.57367 -2.55414 -0.55166 -1.08244 3.12388 1.03405 2.21309 0.13621 -1.95362 -3.11598 0.01675 0.01673 -3.13372 3.11640 -0.03501 -0.01641 3.11536 -1.06288 1.03005 3.12749 3.07147 -1.11878 0.97866 1.04670 3.13963 -1.04611 -0.00367 -3.11600 -3.14017 0.03068 0.00400 -3.10174 3.14050 0.03476 -2.61459 0.52734 0.53236 -2.60890 -0.00699 3.10565 -3.13992 -0.02727 0.00633 3.11242 -3.12561 -0.01952 -3.13754 0.03666 0.00372 -3.10526 -3.13926 0.03546 0.00266 -3.10581 -0.00660 -3.13487 3.10241 -0.02586 -0.00623 -3.13448 3.10230 -0.02596 0.00299 -3.13841 3.13121 -0.01019 0.00334 -3.13845 3.13154 -0.01024 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00001 -0.00002 0.00001 0.00002 -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 0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00009 -0.00001 0.00002 0.00000 -0.00006 -0.00004 -0.00002 0.00006 0.00004 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00005 -0.00002 -0.00003 0.00004 0.00005 0.00001 -0.00007 0.00005 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00022 -0.00024 0.00011 0.00009 0.00035 0.00036 0.00036 0.00004 0.00005 0.00005 -0.00029 -0.00030 -0.00029 0.00001 0.00001 0.00002 -0.00007 -0.00008 -0.00005 -0.00007 0.00006 0.00011 0.00005 0.00010 0.00083 0.00082 0.00087 0.00087 0.00087 0.00092 0.00078 0.00078 0.00083 0.00003 0.00002 0.00004 0.00003 -0.00003 -0.00002 -0.00005 -0.00003 0.00004 -0.00001 0.00005 0.00000 0.00001 0.00003 0.00003 0.00004 0.00000 -0.00002 -0.00005 -0.00007 -0.00002 -0.00001 0.00002 0.00004 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00007 0.00002 -0.00002 0.00003 0.00000 -0.00006 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00002 -0.00001 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 0.00002 -0.00008 0.00006 0.00005 -0.00002 -0.00003 0.00005 0.00001 0.00007 -0.00005 -0.00003 -0.00005 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00005 0.00003 0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00006 0.00000 -0.00002 0.00004 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00013 0.00012 0.00016 0.00016 -0.00012 -0.00014 -0.00016 -0.00016 -0.00019 -0.00020 -0.00009 -0.00011 -0.00013 -0.00006 -0.00008 -0.00009 -0.00003 -0.00005 -0.00003 -0.00004 0.00001 0.00007 0.00001 0.00007 0.00038 0.00036 0.00040 0.00037 0.00035 0.00039 0.00047 0.00046 0.00049 0.00003 0.00006 -0.00003 -0.00001 -0.00005 -0.00012 0.00001 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0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00009 -0.00011 0.00027 0.00025 0.00023 0.00022 0.00021 -0.00013 -0.00014 -0.00015 -0.00038 -0.00042 -0.00042 -0.00004 -0.00007 -0.00007 -0.00010 -0.00013 -0.00008 -0.00011 0.00007 0.00019 0.00006 0.00017 0.00120 0.00118 0.00127 0.00124 0.00122 0.00131 0.00126 0.00123 0.00132 0.00006 0.00007 0.00001 0.00002 -0.00009 -0.00014 -0.00003 -0.00008 -0.00002 0.00009 -0.00008 0.00003 0.00002 0.00001 0.00005 0.00004 0.00003 0.00008 -0.00008 -0.00003 0.00004 -0.00002 -0.00007 -0.00012 -0.00004 -0.00005 0.00007 0.00005 0.00002 -0.00001 0.00007 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00005 0.00001 -0.00003 0.00002 -0.00003 0.00001 2.64994 2.78742 2.77496 2.70699 2.70593 2.92590 2.09012 2.08985 2.68818 2.68616 2.81143 2.65477 2.06698 2.65619 2.06651 2.07196 2.07197 2.69206 2.69195 2.09457 2.08260 2.09777 2.08809 2.08609 2.09031 2.66618 2.07132 2.66626 2.07128 2.67330 2.07162 2.67320 2.07160 2.07058 2.12008 2.08922 2.06319 2.13195 2.11180 2.03941 1.99011 1.90713 1.88207 1.91922 1.91044 1.84927 2.03321 2.12543 2.12453 2.11334 2.10415 2.06566 2.11465 2.09942 2.06907 2.13344 2.08422 2.06517 2.13220 2.08438 2.06607 2.11440 2.11603 2.05276 1.94638 1.90652 1.96193 1.88069 1.88230 1.88323 1.93481 1.93630 1.92962 1.88388 1.88725 1.89029 2.11598 2.08422 2.08254 2.11600 2.08480 2.08191 2.10119 2.08801 2.09391 2.10118 2.08800 2.09393 2.07924 2.10192 2.10203 -0.07620 3.07462 -3.05836 0.09246 -1.41091 0.74445 2.74691 1.57355 -2.55428 -0.55182 -1.08282 3.12346 1.03363 2.21305 0.13614 -1.95369 -3.11608 0.01663 0.01665 -3.13383 3.11648 -0.03482 -0.01636 3.11553 -1.06168 1.03123 3.12876 3.07271 -1.11756 0.97996 1.04795 3.14087 -1.04480 -0.00360 -3.11593 -3.14016 0.03070 0.00391 -3.10188 3.14047 0.03468 -2.61461 0.52742 0.53228 -2.60887 -0.00697 3.10566 -3.13987 -0.02723 0.00635 3.11250 -3.12569 -0.01954 -3.13751 0.03664 0.00366 -3.10538 -3.13929 0.03541 0.00273 -3.10576 -0.00658 -3.13488 3.10249 -0.02581 -0.00625 -3.13450 3.10229 -0.02596 0.00302 -3.13843 3.13127 -0.01018 0.00331 -3.13843 3.13151 -0.01023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000006 0.002837 0.000422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.973680e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 3 10 5 6 11 17 18 7 8 9 7 19 8 20 21 22 12 13 23 24 25 26 27 28 14 29 15 30 16 31 16 32 33 1.4023 1.475 1.4684 1.4325 1.4319 1.5484 1.106 1.1059 1.4225 1.4215 1.4877 1.4049 1.0938 1.4056 1.0935 1.0964 1.0964 1.4246 1.4245 1.1084 1.1021 1.1101 1.105 1.1039 1.1061 1.4109 1.0961 1.4109 1.0961 1.4147 1.0963 1.4146 1.0962 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 1 11 11 17 7 7 8 2 2 7 2 2 8 4 4 5 4 4 6 4 4 12 1 1 1 23 23 24 3 3 3 26 26 27 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 10 10 5 6 6 11 17 18 17 