Gaussian 09 GINC-KIMIK2106 CBGUSER 000155771 EM64L-G09RevD.01 31-Aug-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 164.11649999999997 0 1 AuxInfo=1/0/N:7,13,5,12,3,4,6,8,9,11,10,2,1/CRV:2.3,4.3,8.2,9.2,11.3,12.1/rA:29OO1CCCCCC2C2C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s1s2s9;s1;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27312.inp" -scrdir="/scratch/" chk=000155771.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 000155771 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 16 16 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 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 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 11 11 11 12 12 13 13 10 11 10 4 5 14 15 6 16 17 7 18 19 8 20 21 22 23 24 9 10 12 25 26 13 27 28 29 1.3595 1.4313 1.222 1.5326 1.5291 1.0967 1.0961 1.5297 1.0976 1.0969 1.5204 1.0962 1.0962 1.4693 1.0963 1.0963 1.0948 1.0946 1.0947 1.201 1.4392 1.4927 1.0965 1.0961 1.3376 1.0867 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 22 22 23 1 1 2 1 1 1 12 12 25 11 11 13 12 12 28 1 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 11 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 2 9 9 12 25 26 25 26 26 13 27 27 28 29 29 115.3816 111.2191 109.5323 110.3575 109.7074 108.7925 107.1405 112.8757 109.3998 109.2556 109.4899 108.7301 106.9113 111.4963 109.8462 109.8866 109.2205 109.0578 107.2314 112.2673 109.6906 108.9107 109.7253 109.2714 106.8206 111.0146 110.2652 110.9878 108.0714 108.308 108.0874 127.2991 111.8125 120.8883 108.7524 109.3514 109.3252 111.3642 109.0437 108.9782 123.9556 117.3772 118.6667 120.4099 121.5796 118.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 6 8 6 8 8 9 8 9 9 10 9 10 7 22 7 22 -1 -1 -2 -2 179.9456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8495 180.0671 179.9298 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 11 11 10 10 10 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 20 20 21 21 1 1 25 25 26 26 11 11 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 10 10 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 2 9 12 25 26 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 22 23 24 22 23 24 22 23 24 1 2 1 2 1 2 13 27 13 27 13 27 28 29 28 29 -0.0031 179.9057 179.999 -58.199 61.0381 -178.8121 -56.6377 60.0862 59.7506 -178.075 -61.3512 -57.9711 64.2033 -179.0729 178.8091 -59.9723 57.7683 -59.8559 61.3628 179.1033 57.0527 178.2714 -63.9881 62.8563 -59.4126 -175.9949 -59.2675 178.4637 61.8814 -175.7439 61.9873 -54.595 -60.3834 179.8762 60.1331 178.0342 58.2939 -61.4492 61.1397 -58.6007 -178.3438 -55.5157 124.3294 66.678 -113.477 -176.4706 3.3744 120.1331 -60.1249 -0.4349 179.3071 -120.7296 59.0124 179.8775 -0.1504 0.1386 -179.8893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5404 LenP2D= 17618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.52D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00095 0.00246 0.00353 0.00382 0.00438 0.00497 0.01776 0.02156 0.02238 0.02967 0.03125 0.03281 0.03452 0.03496 0.03542 0.03622 0.03971 0.04811 0.04838 0.04889 0.05257 0.05555 0.05618 0.06234 0.06669 0.07224 0.08346 0.08396 0.08441 0.09195 0.10925 0.11771 0.12230 0.12239 0.12318 0.13486 0.13889 0.15807 0.15907 0.15990 0.16014 0.16074 0.16144 0.19023 0.21812 0.21888 0.22088 0.22313 0.22380 0.23130 0.25374 0.25756 0.29256 0.29537 0.29729 0.30665 0.32674 0.33932 0.34009 0.34047 0.34065 0.34076 0.34103 0.34105 0.34123 0.34135 0.34198 0.34267 0.34308 0.34453 0.35279 0.35439 0.35491 0.35935 0.38897 0.42757 0.53017 0.58811 0.83921 1.09841 RFO step: Lambda=-1.02242416D-08. 1 2 3 0.01058664 0.00007856 0.00000000 0.00004437 0.00000010 0.00000010 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 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 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 2.65273 2.83916 2.37602 2.91717 2.92116 2.09818 2.09428 2.94251 2.09257 2.09462 2.91761 2.09667 2.09583 2.77848 2.09642 2.09416 2.09036 2.08901 2.09081 2.33531 2.72096 2.83848 2.08730 2.09179 2.56165 2.07562 2.06964 2.07324 2.00702 1.96775 1.91027 1.90808 1.90762 1.90847 1.85845 1.98185 1.91387 1.91494 1.90270 1.88156 1.86509 1.96790 1.90906 1.90411 1.91209 1.91146 1.85584 1.98184 1.90781 1.91860 1.89469 1.90026 1.85631 1.93599 1.94559 1.93759 1.88200 1.87843 1.88154 2.15190 1.93422 2.19707 1.86896 1.89524 1.88043 1.96235 1.96249 1.89160 2.16233 2.01807 2.10238 2.12029 2.12475 2.03813 3.12617 3.19968 3.12882 3.15130 0.00644 -3.13532 2.87307 -1.28710 0.75819 -3.13484 -1.00172 1.04169 1.02120 -3.12886 -1.08545 -1.00818 1.12494 -3.11482 3.14139 -1.00970 1.01364 -1.01315 1.11894 -3.14091 1.01494 -3.13615 -1.11281 1.09297 -1.02538 -3.05677 -1.04633 3.11851 1.08712 -3.06488 1.09997 -0.93142 -1.04080 -3.13830 1.04688 3.11200 1.01450 -1.08351 1.08281 -1.01469 -3.11270 -0.38328 2.75521 1.74994 -1.39476 -2.52308 0.61540 2.21420 -0.95789 0.13398 -3.03811 -2.00682 1.10427 3.09452 -0.04355 -0.01518 3.12994 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00012 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00006 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00004 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00024 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00008 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00017 0.00016 -0.00009 0.00004 -0.00019 -0.00011 0.00000 -0.00001 0.00005 -0.00001 -0.00001 -0.00002 -0.00013 0.00007 0.00006 -0.00010 0.00033 -0.00004 0.00018 -0.00015 -0.00021 0.00009 -0.00009 -0.00001 -0.00009 0.00011 -0.00002 0.00010 -0.00004 -0.00006 0.00088 0.00041 0.00049 0.00544 0.00579 0.00570 -0.00046 -0.00046 -0.00049 -0.00049 -0.00050 -0.00052 -0.00047 -0.00047 -0.00050 -0.00075 -0.00069 -0.00070 -0.00069 -0.00063 -0.00064 -0.00073 -0.00067 -0.00068 -0.00089 -0.00118 -0.00109 -0.00089 -0.00118 -0.00110 -0.00085 -0.00113 -0.00105 -0.00020 -0.00018 -0.00018 -0.00025 -0.00023 -0.00024 -0.00023 -0.00021 -0.00021 0.01114 0.01140 0.01143 0.01169 0.01112 0.01138 0.00237 0.00220 0.00192 0.00174 0.00217 0.00199 -0.00011 -0.00027 0.00007 -0.00009 -0.00001 -0.00006 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00005 -0.00001 -0.00004 0.00000 -0.00001 0.00002 -0.00011 0.00000 0.00003 0.00002 0.00005 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00006 -0.00006 0.00009 -0.00003 0.00006 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00003 0.00003 -0.00006 -0.00001 -0.00001 -0.00010 0.00006 0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00006 0.00009 0.00004 0.00000 -0.00007 0.00032 0.00028 0.00030 0.00041 0.00036 0.00040 0.00039 0.00034 0.00038 0.00039 0.00034 0.00038 0.00045 0.00043 0.00043 0.00047 0.00045 0.00045 0.00049 0.00047 0.00047 0.00031 0.00042 0.00040 0.00037 0.00049 0.00047 0.00030 0.00042 0.00040 0.00004 0.00004 0.00004 0.00006 0.00005 0.00005 0.00005 0.00004 0.00004 -0.00093 -0.00093 -0.00109 -0.00109 -0.00109 -0.00109 0.00088 0.00067 0.00086 0.00064 0.00092 0.00071 -0.00036 -0.00001 -0.00014 0.00021 -0.00007 -0.00018 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 0.00006 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00006 0.00002 -0.00006 0.00000 -0.00002 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00011 0.00010 0.00000 0.00002 -0.00014 -0.00010 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00013 0.00010 0.00003 -0.00007 0.00037 -0.00001 0.00013 -0.00016 -0.00022 0.00000 -0.00003 0.00002 -0.00006 0.00008 -0.00002 0.00009 0.00002 0.00002 0.00092 0.00041 0.00042 0.00576 0.00608 0.00600 -0.00005 -0.00010 -0.00009 -0.00010 -0.00016 -0.00014 -0.00008 -0.00013 -0.00012 -0.00029 -0.00025 -0.00026 -0.00022 -0.00018 -0.00019 -0.00024 -0.00020 -0.00021 -0.00058 -0.00075 -0.00069 -0.00053 -0.00070 -0.00063 -0.00054 -0.00071 -0.00065 -0.00016 -0.00015 -0.00015 -0.00020 -0.00018 -0.00018 -0.00018 -0.00017 -0.00017 0.01021 0.01047 0.01034 0.01060 0.01004 0.01029 0.00325 0.00286 0.00277 0.00238 0.00309 0.00270 -0.00048 -0.00028 -0.00007 0.00012 2.65266 2.83897 2.37604 2.91716 2.92116 2.09820 2.09429 2.94247 2.09258 2.09462 2.91761 2.09667 2.09584 2.77848 2.09641 2.09420 2.09037 2.08901 2.09082 2.33533 2.72095 2.83854 2.08729 2.09184 2.56164 2.07562 2.06964 2.07323 2.00682 1.96781 1.91029 1.90802 1.90762 1.90844 1.85844 1.98182 1.91385 1.91497 1.90269 1.88159 1.86510 1.96791 1.90908 1.90410 1.91211 1.91143 1.85583 1.98195 1.90791 1.91860 1.89470 1.90012 1.85621 1.93600 1.94559 1.93763 1.88198 1.87841 1.88153 2.15177 1.93431 2.19711 1.86888 1.89560 1.88041 1.96248 1.96233 1.89138 2.16233 2.01804 2.10240 2.12023 2.12483 2.03812 3.12626 3.19970 3.12884 3.15222 0.00685 -3.13490 2.87883 -1.28103 0.76419 -3.13489 -1.00183 1.04161 1.02110 -3.12902 -1.08559 -1.00825 1.12481 -3.11494 3.14110 -1.00995 1.01338 -1.01338 1.11876 -3.14110 1.01471 -3.13634 -1.11302 1.09238 -1.02613 -3.05745 -1.04686 3.11782 1.08649 -3.06542 1.09925 -0.93207 -1.04096 -3.13844 1.04673 3.11180 1.01431 -1.08370 1.08262 -1.01486 -3.11287 -0.37307 2.76567 1.76027 -1.38417 -2.51305 0.62570 2.21745 -0.95502 0.13675 -3.03573 -2.00373 1.10698 3.09404 -0.04383 -0.01525 3.13006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.042038 0.010588 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.624298e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 11 11 11 12 12 13 13 10 11 10 4 5 14 15 6 16 17 7 18 19 8 20 21 22 23 24 9 10 12 25 26 13 27 28 29 1.4038 1.5024 1.2573 1.5437 1.5458 1.1103 1.1082 1.5571 1.1073 1.1084 1.5439 1.1095 1.1091 1.4703 1.1094 1.1082 1.1062 1.1055 1.1064 1.2358 1.4399 1.5021 1.1046 1.1069 1.3556 1.0984 1.0952 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 22 22 23 1 1 2 1 1 1 12 12 25 11 11 13 12 12 28 1 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 11 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 2 9 9 12 25 26 25 26 26 13 27 27 28 29 29 114.9935 112.744 109.4504 109.3251 109.2984 109.347 106.4811 113.5518 109.6567 109.7178 109.0169 107.8055 106.8619 112.7522 109.3812 109.0975 109.5547 109.5185 106.3316 113.5511 109.3096 109.9278 108.5577 108.8768 106.3589 110.9241 111.4742 111.0159 107.8306 107.6258 107.8045 123.2945 110.8224 125.8831 107.0834 108.589 107.7404 112.4342 112.4425 108.3808 123.8925 115.6271 120.4573 121.4838 121.7395 116.7765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 6 8 6 8 9 8 9 10 9 7 22 7 -1 -1 -2 179.1163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.3279 179.2681 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 11 11 10 10 10 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 20 20 21 21 1 1 25 25 26 26 11 11 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 10 10 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 2 9 12 25 26 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 22 23 24 22 23 24 22 23 24 1 2 1 2 1 2 13 27 13 27 13 27 28 29 28 0.369 -179.6407 164.615 -73.7456 43.4412 -179.6132 -57.3945 59.6847 58.5106 -179.2707 -62.1915 -57.7642 64.4545 -178.4663 179.9887 -57.8513 58.0772 -58.0494 64.1106 -179.9609 58.152 -179.6879 -63.7594 62.6223 -58.7498 -175.1399 -59.9502 178.6776 62.2876 -175.6045 63.0234 -53.3667 -59.6333 -179.8112 59.9817 178.3044 58.1265 -62.0806 62.0403 -58.1377 -178.3448 -21.9604 157.8617 100.2639 -79.9139 -144.5621 35.2601 126.8645 -54.8828 7.6762 -174.071 -114.9825 63.2702 177.3027 -2.4954 -0.8697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 164.11649999999997 AuxInfo=1/0/N:7,13,5,12,3,4,6,8,9,11,10,2,1/CRV:2.3,4.3,8.2,9.2,11.3,12.1/rA:29OO1CCCCCC2C2C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s1s2s9;s1;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314086 