Gaussian 09 GINC-KIMIK2123 CBGUSER 000077225 EM64L-G09RevD.01 9-Jun-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 128.08440000000002 0 1 AuxInfo=1/0/N:6,9,10,5,7,8,3,4,1,2/E:(2,3)(5,6)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s1;s2;s7;s8;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3743.inp" -scrdir="/scratch/" chk=000077225.chk nprocshared=8 mem=31GB #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 000077225 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 7 4 8 4 5 11 12 13 6 14 15 16 17 18 9 19 20 10 21 22 23 24 25 26 27 28 1.4339 1.4215 1.4317 1.4213 1.5344 1.5301 1.0939 1.0987 1.0971 1.5208 1.096 1.0954 1.0945 1.0947 1.0947 1.5139 1.0952 1.0956 1.5138 1.0919 1.0954 1.0936 1.095 1.095 1.0937 1.095 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 4 5 5 11 1 1 1 2 2 3 3 3 3 6 6 14 5 5 5 16 16 17 1 1 1 9 9 19 2 2 2 10 10 21 7 7 7 23 23 24 8 8 8 26 26 27 1 2 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 5 11 12 11 12 12 2 3 13 3 13 13 6 14 15 14 15 15 16 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 112.3052 112.8869 112.4676 112.5212 107.6296 110.7367 107.5714 105.4944 110.7336 107.7733 109.1418 108.6698 110.1516 110.3398 111.4147 110.3314 110.6663 108.6613 108.5545 107.0828 110.2614 110.981 111.0237 108.0674 108.0657 108.335 109.0104 110.3205 109.6678 109.0982 109.7776 108.9536 109.0075 112.2064 109.8115 106.3932 110.0028 109.3568 110.9641 110.6099 110.6107 108.8245 108.8351 106.8819 111.0129 110.5852 110.638 108.7827 108.8288 106.8755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 8 8 8 4 4 4 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 14 14 14 15 15 15 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 7 7 7 4 4 4 8 8 8 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 3 13 9 19 20 1 3 13 10 21 22 1 2 13 1 2 13 1 2 13 6 14 15 6 14 15 6 14 15 16 17 18 16 17 18 16 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 61.2668 -179.997 -60.1534 179.998 -60.2258 59.7858 178.1955 60.0037 -60.9813 179.9975 -62.419 59.4236 -61.5911 58.4571 179.3263 172.5163 -67.4355 53.4337 56.717 176.7652 -62.3656 178.7563 57.9685 -60.3635 -54.3903 -175.1781 66.4899 60.4139 -60.3738 -178.7058 -179.8568 60.4321 -60.1202 -58.0955 -177.8066 61.641 58.0348 -61.6764 177.7713 -179.8925 -59.0111 59.2123 59.5775 -179.5411 -61.3177 -59.748 61.1334 179.3568 -179.7167 -58.8721 59.345 59.0838 179.9285 -61.8544 -59.2603 61.5843 179.8014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4459 LenP2D= 15084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.66D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00295 0.00369 0.00425 0.00494 0.00582 0.00742 0.01213 0.01417 0.03468 0.03638 0.04808 0.04887 0.05229 0.05501 0.05518 0.05561 0.05576 0.05642 0.05737 0.05744 0.05788 0.05808 0.05900 0.06810 0.08281 0.08694 0.10013 0.10903 0.11227 0.12165 0.12291 0.13599 0.13723 0.15803 0.15990 0.16000 0.16001 0.16005 0.16007 0.16018 0.16065 0.16272 0.19802 0.20624 0.21583 0.21940 0.21979 0.22049 0.22385 0.26168 0.29351 0.29545 0.30441 0.30947 0.31268 0.33810 0.33953 0.34065 0.34097 0.34176 0.34202 0.34210 0.34225 0.34233 0.34246 0.34252 0.34277 0.34298 0.34302 0.34401 0.34404 0.34562 0.34770 0.39194 0.41930 0.42356 0.43395 RFO step: Lambda=-4.95870309D-08. 1 2 3 0.00181396 0.00000306 0.00000000 0.00000236 0.00000005 0.00000005 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 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 2.71570 2.79413 2.79882 2.77885 2.90099 2.91883 2.09638 2.09400 2.11961 2.91619 2.08845 2.09078 2.08927 2.09255 2.09177 2.88658 2.09051 2.10420 2.88996 2.10129 2.10502 2.08917 2.08597 2.08558 2.08910 2.08583 2.08549 1.98797 1.98591 1.98486 1.88807 1.88568 1.91602 1.91976 1.86532 1.88293 1.88460 1.92550 1.95770 1.87392 1.93871 1.95576 1.89783 1.89912 1.92452 1.92516 1.85860 1.94160 1.94197 1.94022 1.87974 1.87960 1.87776 1.87040 1.90304 1.90368 1.95025 1.94214 1.89357 1.87487 1.92588 1.91643 1.92885 1.93663 1.88162 1.92615 1.93431 1.92461 1.89524 1.89325 1.88925 1.92932 1.92864 1.92632 1.89624 1.89486 1.88744 1.11655 -3.04717 -0.92549 3.11108 -1.05833 1.00667 -2.69645 1.51333 -0.62123 3.02342 -1.15599 0.91571 -1.03182 1.04060 3.13789 3.11799 -1.09278 1.00452 1.10460 -3.10617 -1.00888 -3.10832 1.04298 -0.97474 -0.99046 -3.12234 1.14313 1.05734 -1.07454 -3.09226 -3.13924 1.04796 -1.04460 -1.02266 -3.11865 1.07198 1.02527 -1.07072 3.11991 3.14059 -1.04245 1.04919 1.05691 -3.12613 -1.03449 -1.06279 1.03735 3.12899 3.13607 -1.04734 1.03952 1.03417 3.13395 -1.06238 -1.05220 1.04758 3.13444 -0.00006 0.00005 0.00008 0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00019 0.00030 0.00022 0.00030 0.00003 0.00000 -0.00005 0.00002 -0.00004 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00007 -0.00005 -0.00008 -0.00007 -0.00009 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00012 -0.00005 0.00014 0.00004 -0.00005 0.00002 -0.00010 -0.00020 0.00003 0.00008 0.00015 -0.00012 0.00005 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00004 0.00003 -0.00004 -0.00001 -0.00002 -0.00008 -0.00013 -0.00011 0.00007 0.00009 0.00015 0.00001 -0.00011 -0.00010 0.00001 0.00005 0.00012 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00002 0.00008 0.00004 -0.00003 -0.00004 -0.00006 0.00039 0.00048 0.00060 -0.00046 -0.00050 -0.00046 -0.00287 -0.00287 -0.00295 -0.00151 -0.00155 -0.00152 0.00016 0.00003 0.00002 0.00016 0.00003 0.00001 0.00019 0.00006 0.00004 0.00008 0.00006 0.00008 0.00019 0.00017 0.00019 0.00004 0.00003 0.00004 -0.00029 -0.00027 -0.00029 -0.00026 -0.00023 -0.00026 -0.00031 -0.00028 -0.00031 0.00003 0.00004 0.00001 0.00020 0.00021 0.00019 -0.00010 -0.00009 -0.00011 -0.00005 -0.00003 -0.00003 0.00007 0.00009 0.00009 -0.00013 -0.00011 -0.00011 -0.00006 0.00001 0.00010 -0.00005 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00006 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00000 0.00004 0.00006 0.00000 0.00001 -0.00011 0.00000 -0.00005 0.00014 0.00003 -0.00004 -0.00008 0.00000 -0.00002 0.00005 -0.00002 -0.00004 -0.00002 0.00005 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00013 0.00001 -0.00006 -0.00005 -0.00007 0.00004 -0.00004 -0.00004 0.00002 0.00000 -0.00002 0.00009 0.00006 0.00000 0.00000 -0.00002 0.00001 -0.00006 -0.00003 0.00006 0.00005 -0.00002 -0.00001 -0.00006 -0.00019 -0.00018 -0.00007 0.00046 0.00047 0.00049 -0.00001 -0.00013 -0.00004 0.00020 0.00014 0.00024 -0.00012 -0.00012 -0.00026 -0.00021 -0.00021 -0.00034 -0.00024 -0.00024 -0.00037 0.00009 0.00012 0.00004 0.00021 0.00023 0.00016 0.00015 0.00017 0.00009 -0.00009 -0.00007 -0.00009 -0.00006 -0.00004 -0.00007 -0.00004 -0.00002 -0.00004 0.00019 0.00020 0.00013 0.00012 0.00014 0.00007 0.00016 0.00018 0.00011 0.00029 0.00029 0.00029 0.00037 0.00036 0.00036 0.00027 0.00027 0.00027 -0.00026 0.00031 0.00032 0.00025 0.00004 0.00002 -0.00005 0.00000 -0.00007 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00005 -0.00003 -0.00010 -0.00007 -0.00010 -0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00012 -0.00001 0.00020 0.00005 -0.00004 -0.00009 -0.00011 -0.00025 0.00017 0.00011 0.00011 -0.00020 0.00005 0.00001 0.00007 -0.00001 -0.00005 -0.00004 0.00002 -0.00002 0.00003 0.00005 -0.00004 -0.00002 0.00000 0.00006 -0.00012 -0.00017 0.00001 0.00003 0.00018 -0.00003 -0.00014 -0.00008 0.00001 0.00003 0.00021 0.00009 0.00002 0.00003 -0.00003 -0.00001 -0.00010 -0.00001 0.00014 0.00008 -0.00005 -0.00005 -0.00012 0.00020 0.00029 0.00053 0.00000 -0.00003 0.00003 -0.00288 -0.00300 -0.00299 -0.00131 -0.00140 -0.00128 0.00004 -0.00009 -0.00024 -0.00005 -0.00018 -0.00033 -0.00005 -0.00018 -0.00033 0.00017 0.00018 0.00012 0.00040 0.00041 0.00035 0.00019 0.00020 0.00014 -0.00038 -0.00034 -0.00038 -0.00032 -0.00028 -0.00032 -0.00035 -0.00030 -0.00035 0.00021 0.00024 0.00015 0.00032 0.00035 0.00025 0.00006 0.00009 -0.00001 0.00025 0.00026 0.00026 0.00044 0.00045 0.00045 0.00014 0.00016 0.00016 2.71545 2.79443 2.79914 2.77911 2.90102 2.91885 2.09633 2.09400 2.11954 2.91621 2.08843 2.09076 2.08927 2.09255 2.09176 2.88653 2.09048 2.10410 2.88989 2.10119 2.10495 2.08916 2.08598 2.08556 2.08910 2.08584 2.08550 1.98793 1.98580 1.98485 1.88827 1.88572 1.91598 1.91967 1.86521 1.88268 1.88477 1.92561 1.95781 1.87372 1.93876 1.95578 1.89789 1.89911 1.92446 1.92512 1.85862 1.94158 1.94199 1.94028 1.87970 1.87958 1.87775 1.87046 1.90292 1.90351 1.95026 1.94217 1.89375 1.87484 1.92574 1.91634 1.92886 1.93666 1.88183 1.92624 1.93433 1.92464 1.89520 1.89324 1.88915 1.92931 1.92878 1.92640 1.89619 1.89482 1.88732 1.11675 -3.04687 -0.92496 3.11108 -1.05835 1.00670 -2.69933 1.51033 -0.62422 3.02211 -1.15739 0.91443 -1.03178 1.04051 3.13765 3.11794 -1.09296 1.00419 1.10454 -3.10635 -1.00921 -3.10815 1.04317 -0.97462 -0.99006 -3.12193 1.14347 1.05753 -1.07434 -3.09212 -3.13962 1.04762 -1.04498 -1.02298 -3.11893 1.07166 1.02493 -1.07102 3.11956 3.14081 -1.04221 1.04934 1.05723 -3.12579 -1.03424 -1.06274 1.03744 3.12899 3.13631 -1.04707 1.03978 1.03461 3.13441 -1.06193 -1.05206 1.04774 3.13459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.008779 0.001814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.969741e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 7 4 8 4 5 11 12 13 6 14 15 16 17 18 9 19 20 10 21 22 23 24 25 26 27 28 1.4371 1.4786 1.4811 1.4705 1.5351 1.5446 1.1094 1.1081 1.1216 1.5432 1.1052 1.1064 1.1056 1.1073 1.1069 1.5275 1.1063 1.1135 1.5293 1.112 1.1139 1.1055 1.1038 1.1036 1.1055 1.1038 1.1036 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 