18 18 8 9 9 7 19 19 8 20 20 5 21 21 6 22 22 12 13 13 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 121.4694 119.7067 118.214 122.1496 120.997 116.8514 114.0259 109.2721 107.8321 109.9627 109.4598 105.9564 116.4949 121.7769 121.7275 121.0841 120.559 118.355 121.1594 120.2877 118.5506 122.237 119.4156 118.3269 122.1657 119.4249 118.3785 121.147 121.2383 117.6148 111.5199 109.2359 112.4112 107.7538 107.8488 107.9007 110.8623 110.9369 110.5576 107.9393 108.1325 108.3049 121.2363 119.4156 119.3221 121.2375 119.449 119.2867 120.3891 119.6349 119.9716 120.3889 119.6339 119.9727 119.132 120.4311 120.437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 10 10 2 2 2 10 10 10 2 2 2 3 3 3 1 1 6 6 1 1 5 5 1 1 1 17 17 17 18 18 18 8 8 9 9 7 7 9 9 7 7 8 8 2 2 19 19 2 2 20 20 4 4 13 13 4 4 12 12 9 9 29 29 9 9 30 30 12 12 31 31 13 13 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 6 5 6 11 17 18 11 17 18 23 24 25 23 24 25 7 19 7 19 8 20 8 20 26 27 28 26 27 28 26 27 28 5 21 5 21 6 22 6 22 12 13 12 13 4 21 4 21 4 22 4 22 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 -4.3605 176.1692 -175.2462 5.2835 -80.8525 42.6413 157.3748 90.1647 -146.3415 -31.608 -62.019 178.9849 59.2464 126.8006 7.8045 -111.934 -178.5324 0.9598 0.9586 -179.5491 178.5568 -2.0058 -0.9405 178.4969 -60.8986 59.0176 179.192 175.9822 -64.1016 56.0729 59.9714 179.8876 -59.9379 -0.2101 -178.5339 -179.9182 1.758 0.2292 -177.7164 179.9375 1.9919 -149.8053 30.2141 30.5019 -149.4788 -0.4007 177.9406 -179.9039 -1.5626 0.3624 178.3287 -179.0845 -1.1182 -179.768 2.1003 0.2133 -177.9184 -179.8661 2.0316 0.1526 -177.9497 -0.3781 -179.6149 177.7553 -1.4815 -0.3568 -179.5925 177.7485 -1.4872 0.1712 -179.8177 179.4054 -0.5836 0.1912 -179.8199 179.4243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:11,10,3,16,14,15,12,13,7,8,5,6,9,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33NC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s2;s4s5;s4s6;s4;s1;s3;s9;s9;s12;s13;s14s15;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.410487 0.000000 1.449445 2.482026 0.000000 4.199850 2.789363 5.089707 0.000000 2.429776 1.394834 2.842562 2.415419 0.000000 2.429470 1.394996 3.757250 2.415658 2.415942 0.000000 3.705483 2.416108 4.237280 1.394592 1.394830 2.789862 0.000000 3.705176 2.416035 4.898031 1.394712 2.789571 1.394834 2.416020 0.000000 5.646851 4.236365 6.502154 1.447001 3.739220 3.739366 2.460847 2.460900 0.000000 1.449382 2.482032 2.499760 5.089434 3.757395 2.841906 4.898128 4.236637 6.501797 0.000000 2.431975 3.189307 1.516548 5.505251 3.296170 4.421588 4.575514 5.442426 6.846940 3.366028 0.000000 6.458821 5.080000 7.291409 2.461296 4.567800 4.568488 3.315168 3.316057 1.395050 7.289019 7.827852 0.000000 6.457858 5.079211 7.285924 2.461422 4.567535 4.567391 3.315612 3.315220 1.394877 7.287754 7.373769 2.416133 0.000000 7.833344 6.443321 8.651994 3.739827 5.884562 5.885212 4.567534 4.568327 2.416133 8.649961 9.119245 1.394882 2.789870 0.000000 7.832618 6.442760 8.647431 3.739942 5.884396 5.884429 4.567879 4.567780 2.416025 8.648974 8.732658 2.789761 1.394978 2.415944 0.000000 8.436614 7.026128 9.255368 4.236765 6.442626 6.443014 5.079266 5.079674 2.789763 9.255146 9.521084 2.415879 2.416102 1.394713 1.394894 0.000000 2.128476 2.729774 1.095754 4.994618 2.651267 4.077435 3.972143 5.037256 6.336687 3.333418 2.176562 6.983940 7.218035 8.327275 8.524593 9.015989 0.000000 2.094285 3.368032 1.097671 6.067888 3.885970 4.508781 5.276440 5.750537 7.494391 2.570704 2.128122 8.224675 8.321454 9.602303 9.685383 10.260738 1.729115 0.000000 2.720997 2.190742 2.538836 3.371424 1.084183 3.421851 2.111899 3.872113 4.572053 4.164589 2.846646 5.333833 5.334769 6.599400 6.600188 7.148909 2.084886 3.578192 0.000000 2.705748 2.182852 4.149744 3.379610 3.417597 1.085438 3.874364 2.123150 4.583092 2.520654 4.862678 5.346527 5.345613 6.613195 6.612536 7.162647 4.642205 4.699963 4.353486 0.000000 4.573522 3.395680 4.852124 2.164665 2.145911 3.877372 1.087603 3.407562 2.695434 5.859186 5.055384 3.385034 3.386295 4.455759 4.456714 4.904557 4.420342 5.902063 2.404235 4.961966 0.000000 4.572853 3.395391 5.858740 2.164823 3.876954 2.145538 3.407522 1.087479 2.695673 4.850984 6.408597 3.386796 3.385750 4.457447 4.456719 4.905541 6.056525 6.646164 4.959590 2.419802 4.316437 0.000000 2.109160 2.812658 3.223594 5.144999 4.120957 2.849936 5.124908 4.171785 6.498531 1.095564 4.323454 7.114209 7.413167 8.468460 8.721179 9.188940 3.830420 3.218974 4.641287 2.341248 6.122667 4.653399 0.000000 2.114093 3.403474 2.570212 6.112790 4.543668 3.926479 5.791304 5.320767 7.541278 1.096006 3.361150 8.323744 8.316988 9.695227 9.689507 10.310021 3.481472 2.193288 4.743778 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15903 0.83123 0.80426 0.69988 0.93976 0.98322 1.19334 0.06089 0.10026 0.37847 1.17437 0.81403 0.76828 0.27874 0.83441 0.93681 0.82682 -0.10725 -0.12094 0.13327 1.17426 0.81427 0.73494 0.61449 0.90066 0.84667 0.91297 0.17892 0.09772 0.14007 1.17422 0.81385 0.75058 0.40259 0.92127 0.90833 0.83086 -0.13205 -0.13918 0.16611 1.17425 0.81406 0.74660 0.50439 0.93352 0.90747 0.82522 0.06208 0.13561 0.25144 1.17425 0.81406 0.74488 0.52314 0.92973 0.90993 0.82575 0.03622 0.15738 0.25794 1.17436 