0.000000 5.049551 6.065930 0.000000 5.340100 5.748260 1.532608 0.000000 6.128988 7.246147 1.529077 2.526527 0.000000 4.782326 4.852999 2.551782 1.529701 3.901446 0.000000 6.383878 7.898516 2.520590 3.880459 1.520368 5.071788 0.000000 3.388335 3.432367 3.047163 2.490405 4.436179 1.469285 5.388939 0.000000 2.318085 2.317361 3.841052 3.544748 5.150195 2.670320 5.911700 1.201035 0.000000 1.359516 1.221995 5.008687 4.896741 6.204467 4.109487 6.766713 2.640205 1.439173 0.000000 1.431278 2.732451 6.411988 6.743015 7.393592 6.190871 7.514703 4.768666 3.633448 2.359024 0.000000 2.377070 4.198904 6.745925 7.377944 7.570799 7.010978 7.388142 5.694888 4.686233 3.632978 1.492724 0.000000 3.444927 5.130998 7.445417 8.155615 8.055989 7.972470 7.743652 6.685651 5.698847 4.648479 2.499593 1.337620 0.000000 5.402067 6.527499 1.096715 2.162316 2.161449 2.794042 2.762667 3.419827 4.251166 5.431218 6.768152 7.016463 7.809807 0.000000 4.053658 5.292340 1.096072 2.172331 2.149245 2.792667 2.726049 2.715071 3.197360 4.173719 5.377134 5.667049 6.350339 1.764284 0.000000 5.356588 5.580679 2.161273 1.097594 2.736059 2.159875 4.148452 2.738069 3.608421 4.839827 6.686931 7.392255 8.055304 3.066611 2.528501 0.000000 6.412889 6.742858 2.158874 1.096854 2.761051 2.149565 4.176456 3.419359 4.547393 5.935997 7.824021 8.444937 9.226411 2.495286 3.071581 1.763011 0.000000 7.090846 8.069375 2.162848 2.767971 1.096221 4.200469 2.147223 5.031306 5.897836 7.064133 8.397528 8.617340 9.138924 2.503303 3.059540 3.073755 2.549019 0.000000 6.128144 7.094850 2.163366 2.751017 1.096228 4.176898 2.145144 4.564302 5.177262 6.142034 7.327211 7.572573 7.944618 3.068903 2.507279 2.503016 3.088009 1.765045 0.000000 5.143103 5.396219 2.792895 2.161436 4.211614 1.096250 5.221572 2.108987 3.210267 4.596608 6.549548 7.268571 8.314304 2.586905 3.127748 3.066362 2.491089 4.408043 4.729132 0.000000 5.480142 5.102301 3.485022 2.151446 4.674827 1.096251 5.972997 2.103277 3.204386 4.590855 6.834806 7.797413 8.763915 3.766871 3.804307 2.490490 2.431334 4.828096 4.827422 1.760413 0.000000 5.654143 7.339750 2.783641 4.196552 2.168862 5.222425 1.094817 5.233975 5.539717 6.196460 6.675034 6.440877 6.714604 3.130857 2.535324 4.364343 4.732539 3.066091 2.500580 5.438552 6.185279 0.000000 7.314520 8.812299 3.471421 4.679993 2.159252 5.992609 1.094555 6.361548 6.884049 7.709495 8.385644 8.200678 8.424925 3.762918 3.732548 4.812516 4.846717 2.473429 2.472913 6.192858 6.821329 1.772042 0.000000 6.687494 8.288278 2.781186 4.207280 2.168405 5.240157 1.094655 5.646168 6.219730 7.113707 7.837618 7.644263 8.095948 2.572083 3.082410 4.717040 4.398211 2.504549 3.064284 5.158342 6.185236 1.774773 1.772090 0.000000 2.071433 2.683579 6.802043 7.019605 7.677857 6.549803 7.876071 5.113828 3.958032 2.625167 1.096467 2.150108 2.640782 7.304641 5.774377 6.791868 8.111741 8.693088 7.455023 7.060889 7.098533 7.023574 8.673850 8.329958 0.000000 2.070817 2.721011 7.082499 7.313872 8.188787 6.558794 8.360351 5.124718 3.971121 2.645204 1.096086 2.120695 3.197862 7.341252 6.099200 7.332427 8.366076 9.149196 8.188322 6.823400 7.128990 7.568478 9.281106 8.600846 1.784749 0.000000 2.735010 4.727859 6.690488 7.438900 7.568402 7.032490 7.277996 5.806060 4.902500 4.028289 2.213845 1.086726 2.089222 6.792726 5.651265 7.608568 8.461568 8.579480 7.723637 7.127702 7.887968 6.363657 8.134472 7.379804 3.108973 2.549143 0.000000 4.318937 6.157737 7.912852 8.775900 8.420730 8.678875 7.917015 7.465076 6.550075 5.595307 3.481974 2.105687 1.084490 8.205327 6.834141 8.730998 9.817637 9.500201 8.366285 8.949996 9.535912 6.856366 8.538446 8.204765 3.721768 4.099042 2.407956 0.000000 3.761087 5.090958 7.771621 8.365552 8.310880 8.228957 8.097054 6.913938 5.892828 4.777940 2.757200 2.117546 1.084297 8.265255 6.682696 8.124150 9.448914 9.400497 8.057937 8.696484 8.941689 7.070388 8.716992 8.573670 2.440021 3.508372 3.068100 1.859117 0.000000 0.8736248 0.3192931 0.2415443 -9.92279 -9.91372 -9.90781 -9.90323 -9.89875 -9.88427 -9.88392 -9.87384 -1.03779 -0.95755 -0.75294 -0.74044 -0.71410 -0.68924 -0.65573 -0.62450 -0.57521 -0.54784 -0.52023 -0.51538 -0.50006 -0.45514 -0.44629 -0.42590 -0.41524 -0.40747 -0.40231 -0.38734 -0.38184 -0.36292 -0.35580 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22.68660 22.84734 41.51049 41.53831 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81258 -18.76219 -10.04219 -9.95828 -9.92476 -9.92279 -9.91372 -9.90781 -9.90323 -9.89875 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0.04640 0.06198 0.17515 1.44269 -0.37117 -0.28927 0.61915 -0.18888 0.47445 0.06739 -0.35367 0.04678 -0.08961 -0.13068 -0.02854 0.09926 1.10141 0.57743 0.85524 -0.37774 0.55231 -0.75189 0.15803 -1.06994 -0.35218 -0.36849 0.50322 -0.08220 -0.27945 -0.33160 0.06765 -0.32689 -0.60491 -0.29113 0.87435 1.49966 1.68184 1.46635 0.47041 0.55287 -0.61385 -0.20344 -0.01252 -0.05353 -0.37977 0.37222 -0.11522 -0.16645 0.72578 -0.02006 0.38419 -0.11698 0.20673 -0.33701 -0.05884 -0.64033 0.20770 -0.62205 -0.38524 -0.03605 0.26718 0.79774 0.02029 0.26176 0.36615 0.03337 -0.04060 -1.98740 -0.99683 0.68301 1.25470 0.44057 0.51520 -0.87470 -2.63188 0.05704 0.14723 0.16063 -0.00491 -0.02949 0.00176 -0.03797 -0.04324 0.00639 0.00112 -0.00472 -0.00426 0.07191 0.00449 0.00464 0.00269 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13234 0.85927 0.95340 0.87348 1.08127 1.11699 1.25207 0.23269 0.26627 0.43922 1.13250 0.85917 0.97757 0.84332 1.23311 1.13743 1.02287 0.35065 0.30539 0.34321 1.17426 0.81424 0.72602 0.60030 0.91618 0.86156 0.89902 0.17510 0.03693 0.15285 1.17427 0.81423 0.72678 0.61032 0.89927 0.86332 0.90823 0.15693 0.04655 0.17458 1.17426 0.81427 0.72614 0.58917 0.90490 0.86677 0.90432 0.16934 0.04008 0.16913 1.17420 0.81422 0.72731 0.64622 