Gaussian 09 GINC-KIMIK2032 CBGUSER 000194723 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 313.0487251999999 0 1 AuxInfo=1/0/N:19,20,18,14,13,16,12,17,15,11,3,8,9,10,6,7,4,5,2,1/E:(1,2)(12,13)/CRV:3.3,6.3,8.3,9.3,14.1,16.1,19.4,20.4/rA:39P4P4FOOOO1OOO1CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s1;s1;s2;s2;s2;s4;s11;s12;s11;s3s11;s13;s16;s15;s17;s17;s12;s12;s13;s13;s14;s14;s14;s16;s18;s18;s19;s19;s19;s20;s20;s20;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12019.inp" -scrdir="/scratch/" chk=000194723.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194723 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 31 31 19 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 2 3 4 6 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 19 20 20 20 4 5 6 7 5 8 9 10 15 11 37 38 39 12 14 15 13 21 22 16 23 24 25 26 27 18 17 28 19 20 29 30 31 32 33 34 35 36 1.616 1.6517 1.6313 1.4669 1.6505 1.6219 1.6483 1.4542 1.3359 1.465 0.9983 1.0095 0.9933 1.5338 1.5282 1.5286 1.5373 1.1127 1.1136 1.4981 1.1126 1.1178 1.0996 1.1026 1.0953 1.3289 1.342 1.0897 1.4998 1.4971 1.0832 1.0818 1.0985 1.0971 1.0984 1.0972 1.0998 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 4 4 5 5 6 5 5 5 8 8 9 1 1 1 2 2 4 4 4 12 12 14 11 11 11 13 13 21 12 12 12 16 16 23 11 11 11 25 25 26 3 3 11 13 13 17 16 16 19 15 15 29 17 17 17 31 31 32 17 17 17 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 4 5 6 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 6 7 6 7 7 8 9 10 9 10 10 11 2 37 38 39 12 14 15 14 15 15 13 21 22 21 22 22 16 23 24 23 24 24 25 26 27 26 27 27 11 18 18 17 28 28 19 20 20 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 101.8428 98.7925 121.138 102.3364 113.4341 116.4763 96.1212 98.203 119.8865 102.0728 119.3691 117.0043 122.1473 138.1218 116.603 116.0566 117.6805 114.5342 100.7719 105.9018 113.031 112.1276 109.6958 114.4208 111.9524 107.3222 109.6475 108.7594 104.1564 111.2332 110.2586 110.5941 111.1172 108.3864 105.0655 111.2056 110.6769 112.0973 106.5226 108.0698 108.0436 111.2353 118.9301 129.8212 125.0637 114.3233 120.5966 121.2519 124.0824 114.6633 123.9665 123.605 112.4122 111.209 112.8655 111.0134 107.0246 107.2678 107.1759 111.8273 112.3767 110.6392 107.4255 107.3473 106.9554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 5 6 7 4 6 7 4 5 7 8 9 10 5 9 10 5 8 10 1 1 1 4 4 4 14 14 14 15 15 15 4 4 4 12 12 12 15 15 15 4 4 12 12 14 14 11 11 11 21 21 21 22 22 22 12 12 23 23 24 24 3 3 11 11 13 13 28 28 16 16 16 20 20 20 16 16 16 19 19 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 4 4 4 5 5 5 6 6 6 5 5 5 8 8 8 9 9 9 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 11 11 11 2 2 2 37 37 37 1 1 1 38 38 38 39 39 39 12 14 15 13 21 22 13 21 22 13 21 22 25 26 27 25 26 27 25 26 27 3 18 3 18 3 18 16 23 24 16 23 24 16 23 24 17 28 17 28 17 28 29 30 29 30 19 20 19 20 31 32 33 31 32 33 34 35 36 34 35 36 -47.5927 -152.2671 79.3794 143.5854 -114.5423 11.77 -148.7992 106.936 -17.3775 -174.4657 -71.287 56.4446 24.545 -75.2243 153.9946 113.6154 -148.2787 -16.0649 -43.7016 -165.3437 80.3935 -51.7622 73.7692 -172.5321 62.901 -171.5675 -57.8688 -172.4746 -46.9432 66.7555 80.6434 -37.552 -158.2519 -42.0519 -160.2473 79.0528 -167.9896 73.8149 -46.885 37.6733 -143.6924 163.2597 -18.106 -70.2892 108.3451 -150.1711 -26.4321 89.3318 83.0981 -153.163 -37.399 -30.2001 93.5389 -150.6971 135.779 -45.6976 12.5301 -168.9466 -102.4307 76.0926 2.3237 -179.2562 -176.2218 2.1983 178.8952 -0.5038 0.4584 -178.9405 -126.1945 -5.8975 114.4548 53.2577 173.5548 -66.093 -135.0307 -14.1165 105.3603 45.5347 166.4489 -74.0743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 234 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 39 