Gaussian 09 GINC-KIMIK2110 CBGUSER 000136419 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.17949999999985 0 1 AuxInfo=1/0/N:21,20,14,15,17,18,16,10,12,11,9,19,13,5,6,7,8,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s5;s3s5s6;s6;s5;s1s6;s7;s2s12;s9;s9;s10s13;s14;s15;s4s17s18;s2;s4;s10;s11;s12;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30179.inp" -scrdir="/scratch/" chk=000136419.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136419 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R35 R36 R37 1 1 2 2 3 4 4 5 5 5 6 6 6 7 9 9 10 10 11 12 12 13 14 14 15 15 16 17 17 18 18 20 20 20 21 21 21 7 11 13 20 8 19 21 7 8 10 8 9 11 12 14 15 16 22 23 13 24 16 17 25 18 26 27 19 28 19 29 30 31 32 33 34 35 1.3713 1.3738 1.3612 1.4268 1.2243 1.3609 1.4269 1.3944 1.4746 1.3974 1.4888 1.472 1.3415 1.3951 1.3965 1.3967 1.3955 1.0864 1.0832 1.3949 1.0871 1.3953 1.3948 1.0874 1.3948 1.0876 1.0848 1.3949 1.0866 1.395 1.0847 1.0949 1.0952 1.0953 1.0952 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 19 7 7 8 8 8 9 1 1 5 3 3 5 6 6 14 5 5 16 1 1 6 7 7 13 2 2 12 9 9 17 9 9 18 10 10 13 14 14 19 15 15 19 4 4 17 2 2 2 30 30 31 4 4 4 33 33 34 1 2 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 11 20 21 8 10 10 9 11 11 5 12 12 5 6 6 14 15 15 16 22 22 6 23 23 13 24 24 12 16 16 17 25 25 18 26 26 13 27 27 19 28 28 19 29 29 17 18 18 30 31 32 31 32 32 33 34 35 34 35 35 117.6307 117.0703 117.0774 119.1341 120.2032 120.6625 121.955 117.2516 120.7871 122.6953 117.2185 120.0861 121.1718 122.4122 116.4129 120.1602 120.0809 119.7589 119.6029 121.2915 119.1056 126.8615 109.4142 123.7242 119.8092 120.2211 119.9698 119.9575 119.9434 120.0991 120.1191 120.7629 119.118 120.1218 120.7006 119.1776 120.1995 116.032 123.7684 120.0078 119.6629 120.3293 119.9989 116.1729 123.8282 119.9792 120.0273 119.9936 107.161 111.5658 111.5619 106.957 106.9441 112.2924 111.5523 111.5528 107.1696 112.2718 106.9659 106.9741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 20 20 13 13 13 21 21 19 19 19 8 8 10 10 7 7 10 10 7 7 8 8 9 9 11 11 8 8 11 11 8 8 9 9 1 1 5 5 6 6 15 15 6 6 14 14 5 5 22 22 7 7 24 24 2 2 12 12 9 9 25 25 9 9 26 26 14 14 28 28 15 15 29 29 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 11 11 13 13 20 20 20 19 19 21 21 21 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 12 6 23 12 16 30 31 32 17 18 33 34 35 1 12 1 12 3 6 3 6 16 22 16 22 3 5 3 5 14 15 14 15 1 23 1 23 13 24 13 24 17 25 17 25 18 26 18 26 13 27 13 27 2 16 2 16 10 27 10 27 19 28 19 28 19 29 19 29 4 18 4 18 4 17 4 17 0.8534 -179.2025 -1.0322 178.8494 179.9563 0.0149 -179.9894 63.2495 -63.246 179.9939 -0.0054 63.2257 -63.2248 179.9954 0.1508 -179.7917 179.9574 0.0148 178.357 -1.0076 -1.4487 179.1867 0.0182 -179.9764 179.8218 -0.1728 2.4237 -178.2202 -178.4842 0.8718 -90.9382 89.048 90.0014 -90.0125 0.1401 -179.7256 179.2434 -0.6223 -179.9769 0.0495 -0.0312 179.9951 179.9832 0.0491 -0.003 -179.9371 -179.9879 -0.0461 -0.0017 179.9401 -0.0349 179.9869 179.9598 -0.0183 -179.9267 0.0146 0.047 179.9883 179.9599 -0.0638 0.0186 179.995 -0.0006 -179.9821 179.9346 -0.047 0.01 179.9849 -179.9327 0.0422 -179.9904 0.0089 -0.009 179.9903 179.9857 -0.0136 0.0128 -179.9865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9704 LenP2D= 31362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.97D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00717 0.01100 0.01174 0.01338 0.01684 0.01802 0.01934 0.02028 0.02031 0.02128 0.02135 0.02138 0.02146 0.02149 0.02152 0.02153 0.02154 0.02155 0.02156 0.02158 0.02159 0.02164 0.02183 0.02205 0.02241 0.02350 0.02781 0.04331 0.09591 0.10045 0.10694 0.10736 0.12964 0.14648 0.15455 0.15992 0.15997 0.16000 0.16000 0.16000 0.16001 0.16002 0.16016 0.16031 0.16112 0.16196 0.21603 0.21821 0.22214 0.22847 0.22921 0.23549 0.24064 0.24374 0.24735 0.24917 0.24998 0.25028 0.25225 0.25819 0.28875 0.31214 0.33601 0.34205 0.34210 0.34216 0.34243 0.34249 0.34304 0.34939 0.35109 0.35162 0.35208 0.35220 0.35437 0.35614 0.35769 0.36333 0.38824 0.40691 0.41205 0.41475 0.42282 0.42699 0.44435 0.44998 0.45742 0.45988 0.46245 0.46401 0.46597 0.46964 0.47387 0.48945 0.49449 0.52550 0.54972 0.57107 0.86276 RFO step: Lambda=-5.04460039D-07. 1 2 3 0.00226346 0.00000446 0.00000000 0.00000269 0.00000124 0.00000124 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 R35 R36 R37 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 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 2.65928 2.62995 2.63901 2.77425 2.41283 2.65099 2.76888 2.68642 2.80410 2.68174 2.81798 2.80922 2.60859 2.65272 2.69607 2.68373 2.64981 2.06899 2.06327 2.66779 2.06394 2.69883 2.65244 2.07181 2.66666 2.06343 2.06604 2.67929 2.06759 2.67704 2.06729 2.07740 2.09107 2.09116 2.09281 2.09245 2.07837 2.06246 2.05938 2.05079 2.12314 2.04602 2.11402 2.13059 2.07004 2.08255 2.10359 2.03506 2.14452 2.11797 2.15575 2.00945 2.10489 2.12303 2.05519 2.12175 2.04535 2.11608 2.19618 1.91955 2.16735 2.06622 2.11286 2.10410 2.00965 2.16998 2.10356 2.12059 2.09069 2.07125 2.11797 2.07989 2.08525 2.08430 2.08944 2.10945 2.09085 2.11979 2.07237 2.09056 2.07868 2.11394 2.01310 2.17908 2.09096 1.83067 1.94081 1.94137 1.91581 1.91593 1.91751 1.94283 1.94294 1.83459 1.91219 1.91469 1.91521 -0.01767 3.13003 -0.01425 3.11203 -3.13870 0.00247 3.14031 1.07057 -1.07271 3.11242 -0.01823 1.08758 -1.05141 -3.12385 0.00734 -3.14075 -3.13757 -0.00248 -3.11775 0.03045 0.02729 -3.10769 -0.00019 -3.14063 3.13810 -0.00234 -0.04699 3.08783 3.08979 -0.05858 -2.55924 0.59549 0.58720 -2.54126 0.05399 -3.07021 -3.09229 0.06670 3.13835 -0.00334 0.00301 -3.13868 -3.10575 0.07518 0.02320 -3.07905 3.10804 -0.04650 -0.02078 3.10787 0.00218 -3.13850 -3.14062 0.00188 3.14030 -0.00089 -0.00120 3.14080 3.14040 -0.00211 -0.00163 3.13904 -0.00949 -3.13031 3.09319 -0.02763 0.00477 -3.13966 -3.12383 0.01492 -3.13852 -0.00728 -0.01713 3.11410 3.13980 0.00961 0.00111 -3.12908 0.00001 -0.00017 -0.00003 -0.00005 0.00025 -0.00013 -0.00001 0.00002 -0.00003 0.00001 -0.00012 -0.00005 0.00007 0.00000 0.00000 -0.00010 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00009 0.00000 0.00000 0.00005 0.00002 0.00004 0.00001 0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00006 -0.00004 0.00005 -0.00001 -0.00012 0.00007 0.00005 0.00002 0.00000 -0.00002 0.00005 -0.00004 -0.00001 0.00003 -0.00007 0.00004 -0.00005 0.00003 0.00002 -0.00006 0.00008 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00004 -0.00003 0.00007 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 -0.00005 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00007 -0.00007 0.00005 0.00003 0.00011 -0.00007 0.00000 0.00000 0.00007 0.00001 -0.00031 -0.00031 -0.00001 0.00001 -0.00005 -0.00015 0.00000 0.00000 0.00005 0.00001 0.00000 0.00004 0.00003 0.00004 -0.00001 0.00015 -0.00001 0.00011 0.00001 -0.00003 0.00005 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00010 0.00010 -0.00013 -0.00003 0.00002 0.00000 -0.00017 0.00016 0.00001 -0.00008 0.00005 0.00002 0.00028 -0.00028 -0.00001 -0.00001 -0.00014 0.00015 -0.00005 -0.00003 0.00008 -0.00016 0.00022 -0.00004 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00012 -0.00002 0.00014 -0.00002 -0.00009 0.00011 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00008 0.00009 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00006 0.00006 -0.00001 0.00003 0.00001 0.00003 0.00003 -0.00023 0.00078 -0.00004 0.00010 0.00003 0.00000 0.00001 0.00036 0.00036 -0.00069 -0.00061 -0.00063 0.00010 0.00010 0.00008 0.00008 0.00013 -0.00005 0.00015 -0.00003 0.00006 -0.00005 0.00004 -0.00007 -0.00090 -0.00072 -0.00032 -0.00013 0.00178 0.00125 0.00120 0.00066 0.00029 -0.00087 0.00087 -0.00029 -0.00013 -0.00001 -0.00013 -0.00001 -0.00043 -0.00068 0.00009 -0.00016 0.00037 -0.00002 -0.00015 -0.00054 -0.00015 -0.00006 -0.00004 0.00005 0.00017 0.00003 0.00005 -0.00008 -0.00005 -0.00014 0.00011 0.00002 0.00010 -0.00018 0.00035 0.00007 0.00003 -0.00018 0.00042 0.00021 -0.00023 -0.00022 0.00004 0.00005 0.00017 0.00016 0.00038 0.00037 -0.00010 -0.00037 -0.00012 -0.00026 0.00030 -0.00028 -0.00008 0.00004 -0.00016 0.00005 -0.00014 -0.00007 0.00020 -0.00001 0.00006 -0.00009 0.00004 0.00000 0.00002 0.00003 0.00001 -0.00001 0.00015 -0.00001 0.00002 0.00002 0.00008 0.00012 0.00004 0.00009 0.00002 0.00007 0.00002 0.00003 -0.00003 0.00002 0.00004 0.00011 -0.00010 0.00042 -0.00017 0.00024 -0.00007 -0.00012 0.00011 0.00000 0.00010 0.00001 -0.00011 -0.00012 0.00008 0.00004 -0.00001 0.00001 0.00001 -0.00020 0.00016 0.00004 -0.00018 0.00040 -0.00024 -0.00008 0.00002 0.00006 0.00007 -0.00022 0.00015 -0.00008 -0.00023 0.00031 0.00009 -0.00017 0.00008 0.00000 0.00002 -0.00002 0.00010 0.00002 -0.00012 0.00002 -0.00034 0.00032 -0.00005 0.00018 -0.00013 0.00012 0.00008 0.00002 -0.00005 -0.00012 -0.00005 0.00007 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0.00003 0.00006 0.00021 0.00000 0.00029 -0.00019 0.00026 -0.00007 -0.00029 0.00027 0.00002 0.00002 0.00006 -0.00008 0.00016 -0.00020 0.00004 -0.00002 -0.00013 0.00016 -0.00025 0.00013 0.00012 -0.00035 0.00062 -0.00028 -0.00012 0.00004 0.00008 0.00003 -0.00019 0.00016 -0.00020 -0.00024 0.00046 0.00006 -0.00026 0.00020 0.00003 -0.00001 -0.00003 0.00011 0.00003 -0.00013 0.00000 -0.00041 0.00041 -0.00002 0.00015 -0.00013 0.00014 0.00008 0.00002 -0.00004 -0.00014 -0.00006 0.00005 -0.00007 0.00023 -0.00002 -0.00004 -0.00014 -0.00033 -0.00033 0.00050 0.00026 0.00022 0.00011 -0.00007 -0.00015 -0.00015 0.00275 0.00279 -0.00464 -0.00459 -0.00453 -0.00001 -0.00001 0.00005 0.00005 0.00048 0.00020 0.00042 0.00014 -0.00007 0.00002 -0.00002 0.00008 -0.00017 0.00012 -0.00036 -0.00007 0.00314 0.00245 0.00334 0.00264 -0.00029 -0.00002 -0.00048 -0.00021 -0.00002 -0.00002 -0.00002 -0.00002 -0.00090 -0.00126 -0.00024 -0.00060 0.00060 0.00039 -0.00007 -0.00028 0.00007 0.00010 -0.00002 0.00001 -0.00008 0.00002 -0.00008 0.00002 0.00006 0.00003 -0.00005 -0.00008 0.00047 0.00023 0.00081 0.00057 0.00012 -0.00055 0.00034 -0.00033 -0.00037 -0.00040 -0.00013 -0.00016 0.00008 0.00011 0.00076 0.00080 2.65925 2.62950 2.63894 2.77402 2.41324 2.65064 2.76880 2.68646 2.80401 2.68180 2.81754 2.80884 2.60878 2.65272 2.69608 2.68349 2.64985 2.06899 2.06334 2.66783 2.06395 2.69885 2.65263 2.07184 2.66667 2.06360 2.06611 2.67951 2.06764 2.67709 2.06736 2.07749 2.09111 2.09119 2.09278 2.09248 2.07844 2.06267 2.05939 2.05108 2.12294 2.04628 2.11395 2.13030 2.07030 2.08256 2.10362 2.03512 2.14444 2.11813 2.15555 2.00948 2.10487 2.12290 2.05535 2.12150 2.04548 2.11620 2.19583 1.92017 2.16708 2.06610 2.11290 2.10418 2.00968 2.16979 2.10371 2.12039 2.09045 2.07171 2.11804 2.07963 2.08545 2.08433 2.08943 2.10943 2.09095 2.11982 2.07223 2.09057 2.07826 2.11435 2.01307 2.17923 2.09083 1.83081 1.94089 1.94140 1.91577 1.91578 1.91745 1.94287 1.94287 1.83482 1.91217 1.91465 1.91507 -0.01799 3.12970 -0.01374 3.11229 -3.13848 0.00259 3.14024 1.07042 -1.07286 3.11517 -0.01544 1.08294 -1.05600 -3.12838 0.00733 -3.14075 -3.13752 -0.00243 -3.11728 0.03065 0.02771 -3.10755 -0.00027 -3.14061 3.13808 -0.00226 -0.04716 3.08795 3.08943 -0.05865 -2.55610 0.59794 0.59053 -2.53861 0.05369 -3.07023 -3.09277 0.06650 3.13832 -0.00337 0.00299 -3.13870 -3.10665 0.07392 0.02297 -3.07965 3.10864 -0.04611 -0.02085 3.10759 0.00226 -3.13840 -3.14064 0.00189 3.14022 -0.00087 -0.00127 3.14082 3.14046 -0.00208 -0.00168 3.13897 -0.00901 -3.13008 3.09401 -0.02706 0.00490 -3.14020 -3.12349 0.01459 -3.13889 -0.00769 -0.01727 3.11394 3.13988 0.00973 0.00187 -3.12828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000038 0.009793 0.002264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.473510e-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 