0.84211 0.93121 0.93740 0.08031 0.15871 0.19597 1.17422 0.81434 0.72650 0.67103 0.92288 0.88346 0.91720 0.22684 0.14726 0.21629 1.17458 0.81375 0.76341 0.25848 0.96217 0.81068 0.76160 -0.05572 0.16971 0.14153 1.17435 0.81371 0.74284 0.34336 0.94936 0.83736 0.83719 0.12111 0.19740 0.20378 1.17444 0.81395 0.80085 0.19014 0.91453 0.82048 0.78794 0.10261 0.08111 0.15103 1.17430 0.81418 0.75052 0.62320 0.71962 0.93977 0.98106 0.04244 0.10012 0.19217 1.17444 0.81413 0.76430 0.42460 0.77861 0.88782 0.93238 0.20824 -0.01889 0.09528 1.17445 0.81426 0.76125 0.55858 0.76650 0.92846 0.92617 0.25221 0.18172 0.19581 0.51868 0.29048 0.51715 0.25691 0.51700 0.26836 0.51818 0.27438 0.51951 0.28491 0.51914 0.27842 0.51069 0.25042 0.51228 0.24076 0.51504 0.26900 0.51617 0.26620 0.51558 0.27364 0.51518 0.25241 0.51477 0.25303 0.51901 0.24390 0.51731 0.25566 0.51768 0.25357 1.6760 1.8771 0.8375 2.6521 -68.0211 -83.0372 -76.5881 -11.9267 -0.5477 -3.2544 7.8610 -7.1551 -0.7059 -11.9267 -0.5477 -3.2544 -21.1172 -6.8840 1.6567 3.5614 3.5866 5.6242 -14.1076 -5.7608 8.9002 4.8250 -4264.4049 -1592.6382 -175.6689 -93.7452 24.7857 -141.1490 -9.7120 5.9859 3.7403 -957.6717 -716.1112 -291.3686 -32.7808 -23.2994 -19.2785 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 0 164.11649999999997 AuxInfo=1/0/N:7,13,5,12,3,4,6,8,9,11,10,2,1/CRV:2.3,4.3,8.2,9.2,11.3,12.1/rA:29OO1CCCCCC2C2C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s1s2s9;s1;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342906 0.000000 5.151955 6.288283 0.000000 5.344206 5.990691 1.543700 0.000000 6.173137 7.575545 1.545812 2.572485 0.000000 4.861628 4.958970 2.593942 1.557108 3.971980 0.000000 6.534652 8.225363 2.572801 3.951479 1.543932 5.166720 0.000000 3.461528 3.539304 3.112950 2.532971 4.534156 1.470306 5.517882 0.000000 2.341102 2.403410 3.927518 3.611913 5.268335 2.705972 6.062040 1.235794 0.000000 1.403763 1.257335 5.136314 4.983873 6.374686 4.144675 6.985157 2.674514 1.439869 0.000000 1.502417 2.746413 6.603723 6.839956 7.543685 6.333934 7.768061 4.904036 3.719577 2.451532 0.000000 2.416467 4.189769 6.872636 7.401639 7.601669 7.136402 7.539539 5.803826 4.736482 3.692978 1.502058 0.000000 3.543149 5.256187 7.799484 8.343090 8.343503 8.216990 8.212685 6.913718 5.866781 4.824469 2.522813 1.355565 0.000000 5.619580 6.626826 1.110311 2.181120 2.181005 2.828728 2.801008 3.463269 4.315971 5.531582 7.051471 7.300802 8.322777 0.000000 4.140760 5.509107 1.108243 2.177961 2.180097 2.820090 2.801762 2.770487 3.268829 4.299636 5.558269 5.769930 6.704107 1.777407 0.000000 5.222567 5.939552 2.181569 1.107339 2.799461 2.185056 4.240631 2.788656 3.680059 4.935795 6.668189 7.246915 8.061778 3.097145 2.540157 0.000000 6.442690 6.966119 2.183165 1.108425 2.818898 2.169960 4.254143 3.454676 4.613853 6.019032 7.940301 8.504189 9.441859 2.529377 3.095591 1.779568 0.000000 7.148582 8.376879 2.181480 2.800128 1.109509 4.258963 2.182074 5.114920 6.007202 7.219732 8.557011 8.679632 9.439600 2.537424 3.095371 3.117168 2.590487 0.000000 6.051938 7.520428 2.177473 2.797275 1.109066 4.251129 2.181277 4.670849 5.301867 6.322167 7.371705 7.434472 8.045825 3.093774 2.530229 2.566733 3.146462 1.775689 0.000000 5.357343 5.376346 2.831433 2.190370 4.270830 1.109375 5.298517 2.104935 3.239868 4.623021 6.802276 7.556018 8.722277 2.612864 3.154351 3.099015 2.515574 4.461397 4.795385 0.000000 5.507647 5.233549 3.540740 2.197482 4.765397 1.108184 6.085382 2.108124 3.242093 4.613059 6.925898 7.868396 8.917972 3.813481 3.847410 2.537117 2.461101 4.900999 4.926471 1.775193 0.000000 5.802724 7.682528 2.836537 4.273199 2.197089 5.322084 1.106172 5.371863 5.696276 6.431238 6.928984 6.571335 7.196036 3.160402 2.612733 4.465832 4.816166 3.107715 2.545867 5.516479 6.305677 0.000000 7.428165 9.196132 3.536629 4.769864 2.203493 6.105129 1.105456 6.507512 7.050712 7.946840 8.607033 8.287035 8.832558 3.818185 3.817201 4.925406 4.945720 2.529388 2.528681 6.286856 6.954301 1.787321 0.000000 6.945054 8.527920 2.840772 4.276756 2.198430 5.329885 1.106409 5.765473 6.362460 7.320772 8.185317 7.959593 8.734106 2.615621 3.166655 4.806959 4.472647 2.548394 3.108015 5.228387 6.287413 1.785760 1.787216 0.000000 2.129625 2.896023 7.135418 7.204807 8.018531 6.716328 8.361397 5.290271 4.107908 2.821359 1.104550 2.177730 2.685356 7.699278 6.130171 6.880897 8.295556 9.012266 7.712389 7.313889 7.176888 7.548474 9.147079 8.879625 0.000000 2.120385 2.481971 7.134578 7.329655 8.210466 6.621247 8.438139 5.167673 3.955126 2.588625 1.106926 2.179664 3.235833 7.450733 6.121807 7.274655 8.404561 9.189361 8.144989 6.962120 7.179440 7.630938 9.340951 8.742882 1.793432 0.000000 2.693682 4.564902 6.548001 7.258631 7.278482 7.023880 7.055175 5.771327 4.805067 3.943615 2.211273 1.098371 2.133876 6.841617 5.446591 7.249006 8.335331 8.355114 7.252629 7.306455 7.861926 6.067624 7.830965 7.356039 3.128560 2.621936 0.000000 4.424540 6.264308 8.244568 8.944061 8.653352 8.934808 8.334615 7.696226 6.714108 5.762312 3.521280 2.141902 1.095207 8.732213 7.153520 8.691710 10.024088 9.761810 8.376369 9.395449 9.704151 7.267312 8.873206 8.835909 3.777790 4.160375 2.484379 0.000000 3.897889 5.340358 8.319498 8.705337 8.853094 8.559399 8.855370 7.233077 6.156082 5.048556 2.788421 2.146139 1.097109 8.933817 7.251563 8.307586 9.802281 9.929764 8.446017 9.163208 9.155381 7.876264 9.445356 9.457891 2.491671 3.526746 3.119475 1.867019 0.000000 0.8515083 0.3025550 0.2289137 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= 155 155 155 155 155 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5360 LenP2D= 17433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.63D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 154 154 154 154 154 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.020648706929 -578.029752382759 -0.009103675830 -578.214419573861 -0.184667191101 -577.589479673621 0.624939900239 -578.296281603905 -0.706801930284 -578.343766732507 -0.047485128602 -578.350107792652 -0.006341060145 -578.350707734901 -0.000599942249 -578.350767011452 -0.000059276551 -578.350709606336 0.000057405116 -578.350708938795 0.000000667542 -578.350709799102 -0.000000860307 -578.350709802956 -0.000000003854 -578.350709827059 -0.000000024103 -578.350709828932 -0.000000001873 -578.350709828981 -0.000000000049 -578.350709828985 -0.000000000005 -578.350709829 17 5.762425957871e+02 -2.780889026665e+03 9.097085618489e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431106. IVT= 99608 IEndB= 99608 NGot= 2818572288 MDV= 2731306475 LenX= 2731306475 LenY= 2731279790 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.59393028e-01 7.38495678e-01 3.29503104e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018993831 0.014010371 0.010238818 -0.043979792 -0.030003045 -0.020053915 0.004417213 -0.003127574 -0.007191931 -0.000227569 0.006617687 0.000545619 -0.001985608 0.000616124 0.003838796 -0.006824438 -0.005261076 -0.003716780 0.002532871 0.005560208 -0.001726478 0.064873104 -0.012416300 0.012434521 -0.056301881 0.018186642 -0.005326488 0.049912005 -0.001062407 0.010421946 -0.028316663 0.009867351 -0.001910013 0.006047511 -0.004208055 0.005163697 -0.004482129 0.008362926 -0.005439738 0.001176301 0.000773468 0.008054540 -0.007422642 0.000233866 0.000054665 -0.000946168 -0.000590956 -0.006071926 0.006836328 -0.002238502 0.000779890 0.007838093 -0.002895711 -0.000394718 -0.000943802 -0.002215646 -0.007679958 0.000140738 0.000346443 0.007548785 0.000523831 -0.007888456 -0.001215976 -0.006684184 0.002408578 -0.000134432 0.003142483 0.007054545 -0.002203359 0.000905522 0.001614313 0.007190276 -0.003760940 -0.001494677 -0.004921987 -0.004118063 -0.008513054 0.001479665 0.003348456 -0.001396768 0.008022224 -0.002974781 0.007305073 0.000655229 -0.001719626 0.000354633 -0.008440973 0.064873104 0.013940318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -578.363525156148 -578.363712009438 -0.000186853290 -578.363710207908 0.000001801529 -578.363712853971 -0.000002646063 -578.363863193152 -0.000150339181 -578.363862036949 0.000001156204 -578.363863375246 -0.000001338298 -578.363863386363 -0.000000011117 -578.363863405182 -0.000000018819 -578.363863406496 -0.000000001314 -578.363863406580 -0.000000000085 -578.363863406587 -0.000000000007 -578.363863406596 -0.000000000008 -578.363863407 13 5.753347862861e+02 -2.753474946364e+03 8.966218040017e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431106. IVT= 99608 IEndB= 99608 NGot= 2818572288 MDV= 2731306475 LenX= 2731306475 LenY= 2731279790 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806675 -18.763513 -10.043612 -9.959557 -9.936227 -9.934812 -9.921273 -9.917971 -9.906937 -9.906923 -9.892014 -9.891554 -9.880934 -1.006153 -0.929532 -0.750067 -0.730967 -0.710556 -0.685249 -0.646536 -0.623816 -0.576087 -0.549757 -0.519094 -0.512421 -0.483235 -0.445072 -0.439251 -0.416742 -0.413411 -0.405194 -0.398469 -0.382199 -0.379152 -0.364142 -0.353310 -0.351793 -0.328895 -0.326464 -0.306929 -0.304367 -0.291739 -0.286765 -0.279811 -0.261871 -0.257007 -0.249931 -0.240107 -0.225800 -0.080365 -0.044055 -0.006327 0.063056 0.069027 0.077517 0.092931 0.099802 0.101066 0.116369 0.119662 0.125578 0.134711 0.139861 0.144882 0.145479 0.152851 0.161081 0.165981 0.178150 0.181631 0.185410 0.190176 0.194588 0.207656 0.219077 0.223621 0.224686 0.238293 0.239480 0.252475 0.263995 0.268486 0.272889 0.281404 0.283661 0.285820 0.289197 0.301716 0.308168 0.316962 0.328803 0.335663 0.343618 0.345927 0.364186 0.382294 0.387177 0.407444 0.410958 0.419618 0.436230 0.442461 0.447214 0.466511 0.483622 0.504904 0.523300 0.533694 0.548594 0.563491 0.600286 0.624109 0.643930 0.697247 0.702274 0.738603 0.752339 0.819505 0.834130 0.852475 0.856314 0.875611 0.885434 0.896458 0.917710 0.939532 0.950600 0.981986 0.990070 1.007388 1.022098 1.041868 1.071983 1.080878 1.088289 1.110921 1.130828 1.135088 1.150114 1.163372 1.182062 1.218581 1.230833 1.263842 1.318414 1.336461 1.421778 1.653813 1.722417 22.307448 22.375138 22.503655 22.544315 22.557371 22.602637 22.631449 22.653553 22.668234 22.671749 22.813828 41.498579 41.537181 29.115780 29.117178 15.957169 15.958582 15.952804 15.957442 15.951287 15.956613 15.957080 15.958390 15.959096 15.958079 15.957716 2.483706 2.812402 1.455465 1.583264 1.530949 1.582737 1.636166 1.519288 1.688601 1.508491 1.221150 1.296963 1.756219 1.077331 1.190576 1.183964 1.310750 1.018154 2.026658 1.243903 1.377116 1.070586 1.125677 1.312280 1.530740 1.176097 1.866924 1.120923 1.267442 1.261870 1.038870 1.915313 1.870129 1.384160 1.287889 2.177428 2.021596 1.498380 1.630509 1.755970 1.796170 1.241935 1.099548 1.214528 1.338956 1.203276 1.092912 1.214189 1.030344 1.687804 1.131939 1.136171 1.151633 1.427575 1.826276 0.898294 1.361662 1.380938 1.101414 1.408752 1.429141 1.099525 1.361788 1.143241 1.335825 1.508659 1.173925 1.758237 1.258240 1.590392 1.369522 1.407103 1.399407 1.297305 1.568290 1.235639 1.387290 1.509528 1.639958 1.727440 1.414942 1.500945 1.609117 1.428092 2.598739 1.430426 2.077592 2.403685 1.883323 1.844395 1.980915 2.410753 2.597487 2.127542 1.974924 1.986679 2.469967 2.148631 1.937986 1.795141 2.232050 2.349960 2.331155 2.366079 2.695752 2.736629 2.958182 2.964831 3.173436 3.135082 2.847654 3.154634 2.976327 2.899440 3.197337 2.915550 2.944043 2.494376 2.754808 2.576579 2.590412 2.666729 2.613048 3.160285 2.573835 3.117486 2.641611 2.599973 2.676753 2.708224 2.861001 2.850700 2.825474 2.699263 5.067085 5.305344 57.387276 57.399312 57.414519 57.392556 57.396681 57.398203 57.389258 57.377572 