Gaussian 09 GINC-KIMIK2023 CBGUSER 000191661 EM64L-G09RevD.01 19-Oct-2017 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:8,13,16,14,15,11,12,6,7,4,10,9,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:33OO1NCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s1s6;s4;s5;s2s3;s9;s9;s10;s11;s12;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21650.inp" -scrdir="/scratch/" chk=000191661.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 000191661 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 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 5 7 10 4 6 10 5 8 17 9 18 7 19 20 21 22 23 24 25 11 12 13 14 26 15 27 28 29 30 16 31 16 32 33 1.4477 1.4411 1.2248 1.4941 1.4814 1.4024 1.5556 1.5302 1.1302 1.5146 1.1197 1.5389 1.1078 1.116 1.1041 1.1045 1.0957 1.0973 1.098 1.4055 1.3994 1.5015 1.3954 1.0912 1.399 1.0968 1.0974 1.1039 1.0972 1.3998 1.0882 1.3971 1.0892 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 3 3 3 5 5 8 1 1 1 4 4 9 3 3 3 7 7 19 1 1 1 6 6 21 4 4 4 23 23 24 5 5 11 2 2 3 9 9 14 9 9 15 10 10 10 28 28 29 11 11 16 12 12 16 14 14 15 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 7 6 10 10 5 8 17 8 17 17 4 9 18 9 18 18 7 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 11 12 12 3 13 13 14 26 26 15 27 27 28 29 30 29 30 30 16 31 31 16 32 32 15 33 33 114.1898 114.6984 119.1318 124.5637 109.9697 110.3632 107.8146 110.4881 109.2717 108.8765 110.1279 110.3953 100.3266 115.516 110.0727 109.3366 109.5618 111.7548 108.1807 110.6837 109.7914 106.7902 109.9667 102.2783 109.1575 112.4357 112.221 110.2998 111.1022 111.2008 111.8142 107.3076 107.5249 107.6791 117.7542 122.7938 119.4249 119.0479 122.4285 118.4701 120.3494 119.2511 120.3985 120.1122 120.7217 119.161 112.2218 109.3202 112.6481 106.8201 108.6336 106.8986 120.0341 119.969 119.9967 120.3138 119.5435 120.1426 119.7651 120.0695 120.1654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 7 7 7 5 5 5 6 6 6 10 10 10 4 4 4 10 10 10 4 4 6 6 3 3 3 8 8 8 17 17 17 3 3 3 5 5 5 17 17 17 1 1 4 4 18 18 3 3 3 19 19 19 20 20 20 5 5 12 12 5 5 11 11 2 2 2 3 3 3 9 9 26 26 9 9 27 27 11 11 31 31 12 12 32 32 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 5 7 7 7 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 9 18 6 21 22 5 8 17 5 8 17 7 19 20 7 19 20 2 13 2 13 1 9 18 1 9 18 1 9 18 23 24 25 23 24 25 23 24 25 11 12 11 12 11 12 1 21 22 1 21 22 1 21 22 14 26 14 26 15 27 15 27 28 29 30 28 29 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 58.0706 -70.6654 174.0683 -60.1019 -179.7473 63.4142 51.3637 -70.7837 170.4166 -114.8515 123.0011 4.2014 -53.1538 -176.2048 66.5102 112.2062 -10.8448 -128.1298 -6.0176 176.578 -170.7767 11.8189 -51.1327 74.7561 -160.8384 70.9406 -163.1706 -38.7651 -169.2893 -43.4005 81.005 -167.5144 -48.0602 72.345 70.644 -169.9018 -49.4966 -49.3639 70.0903 -169.5045 -38.9568 142.9479 -164.7089 17.1958 70.5034 -107.5919 54.9785 168.232 -66.7291 178.661 -68.0855 56.9534 -63.6927 49.5608 174.5997 -178.1287 2.2366 0.033 -179.6016 177.9002 -2.9307 -0.1645 179.0045 115.2051 -3.1195 -121.8078 -67.4832 174.1922 55.5039 0.1636 179.9859 179.794 -0.3837 0.1002 179.9718 -179.0818 0.7899 -0.2282 179.7637 179.9495 -0.0586 0.0968 -179.895 -179.774 0.2341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 198 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= 8039 LenP2D= 27044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.02D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00386 0.00561 0.00713 0.00864 0.01155 0.01454 0.01585 0.01686 0.02045 0.02087 0.02094 0.02109 0.02114 0.02117 0.02127 0.02198 0.03455 0.03756 0.04180 0.04458 0.04926 0.05369 0.05457 0.05566 0.05708 0.06054 0.06182 0.06773 0.07042 0.07607 0.08283 0.08879 0.09174 0.10904 0.11626 0.12704 0.14838 0.15353 0.15867 0.15991 0.16000 0.16000 0.16001 0.16010 0.16026 0.16075 0.16184 0.16310 0.17779 0.19971 0.21980 0.22013 0.22522 0.22661 0.23755 0.25201 0.25880 0.27105 0.28236 0.29312 0.30577 0.30782 0.31200 0.31614 0.31801 0.32009 0.32566 0.32819 0.33208 0.33299 0.33305 0.33954 0.33964 0.33995 0.34038 0.34112 0.34271 0.34695 0.34872 0.34933 0.35026 0.35187 0.36999 0.40959 0.41603 0.42954 0.43642 0.45444 0.45903 0.46027 0.49451 0.81767 RFO step: Lambda=-9.01094312D-08. 1 2 0.00089731 0.00000038 0.00000037 0.00000029 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 D84 D85 2.82859 2.78283 2.40965 2.82027 2.79152 2.63123 2.93011 2.91966 2.08490 2.89790 2.09063 2.91473 2.08130 2.09477 2.08376 2.09564 2.08856 2.08591 2.08643 2.68458 2.67956 2.88708 2.66571 2.07159 2.67436 2.07044 2.08972 2.07819 2.08824 2.67507 2.07121 2.66925 2.07100 2.07110 1.93709 2.01465 2.08042 2.18707 1.91323 1.94308 1.84500 1.94336 1.92334 1.89328 1.91162 1.93137 1.78011 2.03083 1.88708 1.90553 1.91689 1.92270 1.91964 1.91192 1.90797 1.88438 1.93327 1.83618 1.92156 1.93402 1.92371 1.91337 1.91893 1.92479 1.94868 1.88310 1.88060 1.90605 2.05229 2.15734 2.07322 2.11557 2.11057 2.05700 2.11021 2.07341 2.09947 2.09945 2.10986 2.07388 1.94882 1.87338 1.96157 1.89171 1.88742 1.89932 2.09444 2.09270 2.09604 2.10384 2.08408 2.09526 2.08520 2.09891 2.09907 1.05307 -1.20857 3.04930 -1.05270 3.13973 1.07951 0.92229 -1.23574 2.99497 -2.26594 1.85921 -0.19327 -0.91125 -3.01869 1.18936 2.28025 0.17280 -1.90233 0.07235 -3.07983 -3.12087 0.01013 -0.95436 1.25185 -2.88065 1.20351 -2.87346 -0.72277 -2.97793 -0.77172 1.37897 -2.96949 -0.89509 1.22736 1.17289 -3.03589 -0.91345 -0.94646 1.12794 -3.03280 -0.84282 2.32714 -3.03914 0.13083 1.10297 -2.01025 0.95075 2.98187 -1.18019 3.06469 -1.18738 0.93374 -1.15691 0.87420 2.99532 -3.11211 0.04356 0.00252 -3.12500 3.10852 -0.03170 -0.00438 3.13859 1.97555 -0.09536 -2.18303 -1.15549 3.05678 0.96912 0.00098 3.13880 3.12829 -0.01708 0.00278 -3.14013 -3.14016 0.00011 -0.00264 3.13770 -3.14045 -0.00011 0.00077 -3.13957 -3.13949 0.00335 -0.00003 -0.00008 -0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00005 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 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 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00006 -0.00003 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00001 -0.00002 -0.00005 -0.00003 0.00000 0.00006 0.00004 -0.00002 -0.00006 -0.00007 -0.00006 0.00001 0.00009 0.00009 0.00002 -0.00001 -0.00001 -0.00004 0.00007 -0.00002 0.00003 -0.00007 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00001 0.00003 -0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00018 0.00026 0.00022 0.00001 0.00004 0.00005 0.00009 0.00008 0.00011 -0.00025 -0.00027 -0.00023 0.00010 0.00015 0.00019 0.00047 0.00052 0.00056 0.00016 0.00012 -0.00023 -0.00026 -0.00024 -0.00037 -0.00018 -0.00027 -0.00040 -0.00021 -0.00023 -0.00036 -0.00017 -0.00005 -0.00007 -0.00007 -0.00001 -0.00003 -0.00003 -0.00008 -0.00010 -0.00010 -0.00018 -0.00036 -0.00005 -0.00023 -0.00024 -0.00042 -0.00014 -0.00022 -0.00016 -0.00018 -0.00025 -0.00020 -0.00019 -0.00026 -0.00021 -0.00009 -0.00011 0.00008 0.00006 0.00011 0.00012 -0.00007 -0.00006 0.00003 0.00005 0.00006 0.00006 0.00008 0.00009 -0.00004 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00023 -0.00004 0.00001 0.00003 0.00008 0.00019 0.00013 -0.00003 0.00010 0.00000 0.00012 -0.00006 0.00003 0.00002 0.00002 -0.00003 -0.00001 -0.00005 -0.00002 -0.00006 0.00006 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00005 -0.00003 -0.00002 -0.00008 -0.00001 -0.00003 -0.00005 -0.00006 -0.00012 0.00021 0.00012 0.00002 0.00001 -0.00002 -0.00010 -0.00003 -0.00011 -0.00014 -0.00007 0.00029 -0.00001 0.00000 0.00003 0.00012 0.00010 -0.00007 -0.00028 0.00009 -0.00002 0.00010 0.00012 0.00004 -0.00008 -0.00015 0.00004 0.00010 -0.00016 0.00004 -0.00006 0.00004 -0.00013 0.00016 -0.00003 -0.00010 0.00004 0.00006 0.00000 0.00004 -0.00005 0.00002 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-0.00001 0.00001 -0.00068 -0.00103 -0.00052 -0.00087 -0.00090 -0.00125 -0.00002 0.00004 -0.00012 0.00007 0.00014 -0.00003 -0.00004 0.00003 -0.00014 -0.00012 -0.00013 0.00022 0.00020 0.00013 0.00015 -0.00022 -0.00021 -0.00075 -0.00068 -0.00080 -0.00088 -0.00082 -0.00094 -0.00009 -0.00014 -0.00008 -0.00012 0.00009 0.00006 0.00008 0.00005 -0.00004 0.00005 0.00001 0.00010 0.00004 -0.00005 0.00007 -0.00002 2.82854 2.78260 2.40960 2.82027 2.79155 2.63129 2.93024 2.91975 2.08486 2.89797 2.09065 2.91484 2.08125 2.09480 2.08378 2.09566 2.08852 2.08589 2.08638 2.68456 2.67952 2.88711 2.66566 2.07158 2.67433 2.07041 2.08968 2.07817 2.08818 2.67504 2.07119 2.66918 2.07099 2.07107 1.93699 2.01458 2.08030 2.18725 1.91331 1.94308 1.84501 1.94339 1.92328 1.89323 1.91146 1.93117 1.77998 2.03112 1.88715 1.90562 1.91693 1.92280 1.91974 1.91182 1.90776 1.88445 1.93329 1.83621 1.92166 1.93406 1.92365 1.91325 1.91897 1.92490 1.94854 1.88312 1.88055 1.90608 2.05215 2.15751 2.07319 2.11547 2.11058 2.05709 2.11022 2.07345 2.09943 2.09946 2.10987 2.07386 1.94857 1.87342 1.96158 1.89176 1.88751 1.89939 2.09445 2.09268 2.09605 2.10385 2.08408 2.09526 2.08519 2.09894 2.09906 1.05341 -1.20833 3.04960 -1.05298 3.13938 1.07923 0.92217 -1.23596 2.99480 -2.26588 1.85918 -0.19324 -0.91094 -3.01836 1.18950 2.28035 0.17294 -1.90240 0.07262 -3.07942 -3.12039 0.01075 -0.95456 1.25147 -2.88065 1.20338 -2.87378 -0.72271 -2.97815 -0.77212 1.37895 -2.96959 -0.89507 1.22738 1.17268 -3.03599 -0.91354 -0.94658 1.12793 -3.03280 -0.84350 2.32611 -3.03965 0.12996 1.10207 -2.01150 0.95073 2.98192 -1.18032 3.06476 -1.18724 0.93372 -1.15695 0.87423 2.99518 -3.11222 0.04343 0.00274 -3.12479 3.10865 -0.03155 -0.00460 3.13838 1.97480 -0.09605 -2.18383 -1.15637 3.05597 0.96818 0.00089 3.13866 3.12822 -0.01720 0.00287 -3.14007 -3.14008 0.00016 -0.00267 3.13775 -3.14044 -0.00001 0.00081 -3.13962 -3.13942 0.00334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000015 0.004676 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.406904e-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 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 5 7 10 4 6 10 5 8 17 9 18 7 19 20 21 22 23 24 25 11 12 13 14 26 15 27 28 29 30 16 31 16 32 33 1.4968 1.4726 1.2751 1.4924 1.4772 1.3924 1.5505 1.545 1.1033 1.5335 1.1063 1.5424 1.1014 1.1085 1.1027 1.109 1.1052 1.1038 1.1041 1.4206 1.418 1.5278 1.4106 1.0962 1.4152 1.0956 1.1058 1.0997 1.105 1.4156 1.096 1.4125 1.0959 1.096 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 4 4 6 3 3 3 5 5 8 1 1 1 4 4 9 3 3 3 7 7 19 1 1 1 6 6 21 4 4 4 23 23 24 5 5 11 2 2 3 9 9 14 9 9 15 10 10 10 28 28 29 11 11 16 12 12 16 14 14 15 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 7 6 10 10 5 8 17 8 17 17 4 9 18 9 18 18 7 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 11 12 12 3 13 13 14 26 26 15 27 27 28 29 30 29 30 30 16 31 31 16 32 32 15 33 33 110.9871 115.4309 119.1992 125.3097 109.6202 111.3305 105.7105 111.3463 110.1994 108.4768 109.5279 110.6595 