R35 R36 R37 1 1 2 2 3 4 4 5 5 5 6 6 6 7 9 9 10 10 11 12 12 13 14 14 15 15 16 17 17 18 18 20 20 20 21 21 21 7 11 13 20 8 19 21 7 8 10 8 9 11 12 14 15 16 22 23 13 24 16 17 25 18 26 27 19 28 19 29 30 31 32 33 34 35 1.4072 1.3917 1.3965 1.4681 1.2768 1.4028 1.4652 1.4216 1.4839 1.4191 1.4912 1.4866 1.3804 1.4038 1.4267 1.4202 1.4022 1.0949 1.0918 1.4117 1.0922 1.4282 1.4036 1.0964 1.4111 1.0919 1.0933 1.4178 1.0941 1.4166 1.094 1.0993 1.1065 1.1066 1.1075 1.1073 1.0998 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 13 19 7 7 8 8 8 9 1 1 5 3 3 5 6 6 14 5 5 16 1 1 6 7 7 13 2 2 12 9 9 17 9 9 18 10 10 13 14 14 19 15 15 19 4 4 17 2 2 2 30 30 31 4 4 4 33 33 34 1 2 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 11 20 21 8 10 10 9 11 11 5 12 12 5 6 6 14 15 15 16 22 22 6 23 23 13 24 24 12 16 16 17 25 25 18 26 26 13 27 27 19 28 28 19 29 29 17 18 18 30 31 32 31 32 32 33 34 35 34 35 35 118.1704 117.9939 117.5016 121.6468 117.2285 121.1244 122.0739 118.6043 119.3212 120.5269 116.6003 122.8718 121.351 123.5151 115.1327 120.6012 121.6409 117.7538 121.5674 117.19 121.2426 125.8316 109.982 124.1803 118.3857 121.0581 120.5562 115.1444 124.3306 120.525 121.5009 119.7879 118.6739 121.351 119.1688 119.4761 119.4213 119.7159 120.8627 119.7967 121.455 118.7379 119.7805 119.0993 121.1199 115.342 124.8521 119.8029 104.8897 111.2002 111.2325 109.768 109.7745 109.8652 111.3159 111.3223 105.1144 109.5607 109.7036 109.7334 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 11 7 7 20 20 13 13 13 21 21 19 19 19 8 8 10 10 7 7 10 10 7 7 8 8 9 9 11 11 8 8 11 11 8 8 9 9 1 1 5 5 6 6 15 15 6 6 14 14 5 5 22 22 7 7 24 24 2 2 12 12 9 9 25 25 9 9 26 26 14 14 28 28 15 15 29 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 11 11 13 13 20 20 20 19 19 21 21 21 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 12 6 23 12 16 30 31 32 17 18 33 34 35 1 12 1 12 3 6 3 6 16 22 16 22 3 5 3 5 14 15 14 15 1 23 1 23 13 24 13 24 17 25 17 25 18 26 18 26 13 27 13 27 2 16 2 16 10 27 10 27 19 28 19 28 19 29 19 29 4 18 4 18 4 17 4 -1.0122 179.3374 -0.8164 178.3063 -179.8342 0.1417 179.9266 61.3392 -61.4616 178.3283 -1.0443 62.3137 -60.2412 -178.9832 0.4206 -179.9515 -179.7697 -0.1418 -178.6341 1.7447 1.5636 -178.0576 -0.0111 -179.9446 179.7997 -0.1338 -2.6925 176.9195 177.0317 -3.3564 -146.6338 34.1189 33.644 -145.6034 3.0932 -175.9101 -177.1749 3.8218 179.814 -0.1916 0.1725 -179.8331 -177.9466 4.3073 1.3294 -176.4167 178.0774 -2.6645 -1.1906 178.0676 0.1251 -179.8229 -179.9441 0.1079 179.9257 -0.0512 -0.0687 179.9544 179.9318 -0.1208 -0.0935 179.8539 -0.5435 -179.3534 177.227 -1.5829 0.2736 -179.8891 -178.9823 0.855 -179.8239 -0.4173 -0.9817 178.4249 179.8974 0.5509 0.0634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 268.17949999999985 AuxInfo=1/0/N:21,20,14,15,17,18,16,10,12,11,9,19,13,5,6,7,8,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s5;s3s5s6;s6;s5;s1s6;s7;s2s12;s9;s9;s10s13;s14;s15;s4s17s18;s2;s4;s10;s11;s12;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.747892 0.000000 4.080183 6.354038 0.000000 7.787878 12.021813 6.342846 0.000000 2.427087 4.148767 2.354127 7.960399 0.000000 2.428635 6.412560 2.381039 5.626057 2.518740 0.000000 1.371297 3.657060 3.591601 8.440982 1.394442 2.818181 0.000000 2.856218 5.623199 1.224255 6.536978 1.474556 1.488823 2.474047 0.000000 3.756084 7.877890 2.932409 4.154056 3.892277 1.472001 4.288501 2.589044 0.000000 3.692233 3.660687 2.825230 8.991649 1.397354 3.814095 2.420238 2.495700 5.077550 0.000000 1.373822 5.973191 3.545240 6.417280 2.762076 1.341527 2.348458 2.417728 2.447041 4.159057 0.000000 2.361567 2.386373 4.767243 9.830594 2.416903 4.211774 1.395148 3.759218 5.680489 2.796795 3.611756 0.000000 3.644097 1.361151 5.015360 10.681726 2.787617 5.090552 2.413940 4.262056 6.547709 2.419312 4.761975 1.394916 0.000000 4.586880 8.683437 3.600894 3.658235 4.740610 2.486472 5.146075 3.445948 1.396487 5.861408 3.311704 6.510000 7.364583 0.000000 4.578144 8.638482 3.603345 3.658596 4.709000 2.485651 5.119999 3.430352 1.396684 5.819536 3.310842 6.477247 7.322556 2.416013 0.000000 4.158514 2.386543 4.218123 10.305886 2.413805 4.931051 2.788207 3.770551 6.295180 1.395472 4.979176 2.417610 1.395307 7.087085 7.041081 0.000000 5.896911 10.059696 4.657739 2.386350 6.063851 3.766883 6.506697 4.698793 2.418808 7.138156 4.570626 7.880426 8.732680 1.394839 2.789668 8.407732 0.000000 5.890122 10.020935 4.659722 2.387004 6.039215 3.766388 6.486113 4.687430 2.419002 7.103865 4.570014 7.853403 8.697290 2.789817 1.394827 8.369031 2.416007 0.000000 6.449982 10.663410 5.105723 1.360855 6.615961 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0.11966 1.17439 0.81399 0.77886 0.26668 0.77744 0.81718 0.97502 -0.02631 0.18529 -0.10386 1.17427 0.81430 0.74899 0.68146 0.86502 0.82831 0.97592 0.16920 0.12494 0.18187 1.17427 0.81430 0.74877 0.67902 0.92015 0.97071 0.77716 0.20656 0.18149 0.09386 0.51314 0.20245 0.51781 0.20232 0.50975 0.20861 0.51856 0.23304 0.51937 0.23719 0.51891 0.22313 0.51539 0.23199 0.52011 0.22934 0.51581 0.22891 0.51626 0.25580 0.51625 0.25613 0.51682 0.26120 0.51645 0.25766 0.51650 0.23288 1.8960 0.6883 1.8543 2.7399 -82.1241 -124.9329 -115.7245 -13.0171 -11.2776 -1.9006 25.4697 -17.3391 -8.1307 -13.0171 -11.2776 -1.9006 91.3430 16.3903 -10.1221 21.3919 -88.9985 79.0383 -29.4367 1.6133 0.7549 4.6329 -8944.3468 -782.8254 -413.7960 -336.1872 -473.4994 -1.4879 2.3036 46.6957 -0.1189 -1986.1645 -1872.1608 -218.4543 -38.3943 4.8285 11.0719 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 0 0 268.17949999999985 AuxInfo=1/0/N:21,20,14,15,17,18,16,10,12,11,9,19,13,5,6,7,8,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s5;s3s5s6;s6;s5;s1s6;s7;s2s12;s9;s9;s10s13;s14;s15;s4s17s18;s2;s4;s10;s11;s12;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.760970 