57.370466 57.394629 57.443644 105.850821 105.841647 5.753347862861D+02 PT2227.400S 2017-08-31T16:35:08.000+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 O O 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 -0.206991 -0.205213 -0.356465 -0.374465 -0.358372 -0.507665 -0.700023 0.199813 -0.220464 0.162925 -0.337363 -0.060918 -0.559408 0.190844 0.225941 0.214634 0.207443 0.195578 0.202449 0.238895 0.246963 0.215959 0.217630 0.210785 0.232406 0.232207 0.237097 0.227031 0.228748 0.00000 -9.93481 -9.92127 -9.91797 -9.90694 -9.90692 -9.89201 -9.89155 -9.88093 -1.00615 -0.92953 -0.75007 -0.73097 -0.71056 -0.68525 -0.64654 -0.62382 -0.57609 -0.54976 -0.51909 -0.51242 -0.48324 -0.44507 -0.43925 -0.41674 -0.41341 -0.40519 -0.39847 -0.38220 -0.37915 -0.36414 -0.35331 -0.35179 -0.32889 -0.32646 -0.30693 -0.30437 -0.29174 -0.28676 -0.27981 -0.26187 -0.25701 -0.24993 -0.24011 -0.22580 -0.08036 -0.04406 -0.00633 0.06306 0.06903 0.07752 0.09293 0.09980 0.10107 0.11637 0.11966 0.12558 0.13471 0.13986 0.14488 0.14548 0.15285 0.16108 0.16598 0.17815 0.18163 0.18541 0.19018 0.19459 0.20766 0.21908 0.22362 0.22469 0.23829 0.23948 0.25247 0.26399 0.26849 0.27289 0.28140 0.28366 0.28582 0.28920 0.30172 0.30817 0.31696 0.32880 0.33566 0.34362 0.34593 0.36419 0.38229 0.38718 0.40744 0.41096 0.41962 0.43623 0.44246 0.44721 0.46651 0.48362 0.50490 0.52330 0.53369 0.54859 0.56349 0.60029 0.62411 0.64393 0.69725 0.70227 0.73860 0.75234 0.81950 0.83413 0.85247 0.85631 0.87561 0.88543 0.89646 0.91771 0.93953 0.95060 0.98199 0.99007 1.00739 1.02210 1.04187 1.07198 1.08088 1.08829 1.11092 1.13083 1.13509 1.15011 1.16337 1.18206 1.21858 1.23083 1.26384 1.31841 1.33646 1.42178 1.65381 1.72242 22.30745 22.37514 22.50366 22.54431 22.55737 22.60264 22.63145 22.65355 22.66823 22.67175 22.81383 41.49858 41.53718 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80667 -18.76351 -10.04361 -9.95956 -9.93623 -9.93481 -9.92127 -9.91797 -9.90694 -9.90692 -9.89201 -9.89155 -9.88093 -1.00615 -0.92953 -0.75007 -0.73097 -0.71056 -0.68525 -0.64654 -0.62382 -0.57609 -0.54976 -0.51909 -0.51242 -0.48324 -0.44507 -0.43925 -0.41674 -0.41341 -0.40519 -0.39847 -0.38220 -0.37915 -0.36414 -0.35331 -0.35179 -0.32889 -0.32646 -0.30693 -0.30437 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2S 15 H 1S 2S 16 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13248 0.85918 0.95795 0.90377 1.05550 1.08637 1.25258 0.26806 0.27197 0.46211 1.13256 0.85912 0.97964 0.86113 1.18643 1.15756 1.02077 0.33247 0.32310 0.37834 1.17430 0.81426 0.72475 0.61347 0.91352 0.85526 0.88715 0.17822 0.03913 0.14501 1.17432 0.81425 0.72569 0.62626 0.89641 0.85260 0.89828 0.16067 0.04737 0.16712 1.17431 0.81429 0.72455 0.60806 0.90073 0.85633 0.89290 0.16789 0.04710 0.16051 1.17424 0.81424 0.72605 0.66066 0.83587 0.92018 0.93366 0.08042 0.15352 0.19481 1.17426 0.81437 0.72479 0.68583 0.91802 0.87767 0.90431 0.23058 0.15702 0.20705 1.17462 0.81381 0.76735 0.29006 0.95608 0.80622 0.73790 -0.05705 0.17754 0.15060 1.17437 0.81381 0.74288 0.36592 0.93634 0.82848 0.83045 0.09076 0.20210 0.21231 1.17454 0.81396 0.79936 0.23276 0.90776 0.80802 0.75901 0.08363 0.06245 0.17146 1.17442 0.81416 0.75077 0.64924 0.68476 0.92574 0.98168 0.05290 0.08645 0.21135 1.17448 0.81418 0.76503 0.43651 0.81173 0.88115 0.88586 0.17211 -0.01850 0.12208 1.17447 0.81431 0.75928 0.57617 0.80078 0.92870 0.87313 0.22491 0.20846 0.19087 0.51312 0.30325 0.51201 0.26632 0.51264 0.27701 0.51332 0.28462 0.51398 0.29595 0.51380 0.28805 0.50441 0.25883 0.50597 0.24873 0.51047 0.27484 0.51134 0.27247 0.51087 0.28027 0.51188 0.25719 0.50706 0.25143 0.51309 0.25254 0.51242 0.26503 0.51211 0.26695 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 O O 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 -0.249963 -0.231117 -0.345085 -0.362967 -0.346674 -0.493644 -0.693904 0.182884 -0.197407 0.187053 -0.331475 -0.044629 -0.551090 0.183632 0.221671 0.210345 0.202063 0.190069 0.198154 0.236763 0.245293 0.214691 0.216186 0.208858 0.230931 0.241509 0.234368 0.222542 0.220942 0.00000 8.51216176e-01 6.97555995e-01 -7.27226227e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1636 1.7730 -0.1848 2.8034 -67.6046 -82.9633 -77.0873 -13.1856 2.7019 1.1874 8.2805 -7.0782 -1.2022 -13.1856 2.7019 1.1874 -22.8767 -1.3059 -9.9395 11.4952 7.3114 -14.9018 -13.5386 -9.6978 -6.4875 -3.1339 -4464.3315 -1638.9934 -175.7684 -137.2837 81.8539 -167.7869 53.5959 3.6874 42.5402 -1015.7070 -758.8906 -302.2087 -6.0649 2.9851 -14.0798 0 -578.3638634 3.136E-9 5.761E-6 6.1563249,-5.262493,-0.8938319,-9.8031734,2.0087618,0.8828031 C01 [X(C11H16O2)] 0.8512162 0.697556 -0.0727226 @ -0.000016117 -0.000004679 0.000012408 -0.000004603 -0.000008266 0.000000639 -0.000000154 0.000007494 0.000006138 0.000010657 -0.000005485 -0.000012137 0.000001417 -0.000000633 0.000004508 -0.000004985 -0.000007204 0.000005691 0.000000209 0.000000690 -0.000000740 0.000008746 0.000001042 -0.000002319 -0.000006246 0.000001470 0.000001020 0.000010246 0.000008262 -0.000006541 0.000009992 -0.000016169 -0.000009362 0.000014790 0.000014691 0.000012740 -0.000005601 0.000002154 -0.000008462 0.000002151 0.000000011 -0.000000230 -0.000001801 -0.000002158 -0.000003236 0.000001647 0.000003422 0.000001199 -0.000005232 0.000001123 0.000000211 -0.000001266 0.000000138 -0.000003515 -0.000002793 0.000001472 0.000000967 0.000000351 0.000003305 0.000000088 -0.000000277 -0.000002032 0.000004863 -0.000000052 0.000000835 -0.000001174 -0.000001569 0.000000790 -0.000000786 0.000000109 0.000001395 0.000000793 0.000001462 0.000004898 0.000001766 -0.000005158 0.000001256 0.000000634 0.000002641 0.000000101 -0.000007560 -0.000006987 -0.000002954 0.000001216 -0.000001579 -0.000004971 0.000001184 164.11649999999997 