101.9927 116.3581 108.1216 109.1791 109.8295 110.1623 109.9873 109.5452 109.3187 107.9671 110.7685 105.2056 110.0972 110.8114 110.2205 109.628 109.9469 110.2826 111.6513 107.8934 107.7502 109.2088 117.5874 123.6064 118.7868 121.213 120.9269 117.8572 120.9062 118.7978 120.291 120.2895 120.8859 118.8246 111.6594 107.337 112.3899 108.3871 108.1413 108.8229 120.0028 119.9027 120.0941 120.541 119.4093 120.0496 119.4731 120.2587 120.2681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 7 7 7 5 5 5 6 6 6 10 10 10 4 4 4 10 10 10 4 4 6 6 3 3 3 8 8 8 17 17 17 3 3 3 5 5 5 17 17 17 1 1 4 4 18 18 3 3 3 19 19 19 20 20 20 5 5 12 12 5 5 11 11 2 2 2 3 3 3 9 9 26 26 9 9 27 27 11 11 31 31 12 12 32 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 5 7 7 7 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 9 18 6 21 22 5 8 17 5 8 17 7 19 20 7 19 20 2 13 2 13 1 9 18 1 9 18 1 9 18 23 24 25 23 24 25 23 24 25 11 12 11 12 11 12 1 21 22 1 21 22 1 21 22 14 26 14 26 15 27 15 27 28 29 30 28 29 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 60.3363 -69.2457 174.7122 -60.3151 179.8934 61.8514 52.8436 -70.8027 171.5989 -129.829 106.5248 -11.0737 -52.2106 -172.9585 68.1456 130.6484 9.9006 -108.9954 4.1451 -176.4615 -178.8129 0.5806 -54.6811 71.7258 -165.0489 68.956 -164.6372 -41.4119 -170.6231 -44.2162 79.0091 -170.1391 -51.2847 70.3223 67.2018 -173.9438 -52.3368 -54.2283 64.6261 -173.7668 -48.2901 133.3355 -174.1297 7.4959 63.1957 -115.1787 54.4742 170.8487 -67.6202 175.594 -68.0316 53.4996 -66.2863 50.0881 171.6193 -178.3106 2.4957 0.1446 -179.0491 178.105 -1.8162 -0.251 179.8278 113.1905 -5.4639 -125.0784 -66.2047 175.1409 55.5263 0.0562 179.8399 179.2379 -0.9783 0.1592 -179.9164 -179.918 0.0064 -0.151 179.7771 -179.9344 -0.0062 0.0442 -179.8839 -179.8798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:8,13,16,14,15,11,12,6,7,4,10,9,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:33OO1NCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s1s6;s4;s5;s2s3;s9;s9;s10;s11;s12;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.708992 0.000000 2.828153 2.265952 0.000000 2.462894 2.737256 1.494076 0.000000 1.447730 3.824057 2.497949 1.555617 0.000000 2.441174 3.642008 1.481374 2.505261 2.912780 0.000000 1.441090 4.461809 2.467605 2.907514 2.425373 1.538853 0.000000 3.055266 3.838701 2.482874 1.530153 2.535272 3.097899 3.677073 0.000000 2.432733 3.853905 3.196882 2.596876 1.514585 3.722665 3.015350 3.898828 0.000000 4.063054 1.224760 1.402361 2.497776 3.532306 2.553081 3.535313 3.579452 3.758531 0.000000 2.812803 5.149890 4.344379 3.866263 2.500440 4.507543 3.376002 5.034068 1.405541 4.945459 0.000000 3.672219 3.171405 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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 1.13233 0.85940 0.94319 0.88912 1.29144 1.14919 0.99808 0.44959 0.35541 0.15700 1.13241 0.85928 0.96455 0.85253 1.07752 1.21816 1.12421 0.38571 0.36685 0.29384 1.15924 0.83105 0.82117 0.70573 1.13721 0.96045 0.96905 0.38766 0.05529 0.11854 1.17433 0.81409 0.72773 0.57953 0.84954 0.92470 0.82122 0.03356 0.09673 0.05976 1.17440 0.81388 0.73722 0.62653 0.89826 0.85694 0.81042 0.05354 0.12160 0.09908 1.17429 0.81423 0.73057 0.65292 0.90901 0.88048 0.85576 0.12461 0.12498 0.13490 1.17437 0.81417 0.74645 0.59194 0.87166 0.94283 0.79085 0.07337 0.20650 0.09097 1.17419 0.81427 0.72387 0.70594 0.91091 0.90538 0.91444 0.21784 0.18387 0.20810 1.17435 0.81389 0.75431 0.39274 0.88494 0.91422 0.81104 -0.07958 -0.19965 0.12456 1.17451 0.81417 0.79628 0.20288 0.77594 0.84239 0.88772 0.13222 0.05215 0.05127 1.17435 0.81403 0.75092 0.53956 0.88727 0.94403 0.80165 0.03899 0.20437 0.20284 1.17435 0.81393 0.75177 0.56850 0.92149 0.91289 0.79882 0.15128 0.07163 0.24219 1.17415 0.81428 0.72554 0.71222 0.91765 0.93873 0.89924 0.19303 0.26670 0.17629 1.17438 0.81411 0.75419 0.51906 0.90533 0.91646 0.80196 0.15400 -0.02015 0.22871 1.17438 0.81407 0.75431 0.52699 0.88940 0.93855 0.79506 0.02005 0.17744 0.18607 1.17439 0.81413 0.75557 0.52440 0.90245 0.92136 0.79699 0.12826 0.04136 0.18718 0.49922 0.24541 0.50982 0.25814 0.51195 0.25864 0.50996 0.26173 0.51498 0.26559 0.51381 0.27381 0.51348 0.25998 0.51181 0.25314 0.51295 0.25383 0.51573 0.22040 0.51073 0.21282 0.50905 0.25044 0.50419 0.22912 0.50909 0.25167 0.52017 0.24982 0.51920 0.24545 0.51990 0.24855 -0.9275 1.3304 2.5238 3.0000 -89.0610 -99.7866 -90.8645 -5.7727 -4.1513 -3.2766 4.1764 -6.5493 2.3729 -5.7727 -4.1513 -3.2766 25.9887 -10.3067 -0.1245 20.1329 -0.0190 28.8405 -2.9505 11.2622 7.6089 9.2573 -2448.9988 -1316.1247 -684.8636 90.2856 33.6457 67.1021 12.3362 -5.3496 18.9912 -611.7497 -550.6919 -320.1752 -15.1518 -30.9879 39.9955 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:8,13,16,14,15,11,12,6,7,4,10,9,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:33OO1NCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s1s6;s4;s5;s2s3;s9;s9;s10;s11;s12;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.925205 0.000000 2.861131 2.324841 0.000000 2.489230 2.790680 1.492422 0.000000 1.496826 3.996200 2.487079 1.550545 0.000000 2.481617 3.704293 1.477207 2.510555 2.927112 0.000000 1.472610 4.663232 2.471228 2.915770 2.447039 1.542407 0.000000 3.071189 3.745710 2.508360 1.545017 2.556422 3.133333 3.697969 0.000000 2.492349 4.164351 3.181123 2.620530 1.533503 3.712822 3.021891 3.946825 0.000000 4.198491 1.275130 1.392389 2.488693 3.623973 