39 39 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= 13861 NPrTT= 68371 LenC2= 12074 LenP2D= 36705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.71D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00139 0.00227 0.00331 0.00377 0.00612 0.00650 0.00764 0.00782 0.01060 0.01404 0.01705 0.02161 0.02533 0.02855 0.02915 0.03035 0.03529 0.03991 0.04329 0.04786 0.04953 0.05265 0.05525 0.05720 0.05781 0.06959 0.06965 0.07079 0.07282 0.07385 0.08400 0.08859 0.09207 0.10483 0.11978 0.12668 0.12729 0.13418 0.13677 0.14546 0.14802 0.15307 0.15824 0.15892 0.15947 0.15995 0.15997 0.16001 0.16008 0.16014 0.16036 0.16087 0.16176 0.16195 0.16245 0.16479 0.17986 0.18439 0.19808 0.20222 0.21539 0.22140 0.22581 0.23064 0.24520 0.25031 0.25077 0.25422 0.26151 0.27893 0.29140 0.29545 0.30395 0.31432 0.31892 0.32108 0.32422 0.32446 0.32530 0.32766 0.33128 0.33383 0.33642 0.33752 0.33850 0.33869 0.33929 0.34005 0.34054 0.34195 0.34378 0.34860 0.35742 0.35945 0.36419 0.38009 0.41269 0.44333 0.45423 0.46103 0.46832 0.48017 0.48743 0.55701 0.58107 0.60017 0.69965 0.76646 0.84122 0.91246 RFO step: Lambda=-8.01904079D-08. 1 2 3 0.00164110 0.00000236 0.00000000 0.00000209 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.21173 3.25130 3.20461 3.03639 3.40809 3.19205 3.22766 2.96890 2.66129 2.88336 1.87469 1.89561 1.92891 2.92592 2.91443 2.88806 2.93635 2.09353 2.09162 2.86644 2.08639 2.09088 2.08012 2.08020 2.08674 2.55874 2.57849 2.07996 2.87385 2.87102 2.07123 2.06300 2.09419 2.08518 2.09450 2.09395 2.08329 2.09398 1.83571 1.67855 2.10595 1.88181 1.91933 2.01768 1.71502 1.76599 2.00400 1.81516 2.02002 2.09010 2.16577 2.18982 1.99952 1.99068 1.96494 1.93865 1.76079 1.90201 1.98271 1.96130 1.90726 2.00384 1.91566 1.88536 1.90187 1.89392 1.85749 1.93550 1.91829 1.90293 1.93958 1.89681 1.86907 1.91725 1.92419 1.91739 1.89474 1.90586 1.90410 1.95335 2.06065 2.26652 2.22965 1.99515 2.05837 2.10743 2.17644 1.99931 2.09472 2.11318 2.06839 1.93628 1.95275 1.93812 1.88643 1.85968 1.88706 1.92814 1.97860 1.92980 1.88276 1.85786 1.88185 -1.03654 -2.96306 1.14347 2.31228 -2.19441 0.01961 -2.90494 1.49078 -0.66458 -2.37878 -0.52635 1.75046 0.63014 -1.18117 2.77247 0.77829 2.55073 -1.44341 -0.92032 -3.02752 1.24960 -0.99859 1.15049 -3.11424 0.97202 3.12110 -1.14363 -3.13452 -0.98543 1.03302 1.01191 -1.07544 3.10873 -1.06371 3.13213 1.03311 3.01404 0.92670 -1.17232 0.91661 -2.30625 3.07312 -0.14974 -0.99245 2.06787 2.92548 -1.20614 0.83764 0.76904 2.92060 -1.31881 -1.24674 0.90482 2.94860 1.85944 -1.27644 -0.27982 2.86748 -2.33225 0.81506 0.08466 3.09850 -2.97148 0.04236 3.13957 0.00400 -0.00792 3.13970 -2.11292 -0.00473 2.10555 1.02322 3.13142 -1.04149 -2.15476 -0.03922 2.07634 0.99253 3.10806 -1.05956 0.00006 0.00007 0.00000 -0.00009 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00005 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00022 0.00037 0.00002 -0.00010 0.00015 -0.00004 -0.00007 -0.00007 0.00005 -0.00007 0.00000 -0.00008 -0.00003 0.00001 -0.00004 0.00000 -0.00012 0.00003 -0.00004 0.00007 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00038 0.00001 0.00013 0.00022 0.00003 -0.00001 0.00002 0.00009 -0.00036 -0.00026 0.00008 0.00037 -0.00008 -0.00039 -0.00003 -0.00010 0.00007 0.00012 -0.00007 0.00008 -0.00010 -0.00006 0.00003 -0.00001 -0.00001 0.00004 -0.00001 0.00007 -0.00009 -0.00007 0.00007 0.00006 -0.00003 -0.00006 0.00003 -0.00006 -0.00001 0.00006 0.00004 0.00001 -0.00004 -0.00015 -0.00001 0.00017 0.00012 -0.00006 -0.00006 -0.00003 0.00001 0.00002 -0.00015 0.00007 0.00007 -0.00001 0.00003 0.00005 -0.00006 -0.00001 0.00000 0.00005 -0.00002 -0.00009 0.00006 -0.00002 0.00002 -0.00067 -0.00082 -0.00088 0.00118 0.00111 0.00127 -0.00323 -0.00287 -0.00307 -0.00085 -0.00109 -0.00078 0.00067 0.00063 0.00029 0.00017 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0.00071 0.00070 0.00071 0.00060 0.00060 0.00060 0.00154 0.00145 0.00152 0.00165 0.00156 0.00163 0.00023 0.00046 0.00002 -0.00017 0.00017 0.00001 -0.00008 -0.00007 0.00008 -0.00009 0.00001 -0.00011 0.00000 0.00000 0.00003 0.00004 -0.00005 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00041 -0.00014 0.00020 0.00028 0.00006 -0.00002 -0.00001 0.00014 -0.00029 -0.00028 0.00011 0.00028 -0.00021 -0.00043 0.00005 -0.00008 -0.00023 0.00009 0.00000 -0.00004 -0.00008 -0.00008 0.00012 0.00001 -0.00004 -0.00006 0.00003 0.00011 -0.00006 0.00003 -0.00001 0.00008 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00006 0.00002 -0.00001 -0.00005 -0.00008 -0.00007 0.00017 0.00011 -0.00010 -0.00001 -0.00002 0.00003 -0.00001 -0.00012 0.00007 0.00006 -0.00002 0.00002 0.00005 -0.00005 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00004 -0.00114 -0.00130 -0.00128 0.00106 0.00084 0.00106 -0.00413 -0.00370 -0.00400 -0.00078 -0.00104 -0.00077 0.00054 0.00046 0.00023 0.00063 0.00059 0.00071 0.00031 0.00037 0.00024 -0.00037 -0.00034 -0.00047 -0.00036 -0.00034 -0.00046 -0.00033 -0.00030 -0.00042 0.00059 0.00058 0.00061 0.00052 0.00051 0.00054 0.00059 0.00058 0.00061 0.00044 0.00078 0.00047 0.00081 0.00040 0.00074 -0.00064 -0.00069 -0.00066 -0.00063 -0.00067 -0.00065 -0.00064 -0.00068 -0.00066 0.00071 0.00056 0.00074 0.00059 0.00080 0.00065 0.00006 0.00012 -0.00030 -0.00023 -0.00026 -0.00029 -0.00010 -0.00014 0.00223 0.00216 0.00221 0.00226 0.00219 0.00224 0.00426 0.00426 0.00429 0.00423 0.00423 0.00426 3.21196 3.25176 3.20463 3.03622 3.40826 3.19206 3.22757 2.96884 2.66137 2.88327 1.87470 1.89550 1.92890 2.92592 2.91446 2.88810 2.93630 2.09354 2.09161 2.86646 2.08639 2.09090 2.08012 2.08019 2.08674 2.55872 2.57849 2.07997 2.87386 2.87099 2.07124 2.06299 2.09421 2.08518 2.09449 2.09398 2.08328 2.09397 1.83530 1.67841 2.10615 1.88209 1.91939 2.01767 1.71501 1.76612 2.00370 1.81488 2.02013 2.09039 2.16556 2.18939 1.99956 1.99060 1.96471 1.93874 1.76079 1.90197 1.98262 1.96122 1.90738 2.00386 1.91562 1.88529 1.90190 1.89403 1.85743 1.93553 1.91828 1.90300 1.93953 1.89677 1.86906 1.91725 1.92419 1.91745 1.89476 1.90585 1.90405 1.95326 2.06058 2.26670 2.22976 1.99505 2.05836 2.10741 2.17646 1.99930 2.09460 2.11325 2.06845 1.93627 1.95277 1.93817 1.88638 1.85967 1.88707 1.92815 1.97857 1.92979 1.88277 1.85784 1.88189 -1.03767 -2.96436 1.14220 2.31334 -2.19357 0.02067 -2.90908 1.48708 -0.66858 -2.37956 -0.52740 1.74970 0.63068 -1.18071 2.77270 0.77892 2.55133 -1.44270 -0.92001 -3.02715 1.24985 -0.99896 1.15015 -3.11471 0.97165 3.12076 -1.14409 -3.13484 -0.98574 1.03259 1.01250 -1.07486 3.10934 -1.06318 3.13265 1.03365 3.01463 0.92728 -1.17172 0.91705 -2.30548 3.07360 -0.14893 -0.99205 2.06861 2.92484 -1.20683 0.83697 0.76840 2.91992 -1.31946 -1.24738 0.90414 2.94794 1.86015 -1.27588 -0.27908 2.86807 -2.33145 0.81571 0.08472 3.09862 -2.97178 0.04213 3.13931 0.00371 -0.00802 3.13957 -2.11070 -0.00257 2.10776 1.02548 3.13361 -1.03925 -2.15050 -0.03496 2.08063 0.99676 3.11229 -1.05530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000014 0.006624 0.001641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.718276e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 2 3 4 6 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 19 20 20 20 4 5 6 7 5 8 9 10 15 11 37 38 39 12 14 15 13 21 22 16 23 24 25 26 27 18 17 28 19 20 29 30 31 32 33 34 35 36 1.6996 1.7205 1.6958 1.6068 1.8035 1.6892 1.708 1.5711 1.4083 1.5258 0.992 1.0031 1.0207 1.5483 1.5423 1.5283 1.5539 1.1078 1.1068 1.5169 1.1041 1.1064 1.1008 1.1008 1.1043 