AuxInfo=1/0/N:7,13,5,12,3,4,6,8,9,11,10,2,1/CRV:2.3,4.3,8.2,9.2,11.3,12.1/rA:29OO1CCCCCC2C2C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s1s2s9;s1;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000155771 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:7,13,5,12,3,4,6,8,9,11,10,2,1/CRV:2.3,4.3,8.2,9.2,11.3,12.1/rA:29OO1CCCCCC2C2C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s1s2s9;s1;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15673.inp" -scrdir="/scratch/" chk=000155771-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000155771 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 16 16 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 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 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000095 0.000025 0.086887 0.032046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.292016e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 703.1545241203 162 376 162 49 49 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 29 29 29 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 0 164.11649999999997 AuxInfo=1/0/N:7,13,5,12,3,4,6,8,9,11,10,2,1/CRV:2.3,4.3,8.2,9.2,11.3,12.1/rA:29OO1CCCCCC2C2C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s1s2s9;s1;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342906 0.000000 5.151954 6.288282 0.000000 5.344206 5.990690 1.543700 0.000000 6.173137 7.575544 1.545812 2.572485 0.000000 4.861627 4.958970 2.593942 1.557108 3.971980 0.000000 6.534652 8.225362 2.572801 3.951479 1.543932 5.166719 0.000000 3.461528 3.539303 3.112949 2.532971 4.534157 1.470306 5.517882 0.000000 2.341102 2.403409 3.927517 3.611913 5.268335 2.705972 6.062040 1.235794 0.000000 1.403763 1.257334 5.136314 4.983873 6.374686 4.144675 6.985157 2.674515 1.439869 0.000000 1.502417 2.746412 6.603722 6.839955 7.543684 6.333934 7.768061 4.904036 3.719576 2.451531 0.000000 2.416467 4.189768 6.872636 7.401639 7.601669 7.136401 7.539539 5.803827 4.736482 3.692977 1.502058 0.000000 3.543149 5.256187 7.799483 8.343090 8.343503 8.216989 8.212685 6.913718 5.866780 4.824468 2.522813 1.355565 0.000000 5.619580 6.626825 1.110311 2.181119 2.181005 2.828727 2.801008 3.463269 4.315971 5.531582 7.051471 7.300802 8.322777 0.000000 4.140760 5.509106 1.108243 2.177961 2.180097 2.820089 2.801762 2.770487 3.268828 4.299635 5.558268 5.769929 6.704106 1.777407 0.000000 5.222566 5.939551 2.181569 1.107340 2.799461 2.185055 4.240631 2.788655 3.680058 4.935794 6.668188 7.246915 8.061778 3.097144 2.540158 0.000000 6.442689 6.966118 2.183165 1.108425 2.818898 2.169960 4.254143 3.454676 4.613853 6.019032 7.940301 8.504189 9.441859 2.529377 3.095591 1.779568 0.000000 7.148581 8.376879 2.181481 2.800128 1.109509 4.258963 2.182074 5.114920 6.007203 7.219733 8.557012 8.679632 9.439601 2.537424 3.095372 3.117168 2.590487 0.000000 6.051938 7.520427 2.177473 2.797276 1.109066 4.251129 2.181277 4.670850 5.301867 6.322167 7.371704 7.434472 8.045825 3.093774 2.530230 2.566733 3.146462 1.775689 0.000000 5.357343 5.376346 2.831434 2.190370 4.270831 1.109376 5.298518 2.104935 3.239868 4.623022 6.802276 7.556018 8.722277 2.612865 3.154352 3.099015 2.515574 4.461397 4.795385 0.000000 5.507646 5.233548 3.540740 2.197482 4.765397 1.108184 6.085381 2.108124 3.242093 4.613059 6.925897 7.868395 8.917972 3.813481 3.847409 2.537116 2.461101 4.900999 4.926471 1.775193 0.000000 5.802724 7.682528 2.836538 4.273199 2.197089 5.322084 1.106172 5.371864 5.696277 6.431238 6.928984 6.571336 7.196037 3.160403 2.612733 4.465832 4.816166 3.107715 2.545867 5.516479 6.305677 0.000000 7.428164 9.196132 3.536629 4.769864 2.203492 6.105129 1.105456 6.507513 7.050712 7.946840 8.607033 8.287035 8.832558 3.818185 3.817201 4.925406 4.945720 2.529388 2.528680 6.286856 6.954301 1.787320 0.000000 6.945054 8.527919 2.840772 4.276756 2.198430 5.329885 1.106409 5.765473 6.362460 7.320772 8.185317 7.959594 8.734107 2.615621 3.166655 4.806959 4.472647 2.548394 3.108015 5.228387 6.287413 1.785760 1.787216 0.000000 2.129626 2.896024 7.135418 7.204808 8.018531 6.716328 8.361398 5.290272 4.107908 2.821358 1.104550 2.177729 2.685355 7.699278 6.130171 6.880897 8.295556 9.012267 7.712389 7.313889 7.176888 7.548475 9.147080 8.879626 0.000000 2.120386 2.481971 7.134578 7.329656 8.210466 6.621247 8.438140 5.167674 3.955126 2.588626 1.106926 2.179663 3.235833 7.450733 6.121807 7.274655 8.404562 9.189362 8.144989 6.962121 7.179440 7.630939 9.340951 8.742882 1.793432 0.000000 2.693683 4.564902 6.548001 7.258631 7.278481 7.023880 7.055174 5.771328 4.805066 3.943615 2.211274 1.098372 2.133876 6.841616 5.446590 7.249006 8.335330 8.355114 7.252629 7.306455 7.861926 6.067624 7.830965 7.356039 3.128560 2.621936 0.000000 4.424540 6.264308 8.244568 8.944061 8.653352 8.934808 8.334616 7.696227 6.714108 5.762312 3.521281 2.141903 1.095208 8.732213 7.153520 8.691710 10.024088 9.761811 8.376369 9.395449 9.704151 7.267313 8.873207 8.835910 3.777790 4.160375 2.484379 0.000000 3.897889 5.340358 8.319498 8.705337 8.853093 8.559398 8.855370 7.233077 6.156081 5.048555 2.788421 2.146139 1.097108 8.933816 7.251562 8.307585 9.802280 9.929764 8.446016 9.163208 9.155381 7.876264 9.445356 9.457891 2.491671 3.526746 3.119475 1.867019 0.000000 C11H16O2 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 0 164.11649999999997 AuxInfo=1/0/N:7,13,5,12,3,4,6,8,9,11,10,2,1/CRV:2.3,4.3,8.2,9.2,11.3,12.1/rA:29OO1CCCCCC2C2C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s1s2s9;s1;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8515084 0.3025551 0.2289138 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= 6105 NPrTT= 30702 LenC2= 5360 LenP2D= 17433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.63D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 154 154 154 