Gaussian 09 GINC-KIMIK2027 CBGUSER 000268475 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,12,13,9,10,4,5,6,7,11,8,14,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.1/rA:33OO1NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;;s9s11;s10s11;s2s11;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32250.inp" -scrdir="/scratch/" chk=000268475.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000268475 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 16 16 14 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 15 15 15 16 16 16 6 7 14 4 5 8 6 17 18 7 19 20 21 22 23 24 9 10 12 25 13 26 12 13 14 27 28 15 16 29 30 31 32 33 1.4413 1.441 1.2159 1.4923 1.4922 1.4063 1.5381 1.1144 1.1135 1.5384 1.1135 1.114 1.1048 1.1046 1.1046 1.1047 1.4198 1.4192 1.389 1.0879 1.3869 1.0883 1.4033 1.4094 1.4863 1.0915 1.0967 1.5185 1.5235 1.1091 1.1092 1.0988 1.094 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 4 4 5 3 3 3 6 6 17 3 3 3 7 7 19 1 1 1 4 4 21 1 1 1 5 5 23 3 3 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 2 2 11 14 14 14 16 16 29 15 15 15 31 31 32 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 5 8 8 6 17 18 17 18 18 7 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 9 10 10 12 25 25 13 26 26 13 14 14 11 27 27 11 28 28 11 15 15 16 29 30 29 30 30 31 32 33 32 33 33 112.3293 111.7194 119.6608 119.7203 108.6549 110.0217 110.9506 109.8342 110.1121 107.2603 108.6275 110.9405 110.0576 110.0661 109.8482 107.2949 110.5194 102.4494 109.1691 112.0409 111.882 110.362 110.4898 109.1807 102.4653 111.8709 112.0466 110.372 120.6008 120.6338 118.5722 120.3374 120.1482 119.5093 120.1069 120.3432 119.5454 118.4769 123.8033 117.7197 121.1531 118.6125 120.234 121.3498 120.1371 118.5128 120.8153 121.7391 117.4456 111.8894 109.3681 109.3789 109.9079 109.9183 106.2149 111.1881 111.6185 111.2026 108.2505 106.1275 108.233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 7 7 7 6 6 6 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 10 10 3 3 9 9 8 8 25 25 8 8 26 26 13 13 14 14 12 12 14 14 12 12 13 13 2 2 2 11 11 11 14 14 14 29 29 29 30 30 30 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 21 22 5 23 24 6 17 18 6 17 18 7 19 20 7 19 20 9 10 9 10 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 12 25 12 25 13 26 13 26 11 27 11 27 11 28 11 28 9 27 9 27 10 28 10 28 2 15 2 15 16 29 30 16 29 30 31 32 33 31 32 33 31 32 33 -59.2762 -178.812 64.1879 59.3282 -64.11 178.8656 -57.021 -177.2974 64.169 155.7365 35.4601 -83.0735 57.0713 -64.0375 177.3695 -155.708 83.1832 -35.4098 165.0903 -20.033 20.4572 -164.6661 56.6619 170.2312 -65.2182 177.0545 -69.3762 55.1745 -65.0416 48.5277 173.0784 -56.7766 65.0897 -170.3507 64.8683 -173.2654 -48.7058 -177.2047 -55.3384 69.2212 174.283 -4.8988 -0.6976 -179.8793 -174.341 4.8866 0.6379 179.8654 0.4852 -179.7438 179.6722 -0.5568 -0.3666 179.834 -179.6003 0.6002 -0.1953 -179.9627 179.7176 -0.0498 0.1363 179.9389 -179.7819 0.0207 -177.7992 2.2916 2.1143 -177.7949 -0.7499 121.2701 -122.7907 179.1584 -58.8216 57.1176 58.7119 179.7034 -59.3172 -62.9983 57.9932 178.9726 -179.5569 -58.5653 62.4141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 198 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= 7477 LenP2D= 24553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.07D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00371 0.00472 0.00507 0.00567 0.00648 0.00875 0.01270 0.01548 0.01705 0.01978 0.02004 0.02055 0.02102 0.02139 0.02153 0.02569 0.03012 0.03271 0.04132 0.04136 0.04926 0.05015 0.05233 0.05401 0.05431 0.05590 0.05646 0.05981 0.06177 0.08403 0.08792 0.08924 0.09087 0.09409 0.10864 0.11392 0.11621 0.12979 0.12993 0.15348 0.15738 0.15880 0.15989 0.16005 0.16011 0.16103 0.16499 0.17062 0.20803 0.21700 0.21890 0.22257 0.22691 0.23139 0.23221 0.24880 0.25043 0.27420 0.28172 0.28786 0.29998 0.30196 0.30774 0.31699 0.32151 0.32253 0.32289 0.32388 0.32691 0.32760 0.33111 0.33159 0.33180 0.33207 0.33824 0.33860 0.34046 0.34296 0.34632 0.34924 0.35007 0.38223 0.38243 0.39635 0.40043 0.42623 0.43193 0.45801 0.47317 0.49989 0.52159 0.70625 RFO step: Lambda=-9.33529142D-08. 1 2 3 0.00206532 0.00000202 0.00000000 0.00000106 0.00000018 0.00000018 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 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.78000 2.77596 2.40138 2.80398 2.79502 2.65974 2.90538 2.07914 2.10297 2.91326 2.10379 2.08463 2.08273 2.10059 2.10113 2.08301 2.70601 2.71057 2.65498 2.06613 2.64376 2.06719 2.68516 2.69144 2.82023 2.07026 2.07019 2.90387 2.90669 2.09682 2.09673 2.08503 2.08832 2.08493 1.90103 1.96874 2.11761 2.11022 1.93641 1.92903 1.91184 1.90460 1.90072 1.88016 1.92961 1.93522 1.91420 1.91400 1.87983 1.88971 1.93540 1.84427 1.91580 1.93266 1.91980 1.91460 1.95497 1.91311 1.84554 1.91020 1.92735 1.91158 2.12206 2.11595 2.04485 2.11412 2.10229 2.06635 2.11312 2.10247 2.06717 2.04837 2.15624 2.07857 2.12119 2.06443 2.09744 2.12464 2.10468 2.05381 2.10914 2.10352 2.07052 1.97534 1.89378 1.89331 1.92594 1.92618 1.84423 1.93541 1.93054 1.93495 1.89741 1.86606 1.89772 -1.04494 -3.14005 1.07987 1.03825 -1.08559 3.13855 -0.91545 -3.03069 1.18353 2.65798 0.54275 -1.52623 0.89435 -1.23236 2.96475 -2.67703 1.47944 -0.60663 2.63107 -0.53852 -0.04410 3.06950 0.98943 3.03100 -1.13303 3.11897 -1.12264 0.99651 -1.11615 0.92543 3.04458 -0.96291 1.16260 -3.01491 1.17624 -2.98144 -0.87576 -3.05410 -0.92859 1.17709 3.10154 -0.07181 -0.01315 3.09669 -3.10499 0.00512 0.00981 3.11991 0.00843 3.13314 -3.10204 0.02267 -0.00163 3.12863 -3.11236 0.01791 0.00013 -3.12426 -3.14150 0.01729 -0.00351 -3.13409 3.13812 0.00754 -3.13115 0.01248 0.01040 -3.12916 0.00801 2.15184 -2.13579 -3.13561 -0.99177 1.00378 1.04032 -3.13636 -1.02977 -1.08558 1.02092 3.12751 -3.11739 -1.01089 1.09570 -0.00001 -0.00001 0.00005 -0.00005 -0.00001 -0.00012 0.00002 0.00004 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -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 0.00000 0.00000 0.00000 0.00001 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 -0.00007 -0.00004 -0.00007 -0.00003 0.00000 -0.00008 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00005 0.00000 -0.00005 -0.00002 -0.00003 -0.00003 -0.00008 0.00000 0.00000 -0.00006 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 0.00009 -0.00013 -0.00004 0.00007 -0.00005 0.00002 -0.00009 0.00002 0.00003 0.00010 -0.00004 0.00001 -0.00002 -0.00003 -0.00002 0.00002 -0.00006 -0.00004 0.00001 0.00005 0.00002 -0.00001 -0.00004 -0.00007 0.00008 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00014 -0.00013 -0.00010 0.00011 0.00004 0.00008 0.00039 0.00049 0.00048 0.00056 0.00067 0.00065 -0.00038 -0.00040 -0.00035 -0.00058 -0.00059 -0.00055 0.00053 0.00074 0.00068 0.00090 -0.00010 -0.00015 -0.00009 -0.00018 -0.00023 -0.00018 -0.00018 -0.00023 -0.00018 0.00013 0.00013 0.00020 0.00012 0.00013 0.00020 0.00007 0.00008 0.00015 0.00012 0.00012 -0.00008 -0.00008 -0.00008 0.00008 0.00013 0.00028 -0.00001 0.00000 -0.00001 0.00000 -0.00008 0.00001 -0.00024 -0.00014 0.00005 0.00005 -0.00005 -0.00006 -0.00001 -0.00010 0.00009 0.00000 -0.00019 -0.00009 -0.00029 -0.00020 0.00024 0.00022 0.00024 0.00015 0.00013 0.00014 0.00012 0.00012 0.00011 0.00014 0.00013 0.00013 0.00016 0.00016 0.00015 0.00011 0.00008 0.00030 -0.00026 -0.00013 -0.00038 0.00015 0.00020 -0.00007 0.00006 -0.00013 0.00010 0.00000 -0.00002 -0.00002 0.00000 0.00014 0.00006 -0.00008 -0.00003 -0.00005 0.00002 0.00008 0.00004 -0.00028 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00005 -0.00003 0.00005 0.00029 0.00029 0.00024 0.00023 0.00019 0.00006 -0.00022 -0.00002 -0.00025 0.00011 -0.00005 0.00016 -0.00005 -0.00009 -0.00009 0.00007 -0.00008 -0.00005 -0.00008 0.00009 0.00003 -0.00011 0.00013 -0.00011 0.00002 0.00000 0.00007 0.00008 0.00007 -0.00017 0.00008 -0.00004 -0.00004 0.00008 0.00002 -0.00011 -0.00015 -0.00002 0.00017 0.00008 -0.00002 -0.00006 0.00009 -0.00006 -0.00003 0.00004 -0.00015 0.00011 0.00006 0.00009 0.00005 -0.00008 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0.00001 -0.00008 -0.00003 0.00001 0.00002 -0.00004 -0.00006 -0.00003 0.00000 0.00038 0.00017 0.00021 0.00030 0.00013 0.00008 -0.00031 0.00000 -0.00022 0.00021 -0.00010 0.00017 -0.00007 -0.00012 -0.00011 0.00010 -0.00014 -0.00008 -0.00006 0.00013 0.00005 -0.00011 0.00009 -0.00017 0.00010 0.00001 0.00009 0.00010 0.00004 -0.00015 0.00006 0.00000 -0.00005 0.00007 0.00005 -0.00011 -0.00014 -0.00003 0.00017 0.00008 -0.00002 -0.00006 0.00008 -0.00005 -0.00002 0.00002 -0.00015 0.00013 0.00004 0.00009 0.00010 -0.00009 -0.00009 -0.00006 0.00000 0.00008 0.00001 0.00001 -0.00009 -0.00002 0.00005 0.00016 0.00023 0.00023 0.00012 0.00007 0.00113 0.00123 0.00137 -0.00070 -0.00060 -0.00046 -0.00078 -0.00078 -0.00070 0.00103 0.00103 0.00111 0.00373 0.00309 0.00171 0.00107 -0.00077 -0.00093 -0.00082 -0.00062 -0.00077 -0.00067 -0.00106 -0.00121 -0.00111 0.00016 0.00027 0.00044 0.00014 0.00025 0.00042 -0.00009 0.00001 0.00019 -0.00091 -0.00081 -0.00030 -0.00020 0.00101 0.00104 0.00041 0.00043 0.00004 0.00006 -0.00005 -0.00004 -0.00026 0.00009 -0.00029 0.00006 0.00012 0.00010 0.00004 0.00002 -0.00001 -0.00035 0.00006 -0.00027 0.00065 0.00048 0.00057 0.00040 -0.00045 -0.00047 -0.00044 -0.00028 -0.00030 -0.00027 -0.00055 -0.00049 -0.00045 -0.00063 -0.00056 -0.00053 -0.00045 -0.00039 -0.00035 2.78005 2.77600 2.40162 2.80368 2.79489 2.65928 2.90551 2.07932 2.10290 2.91328 2.10368 2.08473 2.08273 2.10056 2.10110 2.08301 2.70613 2.71061 2.65485 2.06610 2.64367 2.06719 2.68521 2.69145 2.81986 2.07026 2.07020 2.90379 2.90666 2.09682 2.09675 2.08500 2.08826 2.08489 1.90102 1.96913 2.11778 2.11043 1.93671 1.92916 1.91191 1.90429 1.90072 1.87994 1.92982 1.93512 1.91437 1.91394 1.87971 1.88960 1.93550 1.84413 1.91571 1.93260 1.91993 1.91465 1.95485 1.91320 1.84537 1.91030 1.92736 1.91166 2.12216 2.11599 2.04470 2.11418 2.10229 2.06630 2.11319 2.10252 2.06706 2.04824 2.15622 2.07873 2.12127 2.06441 2.09738 2.12472 2.10463 2.05379 2.10916 2.10337 2.07065 1.97538 1.89386 1.89341 1.92585 1.92609 1.84417 1.93541 1.93062 1.93496 1.89741 1.86598 1.89770 -1.04489 -3.13989 1.08009 1.03848 -1.08546 3.13862 -0.91432 -3.02945 1.18490 2.65728 0.54215 -1.52668 0.89357 -1.23314 2.96406 -2.67600 1.48048 -0.60552 2.63480 -0.53542 -0.04239 3.07057 0.98865 3.03007 -1.13386 3.11835 -1.12341 0.99584 -1.11721 0.92421 3.04347 -0.96274 1.16286 -3.01447 1.17638 -2.98119 -0.87534 -3.05419 -0.92858 1.17728 3.10063 -0.07262 -0.01345 3.09648 -3.10397 0.00616 0.01021 3.12034 0.00848 3.13320 -3.10209 0.02263 -0.00189 3.12872 -3.11264 0.01797 0.00026 -3.12416 -3.14146 0.01731 -0.00353 -3.13444 3.13818 0.00727 -3.13050 0.01295 0.01097 -3.12877 0.00756 2.15137 -2.13623 -3.13589 -0.99207 1.00351 1.03977 -3.13685 -1.03022 -1.08621 1.02036 3.12699 -3.11785 -1.01128 1.09535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000016 0.009352 0.002065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.306631e-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 R34 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 15 15 15 16 16 16 6 7 14 4 5 8 6 17 18 7 19 20 21 22 23 24 9 10 12 25 13 26 12 13 14 27 28 15 16 29 30 31 32 33 1.4711 1.469 