1.354 1.3645 1.1007 1.5208 1.5193 1.096 1.0917 1.1082 1.1034 1.1084 1.1081 1.1024 1.1081 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 4 4 5 5 6 5 5 5 8 8 9 1 1 1 2 2 4 4 4 12 12 14 11 11 11 13 13 21 12 12 12 16 16 23 11 11 11 25 25 26 3 3 11 13 13 17 16 16 19 15 15 29 17 17 17 31 31 32 17 17 17 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 4 5 6 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 6 7 6 7 7 8 9 10 9 10 10 11 2 37 38 39 12 14 15 14 15 15 13 21 22 21 22 22 16 23 24 23 24 24 25 26 27 26 27 27 11 18 18 17 28 28 19 20 20 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 105.1787 96.1737 120.6622 107.8195 109.9694 115.6047 98.2634 101.1835 114.8206 104.001 115.7386 119.7541 124.0892 125.4677 114.564 114.0577 112.5827 111.0762 100.886 108.9773 113.6008 112.3742 109.2777 114.8118 109.759 108.0229 108.9691 108.5137 106.4264 110.8961 109.9099 109.0296 111.1295 108.6793 107.09 109.8506 110.2482 109.8584 108.5608 109.1977 109.0971 111.9185 118.0665 129.8623 127.7494 114.3138 117.9361 120.7467 124.7007 114.5518 120.0187 121.0765 118.51 110.9408 111.8844 111.0462 108.0848 106.5516 108.1206 110.4743 113.3654 110.5692 107.8741 106.4474 107.8219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 5 6 7 4 6 7 4 5 7 8 9 10 5 9 10 5 8 10 1 1 1 4 4 4 14 14 14 15 15 15 4 4 4 12 12 12 15 15 15 4 4 12 12 14 14 11 11 11 21 21 21 22 22 22 12 12 23 23 24 24 3 3 11 11 13 13 28 28 16 16 16 20 20 20 16 16 16 19 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 4 4 4 5 5 5 6 6 6 5 5 5 8 8 8 9 9 9 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 11 11 11 2 2 2 37 37 37 1 1 1 38 38 38 39 39 39 12 14 15 13 21 22 13 21 22 13 21 22 25 26 27 25 26 27 25 26 27 3 18 3 18 3 18 16 23 24 16 23 24 16 23 24 17 28 17 28 17 28 29 30 29 30 19 20 19 20 31 32 33 31 32 33 34 35 36 34 35 -59.3891 -169.7711 65.5161 132.4839 -125.7304 1.1236 -166.441 85.4154 -38.0776 -136.2939 -30.1577 100.2942 36.1044 -67.676 158.8506 44.5925 146.1463 -82.7012 -52.7305 -173.4639 71.597 -57.2152 65.9182 -178.433 55.6926 178.826 -65.5253 -179.5946 -56.4612 59.1875 57.9781 -61.6181 178.1169 -60.9459 179.4579 59.1929 172.692 53.0958 -67.1692 52.518 -132.1385 176.077 -8.5795 -56.8631 118.4804 167.6178 -69.1069 47.9932 44.0625 167.3379 -75.5621 -71.4331 51.8423 168.9423 106.5379 -73.1349 -16.0325 164.2947 -133.628 46.6992 4.8506 177.5308 -170.2532 2.427 179.884 0.2293 -0.4535 179.8918 -121.0616 -0.2709 120.639 58.6263 179.417 -59.673 -123.4586 -2.2473 118.9657 56.8676 178.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0487251999999 AuxInfo=1/0/N:19,20,18,14,13,16,12,17,15,11,3,8,9,10,6,7,4,5,2,1/E:(1,2)(12,13)/CRV:3.3,6.3,8.3,9.3,14.1,16.1,19.4,20.4/rA:39P4P4FOOOO1OOO1CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s1;s1;s2;s2;s2;s4;s11;s12;s11;s3s11;s13;s16;s15;s17;s17;s12;s12;s13;s13;s14;s14;s14;s16;s18;s18;s19;s19;s19;s20;s20;s20;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.084091 0.000000 3.475621 4.336494 0.000000 1.615992 4.103452 2.566106 0.000000 1.651696 1.650467 3.079810 2.536748 0.000000 1.631344 3.954685 3.813148 2.465490 2.557488 0.000000 1.466896 3.481513 4.836600 2.686034 2.609024 2.635680 0.000000 4.083867 1.621887 3.931980 4.664805 2.434222 4.760683 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1.787401 0.000000 4.942951 6.666203 3.322317 3.361354 5.458820 5.834638 5.699695 6.425965 6.414999 8.133149 2.180584 2.831962 3.430098 1.104253 2.804068 4.747022 5.361382 3.600592 6.832418 5.065115 3.842144 2.659025 2.999778 3.897174 1.797336 1.796251 0.000000 4.313184 5.466383 6.531817 4.480981 5.274423 5.649123 3.193666 6.206749 4.016856 6.626402 4.286722 2.939453 2.210688 5.197833 5.322279 1.100666 2.116708 5.564029 