4 5 5 11 1 1 1 2 2 3 3 3 3 6 6 14 5 5 5 16 16 17 1 1 1 9 9 19 2 2 2 10 10 21 7 7 7 23 23 24 8 8 8 26 26 27 1 2 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 5 11 12 11 12 12 2 3 13 3 13 13 6 14 15 14 15 15 16 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 113.9022 113.7844 113.724 108.1786 108.0413 109.7798 109.9942 106.8748 107.8838 107.9796 110.3232 112.1681 107.3679 111.0802 112.057 108.7374 108.8114 110.2666 110.3035 106.4897 111.2456 111.2666 111.1666 107.7011 107.693 107.5875 107.166 109.0361 109.0726 111.7409 111.2766 108.4934 107.4222 110.3449 109.8032 110.515 110.9606 107.8089 110.3601 110.8277 110.272 108.5891 108.4753 108.2459 110.5419 110.503 110.3701 108.6467 108.5677 108.1422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 8 8 8 4 4 4 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 14 14 14 15 15 15 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 4 4 7 7 7 4 4 4 8 8 8 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 3 13 9 19 20 1 3 13 10 21 22 1 2 13 1 2 13 1 2 13 6 14 15 6 14 15 6 14 15 16 17 18 16 17 18 16 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 63.9736 -174.5897 -53.0267 178.2519 -60.6377 57.678 -154.4953 86.7074 -35.5938 173.2292 -66.2334 52.4661 -59.119 59.6219 179.7879 178.6476 -62.6115 57.5545 63.2888 -177.9703 -57.8043 -178.0939 59.7585 -55.8484 -56.7491 -178.8967 65.4964 60.5812 -61.5664 -177.1733 -179.8649 60.0435 -59.851 -58.5939 -178.6855 61.42 58.7439 -61.3477 178.7578 179.9427 -59.728 60.1144 60.5564 -179.1143 -59.2719 -60.8935 59.4357 179.2781 179.6834 -60.008 59.5601 59.2537 179.5623 -60.8697 -60.2865 60.022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:6,9,10,5,7,8,3,4,1,2/E:(2,3)(5,6)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s1;s2;s7;s8;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357775 0.000000 2.398657 2.410491 0.000000 1.433865 1.431660 1.534405 0.000000 2.926417 2.911265 1.530063 2.547532 0.000000 4.305145 4.319336 2.520530 3.894506 1.520789 0.000000 1.421455 2.825009 3.697264 2.371422 4.241029 5.679959 0.000000 3.637773 1.421325 2.837811 2.377516 3.442116 4.552378 4.148989 0.000000 2.390472 4.201542 4.781150 3.694825 5.064251 6.405669 1.513896 5.583555 0.000000 4.744481 2.390271 4.207590 3.697359 4.451382 5.515893 5.012484 1.513831 6.366765 0.000000 3.367336 2.761382 1.093937 2.199306 2.173265 2.734675 4.546171 2.609861 5.754276 3.997053 0.000000 2.589177 3.343556 1.098651 2.140689 2.136141 2.734797 3.928594 3.846317 4.815680 5.267422 1.745242 0.000000 2.071518 2.082166 2.174444 1.097077 3.495483 4.690265 2.624948 2.654766 4.011923 4.038511 2.508339 2.492182 0.000000 2.587881 3.260920 2.169677 2.785169 1.095963 2.140222 3.856487 4.135151 4.385636 5.078478 3.078931 2.473440 3.792887 0.000000 3.332613 2.596027 2.173483 2.808732 1.095403 2.138432 4.442677 2.977947 5.355721 3.678302 2.562994 3.057598 3.805888 1.762485 0.000000 4.946976 4.949646 3.471632 4.699682 2.159503 1.094462 6.262450 5.235228 6.845629 5.989456 3.749105 3.731252 5.596374 2.463766 2.461470 0.000000 4.928003 4.511410 2.782927 4.217506 2.168718 1.094691 6.275041 4.395932 7.171791 5.316445 2.546404 3.115410 4.882171 3.060564 2.495894 1.771818 0.000000 4.456632 4.928675 2.781093 4.203565 2.169246 1.094684 5.873814 5.256374 6.476387 6.374186 3.069308 2.541053 4.873921 2.498177 3.059433 1.771794 1.774997 0.000000 2.073974 2.488926 4.037171 2.639178 4.419524 5.930105 1.095239 3.793462 2.139260 4.357579 4.787927 4.522430 3.006068 4.119048 4.346919 6.428445 6.458477 6.308390 0.000000 2.066208 3.210732 4.024444 2.626061 4.885204 6.271112 1.095613 4.325056 2.148189 5.275203 4.724730 4.151220 2.399978 4.648343 5.144391 6.977196 6.760464 6.390657 1.783091 0.000000 3.997534 2.094171 2.510803 2.691250 2.966355 3.791160 4.802249 1.091913 6.169798 2.101664 2.003554 3.535091 3.079871 3.869934 2.519056 4.491256 3.457391 4.544752 4.581225 5.045932 0.000000 3.964075 2.067726 3.232185 2.634092 4.193084 5.244295 4.335381 1.095419 5.840024 2.150839 2.858194 4.066236 2.435979 4.884062 3.921877 6.047948 5.019657 5.809400 4.086261 4.230129 1.784689 0.000000 3.346959 4.858570 5.741970 4.519737 6.071812 7.453390 2.161596 6.198835 1.093590 6.840317 6.661839 5.820593 4.707771 5.424099 6.272135 7.882304 8.190018 7.557737 2.483366 2.494912 6.906466 6.379965 0.000000 2.649317 4.806559 4.889583 3.996584 5.264613 6.462115 2.158197 6.143177 1.094959 7.099776 5.881643 4.673861 4.202158 4.549113 5.756919 6.952796 7.265580 6.346407 3.056133 2.499240 6.625142 6.323858 1.779784 0.000000 2.650918 4.356379 4.891488 3.997741 4.833627 6.128095 2.158248 5.777480 1.095014 6.448223 5.922547 4.994588 4.563671 4.008271 5.058781 6.402142 6.980117 6.257122 2.490106 3.062663 6.273662 6.221181 