0.000000 4.191750 6.501291 0.000000 7.879407 12.207808 6.549263 0.000000 2.456322 4.240872 2.409061 8.101189 0.000000 2.468126 6.473910 2.440610 5.738691 2.511009 0.000000 1.407230 3.658934 3.696960 8.593551 1.421594 2.866771 0.000000 2.915407 5.724285 1.276813 6.688849 1.483867 1.491212 2.537002 0.000000 3.797223 7.956312 2.992468 4.253316 3.904344 1.486576 4.350232 2.605363 0.000000 3.725709 3.751688 2.884562 9.191492 1.419118 3.834503 2.425060 2.528380 5.122228 0.000000 1.391708 6.016119 3.652639 6.489560 2.786423 1.380408 2.401312 2.469872 2.474926 4.204015 0.000000 2.391623 2.370357 4.888700 9.984488 2.481471 4.268116 1.403757 3.839033 5.748872 2.834015 3.662162 0.000000 3.683535 1.396503 5.115445 10.861535 2.846896 5.140975 2.418218 4.330751 6.614806 2.444038 4.818942 1.411734 0.000000 4.329187 8.798681 4.310201 3.681707 4.985454 2.530750 5.168562 3.837289 1.426698 6.272364 2.973406 6.508058 7.519413 0.000000 4.950779 8.753510 2.942470 3.763896 4.557770 2.538073 5.287814 3.109677 1.420168 5.558402 3.710242 6.681686 7.375250 2.437088 0.000000 4.211193 2.497888 4.286159 10.507048 2.462429 4.971855 2.804474 3.821471 6.355319 1.402219 5.042781 2.465913 1.428160 7.422604 6.894641 0.000000 5.712694 10.188350 5.268607 2.383449 6.287529 3.825989 6.553784 5.028600 2.469472 7.521073 4.343850 7.904004 8.894442 1.403613 2.822219 8.729996 0.000000 6.205713 10.155659 4.220293 2.499226 5.957686 3.835649 6.654869 4.499540 2.468505 6.938666 4.886190 8.054788 8.778488 2.819431 1.411136 8.288911 2.452259 0.000000 6.526928 10.808410 5.236162 1.402844 6.703294 4.339855 7.199516 5.301106 2.853684 7.814316 5.142180 8.593930 9.460698 2.440935 2.446203 9.118099 1.417818 1.416626 0.000000 6.094436 1.468070 7.175386 13.242174 5.149688 7.558072 4.872864 6.606064 9.015491 4.294634 7.272060 3.719991 2.455616 9.949614 9.684487 2.893381 11.317538 11.090187 11.843127 0.000000 8.893850 13.023659 7.008979 1.465229 8.829789 6.618458 9.477603 7.366890 5.157201 9.796602 7.518706 10.880067 11.649995 4.891554 4.302620 11.159051 3.725124 2.892332 2.452184 13.969930 0.000000 4.601728 4.668628 2.537218 9.072811 2.152338 4.171481 3.407709 2.702717 5.250880 1.094862 4.835699 3.928524 3.448229 6.486671 5.434160 2.181165 7.622178 6.748395 7.740505 4.976238 9.539557 0.000000 2.041439 6.802056 4.605692 6.248538 3.869676 2.188857 3.322260 3.495815 2.750939 5.283886 1.091837 4.433019 5.700638 2.768492 4.043578 6.060340 4.030508 5.003106 4.997652 8.129079 7.389828 5.926378 0.000000 2.617297 2.580736 5.846173 10.478145 3.469330 4.882554 2.178382 4.714786 6.319527 3.926200 4.004747 1.092188 2.180276 6.911870 7.362167 3.458464 8.306694 8.693672 9.112266 4.046102 11.456298 5.020662 4.553030 0.000000 3.944450 8.483158 4.813335 4.538829 5.012138 2.749015 4.935263 4.114913 2.188968 6.348214 2.729878 6.174130 7.284272 1.096353 3.435533 7.363986 2.156126 3.914872 3.426718 9.705090 5.845802 6.712252 2.323855 6.445224 0.000000 5.070599 8.392291 2.345762 4.658977 4.218504 2.750447 5.145787 2.809830 2.172727 5.021964 4.015321 6.486820 7.009854 3.428792 1.091918 6.380412 3.913980 2.167940 3.433050 9.209615 4.954975 4.764941 4.554866 7.268860 4.342410 0.000000 5.304489 2.784879 4.940207 11.348608 3.446759 5.947509 3.897751 4.691133 7.277276 2.163652 6.110406 3.459022 2.199296 8.387874 7.703970 1.093301 9.662191 9.076926 9.975314 2.585080 11.923869 2.512069 7.140587 4.367069 8.371533 7.102320 0.000000 6.349983 10.907335 6.282571 2.563026 7.158732 4.713233 7.299543 5.976455 3.466984 8.422981 5.032332 8.600394 9.657094 2.184033 3.916020 9.582220 1.094122 3.435241 2.167722 12.083119 4.024571 8.575589 4.550211 8.909531 2.500913 5.007632 10.536501 0.000000 7.093721 10.818991 4.649087 2.791956 6.609678 4.702268 7.428685 5.147955 3.449144 7.454178 5.821722 8.812195 9.433905 3.913228 2.165540 8.828708 3.451566 1.093962 2.192141 11.669311 2.591319 7.132916 5.999810 9.508753 5.008562 2.480493 9.537917 4.347286 0.000000 6.806641 2.047712 8.229002 14.183916 6.125629 8.465842 5.690535 7.599630 9.939626 5.358795 8.061158 4.417479 3.325414 10.814877 10.666540 3.963914 12.199214 12.073704 12.783600 1.099315 14.952670 6.071205 8.846988 4.503224 10.503845 10.224047 3.679137 12.926104 12.680694 0.000000 6.376853 2.134152 7.062838 13.221116 5.201227 7.637448 5.102068 6.600465 9.053298 4.221015 7.471411 4.090622 2.780956 9.973439 9.705599 2.880642 11.320881 11.090254 11.836635 1.106548 13.938015 4.773319 8.376821 4.541633 9.733119 9.236200 2.382467 12.078687 11.660924 1.804376 0.000000 6.379561 2.134588 7.057877 13.270510 5.203149 7.651848 5.105476 6.603306 9.081204 4.221354 7.477967 4.093363 2.782328 10.128336 9.610958 2.880882 11.465684 11.015000 11.874172 1.106595 13.902003 4.772785 8.375621 4.544330 9.993568 9.030891 2.382174 12.297401 11.509235 1.804487 1.811406 0.000000 8.857076 12.945476 6.988907 2.133804 8.785096 6.621213 9.428857 7.343592 5.219996 9.740954 7.504937 10.818419 11.579979 5.137183 4.237479 11.091690 4.107436 2.886102 2.783530 13.885984 1.107469 9.487976 7.382552 11.393420 6.141096 4.760202 11.851704 4.538727 2.388512 14.864661 13.926207 13.746316 0.000000 8.991920 12.878942 6.637050 2.133734 8.643901 6.606515 9.429552 7.161187 5.196063 9.492829 7.650818 10.829689 11.489014 5.106361 4.216150 10.880891 4.081418 2.871051 2.768869 13.738154 1.107276 9.129170 7.668647 11.488871 6.093271 4.734397 11.575959 4.505313 2.382449 14.753061 13.634419 13.652747 1.809330 0.000000 9.837876 14.052311 8.079035 2.048635 9.873242 7.614408 10.480116 8.416214 6.136631 10.860213 8.451679 11.880769 12.684345 5.713432 5.368860 12.218581 4.431491 3.964496 3.328173 15.019705 1.099828 10.610982 8.243373 12.422933 6.586525 6.051299 12.991992 4.490106 3.685321 15.994636 14.979178 14.973547 1.804837 1.805009 0.000000 1.2892411 0.1101880 