0.81392 0.75043 0.55258 0.92903 0.91199 0.78776 0.09451 0.19248 0.23616 1.17436 0.81393 0.75091 0.54781 0.93095 0.90964 0.78779 0.10404 0.16909 0.23573 1.17430 0.81377 0.75738 0.41179 0.93542 0.79432 0.90590 -0.13723 0.16600 -0.10814 1.17421 0.81437 0.73438 0.69905 0.91893 0.85110 0.94036 0.21008 0.13086 0.20665 1.17421 0.81433 0.72804 0.66591 0.93218 0.90052 0.89650 0.24311 0.16677 0.15961 1.17437 0.81397 0.75364 0.52715 0.92720 0.79161 0.91218 0.06250 0.24011 0.20019 1.17437 0.81397 0.75367 0.52696 0.92928 0.79043 0.91138 0.07803 0.23102 0.19398 1.17438 0.81411 0.75603 0.50421 0.93057 0.78315 0.91078 0.02504 0.21649 0.11361 1.17438 0.81411 0.75601 0.50433 0.92889 0.78409 0.91138 0.00803 0.22680 0.12051 1.17438 0.81414 0.75469 0.51741 0.94290 0.78753 0.89638 0.14590 0.20512 0.01172 0.52059 0.25251 0.51989 0.26198 0.52218 0.23800 0.52146 0.23391 0.52011 0.23359 0.52000 0.23417 0.51681 0.25036 0.51576 0.25858 0.51714 0.25098 0.51419 0.26336 0.51522 0.23467 0.51482 0.27474 0.51935 0.23024 0.51938 0.23038 0.52130 0.24979 0.52131 0.24984 0.52110 0.24868 2.5849 -0.1481 0.0136 2.5892 -76.8561 -92.9062 -93.9465 -1.6040 0.3570 0.7609 11.0469 -5.0033 -6.0436 -1.6040 0.3570 0.7609 1.2052 -8.8248 2.1875 5.4526 -5.9810 5.1853 -24.9638 0.1135 0.1895 16.9312 -5391.3988 -664.6964 -402.5540 -75.4444 22.7128 -21.6871 18.3476 9.6663 -16.1175 -1133.2940 -1036.3306 -178.1281 -20.2183 10.4567 -5.6479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:11,10,3,16,14,15,12,13,7,8,5,6,9,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33NC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s2;s4s5;s4s6;s4;s1;s3;s9;s9;s12;s13;s14s15;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.402346 0.000000 1.475016 2.510363 0.000000 4.305467 2.903342 5.237236 0.000000 2.481219 1.432469 2.936483 2.475717 0.000000 2.466822 1.431916 3.825926 2.474601 2.440347 0.000000 3.761200 2.470543 4.341275 1.422515 1.404854 2.805618 0.000000 3.753007 2.471620 4.981699 1.421472 2.807297 1.405596 2.418324 0.000000 5.793167 4.391081 6.692365 1.487741 3.840769 3.839722 2.542813 2.541299 0.000000 1.468435 2.482708 2.525858 5.185938 3.813951 2.870190 4.951850 4.275459 6.636975 0.000000 2.536301 3.308214 1.548358 5.749760 3.485376 4.567070 4.782732 5.613866 7.136740 3.394544 0.000000 6.637328 5.270249 7.691043 2.536791 4.972145 4.424614 3.786886 3.039993 1.424591 7.282034 8.275459 0.000000 6.650005 5.273077 7.341526 2.537869 4.426048 4.970930 3.042122 3.785130 1.424520 7.637874 7.574282 2.437218 0.000000 8.029683 6.651404 9.044278 3.835162 6.251706 5.823667 4.973733 4.428707 2.470750 8.686744 9.571499 1.410879 2.817086 0.000000 8.040198 6.653685 8.748248 3.835915 5.825631 6.250017 4.431531 4.971267 2.470741 8.988053 8.971996 2.817095 1.410922 2.439416 0.000000 8.658391 7.256347 9.523633 4.353008 6.620953 6.618910 5.244145 5.241202 2.865268 9.463321 9.891263 2.451765 2.451753 1.414652 1.414597 0.000000 2.115640 2.701747 1.106045 5.069920 2.656898 4.100107 3.997221 5.064731 6.454854 3.381728 2.188631 7.493619 7.018944 8.802615 8.400492 9.213551 0.000000 2.097081 3.368153 1.105903 6.184794 3.956287 4.549148 5.353941 5.802906 7.653138 2.598443 2.182051 8.569639 8.373281 9.944513 9.775019 10.496754 1.766034 0.000000 2.745861 2.200357 2.606243 3.448168 1.093792 3.445388 2.151645 3.900525 4.694129 4.203248 3.011783 5.898730 5.059297 7.114003 6.433185 7.352447 2.056653 3.631825 0.000000 2.718144 2.196743 4.187344 3.448353 3.443408 1.093544 3.898625 2.154249 4.695118 2.516760 4.958782 5.062596 5.897204 6.435308 7.112411 7.352400 4.657419 4.711347 4.371453 0.000000 4.631820 3.450155 4.958976 2.181232 2.153499 3.901644 1.096433 3.419762 2.762101 5.919895 5.274287 4.088300 2.766180 5.062660 4.067317 5.064039 4.440773 5.984937 2.444734 4.994834 0.000000 4.619874 3.451289 5.940826 2.180400 3.903119 2.154734 3.419831 1.096438 2.760283 4.882019 6.567443 2.765430 4.084224 4.064424 5.057534 5.059333 6.094886 6.696997 4.996438 2.449446 4.339337 0.000000 2.139847 2.823660 3.312905 5.224846 4.199792 2.840686 5.187595 4.176013 6.612898 1.108399 4.402585 7.063798 7.753036 8.464132 9.048126 9.372185 3.965957 3.288798 4.722396 2.271272 6.198070 4.638433 0.000000 2.106466 3.388781 2.547032 6.206187 4.585902 3.955964 5.836001 5.360812 7.674756 1.102070 3.332810 8.357787 8.626773 9.764665 9.996570 10.517987 3.499318 2.180982 4.761730 3.604679 6.735271 5.983797 1.785516 0.000000 2.152106 2.819389 3.231407 5.226818 4.158862 2.885359 5.158331 4.210396 6.616892 1.110093 3.684040 7.240660 7.597271 8.613476 8.917202 9.378260 4.162423 3.447463 4.659231 2.361174 6.163243 4.682043 1.793075 1.788556 0.000000 2.826993 3.739337 2.199300 6.259997 4.212661 4.786622 5.473288 5.923266 7.658143 3.215128 1.104963 8.731643 8.161581 10.043205 9.552378 10.421201 3.109391 2.532438 3.940511 4.966833 6.074003 6.769312 4.309676 3.011233 3.262119 0.000000 2.813670 3.105925 2.199454 5.105445 2.978022 4.310866 4.104568 5.146085 6.404859 3.853387 1.103912 7.624512 6.708652 8.859827 8.085086 9.072473 2.567468 3.105215 2.528942 4.868890 4.514958 6.117548 4.826581 4.062389 3.974430 1.786329 0.000000 3.480819 4.270243 2.196313 6.613237 4.244692 5.596121 5.513890 6.602446 7.958808 4.333173 1.106142 9.149550 8.287368 10.416224 