2.678611 3.531304 2.640243 3.445442 3.108545 2.462820 4.947660 6.163027 5.502910 0.000000 5.061985 4.428070 2.583348 4.533670 4.107408 6.288746 5.900817 3.192591 4.822019 5.777332 3.574450 4.109808 5.655127 4.412278 2.125940 6.459727 7.281046 1.096046 8.305689 7.605039 4.017127 3.904019 6.050378 6.088799 5.443681 4.511045 4.328242 6.624972 0.000000 4.554611 4.175734 3.375989 4.090093 4.024189 6.082075 4.941056 3.359337 3.869110 5.712691 2.907196 2.715549 4.228056 3.985499 2.133356 4.774537 5.507483 1.091694 6.456146 5.927938 2.513060 2.350819 4.719903 4.849399 4.817720 4.530381 3.842060 4.953771 1.880257 0.000000 7.702447 8.796998 9.472423 7.575978 8.707652 8.903905 6.588662 9.352785 7.217469 9.933998 7.111765 5.669931 4.618897 7.547803 8.199574 3.245635 2.178428 8.293782 1.108200 2.825711 5.708644 5.643023 4.770757 5.124472 7.095196 8.623600 7.498644 3.460859 9.318709 7.487358 0.000000 6.601938 7.276292 8.637126 6.779812 7.423752 7.924095 5.346499 7.899714 5.630263 8.334166 6.400080 4.909473 4.148629 7.178573 7.330365 2.633855 2.186610 7.316232 1.103429 3.515480 4.624862 5.016989 4.697498 4.594436 6.892186 8.221351 7.252610 2.328052 8.317764 6.484380 1.790209 0.000000 7.611692 8.172245 8.931290 7.474188 8.300619 9.039922 6.589314 8.463717 6.570442 9.391504 6.748723 5.215863 4.619436 7.338153 7.566679 3.244555 2.179877 7.387869 1.108360 2.835332 5.128492 4.938008 4.878233 5.380560 7.138060 8.429816 7.139584 3.453703 8.326392 6.451310 1.776624 1.790744 0.000000 7.555753 8.665492 7.979065 6.836826 8.334634 8.886799 7.008877 8.712676 7.346609 10.097872 5.836517 4.548419 3.944607 5.906610 6.730904 3.289689 2.171116 6.720797 2.804768 1.108072 5.007412 3.979323 3.610387 4.917115 5.676721 6.986758 5.440008 4.178222 7.640905 5.939559 3.151416 3.822961 2.629688 0.000000 6.473726 8.125781 6.866787 5.528437 7.449002 7.620447 6.158188 8.279926 7.007307 9.568823 4.640207 3.605366 2.757631 4.446598 5.766847 2.735799 2.202739 6.090600 3.526430 1.102429 4.358988 3.257495 2.061853 3.641292 4.040448 5.505183 4.094140 3.826514 7.072452 5.546268 3.851791 4.371947 3.843669 1.786908 0.000000 7.598524 9.217232 8.528049 6.895038 8.692737 8.696296 6.967665 9.539520 7.898048 10.564834 6.202548 5.020121 3.901830 6.112306 7.387011 3.266980 2.172328 7.663563 2.835424 1.108086 5.562254 4.789324 3.418811 4.590500 5.569163 7.164460 5.854615 4.163779 8.669906 7.015358 2.652854 3.840394 3.213163 1.775096 1.786325 0.000000 2.293167 4.427053 5.401381 3.447026 3.194138 0.992045 2.951264 5.749483 4.882714 4.627710 4.906066 5.478695 5.594150 5.732179 5.444376 6.391097 7.738980 6.387493 8.618795 8.676278 5.227227 6.553157 6.306082 4.693106 5.649333 5.696080 6.783837 5.975272 7.038052 6.792839 9.215447 8.160336 9.419943 9.495535 8.297718 9.242732 0.000000 4.002141 2.289319 3.398385 4.284216 2.634300 5.318761 4.589240 1.003115 2.956184 3.604181 3.889794 4.146767 5.577206 5.238257 2.814032 6.133032 7.154054 2.162075 7.951541 7.901464 3.514384 4.365311 6.323989 5.777826 6.057718 5.438872 5.519073 5.919154 2.235944 2.464924 8.996360 7.667977 8.084879 8.067681 7.577513 8.940507 5.825641 0.000000 2.732332 2.301777 5.427293 3.931765 2.764957 4.169467 1.784452 3.526111 1.020735 3.273302 4.222914 3.664192 4.164923 5.696046 4.505362 4.137839 5.323007 4.593054 5.782047 6.588670 2.662825 4.428718 5.253464 3.987740 5.896852 6.265171 6.276042 3.362436 5.386477 4.319855 6.677563 5.134953 6.266236 7.061543 6.603839 7.395641 4.275104 3.698913 0.000000 0.3483724 0.1815915 0.1606572 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= 247 247 247 248 248 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 68371 LenC2= 11965 LenP2D= 