1.2708 1.4838 1.4791 1.4075 1.5375 1.1002 1.1128 1.5416 1.1133 1.1031 1.1021 1.1116 1.1119 1.1023 1.432 1.4344 1.405 1.0933 1.399 1.0939 1.4209 1.4243 1.4924 1.0955 1.0955 1.5367 1.5382 1.1096 1.1095 1.1034 1.1051 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 4 4 5 3 3 3 6 6 17 3 3 3 7 7 19 1 1 1 4 4 21 1 1 1 5 5 23 3 3 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 2 2 11 14 14 14 16 16 29 15 15 15 31 31 32 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 5 8 8 6 17 18 17 18 18 7 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 9 10 10 12 25 25 13 26 26 13 14 14 11 27 27 11 28 28 11 15 15 16 29 30 29 30 30 31 32 33 32 33 33 108.9208 112.8007 121.3304 120.9068 110.9482 110.5251 109.5401 109.1257 108.9031 107.725 110.5583 110.8798 109.6759 109.6643 107.7065 108.2722 110.8903 105.6691 109.767 110.7335 109.9966 109.6985 112.0114 109.6132 105.7419 109.4466 110.4288 109.5254 121.5851 121.235 117.1615 121.1303 120.4524 118.3931 121.073 120.4628 118.4403 117.3632 123.5437 119.0931 121.5353 118.2834 120.1743 121.7329 120.5892 117.6748 120.8449 120.523 118.632 113.1788 108.5054 108.4784 110.3482 110.362 105.6668 110.8907 110.6118 110.8643 108.7135 106.9176 108.7314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 7 7 7 6 6 6 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 10 10 3 3 9 9 8 8 25 25 8 8 26 26 13 13 14 14 12 12 14 14 12 12 13 13 2 2 2 11 11 11 14 14 14 29 29 29 30 30 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 21 22 5 23 24 6 17 18 6 17 18 7 19 20 7 19 20 9 10 9 10 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 12 25 12 25 13 26 13 26 11 27 11 27 11 28 11 28 9 27 9 27 10 28 10 28 2 15 2 15 16 29 30 16 29 30 31 32 33 31 32 33 31 32 -59.8707 -179.9115 61.8719 59.4873 -62.1995 179.8258 -52.4516 -173.6455 67.8111 152.291 31.0971 -87.4463 51.2427 -70.609 169.8678 -153.3824 84.766 -34.7573 150.7491 -30.8547 -2.527 175.8692 56.69 173.6635 -64.9181 178.7039 -64.3226 57.0958 -63.9504 53.023 174.4415 -55.1705 66.6118 -172.7416 67.3938 -170.8239 -50.1772 -174.9868 -53.2045 67.4421 177.7054 -4.1142 -0.7534 177.4271 -177.9026 0.2931 0.5618 178.7576 0.4832 179.5157 -177.7338 1.2987 -0.0935 179.2573 -178.3249 1.0259 0.0077 -179.0067 -179.9949 0.9907 -0.2014 -179.5703 179.8011 0.4322 -179.4014 0.7148 0.5959 -179.2879 0.4588 123.2915 -122.372 -179.657 -56.8243 57.5122 59.6059 -179.7003 -59.0014 -62.1994 58.4944 179.1933 -178.6136 -57.9198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,15,12,13,9,10,4,5,6,7,11,8,14,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.1/rA:33OO1NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;;s9s11;s10s11;s2s11;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.200522 0.000000 2.842057 6.390659 0.000000 2.448945 7.055756 1.492332 0.000000 2.448459 7.447644 1.492184 2.470182 0.000000 1.441303 8.414065 2.461973 1.538122 2.877515 0.000000 1.440992 8.734872 2.461631 2.877548 1.538366 2.394153 0.000000 4.247153 5.016429 1.406272 2.506337 2.506962 3.748043 3.748132 0.000000 5.119488 4.785292 2.454808 3.802691 2.904329 4.907221 4.270576 1.419769 0.000000 5.118907 4.159222 2.454702 2.902120 3.801971 4.270462 4.907215 1.419185 2.440730 0.000000 7.077290 2.353482 4.235255 5.158316 5.156506 6.478242 6.476438 2.832163 2.432105 2.438016 0.000000 6.473968 3.637985 3.720138 4.938522 4.290944 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13234 0.85941 0.94609 0.88271 1.16965 0.95111 1.31335 0.39501 0.12429 0.45624 1.13243 0.85924 0.97130 0.84329 1.30169 1.13449 0.97244 0.39510 0.24402 0.34843 1.15922 0.83102 0.81629 0.75597 0.93658 0.92832 1.19270 0.08344 0.08121 0.40751 1.17430 0.81420 0.73321 0.62847 0.87226 0.84896 0.91778 0.06455 0.12113 0.17483 1.17431 0.81420 0.73332 0.62809 0.88330 0.81974 0.93581 0.07066 0.10470 0.18624 1.17438 0.81416 0.74677 0.60150 0.87809 0.77466 0.94867 0.11113 0.08462 0.18593 1.17438 0.81416 0.74677 0.60090 0.86340 0.81435 0.92369 0.10282 0.10896 0.16928 1.17441 0.81401 0.77121 0.29341 0.83743 0.95492 0.78070 -0.09154 -0.24001 0.18320 1.17427 0.81403 0.74307 0.53235 0.92763 0.91636 0.81146 0.10025 0.11223 0.26719 1.17428 0.81404 0.74409 0.53843 0.93403 0.91198 0.80831 0.09154 0.10325 0.26453 1.17429 0.81385 0.75058 0.44919 0.90898 0.91576 0.81442 -0.07062 -0.28731 0.23045 1.17436 0.81391 0.75099 0.57322 0.93686 0.94097 0.74736 0.07115 0.13294 0.24043 1.17438 0.81393 0.75309 0.56889 0.93520 0.95193 0.72788 0.10586 0.15476 0.21425 1.17454 0.81375 0.79119 0.31116 0.93259 0.88529 0.68275 0.04035 0.07945 0.16991 1.17422 0.81417 0.72476 0.63092 0.88349 0.89719 0.91417 0.08244 0.17427 0.19387 1.17420 0.81434 0.72390 0.68803 0.86139 0.92759 0.93389 0.13719 0.19731 0.24472 0.51100 0.28185 0.50941 0.26369 0.50938 0.26390 0.51149 0.28371 0.51450 0.26475 0.51463 0.28397 0.51464 0.28444 0.51460 0.26532 0.52092 0.26724 0.52053 0.26470 0.52032 0.23550 0.51002 0.21688 0.50915 0.26430 0.50906 0.26259 0.51097 0.25835 0.51559 0.27270 0.51116 0.25904 -3.1920 -2.4078 -0.4493 4.0235 -112.0000 -87.5680 -96.8453 -11.8418 -1.3425 0.7070 -13.1956 11.2364 1.9592 -11.8418 -1.3425 0.7070 23.7218 4.6723 -20.2025 -36.1960 -38.1107 -22.0756 -5.2088 3.1266 -7.0976 -6.4131 -7526.6226 -726.2634 -180.2210 -165.7330 -75.6766 42.0849 -35.3331 -68.5741 -43.8638 -1187.9383 -1122.2604 -163.2363 -18.5902 -30.6928 20.5469 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,12,13,9,10,4,5,6,7,11,8,14,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.1/rA:33OO1NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;;s9s11;s10s11;s2s11;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.369827 