9.666932 10.657976 2.511560 2.528231 3.539271 6.021690 5.844267 7.591439 5.306023 4.091287 4.705976 1.790323 1.791422 0.000000 6.363598 5.077316 7.538799 2.751234 5.050752 4.053723 4.076815 2.761482 2.182818 6.836469 8.266792 1.096093 3.434377 2.169483 3.912708 3.438907 7.410462 8.323275 6.049045 4.516066 4.591629 2.256149 6.474619 7.916896 6.816811 8.660743 7.736436 9.189422 0.000000 6.388027 5.083248 6.895826 2.753599 4.055411 5.050521 2.763544 4.076257 2.183103 7.491183 6.962498 3.434601 1.096074 3.912676 2.169122 3.438621 6.545827 7.966976 4.510285 6.046554 2.253230 4.587967 7.752458 8.411539 7.461108 7.593723 6.029560 7.593253 4.347434 0.000000 8.748437 7.405206 9.839852 4.708559 7.133057 6.458316 5.915712 5.089678 3.458050 9.289367 10.446500 2.173000 3.913292 1.096254 3.435559 2.180023 9.624377 10.688141 8.033968 6.942728 6.071739 4.549789 8.960314 10.375209 9.208354 10.880729 9.784822 11.321326 2.489846 5.008919 0.000000 8.765625 7.408821 9.352058 4.709613 6.460350 7.131326 5.092519 5.913246 3.458011 9.785276 9.450334 3.913291 2.173021 3.435567 1.096244 2.179978 8.964536 10.407422 6.939397 8.031166 4.551848 6.065929 9.924420 10.760353 9.706139 10.060030 8.504591 10.068115 5.008941 2.489270 4.345892 0.000000 9.754083 8.352049 10.611169 5.448710 7.700636 7.698383 6.315481 6.312306 3.960970 10.549681 10.959645 3.445823 3.445860 2.184489 2.184503 1.095702 10.283933 11.587005 8.405056 8.404746 6.072404 6.067237 10.442447 11.608119 10.449012 11.491059 10.121201 11.711054 4.343528 4.343211 2.517306 2.517363 0.000000 1.6558525 0.2157081 0.1955380 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7565 LenP2D= 24894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.94D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 189 189 189 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -635.360287012928 -635.470518954291 -0.110231941363 -635.634916820144 -0.164397865853 -635.629035509381 0.005881310763 -635.647756095667 -0.018720586286 -635.648275647867 -0.000519552200 -635.648300118119 -0.000024470252 -635.648306900763 -0.000006782644 -635.648252245394 0.000054655369 -635.648252438800 -0.000000193406 -635.648252520095 -0.000000081295 -635.648252566259 -0.000000046164 -635.648252574470 -0.000000008211 -635.648252574771 -0.000000000301 -635.648252574836 -0.000000000066 -635.648252574853 -0.000000000016 -635.648252575 16 6.332885173048e+02 -3.479576622123e+03 1.208997266747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01699427e+00 -5.82594261e-02 5.34801751e-03 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009029547 -0.004728186 0.009654431 0.045047358 -0.003795558 0.000435645 0.007424526 -0.000513707 -0.002110938 0.000865373 -0.000675042 -0.000354260 -0.013411157 0.020390194 0.008174819 -0.011279500 -0.018085486 -0.008386869 0.007814048 0.004808384 0.002895186 0.006240225 -0.006241875 -0.002288029 -0.005389086 0.000306885 -0.000013779 0.002408771 -0.000550271 -0.001081172 0.006242357 0.014513684 -0.003482027 -0.004610789 -0.004477526 0.011265341 -0.003736904 0.005035012 -0.011470816 -0.006505682 -0.003263329 0.008728691 -0.005693320 0.004071866 -0.008841379 -0.014010366 0.001011787 -0.000427996 -0.007002375 0.002752240 0.004716928 0.004281736 -0.005553290 0.000887418 0.007394065 0.002029667 0.000989516 0.006092307 -0.002784921 -0.000783178 -0.004344383 0.003422888 0.001257634 -0.004872441 -0.002908893 -0.001359869 -0.003053472 -0.009623896 0.001942597 0.003918746 0.004247644 0.001936653 -0.002787596 -0.005338131 -0.007894774 0.002727182 -0.003114077 -0.004325641 -0.006359277 0.001140981 -0.000798041 0.004811950 0.007731822 0.000832663 0.005381856 -0.001607550 0.003041446 0.005687202 0.000856446 -0.002882748 -0.003861723 -0.002060819 0.005452216 -0.003344927 0.002538830 -0.005583032 -0.007045156 0.000464227 -0.000126639 0.045047358 0.007580788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -635.669020672065 -635.669032246045 -0.000011573980 -635.669032248042 -0.000000001997 -635.669032256863 -0.000000008821 -635.669032261867 -0.000000005004 -635.669032262243 -0.000000000375 -635.669032262253 -0.000000000010 -635.669032262271 -0.000000000018 -635.669032262 8 6.322303382999e+02 -3.441487149047e+03 1.190479008710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.017979 -9.940323 -9.936793 -9.928663 -9.905521 -9.896106 -9.896066 -9.895637 -9.894540 -9.894462 -9.894231 -9.892701 -9.892620 -9.892453 -9.891407 -9.890521 -0.864256 -0.773397 -0.753243 -0.699309 -0.687483 -0.666837 -0.660180 -0.650174 -0.613572 -0.575443 -0.547511 -0.533078 -0.520908 -0.503198 -0.475442 -0.453937 -0.436580 -0.416625 -0.404939 -0.401230 -0.392221 -0.381839 -0.377370 -0.369546 -0.365437 -0.360225 -0.354561 -0.345440 -0.334581 -0.325835 -0.322449 -0.311193 -0.306305 -0.295996 -0.290016 -0.278283 -0.254646 -0.216416 -0.214392 -0.209748 -0.154407 -0.043039 -0.030878 -0.022644 0.012013 0.075263 0.080514 0.088712 0.099326 0.101971 0.105959 0.109091 0.125157 0.129202 0.133412 0.140184 0.141664 0.150004 0.151538 0.157494 0.158934 0.167543 0.178336 0.190541 0.196427 0.204930 0.207822 0.216829 0.221626 0.226013 0.228396 0.230931 0.237111 0.254789 0.255796 0.270851 0.277320 0.284156 0.290006 0.307735 0.309808 0.322237 0.329126 0.331506 0.341000 