2.549232 3.662441 3.466514 3.951501 0.000000 2.931879 5.550379 4.425595 3.910142 2.527360 4.632283 3.530301 5.077523 1.420621 5.264590 0.000000 3.705212 3.474860 3.315877 3.018593 2.601786 4.193593 3.885221 4.506753 1.417961 3.564367 2.443121 0.000000 5.124438 2.441825 2.502173 3.881744 4.870116 2.963684 4.193309 4.727257 5.092448 1.527779 6.262251 4.665708 0.000000 4.286142 6.242468 5.461087 5.082348 3.841064 5.726891 4.653995 6.362885 2.463059 6.070092 1.410631 2.828179 6.948977 0.000000 4.848139 4.498340 4.608651 4.433299 3.889454 5.379595 4.929214 5.918488 2.457171 4.673375 2.815953 1.415213 5.554618 2.442676 0.000000 5.089556 5.805787 5.541399 5.298206 4.379802 6.050867 5.258497 6.722336 2.848174 5.826491 2.447614 2.455526 6.644310 1.415588 1.412508 0.000000 3.443606 2.248004 2.082367 1.103280 2.191523 3.405020 3.858347 2.164427 2.783000 2.484887 4.169067 2.723633 4.008268 5.157635 4.078350 5.125365 0.000000 2.037792 4.745549 3.417245 2.166845 1.106316 3.856302 3.332525 2.635122 2.165702 4.534542 2.831578 3.275424 5.862869 4.154953 4.468183 4.827177 2.634549 0.000000 3.426763 3.936456 2.125260 3.448188 3.894514 1.101375 2.174556 4.131193 4.419159 2.670152 5.277463 4.690985 2.473659 6.208231 5.719550 6.406547 4.193749 4.888018 0.000000 2.782607 4.289164 2.128462 2.844544 3.393329 1.108504 2.176938 2.878515 4.484249 3.198002 5.376710 5.092906 3.589849 6.582248 6.354437 7.010933 3.826187 4.106468 1.787462 0.000000 2.058224 5.675764 3.428155 3.893143 3.367483 2.191683 1.102679 4.415516 3.972220 4.596814 4.215548 4.922030 4.916878 5.299236 5.877840 6.046582 4.895700 4.089384 2.577098 2.463177 0.000000 2.126188 4.640637 2.793232 3.334375 2.715773 2.188885 1.108964 4.438186 2.676863 3.713712 3.044222 3.350708 4.148827 3.925630 4.167397 4.418039 4.063267 3.697855 2.477588 3.096173 1.807548 0.000000 3.586299 4.355502 3.454520 2.184869 2.860897 4.160539 4.504821 1.105216 4.186263 4.325615 5.229067 4.776967 5.689892 6.497008 6.139657 6.889570 2.462521 2.512480 5.187622 3.933522 5.216587 5.188386 0.000000 4.008578 3.508192 2.703255 2.188117 3.513093 3.429437 4.360868 1.103817 4.786463 3.305844 6.016068 5.115264 4.444362 7.243754 6.516463 7.462425 2.534671 3.699617 4.254015 3.063747 5.057572 5.089084 1.785937 0.000000 2.714395 4.579932 2.872487 2.205643 2.768004 2.945972 3.355477 1.104094 4.279295 4.042428 5.213142 5.080147 5.102238 6.577627 6.474178 7.122546 3.095536 2.818189 3.974985 2.409653 3.831475 4.287583 1.784535 1.799827 0.000000 2.647814 6.253946 4.808212 4.220004 2.689025 4.764030 3.469236 5.137210 2.172628 5.845329 1.096240 3.432130 6.825806 2.179816 3.912105 3.443245 4.680633 2.763814 5.484694 5.346136 3.924455 3.209851 5.249152 6.159456 5.063077 0.000000 4.052144 2.446665 2.849637 2.660471 2.849354 4.019266 4.124693 4.124831 2.192258 2.777859 3.446022 1.095629 3.979938 3.923557 2.167570 3.437866 2.094775 3.559573 4.476001 4.870342 5.218440 3.743184 4.454008 4.527159 4.858910 4.349613 0.000000 5.069525 3.138924 2.870717 4.287832 4.962658 3.017146 3.950000 5.319186 4.952924 2.191824 5.951661 4.531725 1.105830 6.505658 5.238852 6.194373 4.497174 6.033539 2.303897 3.840061 4.602874 3.671725 6.285977 5.222379 5.588888 6.530518 4.051674 0.000000 6.113967 2.513298 3.387235 4.617156 5.696360 4.039627 5.251415 5.443232 5.807134 2.131867 7.018457 5.155883 1.099732 7.591908 5.913750 7.107742 4.515115 6.650692 3.567291 4.622218 6.006760 5.135754 6.327945 5.032714 5.948835 7.676964 4.342429 1.788711 0.000000 5.292727 3.210305 2.809265 4.216159 5.265458 2.889495 4.300466 4.750905 5.736449 2.200314 6.877151 5.518450 1.105047 7.688839 6.503839 7.528431 4.529979 6.213155 2.287469 3.213291 4.841593 4.480454 5.790599 4.349619 4.955801 7.302942 4.872557 1.790239 1.792967 0.000000 4.942379 7.327095 6.433937 6.047812 4.702591 6.554352 5.335768 7.249319 3.452987 7.105700 2.175482 3.924199 7.928591 1.096035 3.438028 2.182001 6.189579 4.904395 7.016150 7.370079 5.816775 4.616535 7.346334 8.180129 7.366704 2.510025 5.019591 7.420983 8.601077 8.632113 0.000000 5.792510 4.509696 5.109299 5.057572 4.772500 6.006180 5.757266 6.544858 3.445219 4.875471 3.911859 2.174183 5.640042 3.438117 1.095927 2.178661 4.535326 5.372371 6.231059 7.003689 6.732148 4.977576 6.777495 7.006963 7.201227 5.007987 2.481602 5.344669 5.798115 6.674834 4.347352 0.000000 6.149359 6.656979 6.553921 6.367732 5.475586 7.052154 6.254476 7.803864 3.944150 6.732248 3.442029 3.448687 7.448694 2.183722 2.181046 1.095981 6.140672 5.897632 7.325512 8.041503 6.993301 5.349162 7.955948 8.521355 8.217538 4.351327 4.339424 6.930304 7.829826 8.375885 2.517435 2.513722 0.000000 0.7765615 0.4171160 0.3448725 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= 193 193 193 193 193 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 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= 7997 LenP2D= 26818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.01D-03 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= 193 193 193 193 193 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.536980888986 -709.529478484709 0.007502404277 -709.719280654289 -0.189802169581 -709.751944740033 -0.032664085744 -709.839653008215 -0.087708268182 -709.842126581450 -0.002473573235 -709.842607542849 -0.000480961399 -709.842636205469 -0.000028662620 -709.842638772297 -0.000002566828 -709.842715168170 -0.000076395873 -709.842715422574 -0.000000254404 -709.842715361348 