0.000000 2.904923 6.500467 0.000000 2.478097 7.203437 1.483801 0.000000 2.496401 7.559557 1.479062 2.467843 0.000000 1.471114 8.532927 2.489311 1.537458 2.886029 0.000000 1.468972 8.836177 2.483075 2.866842 1.541631 2.392390 0.000000 4.312394 5.123775 1.407474 2.520809 2.511405 3.769691 3.766262 0.000000 5.209108 4.871531 2.478454 3.790962 2.918126 4.967227 4.361653 1.431960 0.000000 5.200981 4.239615 2.476317 2.997408 3.833172 4.294674 4.902242 1.434371 2.446058 0.000000 7.200053 2.405573 4.295518 5.231945 5.212798 6.559536 6.552384 2.888491 2.466006 2.466119 0.000000 6.580172 3.708978 3.761551 4.957885 4.321691 6.218190 5.745391 2.470749 1.404956 2.814102 1.420924 0.000000 6.568042 2.840628 3.754604 4.378560 4.976523 5.692971 6.158339 2.467006 2.811183 1.399017 1.424250 2.430609 0.000000 8.691013 1.270756 5.786880 6.680772 6.680522 8.017760 8.026423 4.380092 3.852653 3.814099 1.492400 2.567068 2.514510 0.000000 9.566210 2.441242 6.696340 7.755891 7.338015 9.075346 8.740611 5.320420 4.423191 5.071003 2.605075 3.018431 3.906239 1.536661 0.000000 11.056468 2.805727 8.168810 9.164071 8.864518 10.499455 10.256623 6.775575 5.949556 6.366320 3.947559 4.545117 5.080619 2.566690 1.538154 0.000000 3.419766 6.700635 2.134704 1.100232 3.417651 2.163964 3.848460 2.674492 4.080755 2.575014 4.995004 5.028007 3.908119 6.358651 7.587314 8.905141 0.000000 2.755958 7.553579 2.131818 1.112842 2.789236 2.170434 3.310261 3.021574 4.105697 3.547644 5.588404 5.254148 4.826521 7.006204 8.021817 9.424983 1.787304 0.000000 2.818041 7.905053 2.144935 2.831060 1.113279 3.381182 2.184284 3.010780 3.224396 4.332214 5.551949 4.583582 5.409974 6.986118 7.558398 9.083481 3.837323 2.698259 0.000000 3.421150 7.353632 2.122090 3.410335 1.103140 3.839535 2.151281 2.664336 2.591029 4.052995 4.973793 3.912786 4.992345 6.372531 6.856485 8.387392 4.231643 3.811350 1.796220 0.000000 2.062685 9.204692 3.444465 2.185918 3.874362 1.102131 3.323673 4.648225 5.899561 4.996477 7.351897 7.110307 6.379712 8.780503 9.906352 11.296680 2.539677 2.470040 4.186296 4.882756 0.000000 2.122706 8.462645 2.788767 2.183630 3.283872 1.111584 2.655701 3.926794 5.142634 4.314911 6.578968 6.321400 5.667939 7.999813 9.090061 10.482255 2.486269 3.094913 4.042943 4.023281 1.810030 0.000000 2.119112 8.779620 2.788378 3.276968 2.180418 2.655707 1.111871 3.929541 4.556717 4.934992 6.578232 5.855621 6.148643 8.015194 8.756972 10.241644 4.062133 3.993433 3.097772 2.436010 3.641637 2.431396 0.000000 2.061919 9.682029 3.435797 3.851939 2.185845 3.324954 1.102281 4.642030 5.007896 5.878037 7.339091 6.388415 7.082085 8.792158 9.372766 10.904475 4.883653 4.102873 2.464477 2.540596 4.111455 3.643935 1.808461 0.000000 5.052565 5.823759 2.736391 4.120417 2.578157 5.126166 4.032892 2.198387 1.093347 3.448844 3.440657 2.151790 3.903685 4.717126 5.024688 6.561162 4.654321 4.329959 2.725346 2.018386 6.094707 5.378789 4.336723 4.463398 0.000000 5.034856 4.861305 2.731269 2.722072 4.203799 3.887182 5.010890 2.201146 3.449338 1.093911 3.441792 3.907389 2.147458 4.661807 6.021278 7.227832 1.949565 3.363093 4.743585 4.620130 4.425459 3.843544 4.998409 6.062568 4.374920 0.000000 7.324732 4.072443 4.628748 5.897555 4.931522 7.115617 6.368769 3.449202 2.152377 3.909348 2.187256 1.095536 3.433576 2.812002 2.658096 4.173014 6.059746 6.126696 5.091721 4.358038 8.036653 7.239407 6.500641 6.874150 2.444063 5.002813 0.000000 7.338580 2.478961 4.644901 5.047768 5.956162 6.316836 7.050589 3.462436 3.906528 2.171912 2.162855 3.416202 1.095498 2.679610 4.207551 5.113855 4.378665 5.500876 6.403930 6.029406 6.893537 6.229087 6.989398 8.021952 4.998865 2.477590 4.332436 0.000000 9.414069 3.161053 6.601024 7.659908 7.122787 9.028179 8.597432 5.275335 4.248159 5.213839 2.845211 2.911970 4.193398 2.162144 1.109588 2.187245 7.594350 7.784676 7.184323 6.666491 9.842690 9.171146 8.746923 9.153850 4.708261 6.215017 2.358244 4.640951 0.000000 9.391608 3.155788 6.592314 7.788091 7.096198 8.997314 8.434209 5.278515 4.263070 5.211573 2.849643 2.929889 4.189738 2.161757 1.109542 2.187386 7.708556 8.148029 7.404473 6.474584 9.906241 8.934289 8.363976 9.012701 4.742474 6.201502 2.401937 4.628248 1.768385 0.000000 11.379161 2.767253 8.483925 9.349424 9.267632 10.752917 10.692396 7.084249 6.367446 6.554688 4.245058 4.991091 5.231256 2.831621 2.189440 1.103352 9.023030 9.523891 9.412942 8.900306 11.473433 10.802039 10.747418 11.373710 7.037323 7.346970 4.730388 5.130107 2.552457 3.108068 0.000000 11.708890 3.900795 8.860340 9.937147 9.417618 11.257330 10.824958 7.496750 6.521544 7.240053 4.779486 5.131280 6.017974 3.521186 2.187218 1.105091 9.763317 10.168407 9.589346 8.856717 12.092210 11.259813 10.826976 11.391440 6.989310 8.157543 4.545972 6.147395 2.525383 2.521937 1.794716 0.000000 11.358253 2.753036 8.474587 9.451553 9.245918 10.723600 10.559797 7.083874 6.376240 6.548422 4.244447 5.000477 5.223133 2.826522 2.189063 1.103295 9.115207 9.820714 9.581624 8.756646 11.524365 10.597544 10.435636 11.259391 7.060343 7.330263 4.753153 5.111831 3.107767 2.555986 1.772884 1.794871 0.000000 1.9146313 0.1915174 0.1767558 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= 187 187 187 187 187 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 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= 7452 LenP2D= 24400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.38D-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= 186 186 186 186 186 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.538202402892 -709.564142262305 -0.025939859413 -709.739891987444 -0.175749725139 -709.756492104203 -0.016600116759 -709.822167289550 -0.065675185347 -709.823601355920 -0.001434066370 -709.823784615442 -0.000183259522 -709.823826891502 -0.000042276060 -709.823833106860 -0.000006215358 -709.823625538830 0.000207568030 -709.823625976355 -0.000000437525 -709.823625912789 0.000000063565 -709.823626112235 -0.000000199446 -709.823626130362 -0.000000018127 -709.823626131305 -0.000000000942 -709.823626131485 -0.000000000180 -709.823626131504 -0.000000000019 -709.823626131487 0.000000000017 -709.823626131 18 7.068893873890e+02 -3.762164930205e+03 1.291359898269e+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. -1.25583160e+00 -9.47306678e-01 -1.76767504e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 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 -0.017886608 -0.001649473 0.007836067 0.036181339 0.067744315 0.010864369 -0.005417499 -0.001717700 0.012400482 0.004570801 0.005874275 -0.007754873 0.004607238 -0.003320037 -0.009006672 -0.003570510 0.008414258 0.007022460 -0.002786896 -0.009949293 0.004758191 -0.011282806 -0.001192906 -0.005987524 -0.004306535 -0.002162461 0.000269219 -0.002173675 0.002581243 0.000732724 0.007763608 0.005133830 0.000445324 0.004469324 -0.009639639 -0.000654286 0.002674771 0.010100422 0.002170487 -0.034327854 -0.059023297 -0.009441583 0.004842721 -0.008931937 -0.001680288 0.005805806 0.003324541 0.000651735 -0.007134489 -0.007367193 -0.000360474 -0.000362524 -0.001499602 -0.000932482 -0.000459233 0.001633280 -0.000574542 -0.007490623 0.006540596 0.001263184 0.005355031 0.004930764 -0.001874563 0.004373468 0.003495569 -0.003051792 0.004613446 -0.002326007 -0.003800381 0.005620352 -0.003971703 -0.002923175 0.001763116 -0.002926441 -0.000143208 0.001523136 0.002766363 0.000584074 0.001148723 -0.002059371 -0.000238916 0.000893795 -0.001570070 -0.000144223 -0.001394086 0.000054624 -0.000613191 -0.001451811 -0.000083082 0.000843877 0.000414632 0.001117829 0.003195938 0.003068490 -0.006411094 -0.001045602 0.000355353 0.002089401 -0.002810355 0.067744315 0.011464582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -709.834457586941 -709.834489836137 -0.000032249196 -709.834489616936 0.000000219202 -709.834490075499 -0.000000458564 -709.834490143766 -0.000000068267 -709.834490156274 -0.000000012509 -709.834490157379 -0.000000001104 -709.834490157439 -0.000000000060 -709.834490157416 0.000000000023 -709.834490157 9 7.062865402148e+02 -3.739608786941e+03 1.280436382440e+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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775735 -18.734889 -14.037811 -9.971615 -9.961698 -9.957778 -9.957126 -9.948394 -9.948219 -9.915434 -9.910070 -9.908844 -9.907440 -9.905968 -9.897713 -9.874765 -0.951797 -0.928458 -0.879351 -0.777616 -0.723546 -0.708232 -0.689198 -0.681145 -0.642704 -0.613642 -0.587211 -0.558616 -0.546348 -0.522173 -0.498387 -0.483214 -0.445384 -0.441114 -0.439906 -0.427957 -0.411762 -0.404820 -0.402827 -0.396209 -0.387249 -0.384935 -0.364773 -0.358508 -0.345280 -0.342827 -0.339011 -0.333491 -0.316030 -0.312607 -0.309043 -0.293195 -0.288972 -0.276613 -0.259006 -0.232682 -0.220740 -0.187059 -0.179922 -0.077118 -0.042593 0.006359 0.036353 0.067829 0.076830 0.086154 0.088470 0.096385 0.101039 0.102720 0.111398 0.119974 0.121734 0.132091 0.148021 0.155866 0.157618 0.163468 0.164250 0.169409 0.172820 0.180890 0.183720 0.185820 0.194563 0.196762 0.199836 0.203847 0.210046 0.211705 0.233711 0.253454 0.255775 0.271421 0.274149 0.278304 0.281765 0.285896 0.291778 0.299744 0.311283 0.320282 0.324535 0.327353 0.331571 0.336152 0.345073 0.355438 0.364295 0.367098 0.370377 0.381633 0.384245 0.388491 0.406341 0.419948 0.422976 0.432821 0.440170 0.447713 0.457832 0.463711 0.474155 0.483632 0.490076 0.506906 0.524176 0.540628 0.557130 0.593924 0.608802 0.617822 0.641798 0.658203 0.681802 0.703042 0.718501 0.729553 0.773242 0.792158 0.829221 0.840840 0.876572 0.880640 0.895357 0.907463 0.911865 0.929166 0.943501 0.949208 0.962554 0.969082 0.997508 1.017474 1.040178 1.043815 1.070901 1.080281 1.085234 1.094306 1.096118 1.103204 1.112996 1.123084 1.144080 1.153989 1.176613 1.186771 1.231642 1.278756 1.308105 1.350028 1.416197 1.468391 1.482311 1.513239 1.680980 1.684355 22.299890 22.462932 22.517729 22.532388 22.568541 22.577711 22.584753 22.607279 22.632796 22.666886 22.691153 22.742342 22.785228 31.540315 41.505574 41.561553 29.118197 29.117345 22.047313 15.956299 15.957093 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-0.64219 -0.06839 0.19398 0.06900 0.23412 0.06847 0.00735 0.00029 0.17350 -0.01245 -0.03733 -0.00360 0.00541 -0.00335 0.03408 -0.07460 0.05322 0.03908 -0.01002 0.11007 -0.01340 -0.00515 0.00508 -0.00190 -0.00030 0.01145 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13243 0.85934 0.95094 0.90222 1.15689 0.96341 1.28016 0.39335 0.16718 0.43480 1.13254 0.85917 0.97454 0.86786 1.28995 1.11165 0.96383 0.41108 0.26438 0.36587 1.15915 0.83112 0.81104 0.73677 0.93908 0.95506 1.18178 0.08755 0.09806 0.39042 1.17429 0.81420 0.73399 0.62105 0.87000 0.87109 0.90518 0.06626 0.13614 0.16565 1.17429 0.81423 0.73348 0.62131 0.88527 0.81823 0.94425 0.07355 0.10558 0.19497 1.17440 0.81416 0.74511 0.60765 0.86863 0.76920 0.95175 0.10830 0.08726 0.17980 1.17440 0.81414 0.74319 0.62134 0.84717 0.85334 0.88878 0.09521 0.13040 0.14868 1.17443 0.81405 0.76894 0.31567 0.83122 0.95033 0.77691 -0.09333 -0.21199 0.19247 1.17430 0.81406 0.74274 0.54902 0.91853 0.91373 0.80631 0.06376 0.12704 0.27913 1.17431 0.81408 0.74444 0.54570 0.92551 0.90892 0.80107 0.10280 0.09669 0.26997 