1.779945 1.759081 0.000000 5.696107 3.347198 4.851314 4.525360 5.145158 6.012500 6.016403 2.162196 7.409902 1.093653 4.412782 5.891344 4.739790 5.900725 4.376607 6.497217 5.622929 6.885407 5.402137 6.187713 2.437863 2.495820 7.881039 8.106294 7.523024 0.000000 4.872852 2.647698 4.832780 3.995557 5.162267 6.370763 4.821847 2.157868 6.141950 1.095009 4.756562 5.840926 4.223801 5.635734 4.434715 6.843632 6.275308 7.182202 4.024590 5.012896 3.027641 2.505018 6.449090 6.964041 6.292616 1.779411 0.000000 4.862690 2.652249 4.352696 3.999137 4.209270 5.226037 5.209185 2.158659 6.419330 1.095179 4.272292 5.446666 4.586040 4.762092 3.260320 5.510780 5.104203 6.180640 4.499789 5.677267 2.451562 3.064871 6.935085 7.195934 6.313367 1.780061 1.759181 0.000000 1.2201805 0.8667085 0.5646038 -9.88218 -9.88005 -9.87348 -9.87300 -9.86860 -0.97781 -0.92612 -0.72116 -0.69177 -0.67568 -0.63264 -0.57281 -0.54794 -0.53855 -0.50387 -0.46471 -0.45110 -0.42868 -0.40770 -0.40081 -0.39217 -0.35803 -0.35498 -0.34731 -0.33418 -0.32986 -0.32395 -0.30998 -0.30622 -0.29630 -0.28556 -0.27714 -0.26353 -0.25967 -0.20824 -0.20263 0.07753 0.08813 0.09521 0.09723 0.10679 0.11246 0.12753 0.13831 0.14471 0.14781 0.15048 0.16350 0.16768 0.17533 0.18252 0.18660 0.18973 0.19128 0.19571 0.19978 0.20463 0.20839 0.21149 0.23445 0.23916 0.24477 0.24625 0.27586 0.27846 0.28056 0.28863 0.29513 0.30254 0.30664 0.31134 0.32125 0.33623 0.34832 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75791 -18.75606 -9.98505 -9.93701 -9.92551 -9.88218 -9.88005 -9.87348 -9.87300 -9.86860 -0.97781 -0.92612 -0.72116 -0.69177 -0.67568 -0.63264 -0.57281 -0.54794 -0.53855 -0.50387 -0.46471 -0.45110 -0.42868 -0.40770 -0.40081 -0.39217 -0.35803 -0.35498 -0.34731 -0.33418 -0.32986 -0.32395 -0.30998 -0.30622 -0.29630 -0.28556 -0.27714 -0.26353 -0.25967 -0.20824 -0.20263 0.07753 0.08813 0.09521 0.09723 0.10679 0.11246 0.12753 0.13831 0.14471 0.14781 0.15048 0.16350 0.16768 0.17533 0.18252 0.18660 0.18973 0.19128 0.19571 0.19978 0.20463 0.20839 0.21149 0.23445 0.23916 0.24477 0.24625 0.27586 0.27846 0.28056 0.28863 0.29513 0.30254 0.30664 0.31134 0.32125 0.33623 0.34832 0.37337 0.38691 0.38711 0.41550 0.42673 0.46307 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135 136 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.13231 0.85939 0.94148 0.90626 0.99250 1.14478 1.30820 0.16679 0.36956 0.43557 1.13227 0.85946 0.93700 0.90029 1.10520 1.16112 1.19103 0.26948 0.30967 0.38110 1.17424 0.81414 0.72645 0.62705 0.90105 0.89076 0.89585 0.13709 0.14127 0.15345 1.17450 0.81399 0.75822 0.51649 0.81361 0.82627 0.86151 0.00876 0.07330 0.12306 1.17423 0.81430 0.72489 0.59007 0.90985 0.89486 0.87691 0.14869 0.10345 0.12094 1.17422 0.81434 0.72615 0.67107 0.90022 0.90032 0.92207 0.17746 0.17761 0.23085 1.17431 0.81423 0.74737 0.56678 0.80425 0.86082 0.96112 0.02437 0.10762 0.15342 1.17431 0.81426 0.74755 0.56332 0.80067 0.90619 0.92057 0.06701 0.08323 0.14182 1.17419 0.81432 0.72778 0.66891 0.89237 0.91571 0.92620 0.16073 0.19388 0.22175 1.17419 0.81432 0.72750 0.67180 0.92601 0.90187 0.90639 0.21346 0.17702 0.18296 0.51954 0.27205 0.51462 0.26581 0.52621 0.28113 0.51556 0.24587 0.51871 0.26854 0.51596 0.26371 0.51645 0.28212 0.51581 0.27360 0.51925 0.25733 0.52367 0.30001 0.52498 0.27905 0.52279 0.28407 0.51318 0.28103 0.51335 0.26393 0.51256 0.25767 0.51307 0.28211 0.51313 0.26096 0.51224 0.25832 0.7442 -1.1803 1.3171 1.9187 -59.3268 -64.0478 -62.9194 -0.2370 0.4898 -1.3325 2.7712 -1.9498 -0.8214 -0.2370 0.4898 -1.3325 -17.3127 -7.3276 2.5057 -0.3481 -12.3373 0.1939 -2.8338 -0.3824 1.8845 -0.6615 -1550.9931 -1109.3819 -225.4599 -13.3163 4.1995 -24.7236 1.1553 -6.6958 -4.3435 -452.5587 -301.3832 -219.6553 -0.5975 0.2621 -1.4521 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 0 128.08440000000002 AuxInfo=1/0/N:6,9,10,5,7,8,3,4,1,2/E:(2,3)(5,6)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s1;s2;s7;s8;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359243 0.000000 2.404958 2.503204 0.000000 1.437087 1.481073 1.535136 0.000000 2.940190 3.048386 1.544579 2.578823 0.000000 4.369453 4.457639 2.560729 3.944071 1.543183 0.000000 1.478588 2.889120 3.766933 2.444040 4.353921 5.825596 0.000000 3.651100 1.470506 3.263803 2.472380 4.039637 5.213110 4.009972 0.000000 2.419236 4.252662 4.808244 3.741397 5.113089 6.497956 1.527512 5.484936 0.000000 4.713055 2.418224 4.591043 3.777911 5.037794 6.203431 4.824151 1.529301 6.198391 0.000000 3.356304 2.759727 1.109357 2.156369 2.185430 2.783082 4.582998 3.005421 5.770092 4.355321 0.000000 2.659906 3.437961 1.108096 2.153641 2.187245 2.816330 4.012526 4.174705 4.874518 5.583312 1.781073 0.000000 2.107840 2.107949 2.203036 1.121648 3.550816 4.760673 2.666001 2.533170 