0.346598 0.353556 0.355995 0.358001 0.366124 0.375497 0.378580 0.386255 0.390031 0.393720 0.397242 0.402536 0.408631 0.416654 0.427594 0.437311 0.440691 0.443554 0.448722 0.455939 0.463769 0.475682 0.477399 0.497837 0.506072 0.510033 0.534543 0.550335 0.558638 0.575607 0.602034 0.630117 0.634654 0.639792 0.641759 0.659580 0.673499 0.673584 0.700595 0.719671 0.782898 0.808783 0.816079 0.826188 0.860804 0.891112 0.912452 0.936692 0.942049 0.954539 0.964976 0.987114 0.996471 1.005220 1.030077 1.044171 1.062996 1.073711 1.077603 1.085034 1.098390 1.106972 1.122928 1.138973 1.150653 1.178348 1.187989 1.217151 1.230833 1.269407 1.316992 1.323637 1.359673 1.405198 1.489832 1.494066 1.561911 22.282399 22.449987 22.514566 22.555088 22.562329 22.566386 22.589449 22.622285 22.629977 22.644264 22.691696 22.733158 22.753996 22.783460 22.812281 31.560969 22.047252 15.957207 15.959350 15.957727 15.954575 15.955897 15.955649 15.953752 15.954293 15.956284 15.954554 15.954512 15.954753 15.954450 15.954391 15.957164 1.809836 1.488547 1.507946 1.506229 1.503471 1.572509 1.614577 1.613056 1.548806 1.482840 1.398996 1.533728 1.501381 1.404893 1.064239 1.128514 1.271358 1.371126 1.100134 1.117709 1.339602 1.303304 1.144590 1.325876 1.212100 1.209511 1.212477 1.191173 1.211195 1.091940 1.300191 1.058673 1.073894 1.326958 1.503834 1.407740 1.218215 1.124985 1.137560 1.271581 1.528068 1.461142 1.325386 1.400523 1.568559 1.341003 1.196869 1.225996 1.143810 1.310107 1.350798 1.120497 1.303295 1.259795 1.495405 1.316573 1.175916 1.265141 1.208634 1.079059 1.094060 1.126108 1.177804 1.037104 1.411623 1.400889 1.382593 1.066420 1.522469 1.182257 1.037683 1.087806 1.339757 1.202354 1.404314 1.315424 1.497539 1.492363 1.438929 1.467717 1.722063 2.073188 1.610415 1.719456 1.423856 1.411833 1.403631 1.961749 1.679674 1.567327 1.743030 1.676400 1.538507 1.550534 1.669517 1.714551 1.842210 2.086938 1.683479 1.975481 2.327160 2.055876 1.736577 1.898835 1.966446 2.255721 2.378032 1.687181 1.846425 1.661579 1.754692 1.914490 1.997330 1.921903 2.280666 2.357997 1.995464 2.910924 2.457399 2.730039 3.040496 1.956342 2.349951 2.279775 2.493798 2.176292 2.357233 2.368818 2.466879 2.890178 2.949809 2.897785 2.825965 2.977587 2.891298 2.952647 2.863810 2.930914 2.941908 2.708944 3.084353 3.076432 2.565508 2.606985 2.900856 2.578206 2.844198 2.677857 2.685353 2.638645 2.678629 2.553695 2.975517 2.640923 2.761123 2.778582 2.675023 2.742311 2.750999 2.955293 2.928112 4.092459 57.411628 57.406391 57.405100 57.395674 57.412267 57.406590 57.407465 57.394964 57.386707 57.397998 57.396949 57.397510 57.400469 57.383361 57.378566 80.070110 6.322303382999D+02 PT4895.400S 2017-07-30T17:14:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.150341 0.461469 -0.414982 0.303413 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15908 0.83120 0.80729 0.71369 0.93811 0.93317 1.22229 0.06292 0.05439 0.43409 1.17441 0.81409 0.76582 0.32339 0.83113 0.94463 0.79050 -0.09811 -0.16916 0.18796 1.17433 0.81429 0.73370 0.62889 0.88947 0.83438 0.90478 0.16744 0.11947 0.11986 1.17430 0.81391 0.74890 0.44535 0.89995 0.91257 0.80589 -0.11692 -0.27527 0.22017 1.17431 0.81407 0.74420 0.53287 0.92166 0.90674 0.80769 0.08575 0.10529 0.28309 1.17431 0.81407 0.74316 0.54855 0.91861 0.91117 0.80697 0.04778 0.13027 0.28852 1.17438 0.81395 0.74875 0.57673 0.92269 0.92887 0.75899 0.10081 0.15252 0.24469 1.17438 0.81396 0.74884 0.57524 0.92507 0.92653 0.75888 0.10862 0.13744 0.24378 1.17438 0.81386 0.75564 0.44942 0.91011 0.89479 0.78811 -0.11919 -0.12799 0.12572 1.17425 0.81438 0.73317 0.70796 0.91280 0.82811 0.94683 0.20621 0.11594 0.21966 1.17426 0.81438 0.72639 0.68070 0.92507 0.90664 0.87399 0.23294 0.19497 0.13600 1.17438 0.81402 0.75023 0.55668 0.92048 0.89757 0.79523 0.06424 0.19252 0.23215 1.17438 0.81402 0.75019 0.55648 0.92362 0.89550 0.79426 0.07982 0.18118 0.22730 1.17442 0.81413 0.75426 0.52565 0.92168 0.89896 0.78273 0.03501 0.11106 0.22125 1.17442 0.81413 0.75423 0.52573 0.91901 0.90084 0.78354 0.01301 0.12772 0.22674 1.17441 0.81418 0.75406 0.52868 0.93438 0.88435 0.78554 0.14844 0.02297 0.20258 0.51649 0.26045 0.51627 0.27033 0.51839 0.25969 0.51857 0.24783 0.51754 0.25376 0.51752 0.25348 0.51133 0.25421 0.51348 0.26542 0.51079 0.25795 0.51059 0.26974 0.51021 0.24661 0.50904 0.27766 0.51746 0.25041 0.51755 0.25104 0.51672 0.26280 0.51673 0.26287 0.51632 0.25825 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.156246 0.435335 -0.386600 0.371146 -0.375662 -0.383430 -0.422401 -0.412744 0.335162 -0.659324 -0.665323 -0.397507 -0.396754 -0.239158 -0.239372 -0.249596 0.223065 0.213401 0.221926 0.233602 0.228695 0.228992 0.234459 0.221099 0.231253 0.219663 0.243182 0.213298 0.232128 0.231407 0.220475 0.220393 0.225434 0.00000 1.37591241e+00 -4.35093189e-02 -3.97415613e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4972 -0.1106 -0.1010 3.5004 -74.9807 -86.0066 -102.0849 -0.6419 0.4535 -1.9844 12.7100 1.6841 -14.3942 -0.6419 0.4535 -1.9844 20.8782 -9.2029 -3.6658 -7.3475 -7.1351 1.6150 -4.1337 -1.7945 -0.0830 14.6765 -5682.2053 -824.1702 -249.8474 -55.2176 44.9084 -40.7847 58.3580 11.7833 71.6156 -1122.4652 -1172.7727 -187.0622 -20.4954 13.2996 -13.5279 0 -635.6690323 3.816E-9 1.086E-5 