36141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.74D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 246 247 247 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1698.97175691339 -1698.83712677385 0.134630139547 -1699.43205880780 -0.594932033954 -1697.78151964492 1.650539162879 -1699.79196555772 -2.010445912793 -1699.89230709616 -0.100341538447 -1699.90252249228 -0.010215396117 -1699.90318797420 -0.000665481922 -1699.90327641954 -0.000088445340 -1699.90328625339 -0.000009833844 -1699.90315731882 0.000128934568 -1699.90315752604 -0.000000207217 -1699.90315799997 -0.000000473936 -1699.90315829864 -0.000000298672 -1699.90315832943 -0.000000030785 -1699.90315833068 -0.000000001254 -1699.90315833099 -0.000000000309 -1699.90315833105 -0.000000000055 -1699.90315833102 0.000000000026 -1699.90315833 19 1.695267003405e+03 -8.395542712356e+03 2.807328527460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68093163e+00 -4.99397975e-01 6.25523458e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 15 15 9 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.052663540 -0.061927111 0.002018956 0.049334446 -0.077097428 0.037498187 -0.033570386 -0.033872395 -0.032817980 0.019162094 -0.021920568 -0.007627534 -0.006532363 -0.020826215 -0.003465907 -0.023073242 -0.003414160 -0.042021917 0.064512807 0.117385917 -0.013524515 -0.020374418 -0.036650390 0.023418092 0.034829790 0.023184659 0.023393152 -0.074430798 0.109866492 -0.052832749 0.003319481 -0.013415029 0.014904805 -0.001314753 0.005342909 0.011436018 -0.001185035 0.004605741 -0.013428486 0.007980768 -0.011396508 -0.003386919 0.029593166 0.021627345 0.010964339 -0.013728412 -0.002646044 -0.003549692 0.013233422 0.002160914 0.004471618 -0.002387031 0.006618352 0.028324989 0.003056673 0.004381642 0.006176852 -0.001751543 -0.005414451 -0.008054490 -0.000236979 -0.004573956 -0.003298595 -0.000483305 -0.001983236 -0.004858477 -0.002252524 0.004681585 0.004406498 -0.000573418 -0.006738717 0.002731358 0.000758626 0.001499768 0.000169539 -0.003187349 0.000447158 0.001559520 0.000697916 -0.001726335 0.005526949 0.000889650 0.004443929 0.007075577 -0.007844514 -0.009273227 -0.002016569 0.007370624 0.005858785 -0.000383910 0.004963996 0.002760955 -0.002963155 -0.003722019 0.001945275 0.003145955 0.005101509 -0.004248176 0.001729383 0.005554027 -0.002396363 0.002331657 0.000571532 -0.001136948 -0.002137965 0.003149828 0.003339102 -0.003578441 0.001958624 -0.007653771 0.005682665 -0.004398116 0.012581399 0.000972510 -0.002329235 -0.004420897 0.002008680 0.117385917 0.024715864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1699.97430060296 -1699.97433420189 -0.000033598934 -1699.97433241726 0.000001784638 -1699.97433469134 -0.000002274089 -1699.97433468892 0.000000002424 -1699.97433474938 -0.000000060455 -1699.97433475247 -0.000000003095 -1699.97433475261 -0.000000000139 -1699.97433475275 -0.000000000141 -1699.97433475274 0.000000000013 -1699.97433475 10 1.693074046044e+03 -8.251309315364e+03 2.736303234385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.572141 -76.552207 -24.302105 -18.837484 -18.836869 -18.832959 -18.817747 -18.809139 -18.794184 -18.776988 -10.033975 -10.027884 -9.943457 -9.933033 -9.919900 -9.916445 -9.913373 -9.898489 -9.897944 -9.892143 -6.539581 -6.520164 -4.756510 -4.755579 -4.755419 -4.737089 -4.736186 -4.735895 -1.133072 -1.032945 -1.007145 -0.977614 -0.960760 -0.949456 -0.923204 -0.909635 -0.788918 -0.746675 -0.725971 -0.699781 -0.643640 -0.637961 -0.629955 -0.610473 -0.601157 -0.565740 -0.536444 -0.530415 -0.514984 -0.504523 -0.480877 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5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74225 1.22733 0.95383 1.02730 1.05422 0.18589 1.82900 