0.1026734 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= 222 222 223 223 223 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9628 LenP2D= 31006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.74D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -955.514485735829 -955.492479396209 0.022006339620 -955.413760835701 0.078718560508 -955.571825884082 -0.158065048382 -955.786845115468 -0.215019231386 -955.822760231180 -0.035915115712 -955.829907589633 -0.007147358453 -955.832610476914 -0.002702887282 -955.833102713470 -0.000492236556 -955.833169443650 -0.000066730180 -955.833174718746 -0.000005275097 -955.832991660352 0.000183058395 -955.832991508583 0.000000151768 -955.832992072797 -0.000000564213 -955.832992141663 -0.000000068866 -955.832992213876 -0.000000072213 -955.832992217489 -0.000000003613 -955.832992217590 -0.000000000101 -955.832992217634 -0.000000000044 -955.832992217637 -0.000000000003 -955.832992218 20 9.527366887563e+02 -5.268377467526e+03 1.841352623644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477185. IVT= 191884 IEndB= 191884 NGot= 2818572288 MDV= 2413920944 LenX= 2413920944 LenY= 2413863859 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.45960437e-01 2.70811596e-01 7.29537229e-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 34 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000170742 0.014689820 0.000742177 0.012170353 0.030692729 0.001807692 -0.026642108 -0.066659527 -0.004709185 -0.023914917 -0.001103025 -0.026084088 -0.025143742 -0.004482693 -0.000872756 0.011408962 -0.018618114 0.000577534 0.028928422 -0.004700230 0.000870218 0.009890093 0.043155634 0.001777167 0.014738128 0.001200801 0.002521916 0.012241912 -0.000613088 0.000541183 -0.007162768 0.030205459 0.001330679 0.006429668 0.019320419 0.001012965 -0.005620576 -0.005850971 -0.000463731 -0.004759533 -0.000526199 -0.008006211 0.000473672 -0.000540022 0.004074616 -0.015830973 -0.027812208 -0.001884252 -0.003198600 0.000764398 -0.016664803 0.012488474 0.000649713 0.017458751 0.006928423 -0.000231406 0.012207649 0.021648147 -0.003615702 0.000811349 -0.019228332 -0.002655751 0.005612657 -0.007240595 -0.002557682 -0.000474774 -0.004617478 0.005525049 -0.000106858 0.001462029 0.004279265 0.000218739 0.003671861 0.000172506 -0.003565302 0.004143602 -0.000121823 0.003539078 0.006586749 -0.000381424 0.000262393 -0.005179186 -0.000372041 -0.003346338 -0.006386455 -0.000809245 0.002092849 0.002627528 0.005923032 0.000354086 -0.002456392 -0.007343203 -0.004162715 -0.002846147 -0.007654026 0.003243131 0.003871386 0.004061196 0.007455201 0.004761383 -0.003783659 0.006946222 -0.004072249 -0.000207981 -0.005117238 0.066659527 0.012802836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.861480710346 -955.861536772308 -0.000056061962 -955.861533954728 0.000002817580 -955.861608543224 -0.000074588496 -955.861608304139 0.000000239085 -955.861608770778 -0.000000466639 -955.861608836322 -0.000000065545 -955.861608917185 -0.000000080862 -955.861608919623 -0.000000002438 -955.861608919760 -0.000000000137 -955.861608919781 -0.000000000021 -955.861608919771 0.000000000010 -955.861608920 12 9.513041379819e+02 -5.219295874144e+03 1.817753550870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477185. IVT= 191884 IEndB= 191884 NGot= 2818572288 MDV= 2413920944 LenX= 2413920944 LenY= 2413863859 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.842343 -18.810303 -18.791855 -18.735555 -9.990567 -9.988036 -9.982988 -9.981135 -9.964028 -9.962978 -9.949810 -9.929141 -9.925559 -9.923906 -9.923470 -9.920630 -9.914589 -9.907348 -9.903138 -9.901399 -9.900968 -1.026763 -0.986754 -0.967001 -0.930085 -0.798904 -0.780959 -0.743536 -0.713483 -0.705931 -0.681502 -0.674209 -0.653467 -0.632184 -0.608970 -0.579777 -0.557893 -0.546869 -0.531447 -0.505853 -0.489226 -0.480367 -0.469604 -0.460807 -0.431962 -0.428418 -0.423500 -0.422889 -0.411675 -0.411239 -0.400195 -0.396168 -0.386766 -0.375294 -0.369602 -0.365518 -0.360021 -0.354176 -0.348680 -0.344648 -0.334780 -0.329122 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1.722022 1.770094 2.087139 2.143056 2.008526 2.591163 2.245801 2.353195 2.343017 3.135742 2.967420 2.470261 2.843157 2.384686 2.277483 1.838293 2.374853 2.290971 2.546760 2.530351 2.625553 2.431128 2.550314 2.707715 2.623044 2.664670 2.668145 2.640804 2.689483 2.743021 2.778062 2.766120 2.794110 2.577331 2.703485 2.780697 2.920077 2.830868 2.929346 2.892934 2.820377 2.500813 2.546237 3.014362 2.764439 2.867943 2.766040 2.859830 2.937547 3.010461 2.863887 2.924916 2.865996 2.757978 2.633960 3.082382 2.761063 2.725464 2.913876 2.834112 2.747105 2.953908 2.981378 5.215317 5.328368 5.377284 5.411608 57.410747 57.406089 57.407329 57.391074 57.391309 57.406211 57.405712 57.407243 57.404929 57.404163 57.405217 57.398107 57.395632 57.398177 57.392343 57.384159 57.380974 105.843729 105.841321 105.841643 105.843334 9.513041379819D+02 PT4723.300S 2017-07-10T19:02:55.000+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 34 35 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.207587 -0.230245 -0.188831 -0.236751 0.184668 0.111453 0.240048 0.002793 0.326550 -0.402447 -0.317396 -0.498750 0.392005 -0.357681 -0.401951 -0.401496 -0.356226 -0.377114 0.341313 -0.564274 -0.566294 0.284411 0.279874 0.281640 0.248399 0.243436 0.257960 0.252624 0.250550 0.255274 0.227945 0.227622 0.221982 0.225884 0.250611 0.00000 -9.98804 -9.98299 -9.98114 -9.96403 -9.96298 -9.94981 -9.92914 -9.92556 -9.92391 -9.92347 -9.92063 -9.91459 -9.90735 -9.90314 -9.90140 -9.90097 -1.02676 -0.98675 -0.96700 -0.93008 -0.79890 -0.78096 -0.74354 -0.71348 -0.70593 -0.68150 -0.67421 -0.65347 -0.63218 -0.60897 -0.57978 -0.55789 -0.54687 -0.53145 -0.50585 -0.48923 -0.48037 -0.46960 -0.46081 -0.43196 -0.42842 -0.42350 -0.42289 -0.41168 -0.41124 -0.40019 -0.39617 -0.38677 -0.37529 -0.36960 -0.36552 -0.36002 -0.35418 -0.34868 -0.34465 -0.33478 -0.32912 -0.31555 -0.30700 -0.29547 -0.29373 -0.27868 -0.27508 -0.25066 -0.22618 -0.22174 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-0.03597 -0.03152 0.01740 -0.02397 0.00491 -0.11858 0.00203 -0.01435 -0.01415 -0.01614 0.01030 -0.01495 -0.00722 0.00950 -0.05409 0.02275 -0.00013 0.06297 0.00340 -0.00027 -0.01022 0.00326 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S 1.13231 0.85934 0.94923 0.89773 1.01782 1.18919 1.23634 0.16170 0.35015 0.43853 1.13233 0.85936 0.94612 0.90066 0.97062 1.17220 1.28646 0.16656 0.36211 0.46151 1.13252 0.85917 0.97221 0.87125 1.30189 1.06066 1.00580 0.42894 0.26686 0.35225 1.13233 0.85936 0.94565 0.90097 1.00546 1.23626 1.18678 0.21556 0.41391 0.36841 1.17426 0.81383 0.74632 0.45684 0.91923 0.88945 0.83101 -0.07863 -0.12768 0.20027 1.17431 0.81384 0.74626 0.47599 0.91576 0.88962 0.81202 -0.11670 -0.12548 0.23805 1.17443 0.81377 0.77141 0.35188 0.88491 0.82788 0.82622 -0.08848 0.02554 0.17592 1.17452 0.81372 0.77821 0.35816 0.91724 0.84595 0.73978 0.05364 0.11000 0.16552 1.17431 0.81390 0.74671 0.47245 0.88443 0.84971 0.87995 -0.11625 0.08489 -0.13957 1.17439 0.81396 0.75272 0.58617 0.91809 0.92925 0.75928 0.05414 0.17508 0.20491 1.17445 0.81392 0.76740 0.53290 0.74395 0.97567 0.81965 0.14025 0.15787 0.21064 1.17425 0.81408 0.74282 0.56515 0.89926 0.92706 0.83162 0.12074 0.18072 0.23451 1.17449 0.81399 0.77837 0.32729 0.77480 0.93222 0.81410 -0.06016 -0.07249 0.16082 1.17439 0.81400 0.75077 0.56063 0.92206 0.80958 0.87898 0.08025 0.23224 0.16588 1.17440 0.81394 0.75337 0.58159 0.92267 0.80833 0.87376 0.06716 0.18764 0.18414 1.17430 0.81409 0.74408 0.55069 0.93246 0.89302 0.81517 0.08957 0.10528 0.25303 1.17434 0.81409 0.74805 0.54994 0.92507 0.82836 0.87697 0.07335 0.20698 0.16640 1.17431 0.81409 0.74477 0.53615 0.92019 0.84111 0.87781 0.05369 0.23810 0.17137 1.17448 0.81401 0.77676 0.32439 0.75770 0.85745 0.90926 -0.03143 0.09878 0.00013 1.17435 0.81431 0.74902 0.69019 0.82888 0.85126 0.95480 0.14953 0.14200 0.18182 1.17435 0.81432 0.74841 0.68709 0.89663 0.89302 0.84533 0.18964 0.15511 0.13375 0.50868 0.21040 0.51310 0.21196 0.50587 0.20991 0.51713 0.24805 0.51117 0.21152 0.51455 0.23836 0.51178 0.23903 0.51555 0.24458 0.51246 0.23688 0.51146 0.26190 0.51146 0.26211 0.51173 0.26668 0.51153 0.26445 0.51311 0.24248 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 34 35 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.232346 -0.257940 -0.251560 -0.264706 0.175092 0.176331 0.236532 0.043269 0.349473 -0.367983 -0.336707 -0.490204 0.356563 -0.388773 -0.367002 -0.371711 -0.363541 -0.371592 0.318486 -0.536160 -0.537651 0.280917 0.274943 0.284226 0.234826 0.277309 0.247087 0.249188 0.239874 0.250663 0.226645 0.226428 0.221596 0.224019 0.244410 0.00000 9.31995351e-01 -8.75392212e-02 3.58863131e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3689 -0.2225 0.9121 2.5482 -77.3599 -122.2182 -120.0803 -6.5282 -4.9851 -4.3618 29.1929 -15.6654 -13.5275 -6.5282 -4.9851 -4.3618 108.8788 4.6495 -13.8562 12.0222 -127.0706 82.9281 -18.7347 1.6223 -10.7954 11.7742 -8912.2993 -836.3240 -432.8626 7.7680 -219.1889 86.2642 174.3361 102.3085 174.4651 -2031.4100 -1985.5941 -205.6720 -43.3695 48.9180 27.3390 0 -955.8616089 3.8E-9 6.663E-5 21.7041895,-11.6468327,-10.0573568,-4.8535931,-3.7063315,-3.2429073 C01 [X(C17H14O4)] 0.9319954 -0.0875392 0.3588631 @ -0.000161773 -0.000070387 0.000068410 0.000006554 -0.000060649 0.000029658 -0.000118553 -0.000198847 0.000102550 0.000154949 -0.000136086 -0.000048895 0.000043434 0.000010009 -0.000003554 0.000058655 -0.000140073 0.000026908 -0.000032681 0.000024890 -0.000014166 0.000026536 0.000249168 -0.000152709 -0.000021660 -0.000020270 0.000112426 -0.000048271 -0.000064721 0.000030735 0.000218206 0.000169846 -0.000082404 0.000001598 0.000023592 -0.000010066 0.000004875 0.000002909 0.000003010 0.000053833 0.000001477 -0.000086872 0.000018384 0.000048965 -0.000072047 0.000022260 0.000033684 -0.000022629 -0.000038193 -0.000002032 0.000013190 -0.000009540 0.000010726 -0.000011399 -0.000185590 0.000081850 0.000035768 -0.000071755 0.000043390 -0.000031354 0.000000973 0.000086145 0.000031459 0.000005079 -0.000002553 -0.000007354 -0.000050155 -0.000012738 0.000015327 -0.000001802 0.000004582 0.000001697 0.000040007 0.000017981 0.000042007 0.000041283 -0.000012671 0.000025213 0.000011083 -0.000014543 0.000002986 -0.000016190 -0.000005049 -0.000006856 0.000036924 -0.000039314 0.000017923 0.000027043 0.000000216 0.000001662 0.000004444 -0.000006416 -0.000002927 0.000006978 0.000000264 0.000002298 0.000012595 -0.000020689 -0.000008465 -0.000018312 -0.000009447 -0.000024139 -0.000021219 0.000006790 0.000022608 268.17949999999985 AuxInfo=1/0/N:21,20,14,15,17,18,16,10,12,11,9,19,13,5,6,7,8,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s5;s3s5s6;s6;s5;s1s6;s7;s2s12;s9;s9;s10s13;s14;s15;s4s17s18;s2;s4;s10;s11;s12;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000136419 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:21,20,14,15,17,18,16,10,12,11,9,19,13,5,6,7,8,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s5;s3s5s6;s6;s5;s1s6;s7;s2s12;s9;s9;s10s13;s14;s15;s4s17s18;s2;s4;s10;s11;s12;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16112.inp" -scrdir="/scratch/" chk=000136419-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000136419 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000250 0.000068 0.034487 0.011598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.560259e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1494.3765585318 238 560 238 74 74 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 35 35 35 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 0 0 