0.000000061226 -709.842715512011 -0.000000150663 -709.842715516263 -0.000000004252 -709.842715516684 -0.000000000421 -709.842715516763 -0.000000000080 -709.842715516760 0.000000000004 -709.842715517 17 7.069340202008e+02 -3.960172738543e+03 1.390605701352e+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. -3.64918999e-01 5.23408840e-01 9.92947769e-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 0.003341208 0.023906747 0.000059596 0.012236715 -0.048525911 -0.048941808 0.006369002 -0.000490234 0.010902298 0.002093708 -0.007826229 -0.012009121 0.000685138 0.000138742 -0.015954680 -0.008010427 0.002394498 0.000146249 -0.003247303 0.004646207 0.008030659 -0.004853525 0.002988901 -0.001339991 -0.004025051 0.003959417 -0.001483872 -0.009423501 0.042686555 0.026428803 0.001969768 0.007505844 0.002091499 -0.009052713 -0.006526034 -0.007416091 -0.006540325 -0.010064409 0.010271521 0.007579445 0.003358795 0.004636441 -0.000209513 -0.009461905 -0.002876626 0.007725149 -0.006961271 0.002281366 -0.005782779 0.012004157 0.012698884 -0.004680139 -0.008595016 0.000032115 0.002307565 -0.001100739 -0.004358568 0.004553929 -0.001982667 0.002981001 -0.003576962 -0.004269709 0.004851798 -0.001924393 -0.004284240 0.003986295 0.003614000 0.000884929 -0.004936016 -0.003780138 -0.003169555 -0.000466748 0.000965645 0.003970469 0.002427444 -0.000383978 0.002948498 0.000605713 0.002358302 -0.000785509 0.001744011 0.002647201 0.002256141 0.004381480 0.002103566 0.002014686 -0.003150581 -0.003254480 0.004519419 0.001649757 0.004390781 0.001798862 0.002532647 -0.000302885 -0.004339665 -0.001065456 0.004106992 -0.003599773 0.001259981 0.048941808 0.010347656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -709.854617294212 -709.854631010794 -0.000013716582 -709.854629295725 0.000001715069 -709.854631229826 -0.000001934100 -709.854631275100 -0.000000045274 -709.854631279724 -0.000000004624 -709.854631280069 -0.000000000345 -709.854631280100 -0.000000000031 -709.854631280096 0.000000000004 -709.854631280 9 7.062923876917e+02 -3.927477721219e+03 1.374589428731e+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 -18.768565 -18.728046 -14.033472 -9.998697 -9.957614 -9.950023 -9.946055 -9.940793 -9.913308 -9.905319 -9.905019 -9.903501 -9.903300 -9.901716 -9.900337 -9.889057 -0.946506 -0.935368 -0.853185 -0.775586 -0.731604 -0.689013 -0.680542 -0.671272 -0.656021 -0.617871 -0.586662 -0.558754 -0.539961 -0.524647 -0.484803 -0.464077 -0.446664 -0.441568 -0.429499 -0.416638 -0.414981 -0.398689 -0.388239 -0.387202 -0.381626 -0.369093 -0.365097 -0.361043 -0.352109 -0.339575 -0.333465 -0.330406 -0.320162 -0.313990 -0.308691 -0.302108 -0.291921 -0.262447 -0.229496 -0.224771 -0.217453 -0.200040 -0.197796 -0.043716 -0.035721 -0.022000 0.044814 0.071492 0.085198 0.089563 0.094059 0.105866 0.106451 0.113301 0.114829 0.123531 0.132747 0.135059 0.137229 0.141070 0.146200 0.152143 0.158614 0.166563 0.170664 0.176140 0.183263 0.187413 0.193784 0.200895 0.211303 0.215714 0.222188 0.233461 0.240467 0.245840 0.255543 0.259205 0.266313 0.276388 0.278574 0.292743 0.296250 0.301286 0.315015 0.319729 0.328974 0.339412 0.346110 0.356725 0.361111 0.367561 0.372470 0.380532 0.384609 0.397698 0.407210 0.413788 0.420004 0.424660 0.431444 0.435281 0.452156 0.458073 0.458755 0.488284 0.493263 0.499728 0.513126 0.523801 0.543405 0.555395 0.588672 0.608499 0.621974 0.631179 0.646364 0.670495 0.686851 0.700098 0.710314 0.723886 0.745987 0.781070 0.818124 0.841886 0.869011 0.875964 0.892664 0.900056 0.920954 0.939903 0.951185 0.975034 0.981383 0.994354 1.008404 1.027054 1.033641 1.044038 1.067976 1.073855 1.086249 1.111539 1.117728 1.125903 1.130194 1.146443 1.153354 1.179856 1.196498 1.215273 1.299002 1.309347 1.319044 1.347922 1.396366 1.472893 1.506021 1.560089 1.723742 1.741484 22.325864 22.405077 22.491848 22.540557 22.559490 22.565087 22.613664 22.618790 22.648803 22.659247 22.691632 22.697425 22.787263 31.503301 41.533768 41.574627 29.117827 29.117742 22.046317 15.958855 15.958023 15.958323 15.957331 15.958004 15.954790 15.955736 15.956089 15.955627 15.955026 15.954627 15.954162 15.956030 2.291731 2.485398 2.157615 1.499955 1.480395 1.586884 1.665732 1.607472 1.482941 1.614564 1.492383 1.555700 1.481287 1.482154 1.314012 1.041314 1.388488 1.170274 1.599379 1.356280 1.257033 1.188117 1.364519 1.211081 1.219542 1.207358 1.310885 1.228614 1.440840 1.561883 1.274148 1.398444 1.308273 1.307516 1.499477 1.393731 1.503257 1.999343 1.844346 1.143841 1.565365 2.311666 2.138449 1.466112 1.383148 2.081809 2.089588 1.143310 1.472819 1.098400 1.318682 1.292733 1.502121 1.667236 1.333019 1.335595 1.166913 1.405272 1.213468 1.305254 1.206179 1.140404 1.275159 1.480074 1.302221 1.272678 1.274453 1.370214 1.241169 1.436162 1.376004 1.715705 1.507615 1.408752 1.315451 1.586050 1.568101 1.390885 1.371705 1.436931 1.482392 1.435344 1.690304 1.409510 1.868900 1.518658 1.908904 1.659648 1.487013 1.778398 1.793704 1.770793 1.881357 1.873001 1.780944 1.893250 1.919266 1.961585 1.961086 2.197613 1.915132 2.222615 2.501240 2.254919 2.319692 2.073395 1.832043 2.972708 1.749752 1.849809 1.883315 2.141149 2.211344 2.421310 3.126850 2.112439 1.905626 2.078993 2.251341 2.372828 2.434519 2.539957 2.507780 2.591841 2.634404 2.781380 2.904978 2.997622 2.839704 2.882149 2.896469 2.829336 2.990624 2.839623 2.832754 2.826871 2.866506 2.909463 2.816217 2.771394 