1.17433 0.81390 0.74929 0.46676 0.89965 0.91079 0.80857 -0.08571 -0.28747 0.24066 1.17440 0.81392 0.75067 0.58850 0.92843 0.93753 0.73948 0.06933 0.12132 0.24520 1.17441 0.81397 0.75438 0.56919 0.92692 0.95189 0.72221 0.09209 0.15603 0.21724 1.17464 0.81378 0.78942 0.35923 0.91818 0.87250 0.66338 0.03505 0.07187 0.18898 1.17426 0.81418 0.72436 0.63968 0.87738 0.88746 0.91436 0.08548 0.17576 0.18765 1.17424 0.81436 0.72362 0.69360 0.85163 0.92285 0.93255 0.13561 0.19225 0.24690 0.51526 0.26960 0.50995 0.26122 0.51022 0.26587 0.51374 0.26565 0.51492 0.26267 0.51171 0.29133 0.51174 0.29285 0.51503 0.26075 0.51813 0.25600 0.51772 0.26459 0.51829 0.24270 0.50995 0.21612 0.50907 0.26548 0.50896 0.26377 0.50905 0.26142 0.51115 0.28414 0.50895 0.26056 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 O O N 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 -0.240716 -0.240864 -0.190042 -0.357867 -0.365152 -0.306268 -0.316664 0.481295 -0.388612 -0.383482 0.309231 -0.368777 -0.378327 0.112956 -0.480554 -0.687586 0.215134 0.228831 0.223912 0.220604 0.222410 0.196961 0.195406 0.224222 0.225870 0.217693 0.239006 0.273929 0.225447 0.227273 0.229535 0.204708 0.230489 0.00000 -1.39036670e+00 -1.01473023e+00 -8.70478098e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5340 -2.5792 -0.2213 4.3806 -113.8578 -87.9028 -96.7939 -13.6476 1.0657 1.4444 -14.3396 11.6154 2.7243 -13.6476 1.0657 1.4444 27.0039 1.8754 -15.7295 -39.3317 -40.0766 -15.6546 -5.6404 2.4033 -5.1655 -8.1739 -7810.5884 -724.8857 -183.0742 -233.2105 -9.5950 20.6328 -30.4228 -46.2444 -35.0378 -1226.4537 -1148.0334 -162.9858 15.0689 -16.6950 15.8716 0 -709.8344902 9.316E-9 2.395E-5 -10.6611747,8.6357309,2.0254438,-10.1466692,0.7922999,1.0738391 C01 [X(C13H17N1O2)] -1.3903667 -1.0147302 -0.0870478 @ 0.000015502 -0.000006892 -0.000008387 0.000025414 0.000040146 0.000008149 0.000051898 0.000013557 0.000040406 0.000041548 -0.000056565 -0.000029868 0.000021495 0.000021980 0.000012450 -0.000003656 0.000024289 -0.000019537 -0.000008571 0.000002438 -0.000020880 -0.000084931 0.000003674 0.000043620 0.000046458 -0.000003451 -0.000016742 0.000006940 -0.000008652 -0.000000186 0.000070209 0.000025495 0.000007946 -0.000035665 -0.000002168 -0.000005123 -0.000024807 -0.000020331 -0.000027541 -0.000091796 -0.000080151 -0.000011176 0.000005436 0.000029338 0.000003713 -0.000005935 -0.000014395 0.000002448 0.000024424 0.000031520 -0.000003836 0.000001102 0.000011458 -0.000007291 0.000000284 0.000007163 -0.000016419 0.000009343 -0.000019766 -0.000006970 -0.000012521 -0.000009200 0.000002873 -0.000009039 -0.000009955 0.000005460 0.000003142 -0.000002654 0.000008287 -0.000016107 0.000006377 0.000011837 -0.000007013 0.000003456 0.000007124 -0.000014517 0.000002572 0.000002856 -0.000001954 0.000003661 0.000004741 -0.000004131 0.000003276 0.000006749 0.000005673 -0.000000906 0.000001100 -0.000000751 -0.000001513 -0.000000461 -0.000003102 -0.000002238 -0.000008323 -0.000003836 0.000015412 0.000003885 -0.000000537 -0.000006977 0.000009095 202.1445999999999 AuxInfo=1/0/N:16,15,12,13,9,10,4,5,6,7,11,8,14,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.1/rA:33OO1NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;;s9s11;s10s11;s2s11;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000268475 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,12,13,9,10,4,5,6,7,11,8,14,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.1/rA:33OO1NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;;s9s11;s10s11;s2s11;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1425.inp" -scrdir="/scratch/" chk=000268475-Freq.chk nprocshared=4 mem=7GB #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 000268475 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 16 16 14 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 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| 0.000242 0.000053 0.027421 0.008624 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.802592e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.0513742750 194 452 194 59 59 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,12,13,9,10,4,5,6,7,11,8,14,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.1/rA:33OO1NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;;s9s11;s10s11;s2s11;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.369826 0.000000 2.904923 6.500467 0.000000 2.478097 7.203437 1.483801 0.000000 2.496401 7.559557 1.479062 2.467843 0.000000 1.471114 8.532928 2.489312 1.537458 2.886029 0.000000 1.468973 8.836177 2.483075 2.866842 1.541631 2.392390 0.000000 4.312393 5.123775 1.407474 2.520809 2.511405 3.769691 3.766261 0.000000 5.209108 4.871531 2.478453 3.790962 2.918126 4.967227 4.361652 1.431960 0.000000 5.200981 4.239614 2.476317 2.997408 3.833172 4.294674 4.902242 1.434372 2.446058 0.000000 7.200053 2.405573 4.295518 5.231945 5.212798 6.559536 6.552384 2.888491 2.466006 2.466119 0.000000 6.580172 3.708978 3.761550 4.957885 4.321691 6.218190 5.745390 2.470749 1.404956 2.814102 1.420924 0.000000 6.568043 2.840628 3.754604 4.378560 4.976524 5.692972 6.158340 2.467006 2.811183 1.399017 1.424249 2.430609 0.000000 8.691013 1.270756 5.786879 6.680772 6.680522 8.017760 8.026423 4.380092 3.852653 3.814099 1.492400 2.567068 2.514509 0.000000 9.566209 2.441242 6.696340 7.755891 7.338015 9.075346 8.740610 5.320420 4.423191 5.071003 2.605075 3.018431 3.906238 1.536662 0.000000 11.056467 2.805727 8.168810 9.164071 8.864517 10.499455 10.256622 6.775575 5.949556 6.366319 3.947559 4.545117 5.080618 2.566690 1.538154 0.000000 3.419766 6.700635 