268.17949999999985 AuxInfo=1/0/N:21,20,14,15,17,18,16,10,12,11,9,19,13,5,6,7,8,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s5;s3s5s6;s6;s5;s1s6;s7;s2s12;s9;s9;s10s13;s14;s15;s4s17s18;s2;s4;s10;s11;s12;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.760969 0.000000 4.191750 6.501291 0.000000 7.879407 12.207808 6.549263 0.000000 2.456321 4.240871 2.409061 8.101190 0.000000 2.468126 6.473911 2.440610 5.738690 2.511010 0.000000 1.407229 3.658934 3.696960 8.593551 1.421594 2.866772 0.000000 2.915407 5.724285 1.276812 6.688848 1.483868 1.491212 2.537003 0.000000 3.797223 7.956312 2.992468 4.253316 3.904344 1.486575 4.350232 2.605362 0.000000 3.725709 3.751688 2.884562 9.191492 1.419117 3.834503 2.425060 2.528380 5.122228 0.000000 1.391709 6.016119 3.652639 6.489560 2.786423 1.380408 2.401312 2.469872 2.474926 4.204015 0.000000 2.391623 2.370356 4.888701 9.984488 2.481472 4.268117 1.403757 3.839034 5.748872 2.834015 3.662163 0.000000 3.683534 1.396503 5.115444 10.861534 2.846895 5.140975 2.418218 4.330751 6.614806 2.444038 4.818942 1.411734 0.000000 4.329187 8.798680 4.310201 3.681708 4.985454 2.530749 5.168561 3.837289 1.426698 6.272364 2.973405 6.508058 7.519412 0.000000 4.950780 8.753509 2.942470 3.763896 4.557771 2.538073 5.287813 3.109677 1.420169 5.558401 3.710242 6.681687 7.375250 2.437088 0.000000 4.211193 2.497888 4.286159 10.507048 2.462429 4.971855 2.804475 3.821471 6.355319 1.402219 5.042782 2.465914 1.428160 7.422604 6.894641 0.000000 5.712695 10.188349 5.268607 2.383448 6.287530 3.825989 6.553784 5.028600 2.469472 7.521073 4.343851 7.904005 8.894442 1.403614 2.822220 8.729996 0.000000 6.205714 10.155659 4.220294 2.499226 5.957687 3.835649 6.654869 4.499540 2.468505 6.938666 4.886191 8.054789 8.778488 2.819432 1.411136 8.288912 2.452260 0.000000 6.526928 10.808410 5.236162 1.402844 6.703294 4.339855 7.199516 5.301106 2.853684 7.814316 5.142180 8.593931 9.460697 2.440935 2.446203 9.118099 1.417818 1.416626 0.000000 6.094436 1.468071 7.175386 13.242174 5.149688 7.558073 4.872865 6.606064 9.015490 4.294634 7.272060 3.719991 2.455616 9.949613 9.684487 2.893381 11.317539 11.090188 11.843127 0.000000 8.893850 13.023659 7.008978 1.465230 8.829789 6.618458 9.477603 7.366890 5.157202 9.796602 7.518707 10.880067 11.649994 4.891555 4.302620 11.159051 3.725125 2.892332 2.452184 13.969930 0.000000 4.601728 4.668628 2.537218 9.072811 2.152338 4.171482 3.407709 2.702717 5.250880 1.094863 4.835699 3.928525 3.448229 6.486671 5.434160 2.181166 7.622179 6.748395 7.740505 4.976239 9.539557 0.000000 2.041439 6.802056 4.605692 6.248538 3.869676 2.188857 3.322260 3.495816 2.750940 5.283887 1.091837 4.433020 5.700638 2.768492 4.043579 6.060340 4.030508 5.003106 4.997653 8.129079 7.389828 5.926379 0.000000 2.617297 2.580736 5.846173 10.478145 3.469329 4.882554 2.178382 4.714786 6.319527 3.926200 4.004746 1.092188 2.180275 6.911870 7.362166 3.458464 8.306694 8.693673 9.112266 4.046102 11.456298 5.020662 4.553030 0.000000 3.944451 8.483157 4.813334 4.538828 5.012138 2.749014 4.935262 4.114913 2.188968 6.348213 2.729878 6.174130 7.284271 1.096353 3.435533 7.363986 2.156126 3.914872 3.426719 9.705090 5.845802 6.712252 2.323855 6.445224 0.000000 5.070600 8.392291 2.345762 4.658976 4.218505 2.750448 5.145787 2.809830 2.172727 5.021964 4.015321 6.486821 7.009854 3.428792 1.091917 6.380412 3.913980 2.167940 3.433050 9.209615 4.954974 4.764942 4.554867 7.268860 4.342410 0.000000 5.304489 2.784879 4.940208 11.348608 3.446759 5.947510 3.897751 4.691134 7.277276 2.163653 6.110406 3.459023 2.199296 8.387874 7.703971 1.093302 9.662191 9.076927 9.975314 2.585080 11.923870 2.512070 7.140588 4.367070 8.371533 7.102321 0.000000 6.349983 10.907334 6.282571 2.563026 7.158732 4.713233 7.299542 5.976455 3.466984 8.422980 5.032331 8.600394 9.657093 2.184033 3.916020 9.582219 1.094121 3.435241 2.167723 12.083119 4.024572 8.575588 4.550211 8.909530 2.500912 5.007632 10.536501 0.000000 7.093721 10.818990 4.649087 2.791956 6.609679 4.702267 7.428684 5.147954 3.449144 7.454178 5.821722 8.812196 9.433904 3.913228 2.165540 8.828708 3.451566 1.093961 2.192141 11.669311 2.591319 7.132916 5.999810 9.508753 5.008561 2.480492 9.537917 4.347286 0.000000 6.806640 2.047712 8.229002 14.183916 6.125628 8.465843 5.690535 7.599630 9.939626 5.358795 8.061158 4.417479 3.325414 10.814877 10.666540 3.963914 12.199214 12.073705 12.783600 1.099315 14.952670 6.071205 8.846988 4.503224 10.503845 10.224048 3.679137 12.926103 12.680693 0.000000 6.376852 2.134152 7.062838 13.221115 5.201226 7.637448 5.102069 6.600465 9.053297 4.221015 7.471411 4.090622 2.780956 9.973439 9.705598 2.880642 11.320881 11.090254 11.836635 1.106549 13.938015 4.773319 8.376821 4.541633 9.733118 9.236200 2.382467 12.078686 11.660923 1.804377 0.000000 6.379560 2.134588 7.057878 13.270510 5.203149 7.651849 5.105477 6.603306 9.081204 4.221355 7.477968 4.093363 2.782328 10.128336 9.610958 2.880883 11.465684 11.015001 11.874173 1.106595 13.902003 4.772785 8.375622 4.544330 9.993568 9.030892 2.382174 12.297401 11.509235 1.804487 1.811407 0.000000 8.857076 12.945476 6.988907 2.133804 8.785097 6.621213 9.428857 7.343592 5.219997 9.740955 7.504937 10.818420 11.579979 5.137183 4.237479 11.091691 4.107436 2.886102 2.783530 13.885984 1.107469 9.487976 7.382552 11.393420 6.141096 4.760202 11.851704 4.538727 2.388512 14.864662 13.926207 13.746317 0.000000 8.991920 12.878942 6.637050 2.133734 8.643902 6.606515 9.429552 7.161187 5.196063 9.492829 7.650818 10.829690 11.489014 5.106362 4.216150 10.880892 4.081418 2.871051 2.768869 13.738154 1.107276 9.129170 7.668648 11.488871 6.093271 4.734397 11.575959 4.505314 2.382449 14.753061 13.634419 13.652747 1.809330 0.000000 9.837876 14.052311 8.079034 2.048636 9.873242 7.614408 10.480116 8.416214 6.136631 10.860213 8.451679 11.880769 