2.883281 2.762644 2.751112 2.776585 2.737969 2.693774 2.681365 2.729779 2.992745 2.813288 2.657275 2.645166 2.720007 2.720669 2.893872 2.899853 3.017340 3.777903 3.046610 3.206074 5.039969 5.182372 57.408602 57.405589 57.409161 57.413651 57.405209 57.405691 57.389184 57.389885 57.392001 57.392278 57.394657 57.388603 57.381706 80.073258 105.845075 105.844301 7.062923876917D+02 PT2180.900S 2017-10-19T23:40:58.000+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 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 -0.224750 -0.275071 -0.145392 -0.081182 -0.191875 -0.401738 -0.303114 -0.758812 0.409193 0.270465 -0.357990 -0.406853 -0.817850 -0.248041 -0.276321 -0.246091 0.255372 0.232040 0.229416 0.228314 0.219425 0.212375 0.226537 0.235059 0.233218 0.263871 0.276449 0.240506 0.266694 0.239244 0.230005 0.235350 0.231546 0.00000 -9.95002 -9.94606 -9.94079 -9.91331 -9.90532 -9.90502 -9.90350 -9.90330 -9.90172 -9.90034 -9.88906 -0.94651 -0.93537 -0.85319 -0.77559 -0.73160 -0.68901 -0.68054 -0.67127 -0.65602 -0.61787 -0.58666 -0.55875 -0.53996 -0.52465 -0.48480 -0.46408 -0.44666 -0.44157 -0.42950 -0.41664 -0.41498 -0.39869 -0.38824 -0.38720 -0.38163 -0.36909 -0.36510 -0.36104 -0.35211 -0.33957 -0.33346 -0.33041 -0.32016 -0.31399 -0.30869 -0.30211 -0.29192 -0.26245 -0.22950 -0.22477 -0.21745 -0.20004 -0.19780 -0.04372 -0.03572 -0.02200 0.04481 0.07149 0.08520 0.08956 0.09406 0.10587 0.10645 0.11330 0.11483 0.12353 0.13275 0.13506 0.13723 0.14107 0.14620 0.15214 0.15861 0.16656 0.17066 0.17614 0.18326 0.18741 0.19378 0.20089 0.21130 0.21571 0.22219 0.23346 0.24047 0.24584 0.25554 0.25920 0.26631 0.27639 0.27857 0.29274 0.29625 0.30129 0.31502 0.31973 0.32897 0.33941 0.34611 0.35672 0.36111 0.36756 0.37247 0.38053 0.38461 0.39770 0.40721 0.41379 0.42000 0.42466 0.43144 0.43528 0.45216 0.45807 0.45875 0.48828 0.49326 0.49973 0.51313 0.52380 0.54341 0.55539 0.58867 0.60850 0.62197 0.63118 0.64636 0.67050 0.68685 0.70010 0.71031 0.72389 0.74599 0.78107 0.81812 0.84189 0.86901 0.87596 0.89266 0.90006 0.92095 0.93990 0.95119 0.97503 0.98138 0.99435 1.00840 1.02705 1.03364 1.04404 1.06798 1.07385 1.08625 1.11154 1.11773 1.12590 1.13019 1.14644 1.15335 1.17986 1.19650 1.21527 1.29900 1.30935 1.31904 1.34792 1.39637 1.47289 1.50602 1.56009 1.72374 1.74148 22.32586 22.40508 22.49185 22.54056 22.55949 22.56509 22.61366 22.61879 22.64880 22.65925 22.69163 22.69743 22.78726 31.50330 41.53377 41.57463 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 -18.76857 -18.72805 -14.03347 -9.99870 -9.95761 -9.95002 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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 -0.242790 -0.310460 -0.135624 -0.093860 -0.191112 -0.392012 -0.298403 -0.733597 0.399876 0.257150 -0.348126 -0.406716 -0.804892 -0.242514 -0.261442 -0.239471 0.270235 0.230352 0.233509 0.229324 0.219454 0.212522 0.221757 0.233092 0.231855 0.254639 0.282448 0.237609 0.268705 0.234045 0.226108 0.230272 0.228069 0.00000 -2.16363688e-01 5.74199803e-01 1.10024675e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5499 1.4595 2.7965 3.2021 -88.7035 -100.3184 -92.6605 -6.6457 -5.6445 -4.9315 5.1906 -6.4242 1.2337 -6.6457 -5.6445 -4.9315 34.4414 -15.0206 3.6806 23.4562 5.0290 31.0164 -3.7636 14.8819 10.0116 9.5967 -2644.0614 -1311.9057 -648.0601 45.6724 13.5462 22.9969 -0.4431 -21.1067 13.3902 -655.1364 -605.3687 -320.8579 -25.6782 -35.4758 18.8179 0 -709.8546313 4.266E-9 2.165E-5 3.8590749,-4.776267,0.9171921,-4.9409272,-4.1965393,-3.666472 C01 [X(C13H17N1O2)] -0.2163637 0.5741998 1.1002467 @ -0.000039471 -0.000034985 0.000039256 0.000014525 0.000014518 0.000018843 -0.000038199 -0.000037832 -0.000015368 -0.000031314 0.000019334 0.000045314 0.000033146 -0.000036564 -0.000005019 -0.000019393 -0.000049382 -0.000010970 0.000049795 0.000034208 -0.000061321 -0.000043789 0.000023494 -0.000022857 0.000026878 -0.000018520 0.000002334 0.000031993 0.000016265 -0.000012511 -0.000005783 -0.000003027 0.000007066 0.000017321 0.000010566 0.000013750 -0.000059923 -0.000030506 0.000024164 -0.000017547 -0.000009240 -0.000007387 0.000023931 0.000023303 -0.000000467 -0.000020769 0.000002604 -0.000015686 -0.000001443 0.000016241 -0.000001959 0.000004989 0.000035609 0.000011222 0.000016164 0.000008653 0.000000471 0.000008873 0.000023938 0.000007516 0.000013908 -0.000002229 0.000013111 0.000000461 -0.000007340 0.000011959 -0.000007858 0.000006565 0.000024012 0.000006794 0.000016510 0.000002606 0.000011904 -0.000018936 0.000002282 0.000000679 -0.000011118 0.000008108 0.000005645 0.000001849 0.000008703 0.000013251 -0.000004244 -0.000035440 0.000003865 0.000010618 -0.000008236 0.000023587 -0.000013083 -0.000011484 -0.000008939 -0.000003503 -0.000009199 0.000001303 0.000009643 -0.000010468 -0.000014585 0.000006593 -0.000012342 202.1445999999999 AuxInfo=1/0/N:8,13,16,14,15,11,12,6,7,4,10,9,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:33OO1NCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s1s6;s4;s5;s2s3;s9;s9;s10;s11;s12;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000191661 EM64L-G09RevD.01 19-Oct-2017 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:8,13,16,14,15,11,12,6,7,4,10,9,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:33OO1NCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s1s6;s4;s5;s2s3;s9;s9;s10;s11;s12;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32421.inp" -scrdir="/scratch/" chk=000191661-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 