9.4495833,1.2521168,-10.7017002,-0.4772207,0.3371756,-1.4753682 C01 [X(C15H17N1)] 1.3759124 -0.0435093 -0.0397416 @ -0.000038644 0.000000814 -0.000000388 0.000065782 -0.000017313 0.000005647 0.000014471 -0.000005763 -0.000022695 0.000018878 -0.000015440 -0.000002695 -0.000027616 0.000001977 -0.000003646 -0.000006894 0.000010201 -0.000004388 0.000008882 0.000001112 0.000002462 -0.000009361 0.000016732 -0.000001183 -0.000024940 0.000003517 0.000004608 -0.000005368 0.000010785 -0.000002696 -0.000014375 -0.000006421 0.000023755 0.000011892 0.000012846 -0.000003428 0.000006451 -0.000008530 0.000000770 -0.000002103 0.000004540 -0.000001267 -0.000000746 0.000002356 0.000001307 0.000000257 0.000002977 0.000001603 -0.000003791 -0.000002830 0.000000846 0.000003457 0.000005967 0.000003734 0.000001031 0.000002540 0.000002790 0.000000383 -0.000007333 0.000000246 0.000004817 0.000002803 0.000001549 0.000000848 -0.000005382 0.000001549 -0.000005710 -0.000006191 -0.000001518 -0.000002059 -0.000001367 -0.000001558 -0.000003230 -0.000006057 -0.000002217 -0.000002850 -0.000008346 -0.000001705 0.000001852 0.000005861 -0.000000804 0.000008123 -0.000003641 0.000000710 -0.000002527 -0.000003971 -0.000001871 -0.000001844 0.000004784 -0.000000227 0.000001510 0.000000661 0.000000346 0.000003363 0.000004659 0.000000177 0.000000062 0.000003451 0.000000187 194.16719999999992 AuxInfo=1/0/N:11,10,3,16,14,15,12,13,7,8,5,6,9,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33NC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s2;s4s5;s4s6;s4;s1;s3;s9;s9;s12;s13;s14s15;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000149412 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:11,10,3,16,14,15,12,13,7,8,5,6,9,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33NC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s2;s4s5;s4s6;s4;s1;s3;s9;s9;s12;s13;s14s15;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6207.inp" -scrdir="/scratch/" chk=000149412-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 000149412 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000037 0.055245 0.015207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.559730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.1087801879 194 452 194 57 57 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:11,10,3,16,14,15,12,13,7,8,5,6,9,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33NC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s2;s4s5;s4s6;s4;s1;s3;s9;s9;s12;s13;s14s15;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.402345 0.000000 1.475016 2.510362 0.000000 4.305467 2.903342 5.237235 0.000000 2.481220 1.432469 2.936483 2.475717 0.000000 2.466822 1.431916 3.825926 2.474600 2.440347 0.000000 3.761200 2.470543 4.341275 1.422515 1.404854 2.805618 0.000000 3.753007 2.471620 4.981698 1.421472 2.807298 1.405596 2.418324 0.000000 5.793167 4.391082 6.692364 1.487742 3.840769 3.839723 2.542813 2.541300 0.000000 1.468434 2.482708 2.525858 5.185937 3.813951 2.870190 4.951850 4.275459 6.636975 0.000000 2.536301 3.308214 1.548357 5.749760 3.485376 4.567070 4.782733 5.613866 7.136740 3.394544 0.000000 6.637328 5.270249 7.691042 2.536791 4.972145 4.424614 3.786886 3.039993 1.424591 7.282034 8.275458 0.000000 6.650004 5.273077 7.341525 2.537869 4.426047 4.970929 3.042122 3.785129 1.424520 7.637874 7.574281 2.437218 0.000000 8.029683 6.651404 9.044277 3.835163 6.251706 5.823668 4.973733 4.428708 2.470750 8.686745 9.571499 1.410879 2.817087 0.000000 8.040198 6.653686 8.748248 3.835915 5.825630 6.250016 4.431530 4.971266 2.470740 8.988053 8.971996 2.817095 1.410923 2.439416 0.000000 8.658391 7.256347 9.523633 4.353008 6.620952 6.618910 5.244144 5.241201 2.865267 9.463321 9.891263 2.451764 2.451754 1.414651 1.414598 0.000000 2.115640 2.701747 1.106045 5.069920 2.656898 4.100107 3.997221 5.064731 6.454854 3.381728 2.188631 7.493619 7.018944 8.802615 8.400492 9.213551 0.000000 2.097080 3.368152 1.105903 6.184793 3.956287 4.549148 5.353940 5.802906 7.653138 2.598443 2.182050 8.569638 8.373279 9.944512 9.775019 10.496753 1.766034 0.000000 2.745861 2.200357 2.606243 3.448168 1.093792 3.445388 2.151645 3.900525 4.694129 4.203248 3.011783 5.898730 5.059296 7.114003 6.433185 7.352447 2.056652 3.631824 0.000000 2.718144 2.196743 4.187344 3.448353 3.443409 1.093545 3.898626 2.154249 4.695119 2.516760 4.958782 5.062596 5.897204 6.435308 7.112411 7.352400 4.657419 4.711347 4.371453 0.000000 4.631821 3.450156 4.958975 2.181232 2.153499 3.901644 1.096433 3.419761 2.762101 5.919895 5.274287 4.088300 2.766180 5.062660 4.067317 5.064039 4.440773 5.984937 2.444734 4.994834 0.000000 4.619874 3.451289 5.940826 2.180399 3.903119 2.154734 3.419830 1.096438 2.760283 4.882018 6.567443 2.765430 4.084223 4.064424 5.057534 5.059332 6.094887 6.696997 4.996438 2.449446 4.339336 0.000000 2.139846 2.823659 3.312905 5.224845 4.199792 2.840686 5.187595 4.176013 6.612899 1.108399 4.402585 7.063798 7.753036 8.464133 9.048126 9.372185 3.965957 3.288797 4.722396 2.271272 6.198070 4.638433 0.000000 2.106465 3.388780 2.547033 6.206187 4.585903 3.955964 5.836002 5.360813 7.674757 1.102070 3.332810 8.357787 8.626772 9.764665 9.996570 10.517987 3.499319 2.180982 4.761730 3.604679 6.735271 5.983797 