2.134705 1.100232 3.417652 2.163965 3.848460 2.674492 4.080754 2.575015 4.995004 5.028007 3.908119 6.358651 7.587314 8.905141 0.000000 2.755959 7.553579 2.131819 1.112842 2.789236 2.170434 3.310262 3.021574 4.105697 3.547644 5.588404 5.254148 4.826522 7.006204 8.021817 9.424983 1.787304 0.000000 2.818041 7.905053 2.144935 2.831061 1.113279 3.381183 2.184284 3.010781 3.224396 4.332215 5.551949 4.583582 5.409975 6.986118 7.558398 9.083481 3.837324 2.698260 0.000000 3.421150 7.353632 2.122090 3.410335 1.103140 3.839536 2.151280 2.664336 2.591030 4.052996 4.973793 3.912787 4.992346 6.372531 6.856485 8.387392 4.231644 3.811351 1.796220 0.000000 2.062685 9.204691 3.444465 2.185917 3.874361 1.102131 3.323674 4.648224 5.899560 4.996476 7.351896 7.110306 6.379712 8.780502 9.906351 11.296679 2.539676 2.470039 4.186296 4.882755 0.000000 2.122705 8.462645 2.788767 2.183630 3.283872 1.111584 2.655701 3.926793 5.142633 4.314911 6.578968 6.321400 5.667940 7.999812 9.090061 10.482255 2.486269 3.094913 4.042943 4.023281 1.810030 0.000000 2.119111 8.779619 2.788378 3.276968 2.180418 2.655707 1.111871 3.929540 4.556717 4.934992 6.578232 5.855620 6.148643 8.015193 8.756972 10.241643 4.062133 3.993432 3.097771 2.436009 3.641636 2.431396 0.000000 2.061918 9.682028 3.435797 3.851938 2.185845 3.324953 1.102281 4.642030 5.007896 5.878037 7.339091 6.388415 7.082085 8.792158 9.372765 10.904475 4.883653 4.102873 2.464476 2.540596 4.111455 3.643935 1.808461 0.000000 5.052566 5.823758 2.736390 4.120417 2.578158 5.126167 4.032892 2.198387 1.093346 3.448844 3.440656 2.151789 3.903685 4.717125 5.024687 6.561161 4.654321 4.329959 2.725347 2.018386 6.094707 5.378789 4.336723 4.463399 0.000000 5.034856 4.861305 2.731269 2.722072 4.203799 3.887183 5.010890 2.201146 3.449338 1.093911 3.441793 3.907389 2.147458 4.661807 6.021278 7.227832 1.949566 3.363094 4.743585 4.620131 4.425459 3.843543 4.998409 6.062568 4.374920 0.000000 7.324732 4.072443 4.628747 5.897555 4.931522 7.115617 6.368769 3.449202 2.152378 3.909348 2.187256 1.095536 3.433576 2.812002 2.658096 4.173014 6.059746 6.126697 5.091721 4.358038 8.036653 7.239407 6.500641 6.874150 2.444063 5.002814 0.000000 7.338580 2.478962 4.644900 5.047768 5.956162 6.316836 7.050589 3.462436 3.906528 2.171911 2.162855 3.416202 1.095498 2.679610 4.207551 5.113856 4.378665 5.500876 6.403931 6.029406 6.893536 6.229087 6.989398 8.021951 4.998865 2.477590 4.332436 0.000000 9.414069 3.161052 6.601023 7.659908 7.122787 9.028179 8.597432 5.275335 4.248159 5.213839 2.845211 2.911970 4.193397 2.162144 1.109588 2.187245 7.594350 7.784677 7.184324 6.666491 9.842689 9.171146 8.746923 9.153850 4.708260 6.215017 2.358244 4.640951 0.000000 9.391608 3.155788 6.592313 7.788091 7.096198 8.997314 8.434209 5.278515 4.263070 5.211573 2.849643 2.929889 4.189738 2.161757 1.109541 2.187385 7.708557 8.148029 7.404474 6.474584 9.906241 8.934289 8.363976 9.012700 4.742474 6.201502 2.401937 4.628249 1.768385 0.000000 11.379162 2.767253 8.483925 9.349425 9.267633 10.752918 10.692396 7.084250 6.367447 6.554688 4.245059 4.991092 5.231256 2.831622 2.189440 1.103353 9.023030 9.523892 9.412942 8.900307 11.473433 10.802040 10.747418 11.373710 7.037323 7.346971 4.730389 5.130107 2.552457 3.108068 0.000000 11.708890 3.900796 8.860340 9.937148 9.417618 11.257330 10.824958 7.496750 6.521545 7.240053 4.779486 5.131280 6.017973 3.521187 2.187218 1.105091 9.763317 10.168407 9.589346 8.856718 12.092210 11.259813 10.826976 11.391440 6.989310 8.157543 4.545972 6.147395 2.525383 2.521937 1.794717 0.000000 11.358253 2.753036 8.474587 9.451553 9.245918 10.723600 10.559797 7.083874 6.376240 6.548422 4.244447 5.000477 5.223132 2.826522 2.189063 1.103295 9.115207 9.820714 9.581624 8.756646 11.524365 10.597544 10.435636 11.259390 7.060343 7.330263 4.753153 5.111832 3.107767 2.555985 1.772884 1.794871 0.000000 C13H17NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,12,13,9,10,4,5,6,7,11,8,14,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.1/rA:33OO1NCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;;s9s11;s10s11;s2s11;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9146311 0.1915174 0.1767558 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= 7452 LenP2D= 24400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.38D-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= 187 187 187 187 187 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.554961954723 -709.545963056783 0.008998897940 -709.731245771055 -0.185282714272 -709.758133775399 -0.026888004344 -709.830993954588 -0.072860179189 -709.833926109836 -0.002932155248 -709.834309347113 -0.000383237277 -709.834449517900 -0.000140170787 -709.834462685378 -0.000013167479 -709.834467534818 -0.000004849439 -709.834467792266 -0.000000257448 -709.834467864689 -0.000000072424 -709.834467957011 -0.000000092322 -709.834467991344 -0.000000034333 -709.834467992977 -0.000000001633 -709.834467993048 -0.000000000071 -709.834467993070 -0.000000000022 -709.834467993074 -0.000000000005 -709.834467993 18 7.062867449471e+02 -3.739609039444e+03 1.280436452229e+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= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615158. 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= 7.97D-15 1.00D-09 XBig12= 7.67D+02 2.43D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 2.96D+02 2.33D+00. 99 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 7.54D-01 6.78D-02. 99 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 4.20D-04 1.55D-03. 62 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 3.51D-08 2.01D-05. 