000191661 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| 0.000384 0.000068 0.069467 0.016757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.777122e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1136.7412828782 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:8,13,16,14,15,11,12,6,7,4,10,9,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:33OO1NCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s1s6;s4;s5;s2s3;s9;s9;s10;s11;s12;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.925204 0.000000 2.861131 2.324840 0.000000 2.489229 2.790679 1.492422 0.000000 1.496825 3.996200 2.487079 1.550545 0.000000 2.481616 3.704293 1.477207 2.510555 2.927112 0.000000 1.472610 4.663231 2.471228 2.915770 2.447038 1.542408 0.000000 3.071188 3.745710 2.508360 1.545017 2.556422 3.133333 3.697970 0.000000 2.492349 4.164352 3.181124 2.620531 1.533503 3.712822 3.021891 3.946826 0.000000 4.198491 1.275129 1.392389 2.488693 3.623973 2.549233 3.662442 3.466515 3.951501 0.000000 2.931880 5.550379 4.425596 3.910142 2.527361 4.632283 3.530301 5.077523 1.420621 5.264591 0.000000 3.705212 3.474860 3.315877 3.018593 2.601786 4.193593 3.885221 4.506754 1.417962 3.564367 2.443121 0.000000 5.124437 2.441825 2.502172 3.881743 4.870116 2.963684 4.193309 4.727258 5.092448 1.527779 6.262251 4.665709 0.000000 4.286142 6.242467 5.461087 5.082348 3.841064 5.726891 4.653994 6.362885 2.463058 6.070092 1.410630 2.828179 6.948977 0.000000 4.848139 4.498339 4.608651 4.433299 3.889454 5.379595 4.929213 5.918488 2.457171 4.673375 2.815952 1.415212 5.554618 2.442676 0.000000 5.089556 5.805787 5.541400 5.298207 4.379803 6.050867 5.258496 6.722336 2.848175 5.826492 2.447613 2.455526 6.644310 1.415588 1.412508 0.000000 3.443606 2.248003 2.082367 1.103280 2.191523 3.405019 3.858347 2.164427 2.783000 2.484887 4.169067 2.723633 4.008268 5.157635 4.078350 5.125366 0.000000 2.037793 4.745548 3.417245 2.166845 1.106316 3.856302 3.332525 2.635122 2.165702 4.534542 2.831578 3.275424 5.862869 4.154953 4.468182 4.827177 2.634549 0.000000 3.426763 3.936455 2.125260 3.448188 3.894514 1.101376 2.174557 4.131193 4.419159 2.670152 5.277464 4.690985 2.473659 6.208231 5.719550 6.406548 4.193749 4.888019 0.000000 2.782606 4.289165 2.128462 2.844544 3.393329 1.108504 2.176939 2.878515 4.484250 3.198003 5.376711 5.092906 3.589850 6.582248 6.354437 7.010934 3.826186 4.106468 1.787463 0.000000 2.058224 5.675764 3.428156 3.893143 3.367483 2.191683 1.102679 4.415517 3.972220 4.596815 4.215548 4.922030 4.916878 5.299236 5.877840 6.046583 4.895700 4.089384 2.577099 2.463177 0.000000 2.126188 4.640637 2.793232 3.334374 2.715773 2.188885 1.108963 4.438186 2.676863 3.713713 3.044222 3.350709 4.148827 3.925630 4.167397 4.418039 4.063267 3.697855 2.477588 3.096173 1.807548 0.000000 3.586298 4.355502 3.454520 2.184870 2.860896 4.160539 4.504821 1.105216 4.186263 4.325615 5.229067 4.776967 5.689893 6.497007 6.139656 6.889570 2.462521 2.512479 5.187623 3.933523 5.216587 5.188386 0.000000 4.008578 3.508192 2.703255 2.188117 3.513093 3.429438 4.360869 1.103817 4.786464 3.305844 6.016068 5.115264 4.444363 7.243754 6.516462 7.462425 2.534670 3.699616 4.254015 3.063747 5.057573 5.089084 1.785937 0.000000 2.714394 4.579932 2.872488 2.205644 2.768003 2.945971 3.355477 1.104094 4.279295 4.042429 5.213142 5.080147 5.102238 6.577626 6.474177 7.122546 3.095536 2.818188 3.974986 2.409653 3.831475 4.287583 1.784535 1.799828 0.000000 2.647814 6.253946 4.808213 4.220005 2.689026 4.764030 3.469236 5.137211 2.172628 5.845329 1.096241 3.432130 6.825807 2.179816 3.912105 3.443245 4.680633 2.763815 5.484694 5.346136 3.924455 3.209852 5.249152 6.159457 5.063077 0.000000 4.052144 2.446665 2.849637 2.660471 2.849355 4.019267 4.124693 4.124831 2.192259 2.777858 3.446023 1.095630 3.979938 3.923557 2.167570 3.437867 2.094775 3.559573 4.476002 4.870342 5.218441 3.743184 4.454007 4.527159 4.858910 4.349614 0.000000 5.069525 3.138924 2.870718 4.287832 4.962659 3.017147 3.950001 5.319187 4.952925 2.191825 5.951661 4.531725 1.105830 6.505658 5.238852 6.194373 4.497174 6.033539 2.303897 3.840061 4.602875 3.671725 6.285978 5.222380 5.588888 6.530519 4.051674 0.000000 6.113967 2.513297 3.387234 4.617155 5.696360 4.039627 5.251415 5.443232 5.807134 2.131866 7.018457 5.155882 1.099732 7.591907 5.913749 7.107742 4.515114 6.650692 3.567291 4.622219 6.006760 5.135754 6.327945 5.032714 5.948836 7.676964 4.342429 1.788711 0.000000 5.292726 3.210305 2.809264 4.216158 5.265458 2.889495 4.300466 4.750905 5.736449 2.200314 6.877151 5.518450 1.105047 7.688839 6.503840 7.528432 4.529978 6.213155 2.287469 3.213291 4.841594 4.480454 5.790598 4.349618 4.955801 7.302943 4.872557 1.790239 1.792967 0.000000 4.942379 7.327095 6.433937 6.047812 4.702591 6.554352 5.335768 7.249319 3.452987 7.105700 2.175482 3.924199 7.928591 1.096035 3.438028 2.182001 6.189579 4.904395 7.016151 7.370079 5.816775 4.616535 7.346333 8.180129 7.366703 2.510025 5.019592 7.420983 8.601077 8.632113 0.000000 5.792510 4.509696 5.109298 5.057572 4.772500 6.006180 5.757266 6.544858 3.445219 4.875470 3.911859 2.174183 5.640042 3.438117 1.095927 2.178661 4.535326 5.372370 6.231058 7.003689 6.732148 4.977576 6.777495 7.006963 7.201227 5.007987 2.481602 5.344669 5.798115 6.674834 4.347352 0.000000 6.149359 6.656978 6.553921 6.367731 5.475586 7.052153 