4.057738 3.957518 2.498459 2.497344 0.000000 2.596787 3.403324 2.168823 2.815195 1.105161 2.187305 3.966638 4.644000 4.423682 5.585093 3.089563 2.516607 3.839320 0.000000 3.263760 2.670857 2.170695 2.786511 1.106391 2.188699 4.492729 3.601771 5.343507 4.323047 2.542301 3.091768 3.817877 1.771896 0.000000 5.023338 5.112893 3.525785 4.769835 2.200054 1.105593 6.434357 5.945615 6.958043 6.756842 3.804150 3.828165 5.686698 2.537019 2.539143 0.000000 4.983171 4.624396 2.830858 4.256084 2.201636 1.107332 6.407761 5.075257 7.259261 6.039291 2.597686 3.191191 4.942455 3.113955 2.556896 1.786896 0.000000 4.568278 5.084243 2.827634 4.272795 2.200059 1.106917 6.044948 5.865162 6.603515 7.003919 3.138023 2.631005 4.956807 2.554459 3.114134 1.786468 1.786669 0.000000 2.115898 2.538387 4.130581 2.708678 4.591684 6.126953 1.106252 3.579491 2.192928 4.080622 4.817443 4.625393 3.011869 4.310611 4.458701 6.667447 6.627541 6.525499 0.000000 2.121808 3.291427 4.060550 2.689676 4.967012 6.372192 1.113495 4.093915 2.192616 5.028332 4.737633 4.163387 2.424606 4.717576 5.188780 7.107504 6.854296 6.499263 1.801419 0.000000 4.152181 2.129744 3.047944 2.794459 3.825075 4.727858 4.799732 1.111956 6.251597 2.183371 2.439492 3.960060 2.870252 4.645299 3.433322 5.507130 4.382331 5.390691 4.517773 4.873263 0.000000 3.811751 2.124412 3.671980 2.680210 4.737978 5.917669 3.928727 1.113928 5.454248 2.190523 3.423967 4.373756 2.261250 5.271719 4.489714 6.748857 5.794273 6.422002 3.599892 3.709311 1.798595 0.000000 3.393259 4.943355 5.793655 4.594223 6.157379 7.574026 2.174993 6.049238 1.105541 6.613214 6.697853 5.883109 4.766525 5.497988 6.308624 8.029381 8.306304 7.701030 2.544482 2.543508 6.921960 5.909283 0.000000 2.672692 4.848073 4.870073 4.020137 5.241164 6.481970 2.179636 6.069068 1.103847 6.965735 5.875260 4.684979 4.247243 4.496293 5.683453 6.981635 7.292724 6.400697 3.109365 2.540382 6.718800 5.977641 1.794085 0.000000 2.667427 4.372580 4.928238 4.031052 4.891072 6.245083 2.172444 5.733362 1.103639 6.316321 5.938683 5.097907 4.602691 4.073302 5.031426 6.539382 7.083013 6.430016 2.534047 3.106610 6.464419 5.906499 1.792636 1.788673 0.000000 5.676619 3.391588 5.351451 4.627109 5.900804 6.943081 5.762474 2.178848 7.180126 1.105506 4.930798 6.306719 4.627816 6.545557 5.207076 7.532141 6.633494 7.735410 5.043848 5.826459 2.525018 2.539420 7.546331 7.923107 7.366231 0.000000 4.689536 2.671859 5.107550 4.029401 5.543863 6.852721 4.474112 2.177050 5.758034 1.103775 5.066997 6.046717 4.181455 5.905179 4.852387 7.371916 6.830635 7.618716 3.572156 4.688543 3.102021 2.536252 6.013205 6.628856 5.892949 1.794646 0.000000 4.955117 2.666101 4.670559 4.094738 4.779072 5.850927 5.239072 2.175226 6.500562 1.103592 4.456969 5.744910 4.529278 5.342179 3.889521 6.250384 5.680791 6.765474 4.479793 5.638916 2.531867 3.106396 6.993009 7.286411 6.434336 1.793609 1.787406 0.000000 1.0231672 0.9094518 0.5317206 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= 134 134 134 134 134 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4442 LenP2D= 14917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.97D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -465.164419885969 -465.249505531272 -0.085085645303 -465.442751437765 -0.193245906493 -465.447357071602 -0.004605633837 -465.450514950079 -0.003157878477 -465.450575431638 -0.000060481559 -465.450578666795 -0.000003235157 -465.450411039697 0.000167627098 -465.450411145546 -0.000000105849 -465.450411211715 -0.000000066169 -465.450411249426 -0.000000037710 -465.450411250838 -0.000000001412 -465.450411250864 -0.000000000027 -465.450411250866 -0.000000000002 -465.450411251 14 4.637587752159e+02 -2.266922396036e+03 7.471989959525e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760192. IVT= 75998 IEndB= 75998 NGot= 4160749568 MDV= 4117274985 LenX= 4117274985 LenY= 4117256048 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.92772525e-01 -4.64365393e-01 5.18181807e-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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021724726 0.014086712 -0.001938731 -0.018795691 -0.008716777 -0.022571754 -0.014684817 0.015069840 0.001121384 0.013603576 0.027161059 0.005692923 0.002645690 0.000161986 -0.001412428 0.002563059 0.002966859 -0.001341379 -0.021109242 -0.013601681 -0.008238949 0.015308575 -0.016777809 -0.002193843 -0.000478514 0.007708714 -0.000265660 -0.006241509 -0.005671627 -0.005554694 0.004173155 -0.005148192 0.003017114 -0.003310958 0.003856980 0.004854398 -0.003128902 -0.009217934 0.012595479 -0.006618717 -0.001586326 -0.001274487 -0.000186908 -0.006838261 -0.004315448 0.003163065 0.004096451 -0.005613098 0.007385701 -0.001145365 0.003594627 -0.001215301 0.006183016 0.004385224 0.003408728 -0.007663077 -0.002425577 -0.002301499 -0.006980569 0.010183514 0.006088086 0.009722963 0.004437246 0.000613092 -0.002909086 0.012281438 -0.005133230 -0.004630060 -0.000678253 -0.003084622 0.004319123 0.004416762 0.001350004 0.000886149 -0.006215664 0.005905010 -0.002854328 0.002516250 -0.003731900 -0.005570334 -0.000127484 0.002089340 0.003091575 -0.004928912 0.027161059 0.008372977 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -465.463394477366 -465.463447572953 -0.000053095587 -465.463482333485 -0.000034760532 -465.463480794322 0.000001539162 -465.463482889082 -0.000002094760 -465.463482898227 -0.000000009145 -465.463482906352 -0.000000008126 -465.463482906536 -0.000000000184 -465.463482906550 -0.000000000014 -465.463482907 9 4.630563059456e+02 -2.239713329602e+03 7.341621845456e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760192. IVT= 75998 IEndB= 75998 NGot= 4160749568 MDV= 4117274985 LenX= 4117274985 LenY= 4117256048 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= 9316 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 O O O O O O O O O O O O O O O O O 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 -18.757085 -18.753236 -9.985809 -9.942508 -9.933908 -9.886806 -9.885742 -9.880436 -9.874836 -9.872009 -0.953791 -0.899734 -0.713576 -0.681384 -0.671545 -0.627736 -0.561749 -0.546387 -0.537206 -0.499858 -0.449168 -0.440533 -0.418006 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26 H 1S 2S 27 H 1S 2S 28 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.13238 0.85934 0.94426 0.91887 0.98221 1.13769 1.29703 0.18545 0.37400 0.44301 1.13241 0.85935 0.94374 0.92242 1.20318 1.07304 1.12980 0.37132 0.26838 0.37645 1.17429 0.81416 0.72755 0.62579 0.89556 0.87674 0.89340 0.15036 0.09223 0.15298 1.17459 0.81397 0.75880 0.54004 0.78282 0.84112 0.84074 0.01888 0.05991 0.11651 1.17428 0.81432 0.72416 0.60381 0.90650 0.88286 0.87047 0.14356 0.09983 0.12389 1.17427 0.81437 0.72466 0.68558 0.89351 0.89018 0.91463 0.18811 0.17829 0.23105 1.17443 0.81422 0.74722 0.59343 0.79136 0.83557 0.95029 0.02787 0.11301 0.15508 1.17443 0.81426 0.74723 0.58895 0.86930 0.82202 0.88557 0.12197 0.07030 0.12561 1.17423 0.81435 0.72701 0.67934 0.88178 0.91066 0.92332 0.15572 0.19288 0.22399 1.17423 0.81436 0.72745 0.67706 0.92622 0.89078 0.89706 0.22340 0.17033 0.17286 0.51258 0.30034 0.51050 0.28149 0.51670 0.31411 0.51209 0.26073 0.51202 0.27395 0.51132 0.27142 0.51130 0.28646 0.51114 0.28158 0.51323 0.26273 0.51558 0.30846 0.51631 0.29157 0.51511 0.30177 0.50850 0.28975 0.50928 0.26676 0.50863 0.26001 0.50837 0.28947 0.50899 0.26642 0.50868 0.26037 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 O O C C C C C C C C H H H H H H H H H H H H H H H H H H -0.274234 -0.280086 -0.403074 0.052620 -0.343686 -0.694637 -0.202490 -0.219644 -0.683272 -0.673743 0.187080 0.208005 0.169184 0.227183 0.214032 0.217260 0.202238 0.207282 0.224041 0.175958 0.192114 0.183117 0.201758 0.223950 0.231353 0.202154 0.224587 0.230952 0.00000 1.01501172e-01 -6.41418035e-01 6.46710936e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2580 -1.6303 1.6438 2.3295 -59.5594 -62.2250 -63.3753 0.0975 0.7484 -1.2510 2.1605 -0.5051 -1.6554 0.0975 0.7484 -1.2510 -23.8010 -15.8616 6.2156 -2.0674 -12.4406 1.3246 -5.1431 -1.2487 3.3982 -1.1481 -1444.8148 -1377.8175 -224.6558 -51.0137 -3.8059 -70.9941 3.3008 -12.9190 0.0015 -477.8971 -282.1403 -263.9594 0.8976 -2.3101 -15.2381 0 -465.4634829 7.273E-9 2.643E-5 1.6062512,-0.375511,-1.2307402,0.0724808,0.556384,-0.9301016 C01 [X(C8H18O2)] 0.1015012 -0.641418 0.6467109 @ 0.000093629 -0.000005979 0.000029683 -0.000008162 -0.000033869 -0.000066472 0.000026107 -0.000039856 0.000018438 -0.000093049 0.000093775 0.000048017 -0.000023465 -0.000011290 -0.000014529 0.000003902 0.000006797 0.000007588 -0.000045091 -0.000043556 0.000015168 0.000050538 -0.000037707 0.000064369 0.000004935 -0.000038013 0.000001356 -0.000004563 0.000024349 0.000027893 -0.000008923 0.000020060 -0.000005038 0.000009897 0.000010946 -0.000004785 0.000001090 0.000000442 -0.000026842 0.000008836 0.000006354 0.000002609 0.000001249 0.000005985 0.000006176 0.000000377 -0.000002215 -0.000002002 -0.000003287 0.000003257 -0.000004929 0.000003296 -0.000000136 -0.000007995 0.000002081 0.000008741 -0.000007140 0.000002171 0.000022553 -0.000014807 -0.000014402 -0.000002943 -0.000027692 0.000002724 0.000007451 -0.000023089 -0.000001785 0.000008400 0.000002707 -0.000001188 0.000006246 -0.000004652 -0.000004906 0.000004310 0.000006719 -0.000004682 0.000000031 -0.000000370 0.000003687 -0.000005064 -0.000013850 -0.000001016 -0.000009070 -0.000006529 128.08440000000002 AuxInfo=1/0/N:6,9,10,5,7,8,3,4,1,2/E:(2,3)(5,6)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s1;s2;s7;s8;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000077225 