5 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 3.52D-12 2.22D-07. 2 vectors produced by pass 6 Test12= 7.97D-15 1.00D-09 XBig12= 1.32D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 465 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.423 4.981 146.402 -3.857 -2.889 89.945 481.771 40.921 296.185 -14.949 -13.041 147.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1819.700S Thu Mar 1 12:29:01 2018 -18.77574 -18.73488 -14.03781 -9.97161 -9.96170 -9.95777 -9.95713 -9.94839 -9.94822 -9.91543 -9.91007 -9.90884 -9.90744 -9.90596 -9.89771 -9.87476 -0.95179 -0.92845 -0.87935 -0.77762 -0.72355 -0.70823 -0.68920 -0.68115 -0.64270 -0.61364 -0.58721 -0.55862 -0.54635 -0.52217 -0.49838 -0.48321 -0.44538 -0.44111 -0.43991 -0.42795 -0.41176 -0.40482 -0.40283 -0.39621 -0.38725 -0.38494 -0.36478 -0.35851 -0.34528 -0.34282 -0.33901 -0.33349 -0.31603 -0.31261 -0.30904 -0.29319 -0.28897 -0.27661 -0.25901 -0.23268 -0.22075 -0.18706 -0.17992 -0.07712 -0.04259 0.00636 0.03635 0.06783 0.07683 0.08615 0.08846 0.09638 0.10104 0.10272 0.11140 0.11998 0.12173 0.13209 0.14802 0.15587 0.15762 0.16347 0.16426 0.16941 0.17282 0.18089 0.18373 0.18583 0.19456 0.19676 0.19983 0.20384 0.21004 0.21171 0.23370 0.25345 0.25578 0.27143 0.27414 0.27832 0.28176 0.28589 0.29179 0.29975 0.31128 0.32025 0.32453 0.32735 0.33160 0.33616 0.34505 0.35543 0.36429 0.36711 0.37039 0.38161 0.38426 0.38850 0.40636 0.41996 0.42301 0.43282 0.44018 0.44771 0.45783 0.46374 0.47416 0.48365 0.49010 0.50692 0.52419 0.54064 0.55713 0.59394 0.60883 0.61783 0.64182 0.65824 0.68181 0.70304 0.71850 0.72958 0.77325 0.79216 0.82924 0.84086 0.87659 0.88064 0.89536 0.90746 0.91187 0.92917 0.94350 0.94921 0.96256 0.96907 0.99750 1.01747 1.04021 1.04386 1.07087 1.08028 1.08523 1.09431 1.09612 1.10320 1.11300 1.12308 1.14407 1.15396 1.17661 1.18674 1.23163 1.27875 1.30810 1.35001 1.41618 1.46842 1.48233 1.51324 1.68098 1.68435 22.29989 22.46293 22.51773 22.53239 22.56854 22.57772 22.58476 22.60728 22.63280 22.66690 22.69116 22.74234 22.78523 31.54031 41.50557 41.56156 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 O O N 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 -0.240680 -0.240893 -0.189954 -0.357812 -0.365238 -0.306538 -0.316544 0.481307 -0.388614 -0.383560 0.309335 -0.368819 -0.378376 0.113070 -0.480572 -0.687630 0.215130 0.228831 0.223915 0.220600 0.222457 0.197028 0.195370 0.224212 0.225902 0.217672 0.239019 0.273921 0.225447 0.227261 0.229531 0.204719 0.230503 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.240680 -0.240893 -0.189954 0.086149 0.079278 0.112947 0.103037 0.481307 -0.162712 -0.165888 0.309335 -0.129800 -0.104455 0.113070 -0.027864 -0.022876 0.00000 -1.38246770e+00 -1.02758924e+00 5.21089632e-02 2.71423374e+02 4.98132115e+00 1.46401731e+02 -3.85705384e+00 -2.88903141e+00 8.99445081e+01 -9.6606 -0.0006 -0.0004 0.0007 1.6000 7.0989 34.0753 38.3872 58.8183 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 33.6047 38.3528 58.7458 76.1727 84.6255 111.6804 172.3188 192.0188 220.5086 229.5564 237.4018 289.5097 300.8870 377.3240 385.3928 411.4354 428.3326 455.4460 475.0547 498.2485 532.6086 565.3740 619.1666 630.7322 686.7323 732.1507 753.5177 795.8008 801.6662 815.5175 832.4208 841.1356 911.4348 915.8669 947.2150 950.9934 990.9073 997.8890 1016.5223 1018.6922 1042.5266 1053.4784 1067.2465 1081.9446 1092.0270 1103.1626 1128.6391 1171.5922 1197.6697 1204.4079 1228.7726 1247.4730 1255.2444 1260.1780 1284.7872 1312.4976 1333.8480 1336.7955 1347.3224 1362.8735 1370.8898 1373.8716 1382.9985 1394.2780 1439.0469 1441.3784 1447.1650 1450.6785 1454.5917 1461.6417 1467.2884 1477.8990 1516.5572 1544.5130 1582.2884 1626.4673 2928.2871 2936.3317 2953.9555 2959.4801 2965.5664 2995.5948 3012.2242 3065.5696 3084.6444 3088.6567 3090.8394 3098.0995 3100.5447 3136.5368 3140.9562 3160.7477 3166.5435 4.4130 3.6997 2.5661 4.4527 2.2628 4.1431 2.1810 1.6025 3.5525 2.1778 3.6942 4.0727 3.8328 2.7252 2.9490 2.9408 4.8651 2.8377 3.9918 3.1444 3.2960 2.0791 2.6858 6.7321 3.2597 2.9238 4.5269 1.5537 2.4397 1.6348 1.7182 1.6408 3.5251 2.6486 3.8335 1.4461 1.3433 2.5637 2.2460 1.6292 2.3660 1.9506 1.6451 4.7831 2.6840 2.1647 1.5048 3.0140 1.1698 1.1641 1.6542 1.1865 1.7005 1.3006 1.1954 1.3677 1.9642 1.3323 1.2979 1.3439 3.2933 1.7772 1.6992 1.2112 1.1730 2.9791 1.0842 1.0953 1.1147 1.1384 1.0393 1.0537 2.8782 6.4006 7.7453 6.4040 1.0694 1.0715 1.0669 1.0668 1.0598 1.0365 1.0984 1.0917 1.0960 1.0979 1.1000 1.0896 1.0998 1.0875 1.0866 1.0950 1.0948 0.0029 0.0032 0.0052 0.0152 0.0095 0.0304 0.0382 0.0348 0.1018 0.0676 0.1227 0.2011 0.2044 0.2286 0.2581 0.2933 0.5259 0.3468 0.5308 0.4599 0.5509 0.3916 0.6066 1.5779 0.9057 0.9234 1.5144 0.5797 0.9238 0.6406 0.7015 0.6840 1.7253 1.3090 2.0265 0.7706 0.7771 1.5041 1.3674 0.9961 1.5151 1.2755 1.1040 3.2989 1.8858 1.5521 1.1294 2.4375 0.9886 0.9949 1.4716 1.0879 1.5787 1.2169 1.1626 1.3881 2.0590 1.4027 1.3882 1.4707 3.6466 1.9765 1.9149 1.3873 1.4311 3.6467 1.3378 1.3581 1.3896 1.4330 1.3184 1.3560 3.9002 8.9960 11.4252 9.9814 5.4029 5.4433 5.4849 5.5051 5.4915 5.4799 5.8718 6.0448 6.1444 6.1708 6.1915 6.1617 6.2292 6.3037 6.3163 6.4452 6.4678 0.5333 3.1839 0.7695 1.7230 1.1864 1.4787 2.1987 1.7515 4.4987 1.8226 6.5795 25.5049 10.2927 1.3350 0.8887 1.0909 3.7088 0.4379 11.1598 6.5357 3.7871 11.5162 37.8623 0.3854 1.5280 3.1072 6.6087 54.8909 10.9065 2.8713 9.2468 16.7029 78.6774 22.5919 30.1911 2.4390 1.6565 1.1273 10.3495 29.2622 13.7256 15.6494 1.5098 50.1250 2.1042 19.3190 6.3277 16.7875 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