154 154 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.053459113600 -578.019285111386 0.034174002214 -578.195425390774 -0.176140279387 -577.709227952909 0.486197437865 -578.331022221846 -0.621794268937 -578.351880245706 -0.020858023860 -578.363041522820 -0.011161277114 -578.363798377606 -0.000756854786 -578.363840540077 -0.000042162472 -578.363842734641 -0.000002194564 -578.363848491922 -0.000005757281 -578.363848338477 0.000000153446 -578.363848568223 -0.000000229747 -578.363848574344 -0.000000006120 -578.363848588457 -0.000000014113 -578.363848589784 -0.000000001327 -578.363848589798 -0.000000000014 -578.363848589799 -0.000000000001 -578.363848590 18 5.753347885749e+02 -2.753474914805e+03 8.966217535200e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431378. IVT= 99880 IEndB= 99880 NGot= 2818572288 MDV= 2731306203 LenX= 2731306203 LenY= 2731279518 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340053. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.15D-15 1.11D-09 XBig12= 2.73D+02 1.07D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 2.27D+02 2.84D+00. 87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 1.04D+00 8.99D-02. 87 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 2.58D-04 1.57D-03. 44 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 2.50D-08 1.97D-05. 4 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 1.25D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 6.15D-15 1.11D-09 XBig12= 3.64D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 398 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.636 19.313 135.188 6.829 4.580 88.123 289.019 28.548 214.238 16.692 16.643 145.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT720.600S 2017-08-31T16:36:48.000+02:00 -18.80668 -18.76352 -10.04361 -9.95956 -9.93623 -9.93481 -9.92128 -9.91797 -9.90694 -9.90692 -9.89201 -9.89155 -9.88093 -1.00615 -0.92953 -0.75007 -0.73097 -0.71056 -0.68525 -0.64654 -0.62382 -0.57609 -0.54976 -0.51909 -0.51242 -0.48324 -0.44507 -0.43925 -0.41674 -0.41341 -0.40519 -0.39847 -0.38220 -0.37915 -0.36414 -0.35331 -0.35179 -0.32890 -0.32646 -0.30693 -0.30437 -0.29174 -0.28677 -0.27981 -0.26187 -0.25701 -0.24993 -0.24011 -0.22580 -0.08037 -0.04405 -0.00633 0.06305 0.06902 0.07752 0.09293 0.09981 0.10107 0.11637 0.11966 0.12558 0.13471 0.13986 0.14488 0.14548 0.15285 0.16108 0.16598 0.17815 0.18163 0.18541 0.19018 0.19459 0.20765 0.21908 0.22362 0.22469 0.23829 0.23948 0.25247 0.26399 0.26848 0.27288 0.28140 0.28366 0.28582 0.28920 0.30171 0.30817 0.31696 0.32879 0.33566 0.34361 0.34592 0.36418 0.38230 0.38717 0.40745 0.41096 0.41961 0.43623 0.44246 0.44722 0.46651 0.48362 0.50490 0.52329 0.53369 0.54859 0.56349 0.60029 0.62409 0.64393 0.69725 0.70228 0.73859 0.75234 0.81950 0.83412 0.85247 0.85631 0.87560 0.88543 0.89646 0.91771 0.93953 0.95060 0.98199 0.99007 1.00739 1.02210 1.04187 1.07198 1.08088 1.08829 1.11092 1.13080 1.13508 1.15011 1.16337 1.18206 1.21858 1.23082 1.26384 1.31842 1.33646 1.42178 1.65381 1.72242 22.30744 22.37514 22.50366 22.54432 22.55737 22.60264 22.63145 22.65356 22.66824 22.67175 22.81382 41.49858 41.53718 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 O O 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 -0.249960 -0.231118 -0.345032 -0.362942 -0.346626 -0.493609 -0.693885 0.182849 -0.197422 0.187082 -0.331456 -0.044668 -0.551068 0.183603 0.221649 0.210330 0.202050 0.190044 0.198128 0.236754 0.245289 0.214682 0.216186 0.208849 0.230923 0.241507 0.234379 0.222540 0.220942 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.249960 -0.231118 0.060220 0.049438 0.041546 -0.011566 -0.054168 0.182849 -0.197422 0.187082 0.140974 0.189711 -0.107586 0.00000 -8.69856568e-01 6.77365661e-01 3.13829973e-02 1.70635525e+02 1.93134756e+01 1.35188101e+02 6.82907942e+00 4.58028152e+00 8.81233302e+01 -15.8403 -4.4783 -3.0713 0.0003 0.0004 0.0004 8.7094 20.6325 36.3570 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.6162 20.3302 36.2924 48.4496 61.5796 77.4921 99.9364 116.9027 160.2994 174.9482 195.4791 229.9969 239.4406 305.0853 324.2386 376.4956 380.2641 387.7071 455.9149 549.7173 560.0354 638.0827 701.2082 728.2604 757.3124 793.3401 830.6441 864.2180 909.1447 912.7472 932.2664 958.2003 964.2510 979.2138 1007.9356 1020.5187 1054.2206 1081.3612 1105.4187 1107.7047 1149.7686 1198.4625 1212.6280 1213.1228 1218.3524 1266.6681 1281.1607 1284.0740 1290.1187 1313.7580 1334.5831 1338.6365 1358.6293 1389.7720 1433.8046 1446.1334 1463.9184 1464.6263 1468.0592 1477.3053 1478.6968 1488.1029 1595.3309 1665.7371 2267.1439 2959.4221 2966.9083 2970.8021 2973.7643 2982.0311 2998.2769 3002.2891 3020.1575 3026.3806 3050.8157 3067.2782 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1.4421 1.3392 1.3544 1.3876 1.3598 1.3404 1.3780 1.4138 18.3025 7.7746 35.9628 5.4691 5.4987 5.5085 5.3986 5.5627 5.6039 5.8231 5.9058 5.9406 6.0552 6.1253 6.1124 6.1197 5.9816 6.2882 6.7405 1.3813 0.1872 0.6814 0.3842 0.9011 2.4522 0.9155 0.7726 1.8428 0.3734 1.5178 0.5525 1.5502 8.9118 7.3842 1.1094 2.6562 0.6754 2.0326 3.1858 0.7529 11.0792 14.5285 13.7349 3.9416 1.8239 4.8774 9.5717 8.9978 16.2892 57.7113 69.5098 12.0402 27.9189 99.4948 126.1938 85.0116 23.8113 4.8431 5.8493 0.9843 1.5514 184.6806 3.7401 166.2373 0.3192 0.6854 1.4849 0.8264 21.5969 1.8235 14.0977 9.2745 11.5564 13.5620 13.9895 2.0460 9.3162 0.5914 12.3530 3.2456 17.8374 280.8131 5.1312 217.1115 2.5228 39.6384 22.1983 33.1500 62.7650 17.4883 3.8478 11.7747 14.4387 54.4761 13.0274 86.1861 58.6899 9.6915 9.0749 23.4989 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 -0.05 0.00 -0.01 0.28 0.03 0.02 0.00 -0.04 -0.05 -0.13 -0.01 -0.03 0.05 -0.01 0.00 -0.18 0.07 0.05 0.20 0.00 -0.01 -0.08 0.00 0.00 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