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:6,9,10,5,7,8,3,4,1,2/E:(2,3)(5,6)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s1;s2;s7;s8;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14824.inp" -scrdir="/scratch/" chk=000077225-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077225 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000172 0.000053 0.041060 0.013753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.116271e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 577.0313324538 136 312 136 41 41 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 28 28 28 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 0 128.08440000000002 AuxInfo=1/0/N:6,9,10,5,7,8,3,4,1,2/E:(2,3)(5,6)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s1;s2;s7;s8;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359243 0.000000 2.404958 2.503204 0.000000 1.437088 1.481072 1.535135 0.000000 2.940190 3.048386 1.544579 2.578823 0.000000 4.369454 4.457639 2.560730 3.944072 1.543183 0.000000 1.478588 2.889120 3.766933 2.444040 4.353921 5.825597 0.000000 3.651100 1.470506 3.263803 2.472380 4.039637 5.213111 4.009973 0.000000 2.419236 4.252661 4.808243 3.741397 5.113089 6.497956 1.527512 5.484936 0.000000 4.713056 2.418224 4.591043 3.777911 5.037795 6.203432 4.824152 1.529301 6.198392 0.000000 3.356304 2.759726 1.109357 2.156368 2.185431 2.783083 4.582998 3.005421 5.770091 4.355320 0.000000 2.659906 3.437961 1.108096 2.153641 2.187245 2.816331 4.012526 4.174705 4.874518 5.583313 1.781073 0.000000 2.107841 2.107949 2.203036 1.121648 3.550816 4.760674 2.666001 2.533170 4.057738 3.957518 2.498458 2.497344 0.000000 2.596787 3.403325 2.168823 2.815195 1.105161 2.187305 3.966638 4.644000 4.423682 5.585094 3.089563 2.516608 3.839321 0.000000 3.263760 2.670857 2.170695 2.786510 1.106392 2.188699 4.492729 3.601771 5.343506 4.323047 2.542300 3.091768 3.817877 1.771896 0.000000 5.023338 5.112893 3.525785 4.769835 2.200054 1.105593 6.434357 5.945616 6.958043 6.756842 3.804151 3.828166 5.686699 2.537019 2.539144 0.000000 4.983172 4.624396 2.830859 4.256084 2.201636 1.107332 6.407762 5.075257 7.259261 6.039292 2.597686 3.191192 4.942456 3.113955 2.556897 1.786897 0.000000 4.568278 5.084243 2.827634 4.272794 2.200058 1.106917 6.044948 5.865162 6.603515 7.003919 3.138023 2.631005 4.956807 2.554459 3.114135 1.786469 1.786669 0.000000 2.115898 2.538387 4.130582 2.708679 4.591685 6.126954 1.106252 3.579491 2.192928 4.080622 4.817442 4.625393 3.011869 4.310611 4.458700 6.667448 6.627542 6.525499 0.000000 2.121808 3.291426 4.060550 2.689676 4.967012 6.372192 1.113495 4.093915 2.192616 5.028332 4.737632 4.163387 2.424606 4.717576 5.188780 7.107504 6.854296 6.499263 1.801419 0.000000 4.152182 2.129744 3.047944 2.794459 3.825075 4.727858 4.799732 1.111957 6.251597 2.183371 2.439491 3.960059 2.870253 4.645299 3.433322 5.507130 4.382331 5.390690 4.517773 4.873263 0.000000 3.811752 2.124412 3.671981 2.680210 4.737979 5.917669 3.928728 1.113928 5.454248 2.190523 3.423966 4.373756 2.261251 5.271720 4.489714 6.748858 5.794273 6.422002 3.599893 3.709312 1.798595 0.000000 3.393259 4.943355 5.793654 4.594223 6.157378 7.574026 2.174993 6.049238 1.105541 6.613215 6.697852 5.883108 4.766525 5.497988 6.308623 8.029381 8.306303 7.701029 2.544482 2.543508 6.921960 5.909284 0.000000 2.672691 4.848073 4.870073 4.020136 5.241164 6.481970 2.179635 6.069068 1.103846 6.965735 5.875259 4.684979 4.247243 4.496293 5.683453 6.981636 7.292724 6.400697 3.109365 2.540381 6.718800 5.977641 1.794084 0.000000 2.667426 4.372580 4.928238 4.031052 4.891072 6.245084 2.172444 5.733362 1.103640 6.316321 5.938683 5.097908 4.602691 4.073302 5.031426 6.539383 7.083013 6.430016 2.534047 3.106611 6.464419 5.906500 1.792636 1.788674 0.000000 5.676620 3.391588 5.351452 4.627109 5.900805 6.943082 5.762474 2.178848 7.180126 1.105506 4.930798 6.306719 4.627817 6.545558 5.207076 7.532141 6.633495 7.735410 5.043847 5.826459 2.525018 2.539420 7.546331 7.923107 7.366231 0.000000 4.689537 2.671860 5.107551 4.029402 5.543863 6.852721 4.474112 2.177051 5.758034 1.103775 5.066996 6.046717 4.181456 5.905180 4.852387 7.371916 6.830636 7.618717 3.572156 4.688543 3.102021 2.536252 6.013205 6.628855 5.892949 1.794646 0.000000 4.955118 2.666102 4.670560 4.094738 4.779072 5.850927 5.239072 2.175227 6.500562 1.103592 4.456969 5.744911 4.529279 5.342180 3.889521 6.250384 5.680792 6.765474 4.479793 5.638917 2.531867 3.106397 6.993010 7.286411 6.434336 1.793609 1.787406 0.000000 C8H18O2 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 0 128.08440000000002 