1.785516 0.000000 2.152105 2.819388 3.231407 5.226818 4.158863 2.885359 5.158331 4.210396 6.616892 1.110093 3.684041 7.240659 7.597271 8.613476 8.917202 9.378260 4.162423 3.447463 4.659231 2.361174 6.163243 4.682043 1.793075 1.788556 0.000000 2.826993 3.739337 2.199300 6.259997 4.212661 4.786622 5.473288 5.923266 7.658144 3.215128 1.104963 8.731643 8.161581 10.043206 9.552378 10.421201 3.109392 2.532438 3.940512 4.966833 6.074004 6.769312 4.309676 3.011233 3.262119 0.000000 2.813670 3.105925 2.199453 5.105445 2.978022 4.310866 4.104568 5.146085 6.404860 3.853387 1.103912 7.624512 6.708652 8.859827 8.085085 9.072473 2.567468 3.105214 2.528942 4.868890 4.514958 6.117548 4.826580 4.062388 3.974429 1.786329 0.000000 3.480818 4.270242 2.196312 6.613237 4.244692 5.596120 5.513890 6.602445 7.958808 4.333172 1.106141 9.149550 8.287367 10.416224 9.666931 10.657976 2.511560 2.528231 3.539270 6.021690 5.844267 7.591438 5.306022 4.091287 4.705976 1.790323 1.791421 0.000000 6.363598 5.077316 7.538798 2.751233 5.050751 4.053723 4.076815 2.761482 2.182818 6.836468 8.266791 1.096093 3.434377 2.169483 3.912708 3.438906 7.410461 8.323274 6.049044 4.516066 4.591629 2.256148 6.474618 7.916895 6.816810 8.660743 7.736436 9.189421 0.000000 6.388027 5.083249 6.895826 2.753600 4.055411 5.050521 2.763544 4.076257 2.183103 7.491183 6.962498 3.434601 1.096074 3.912677 2.169122 3.438621 6.545827 7.966976 4.510285 6.046555 2.253230 4.587967 7.752458 8.411540 7.461108 7.593723 6.029560 7.593253 4.347434 0.000000 8.748438 7.405207 9.839852 4.708559 7.133058 6.458316 5.915712 5.089678 3.458050 9.289367 10.446501 2.173000 3.913292 1.096253 3.435559 2.180022 9.624377 10.688141 8.033968 6.942729 6.071739 4.549789 8.960315 10.375209 9.208355 10.880729 9.784822 11.321326 2.489847 5.008920 0.000000 8.765625 7.408821 9.352058 4.709613 6.460350 7.131326 5.092519 5.913245 3.458010 9.785276 9.450334 3.913291 2.173021 3.435567 1.096244 2.179978 8.964536 10.407422 6.939397 8.031167 4.551848 6.065929 9.924420 10.760353 9.706140 10.060031 8.504591 10.068115 5.008941 2.489270 4.345891 0.000000 9.754083 8.352049 10.611168 5.448710 7.700636 7.698382 6.315481 6.312306 3.960969 10.549680 10.959645 3.445823 3.445861 2.184489 2.184503 1.095702 10.283933 11.587004 8.405056 8.404746 6.072403 6.067236 10.442446 11.608118 10.449011 11.491059 10.121201 11.711054 4.343528 4.343212 2.517306 2.517362 0.000000 C15H17N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:11,10,3,16,14,15,12,13,7,8,5,6,9,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33NC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s2;s4s5;s4s6;s4;s1;s3;s9;s9;s12;s13;s14s15;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6558525 0.2157081 0.1955380 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= 8515 NPrTT= 43165 LenC2= 7565 LenP2D= 24894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.94D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -635.405982869030 -635.502130876184 -0.096148007154 -635.647875828764 -0.145744952580 -635.648730058676 -0.000854229913 -635.668277776699 -0.019547718023 -635.668877837412 -0.000600060713 -635.668949267778 -0.000071430366 -635.668961630253 -0.000012362475 -635.669011383815 -0.000049753562 -635.669011394649 -0.000000010835 -635.669011627725 -0.000000233076 -635.669011655501 -0.000000027776 -635.669011671476 -0.000000015975 -635.669011672587 -0.000000001111 -635.669011672620 -0.000000000033 -635.669011672618 0.000000000002 -635.669011673 16 6.322304119208e+02 -3.441487129226e+03 1.190478925445e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615137. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 8.29D+02 2.39D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 1.55D+02 2.75D+00. 99 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 5.81D-01 8.37D-02. 99 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 1.89D-04 1.03D-03. 60 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 4.40D-08 2.83D-05. 5 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 6.45D-12 2.24D-07. 2 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 1.45D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 463 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.911 4.939 160.833 -3.091 1.597 87.929 551.300 14.910 331.888 -12.327 8.729 141.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1754.700S 2017-07-30T17:21:53.000+02:00 -14.01797 -9.94032 -9.93679 -9.92867 -9.90552 -9.89611 -9.89607 -9.89564 -9.89454 -9.89446 -9.89424 -9.89270 -9.89262 -9.89246 -9.89141 -9.89053 -0.86426 -0.77340 -0.75324 -0.69931 -0.68748 -0.66684 -0.66018 -0.65017 -0.61357 -0.57544 -0.54751 -0.53308 -0.52091 -0.50320 -0.47544 -0.45394 -0.43658 -0.41663 -0.40494 -0.40123 -0.39222 -0.38184 -0.37737 -0.36955 -0.36544 -0.36023 -0.35456 -0.34544 -0.33458 -0.32584 -0.32245 -0.31120 -0.30631 -0.29600 -0.29002 -0.27828 -0.25465 -0.21642 -0.21439 -0.20975 -0.15441 -0.04304 -0.03088 -0.02264 0.01201 0.07526 0.08052 0.08872 0.09932 0.10197 0.10596 0.10907 0.12515 0.12919 0.13342 0.14018 0.14166 0.15001 0.15154 0.15748 0.15893 0.16754 0.17834 0.19055 0.19642 0.20493 0.20783 0.21684 0.22162 0.22599 0.22837 0.23091 0.23712 0.25479 0.25581 0.27083 0.27730 0.28415 0.28998 0.30769 0.30980 0.32225 