12.684345 5.713433 5.368860 12.218581 4.431491 3.964495 3.328173 15.019706 1.099828 10.610982 8.243373 12.422933 6.586525 6.051299 12.991992 4.490106 3.685321 15.994636 14.979178 14.973547 1.804837 1.805009 0.000000 C17H14O4 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 0 0 268.17949999999985 AuxInfo=1/0/N:21,20,14,15,17,18,16,10,12,11,9,19,13,5,6,7,8,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s5;s3s5s6;s6;s5;s1s6;s7;s2s12;s9;s9;s10s13;s14;s15;s4s17s18;s2;s4;s10;s11;s12;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2892410 0.1101880 0.1026734 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= 11935 NPrTT= 61908 LenC2= 9628 LenP2D= 31006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.74D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -955.559363155134 -955.528699253616 0.030663901518 -955.423264217919 0.105435035697 -955.560731221618 -0.137467003699 -955.818780057493 -0.258048835875 -955.846125862581 -0.027345805088 -955.858696930305 -0.012571067724 -955.860961720604 -0.002264790298 -955.861454880451 -0.000493159847 -955.861517818595 -0.000062938144 -955.861525598504 -0.000007779910 -955.861584895604 -0.000059297100 -955.861586168782 -0.000001273178 -955.861584240817 0.000001927966 -955.861588324083 -0.000004083266 -955.861588739204 -0.000000415121 -955.861588747973 -0.000000008769 -955.861588748390 -0.000000000417 -955.861588748420 -0.000000000030 -955.861588748459 -0.000000000039 -955.861588748 20 9.513042701228e+02 -5.219296233162e+03 1.817753815759e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 9.14D+02 1.86D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.62D+02 3.14D+00. 105 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 2.14D+00 1.40D-01. 105 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.63D-03 2.90D-03. 84 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 3.54D-07 4.22D-05. 17 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 2.46D-11 3.42D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 4.95D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 523 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.581 -7.678 182.978 1.251 3.080 94.972 641.000 -59.529 465.867 15.013 -0.711 156.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3288.700S 2017-07-10T19:16:49.000+02:00 -18.84235 -18.81030 -18.79185 -18.73555 -9.99056 -9.98803 -9.98299 -9.98114 -9.96402 -9.96296 -9.94981 -9.92915 -9.92555 -9.92390 -9.92346 -9.92062 -9.91459 -9.90735 -9.90313 -9.90140 -9.90097 -1.02676 -0.98675 -0.96700 -0.93008 -0.79890 -0.78096 -0.74354 -0.71348 -0.70593 -0.68150 -0.67421 -0.65346 -0.63218 -0.60897 -0.57977 -0.55789 -0.54687 -0.53145 -0.50585 -0.48922 -0.48037 -0.46960 -0.46081 -0.43196 -0.42841 -0.42350 -0.42289 -0.41168 -0.41124 -0.40019 -0.39617 -0.38676 -0.37529 -0.36960 -0.36552 -0.36002 -0.35417 -0.34867 -0.34465 -0.33478 -0.32912 -0.31555 -0.30700 -0.29547 -0.29372 -0.27868 -0.27508 -0.25066 -0.22618 -0.22174 -0.21179 -0.19448 -0.18330 -0.09103 -0.06057 -0.04403 -0.03487 -0.01541 0.02773 0.04074 0.04526 0.05476 0.07939 0.08972 0.09291 0.10063 0.10417 0.10994 0.12181 0.13821 0.14316 0.14668 0.15456 0.15546 0.15724 0.16123 0.16952 0.17189 0.17665 0.18373 0.18857 0.19477 0.20905 0.21076 0.21705 0.21893 0.22458 0.23212 0.23370 0.24239 0.24918 0.25814 0.27217 0.27660 0.28061 0.28594 0.29161 0.29597 0.30050 0.30426 0.30894 0.31362 0.32883 0.33259 0.33771 0.34332 0.34839 0.35089 0.35457 0.36042 0.36644 0.37319 0.37693 0.38355 0.38422 0.39348 0.40370 0.40556 0.40940 0.41424 0.42397 0.42847 0.43358 0.43598 0.44356 0.45730 0.46133 0.46328 0.47359 0.50449 0.50862 0.51578 0.52585 0.53131 0.54246 0.56974 0.58287 0.58726 0.60843 0.61200 0.62536 0.63408 0.64656 0.65939 0.66692 0.69660 0.71222 0.72469 0.74308 0.76165 0.77730 0.78201 0.78761 0.80249 0.81550 0.84139 0.84882 0.85587 0.86966 0.89793 0.90618 0.91610 0.93186 0.93982 0.94147 0.97788 0.98383 1.00160 1.00846 1.01680 1.03465 1.04720 1.05224 1.06704 1.07580 1.08062 1.08532 1.10295 1.11253 1.12916 1.15192 1.17547 1.18402 1.20164 1.22317 1.25745 1.29172 1.31406 1.35026 1.36308 1.44484 1.48298 1.69463 1.72953 1.78434 1.79629 22.24288 22.39583 22.47574 22.49916 22.51296 22.52335 22.55971 22.57621 22.58064 22.59368 22.63960 22.70026 22.70193 22.72077 22.72845 22.77374 22.79050 41.50651 41.54742 41.55825 41.57453 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 34 35 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.232341 -0.257900 -0.251610 -0.264796 0.174999 0.176294 0.236463 0.043512 0.349435 -0.367724 -0.336764 -0.490123 0.356162 -0.388868 -0.366910 -0.371509 -0.363458 -0.371846 0.318862 -0.536178 -0.537660 0.280844 0.274961 0.284194 0.234843 0.277257 0.247089 0.249173 0.239838 0.250656 0.226657 0.226450 0.221576 0.224000 0.244421 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 17 18 19 20 21 O O O O C C C C C C C C C C C C C C C C C -0.232341 -0.257900 -0.251610 -0.264796 0.174999 0.176294 0.236463 0.043512 0.349435 -0.086880 -0.061803 -0.205929 0.356162 -0.154025 -0.089652 -0.124420 -0.114285 -0.132008 0.318862 0.167586 0.152336 0.00000 -9.25794899e-01 -2.54070280e-01 -2.87495725e-01 3.90580513e+02 -7.67817652e+00 1.82978283e+02 1.25051071e+00 3.07984004e+00 9.49720592e+01 -7.3831 -4.4636 -0.0009 -0.0005 -0.0003 2.6525 25.4454 47.5456 53.4638 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3689 47.4816 53.4571 78.6890 97.5838 109.2287 132.0828 169.1871 191.8552 206.5981 220.5359 224.0510 238.0277 263.7196 298.4841 309.7537 337.7215 382.4825 389.9201 414.0242 428.6526 452.6662 482.0893 493.2231 528.6781 533.6443 537.9340 576.0750 604.9655 617.0044 634.9438 691.9518 706.4218 727.1989 743.5010 777.2599 782.7938 813.1427 828.4260 836.8629 856.8940 866.6932 871.5509 894.7826 942.5281 957.9577 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