6.254476 7.803864 3.944149 6.732248 3.442028 3.448687 7.448693 2.183721 2.181046 1.095980 6.140671 5.897631 7.325512 8.041503 6.993301 5.349162 7.955947 8.521355 8.217537 4.351327 4.339424 6.930304 7.829826 8.375885 2.517435 2.513722 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:8,13,16,14,15,11,12,6,7,4,10,9,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:33OO1NCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s1s6;s4;s5;s2s3;s9;s9;s10;s11;s12;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7765615 0.4171160 0.3448725 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= 7997 LenP2D= 26818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.01D-03 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= 193 193 193 193 193 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.556945597430 -709.501382734822 0.055562862608 -709.715684598206 -0.214301863384 -709.768625031769 -0.052940433563 -709.849868817611 -0.081243785842 -709.853908300415 -0.004039482804 -709.854511335602 -0.000603035188 -709.854559332146 -0.000047996544 -709.854562902902 -0.000003570755 -709.854596330039 -0.000033427138 -709.854596517559 -0.000000187519 -709.854596532148 -0.000000014590 -709.854596695517 -0.000000163368 -709.854596699930 -0.000000004413 -709.854596700313 -0.000000000383 -709.854596700405 -0.000000000092 -709.854596700416 -0.000000000011 -709.854596700 17 7.062926230033e+02 -3.927478417239e+03 1.374589914657e+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=182615095. 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= 2.81D+02 7.77D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 8.58D+01 1.52D+00. 99 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 2.76D-01 6.92D-02. 99 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 6.56D-05 6.06D-04. 60 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 9.90D-09 8.02D-06. 3 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 9.21D-13 8.85D-08. 2 vectors produced by pass 6 Test12= 7.97D-15 1.00D-09 XBig12= 3.97D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 461 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.989 -3.242 156.320 -7.420 -4.800 114.415 260.122 -2.382 316.915 -23.643 -32.470 199.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2271.500S 2017-10-19T23:50:35.000+02:00 -18.76856 -18.72804 -14.03345 -9.99869 -9.95761 -9.95002 -9.94605 -9.94079 -9.91329 -9.90531 -9.90501 -9.90350 -9.90330 -9.90171 -9.90033 -9.88906 -0.94650 -0.93536 -0.85318 -0.77558 -0.73160 -0.68901 -0.68054 -0.67127 -0.65602 -0.61787 -0.58666 -0.55875 -0.53996 -0.52464 -0.48480 -0.46407 -0.44666 -0.44156 -0.42950 -0.41663 -0.41498 -0.39869 -0.38824 -0.38720 -0.38162 -0.36909 -0.36509 -0.36104 -0.35211 -0.33957 -0.33346 -0.33040 -0.32016 -0.31398 -0.30869 -0.30210 -0.29192 -0.26244 -0.22949 -0.22476 -0.21745 -0.20003 -0.19779 -0.04371 -0.03571 -0.02200 0.04482 0.07150 0.08520 0.08960 0.09406 0.10587 0.10646 0.11331 0.11483 0.12353 0.13275 0.13506 0.13723 0.14108 0.14621 0.15215 0.15862 0.16657 0.17067 0.17614 0.18327 0.18742 0.19379 0.20090 0.21132 0.21572 0.22219 0.23347 0.24047 0.24584 0.25556 0.25921 0.26634 0.27639 0.27859 0.29278 0.29627 0.30131 0.31502 0.31974 0.32898 0.33941 0.34610 0.35672 0.36112 0.36757 0.37247 0.38055 0.38463 0.39771 0.40720 0.41382 0.42001 0.42467 0.43143 0.43528 0.45216 0.45809 0.45876 0.48829 0.49327 0.49975 0.51314 0.52381 0.54342 0.55537 0.58869 0.60849 0.62197 0.63117 0.64633 0.67050 0.68686 0.70011 0.71032 0.72387 0.74600 0.78107 0.81814 0.84188 0.86900 0.87598 0.89267 0.90006 0.92096 0.93993 0.95119 0.97504 0.98140 0.99435 1.00842 1.02708 1.03365 1.04405 1.06798 1.07386 1.08625 1.11154 1.11773 1.12590 1.13021 1.14644 1.15336 1.17986 1.19650 1.21528 1.29900 1.30935 1.31905 1.34793 1.39637 1.47289 1.50603 1.56010 1.72375 1.74147 22.32587 22.40508 22.49185 22.54056 22.55950 22.56509 22.61366 22.61879 22.64880 22.65925 22.69164 22.69743 22.78727 31.50332 41.53378 41.57464 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 -0.242765 -0.310440 -0.135581 -0.094231 -0.190992 -0.391781 -0.298525 -0.733425 0.399951 0.257101 -0.348220 -0.406687 -0.804891 -0.242500 -0.261452 -0.239479 0.270294 0.230308 0.233483 0.229287 0.219453 0.212551 0.221749 0.233070 0.231824 0.254646 0.282444 0.237607 0.268709 0.234059 0.226105 0.230259 0.228069 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 -0.242765 -0.310440 -0.135581 0.176063 0.039316 0.070990 0.133479 -0.046783 0.399951 0.257101 -0.093573 -0.124243 -0.064516 -0.016395 -0.031194 -0.011410 0.00000 2.49185596e-01 -5.31325426e-01 1.11483420e+00 1.63989453e+02 -3.24231670e+00 1.56319620e+02 -7.42018017e+00 -4.80046246e+00 1.14414566e+02 -7.5901 -0.0008 -0.0006 -0.0006 2.7686 15.6701 40.0798 61.8330 71.0931 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 39.9233 61.7505 71.0649 105.4291 135.8127 153.8497 177.5766 206.1900 215.1429 222.8003 259.7142 292.1826 313.5704 360.9636 403.8178 412.7991 437.6874 486.2094 493.1151 514.0131 560.6318 585.7430 613.6257 623.3830 676.2457 706.3950 709.4390 741.4088 803.2470 840.4592 863.0622 877.6998 900.8150 940.5637 955.9304 967.5942 986.5336 988.8908 1000.2785 1002.1218 1030.8897 1032.0237 1035.2270 1051.5582 1079.7346 1089.0441 1107.7646 1113.7025 1172.6255 1177.2169 1199.7619 1211.3843 1221.4142 1255.2259 1287.4678 1296.4947 1310.7904 1330.5673 1348.5710 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