0.32913 0.33151 0.34102 0.34660 0.35354 0.35599 0.35800 0.36610 0.37550 0.37858 0.38625 0.39000 0.39370 0.39724 0.40251 0.40864 0.41667 0.42760 0.43731 0.44066 0.44355 0.44870 0.45594 0.46377 0.47568 0.47736 0.49782 0.50607 0.51005 0.53454 0.55033 0.55862 0.57561 0.60202 0.63016 0.63467 0.63979 0.64176 0.65958 0.67353 0.67357 0.70056 0.71967 0.78290 0.80876 0.81610 0.82619 0.86081 0.89110 0.91244 0.93668 0.94205 0.95453 0.96497 0.98711 0.99648 1.00523 1.03006 1.04415 1.06298 1.07372 1.07758 1.08502 1.09840 1.10698 1.12293 1.13896 1.15066 1.17835 1.18798 1.21711 1.23083 1.26940 1.31696 1.32362 1.35968 1.40521 1.48982 1.49403 1.56189 22.28240 22.44999 22.51456 22.55508 22.56233 22.56638 22.58945 22.62228 22.62997 22.64426 22.69169 22.73316 22.75400 22.78346 22.81228 31.56097 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.156203 0.435404 -0.386264 0.371101 -0.375688 -0.383337 -0.422529 -0.412665 0.335176 -0.659515 -0.665366 -0.397601 -0.396756 -0.239099 -0.239442 -0.249599 0.222960 0.213336 0.221867 0.233604 0.228716 0.229018 0.234480 0.221107 0.231285 0.219654 0.243155 0.213295 0.232183 0.231406 0.220459 0.220410 0.225443 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 N C C C C C C C C C C C C C C C -0.156203 0.435404 0.050032 0.371101 -0.153821 -0.149732 -0.193813 -0.183647 0.335176 0.027357 0.010739 -0.165418 -0.165350 -0.018639 -0.019032 -0.024155 0.00000 1.37568943e+00 5.24475344e-02 4.34048036e-02 3.14911047e+02 4.93899774e+00 1.60833035e+02 -3.09121839e+00 1.59686044e+00 8.79293098e+01 -9.7161 -1.7174 -0.0010 -0.0008 -0.0008 5.6166 32.3870 46.6071 65.6363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3039 46.2803 65.5650 77.2427 103.2330 125.1561 168.0975 196.1342 214.7990 243.3346 265.2490 307.3719 388.7338 405.9950 412.2304 419.9240 435.4873 493.2087 506.4951 548.1727 550.8055 614.5875 638.5273 674.0911 700.4159 726.4894 755.9411 768.6623 783.2533 804.3264 819.3032 845.8823 887.9697 910.7306 938.6740 949.2927 969.8588 981.1710 987.6530 988.4742 992.6788 1016.2858 1041.8951 1066.8821 1080.7561 1083.9573 1108.9416 1137.2749 1159.7135 1171.4094 1191.7459 1215.2256 1233.4452 1280.8795 1297.3915 1306.9107 1323.6827 1342.2515 1361.6785 1374.6646 1378.0173 1381.2748 1431.0833 1441.1051 1447.6890 1464.4286 1470.5899 1477.2162 1481.1087 1493.4723 1504.8600 1532.7209 1552.8536 1583.6211 1611.1071 1633.1308 2940.0961 2982.2516 2992.8659 3005.2822 3041.6186 3078.6670 3090.6054 3093.8553 3117.8081 3121.6661 3126.9142 3127.8035 3137.9785 3144.8541 3159.4565 3161.7176 3164.9135 3.5477 3.3541 3.3126 3.1953 3.4267 3.5167 1.9547 1.0979 1.5466 4.3075 3.3067 3.9069 3.4530 2.8449 4.2098 3.0820 2.8987 3.2160 3.1353 2.3258 3.7057 6.4849 6.9184 4.8413 1.7268 3.0769 4.9493 1.9722 1.1688 1.2612 1.8256 1.2534 2.3722 1.4364 1.3866 1.3639 1.4234 4.5272 4.5999 1.3521 3.3003 2.9602 1.9034 1.8757 1.6422 1.6196 1.2930 1.5275 1.8570 1.0532 1.1159 1.1179 2.2559 1.4319 2.8154 1.4827 1.3543 1.3078 2.9637 7.3050 2.3303 1.2237 2.9367 2.2306 1.3847 1.0508 1.0541 1.0655 2.0739 1.0938 1.1177 2.9404 5.9207 6.2199 5.9854 6.2708 1.0388 1.0354 1.0611 1.0997 1.1020 1.0994 1.0996 1.0969 1.0841 1.0874 1.0876 1.0880 1.0914 1.0961 1.0932 1.1011 1.0945 0.0022 0.0042 0.0084 0.0112 0.0215 0.0325 0.0325 0.0249 0.0420 0.1503 0.1371 0.2175 0.3074 0.2763 0.4215 0.3202 0.3239 0.4609 0.4739 0.4118 0.6624 1.4432 1.6619 1.2961 0.4991 0.9568 1.6664 0.6866 0.4225 0.4807 0.7220 0.5284 1.1020 0.7020 0.7198 0.7241 0.7888 2.5679 2.6436 0.7784 1.9161 1.8014 1.2174 1.2579 1.1302 1.1212 0.9368 1.1641 1.4715 0.8515 0.9338 0.9727 2.0222 1.3842 2.7921 1.4920 1.3981 1.3882 3.2377 8.1332 2.6072 1.3756 3.5436 2.7294 1.7098 1.3277 1.3432 1.3699 2.6805 1.4374 1.4913 4.0699 8.4117 9.1905 9.1536 9.8541 5.2905 5.4257 5.6001 5.8519 6.0070 6.1397 6.1881 6.1861 6.2089 6.2435 6.2654 6.2712 6.3321 6.3870 6.4295 6.4855 6.4591 0.8269 0.4342 0.7989 0.9949 1.0996 1.0207 1.5391 0.0971 0.4400 0.0481 0.8816 0.5992 11.7193 0.0035 0.3235 1.3467 0.9237 1.4815 15.6124 5.1839 7.1021 0.0510 0.5030 2.5690 48.0045 11.7283 1.6825 84.7744 10.5861 2.2092 54.4677 0.0169 1.4761 2.4444 0.4429 0.4263 0.0867 9.6598 1.7290 0.1742 22.9483 0.4949 10.1993 16.6575 34.0305 5.5246 5.9506 1.2992 15.1087 0.0341 2.2184 49.2911 34.0685 50.1923 14.4318 9.5208 4.1660 63.7961 14.5863 2.3673 100.8510 22.9990 1.4451 10.4771 10.2901 7.1430 23.3723 7.6173 120.2531 15.7788 43.4280 168.5354 2.0111 3.8513 102.7744 231.4758 107.2180 30.6173 62.1231 47.7917 11.9939 50.5676 11.9230 64.3539 13.5041 2.8279 5.2036 21.7834 9.6576 47.2763 35.5746 37.5810 6.3110 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.01 0.06 -0.01 -0.02 0.08 -0.01 0.05 -0.12 -0.01 -0.02 0.07 -0.01 -0.03 0.14 -0.02 0.00 0.05 -0.01 -0.03 0.13 -0.02 0.00 0.04 -0.01 0.00 0.03 -0.01 0.00 0.04 0.19 -0.02 -0.22 0.01 -0.01 -0.10 -0.04 0.03 0.09 0.00 0.00 -0.17 -0.04 0.04 0.03 -0.02 0.03 -0.10 -0.10 0.09 -0.10 -0.08 0.11 -0.22 0.00 -0.05 0.19 -0.02 0.01 0.01 -0.01 -0.05 0.18 -0.02 0.01 0.00 0.04 -0.01 0.00 -0.01 -0.03 0.11 -0.06 0.04 0.02 0.27 -0.05 -0.26 0.26 -0.09 -0.12 0.18 0.03 -0.37 0.03 -0.04 -0.16 -0.05 0.04 0.19 0.02 -0.01 -0.27 -0.06 0.06 0.09 -0.02 0.04 -0.15 0.01 0.02 0.07 0.01 0.04 -0.02 0.00 0.02 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