AuxInfo=1/0/N:6,9,10,5,7,8,3,4,1,2/E:(2,3)(5,6)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s1;s2;s7;s8;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0231670 0.9094518 0.5317206 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= 4656 NPrTT= 22842 LenC2= 4442 LenP2D= 14917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.97D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 134 134 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -465.190532805603 -465.264815289637 -0.074282484034 -465.451771236036 -0.186955946400 -465.459726598922 -0.007955362885 -465.463269981944 -0.003543383022 -465.463349478367 -0.000079496423 -465.463353445945 -0.000003967578 -465.463513960125 -0.000160514180 -465.463514035278 -0.000000075153 -465.463514108893 -0.000000073614 -465.463514141492 -0.000000032599 -465.463514143569 -0.000000002077 -465.463514143719 -0.000000000150 -465.463514143733 -0.000000000014 -465.463514143733 0.000000000000 -465.463514144 15 4.630561314844e+02 -2.239712951873e+03 7.341619737911e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 939524096 MDV= 896049553 LenX= 896049553 LenY= 896030616 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= 9316 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692322. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.48D-15 1.15D-09 XBig12= 8.08D+01 1.85D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.48D-15 1.15D-09 XBig12= 1.15D+01 5.09D-01. 84 vectors produced by pass 2 Test12= 4.48D-15 1.15D-09 XBig12= 2.51D-02 1.44D-02. 84 vectors produced by pass 3 Test12= 4.48D-15 1.15D-09 XBig12= 2.77D-06 1.31D-04. 30 vectors produced by pass 4 Test12= 4.48D-15 1.15D-09 XBig12= 7.68D-11 8.02D-07. 3 vectors produced by pass 5 Test12= 4.48D-15 1.15D-09 XBig12= 1.54D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 369 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.207 -1.857 103.774 -0.955 0.424 82.198 141.804 -4.061 149.195 -2.006 1.139 133.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT904.100S Fri Jun 9 21:38:04 2017 -18.75710 -18.75325 -9.98582 -9.94250 -9.93391 -9.88681 -9.88574 -9.88043 -9.87484 -9.87202 -0.95380 -0.89974 -0.71358 -0.68139 -0.67154 -0.62774 -0.56175 -0.54639 -0.53721 -0.49986 -0.44917 -0.44054 -0.41801 -0.39907 -0.39200 -0.38957 -0.35166 -0.34921 -0.34258 -0.33132 -0.32995 -0.31953 -0.31309 -0.30773 -0.29116 -0.28504 -0.27608 -0.25899 -0.25596 -0.21021 -0.20067 0.06273 0.08136 0.08810 0.09165 0.09910 0.10877 0.11852 0.12992 0.13747 0.14452 0.15278 0.15874 0.16021 0.17115 0.17785 0.18339 0.18526 0.18628 0.18950 0.19121 0.19672 0.20172 0.20520 0.22590 0.23416 0.23749 0.24507 0.26422 0.27766 0.27995 0.28577 0.28942 0.29789 0.30062 0.30374 0.31589 0.32759 0.34018 0.35894 0.37064 0.37502 0.39197 0.41093 0.44006 0.44952 0.46778 0.47801 0.48720 0.50898 0.55749 0.59788 0.71239 0.77170 0.82422 0.83190 0.86017 0.86726 0.89208 0.92055 0.93477 0.94050 0.94946 0.98152 1.00983 1.02666 1.04794 1.05984 1.07334 1.07907 1.08529 1.08959 1.09346 1.10296 1.11556 1.13281 1.17858 1.18519 1.22859 1.25698 1.27023 1.29291 1.31497 1.42090 1.69653 1.83779 22.45021 22.51045 22.53712 22.58115 22.62393 22.63447 22.65607 22.68399 41.53108 41.58379 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 O O C C C C C C C C H H H H H H H H H H H H H H H H H H -0.274197 -0.279973 -0.403103 0.052380 -0.343781 -0.694577 -0.202570 -0.219750 -0.683226 -0.673650 0.187102 0.208049 0.169228 0.227219 0.214079 0.217261 0.202236 0.207272 0.224143 0.175986 0.192089 0.183134 0.201728 0.223929 0.231345 0.202165 0.224542 0.230941 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.274197 -0.279973 -0.007952 0.221608 0.097518 -0.067808 0.197559 0.155473 -0.026224 -0.016002 0.00000 2.12881787e-01 6.19241292e-01 6.41029183e-01 1.04206679e+02 -1.85656447e+00 1.03774308e+02 -9.55323259e-01 4.23570109e-01 8.21976459e+01 -6.7126 -0.0005 0.0004 0.0005 8.6741 9.8957 36.5614 48.1230 49.9232 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.4494 47.8936 49.5659 69.2510 81.6245 92.7445 164.9844 204.4990 224.5211 229.0411 246.8196 246.9112 300.2611 326.0985 331.6876 455.4105 534.2313 650.3387 740.1668 796.5068 811.6907 814.6791 826.7742 881.8388 889.3975 928.9408 973.7445 1036.5786 1043.3368 1056.1183 1088.5236 1102.9300 1117.6969 1132.5960 1135.9209 1139.4837 1145.5687 1232.1447 1244.5740 1253.0778 1288.3797 1290.9966 1318.0965 1324.0634 1359.5629 1374.4764 1383.3722 1387.4973 1393.9274 1398.0499 1452.8493 1459.5327 1459.8253 1476.0617 1476.5948 1478.8446 1480.9857 1488.5934 1492.9658 1493.9834 2846.0889 2917.6029 2931.5486 2966.6756 2967.8910 2977.7147 2992.0324 2992.8345 3004.3926 3026.0631 3029.7889 3045.6499 3069.4478 3077.3572 3089.2412 3090.5380 3099.5716 3100.2110 2.1218 2.7529 1.7837 3.1102 1.6264 2.5556 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