1.83067 1.82816 0.16569 0.16474 0.16593 0.54647 0.57216 0.53568 0.27516 0.22216 0.24702 0.74227 1.22731 0.95369 1.02857 1.04937 0.21441 1.83120 1.82987 1.82697 0.16467 0.16531 0.16650 0.57742 0.55700 0.51744 0.19616 0.24430 0.30188 1.13100 0.86128 1.02857 0.91786 1.25648 1.29650 1.35928 0.41754 0.44593 0.45430 1.13249 0.85924 0.94432 0.97148 1.21829 1.04469 1.12270 0.45550 0.36250 0.40932 1.13250 0.85933 0.93365 0.99011 1.14788 1.17132 1.06582 0.49142 0.51302 0.43646 1.13238 0.85945 0.94491 0.95301 1.23998 1.13119 1.06518 0.49802 0.40167 0.39985 1.13267 0.85914 0.95551 1.01545 1.13686 1.00841 1.18278 0.46852 0.38072 0.51032 1.13237 0.85943 0.94091 0.95951 1.22579 1.05479 1.15632 0.50214 0.34267 0.48757 1.13239 0.85946 0.93869 0.96252 1.02373 1.25505 1.15179 0.37596 0.51017 0.46990 1.13278 0.85895 0.97758 0.99912 1.03872 1.09397 1.16647 0.37989 0.41956 0.47842 1.17459 0.81377 0.75116 0.54200 0.84628 0.85420 0.77273 -0.00834 -0.00022 0.00955 1.17429 0.81413 0.72242 0.67301 0.87369 0.89772 0.89393 0.11339 0.18924 0.15474 1.17425 0.81414 0.72173 0.66949 0.88552 0.89848 0.89326 0.11701 0.11403 0.16165 1.17420 0.81426 0.72497 0.71710 0.92909 0.87898 0.91684 0.21112 0.15746 0.19969 1.17467 0.81383 0.78904 0.30060 0.75610 0.75463 0.92453 0.03259 0.10552 -0.06458 1.17442 0.81404 0.74716 0.51518 0.90059 0.88534 0.80290 0.09014 0.19027 0.21465 1.17449 0.81409 0.75720 0.37900 0.89469 0.86060 0.78249 -0.04204 -0.15080 0.15053 1.17429 0.81415 0.73767 0.67928 0.90036 0.85191 0.91368 0.26487 0.30867 0.12066 1.17423 0.81432 0.72545 0.72598 0.92265 0.88862 0.90985 0.24194 0.17133 0.20825 1.17421 0.81430 0.72349 0.73045 0.90890 0.89579 0.92027 0.22278 0.18243 0.22503 0.51109 0.23228 0.51078 0.25444 0.51663 0.26306 0.50995 0.25938 0.50849 0.23310 0.50628 0.22726 0.50646 0.27419 0.51489 0.24454 0.50072 0.22940 0.50655 0.21688 0.50728 0.27479 0.51122 0.25487 0.50762 0.27584 0.50752 0.27100 0.51370 0.26343 0.50707 0.26631 0.46429 0.12443 0.45802 0.10969 0.43456 0.13732 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 P P F O O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.426351 1.405662 -0.168765 -0.520534 -0.741507 -0.625644 -0.650387 -0.661500 -0.679638 -0.545472 0.244281 -0.506557 -0.449561 -0.723709 0.413066 -0.334694 0.379747 -0.765544 -0.782609 -0.797641 0.256632 0.234773 0.220305 0.230665 0.258414 0.266456 0.219346 0.240574 0.269882 0.276567 0.217930 0.233915 0.216537 0.221476 0.222863 0.226621 0.411282 0.432297 0.428122 0.00000 2.41880123e+00 -1.29761416e+00 -2.21572949e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1480 -3.2982 -0.5632 6.9995 -149.1083 -138.5919 -134.1284 3.0088 10.8230 -13.0990 -8.4988 2.0176 6.4812 3.0088 10.8230 -13.0990 194.4952 -92.8831 -26.4530 48.3529 -55.6399 -33.9186 9.2475 -20.8449 -15.8040 47.4488 -6149.1787 -2300.1981 -1488.4728 309.3690 204.5257 128.8089 -155.6213 88.8919 -262.0321 -1479.4953 -1234.1578 -588.4272 -145.0895 44.8468 -17.5615 0 -1699.9743348 4.658E-9 2.753E-5 -6.3186506,1.5000668,4.8185838,2.2369358,8.0466342,-9.7388041 C01 [X(C10H19F1O7P2)] 2.4188012 -1.2976142 -0.2215729 @ 0.000076006 0.000161583 -0.000024610 -0.000003550 0.000069076 -0.000027807 -0.000018961 -0.000002911 -0.000002188 -0.000034581 -0.000089340 0.000021232 -0.000051049 -0.000036876 0.000050394 0.000031418 0.000003079 -0.000010755 -0.000050507 -0.000072118 -0.000018349 0.000029962 -0.000020430 0.000015314 0.000004686 -0.000019908 0.000093681 0.000010167 -0.000016838 0.000009272 0.000012284 0.000027860 -0.000002842 0.000005214 -0.000002825 -0.000010312 -0.000011031 0.000010740 0.000000014 0.000003847 0.000005771 -0.000016303 0.000018201 0.000012806 0.000024340 0.000012300 -0.000020973 0.000013558 0.000005073 -0.000000211 -0.000015609 -0.000003612 0.000011355 0.000008797 0.000011822 0.000000809 -0.000022205 -0.000000116 -0.000013189 -0.000000561 -0.000000440 -0.000000512 0.000002266 -0.000014058 -0.000009055 0.000005041 -0.000002812 -0.000004492 0.000001110 0.000004838 -0.000004761 -0.000011559 -0.000006694 -0.000004921 0.000004362 -0.000003375 -0.000000235 0.000007243 -0.000003383 -0.000004216 0.000000440 -0.000004631 -0.000002386 0.000001061 -0.000008405 0.000005120 -0.000004603 0.000005595 -0.000001019 -0.000002284 0.000002152 -0.000003322 -0.000011134 0.000004818 -0.000006733 -0.000001688 0.000011566 -0.000007958 -0.000008922 -0.000008505 -0.000014752 -0.000002447 0.000002682 0.000001144 -0.000016321 0.000003700 -0.000004155 0.000006808 -0.000015363 0.000007130 0.000008278 -0.000028578 0.000027763 0.000003132 0.000013322 0.000019899 -0.000065847 313.0487251999999 AuxInfo=1/0/N:19,20,18,14,13,16,12,17,15,11,3,8,9,10,6,7,4,5,2,1/E:(1,2)(12,13)/CRV:3.3,6.3,8.3,9.3,14.1,16.1,19.4,20.4/rA:39P4P4FOOOO1OOO1CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s1;s1;s2;s2;s2;s4;s11;s12;s11;s3s11;s13;s16;s15;s17;s17;s12;s12;s13;s13;s14;s14;s14;s16;s18;s18;s19;s19;s19;s20;s20;s20;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000194723 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C10H19FO7P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.0487251999999 0 1 AuxInfo=1/0/N:19,20,18,14,13,16,12,17,15,11,3,8,9,10,6,7,4,5,2,1/E:(1,2)(12,13)/CRV:3.3,6.3,8.3,9.3,14.1,16.1,19.4,20.4/rA:39P4P4FOOOO1OOO1CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s1;s1;s2;s2;s2;s4;s11;s12;s11;s3s11;s13;s16;s15;s17;s17;s12;s12;s13;s13;s14;s14;s14;s16;s18;s18;s19;s19;s19;s20;s20;s20;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13604.inp" -scrdir="/scratch/" chk=000194723-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 000194723 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 31 31 19 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000358 0.000082 0.106175 0.027583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.738112e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2121.9577183337 254 580 254 87 87 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0487251999999 AuxInfo=1/0/N:19,20,18,14,13,16,12,17,15,11,3,8,9,10,6,7,4,5,2,1/E:(1,2)(12,13)/CRV:3.3,6.3,8.3,9.3,14.1,16.1,19.4,20.4/rA:39P4P4FOOOO1OOO1CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s1;s1;s2;s2;s2;s4;s11;s12;s11;s3s11;s13;s16;s15;s17;s17;s12;s12;s13;s13;s14;s14;s14;s16;s18;s18;s19;s19;s19;s20;s20;s20;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.132673 0.000000 3.800926 4.656543 0.000000 1.699574 4.291761 2.828073 0.000000 1.720515 1.803487 3.351458 2.716612 0.000000 1.695804 4.281455 4.505950 2.526700 2.760732 0.000000 1.606790 3.316111 5.140553 2.873268 2.725841 2.795108 0.000000 4.172994 1.689159 4.192871 4.807383 2.642251 5.401569 4.613400 0.000000 3.244533 1.708002 5.267924 4.321725 2.713801 4.724329 2.687522 2.677043 0.000000 4.085543 1.571076 5.885734 5.484458 2.845989 4.783097 4.174920 2.761603 2.837072 0.000000 2.850186 4.590482 2.434302 1.525809 3.353897 4.015506 3.666683 4.648945 4.399326 6.023255 0.000000 3.289062 4.666031 3.804832 2.534669 3.904931 4.744891 3.388290 4.825095 3.907691 6.156752 1.548330 0.000000 3.745994 5.679130 5.045614 3.065793 4.862582 4.952841 3.457256 6.148029 4.709003 7.038356 2.613614 1.553850 0.000000 4.022625 6.082545 2.883858 2.365471 4.699714 4.775090 4.905948 6.062140 5.932753 7.470641 1.542251 2.586102 3.111247 0.000000 3.411501 4.146469 1.408295 2.486042 3.102575 4.582149 4.413837 3.708792 4.341212 5.590912 1.528294 2.556267 3.963992 2.504105 0.000000 4.612111 6.034518 6.294235 4.360468 5.626843 5.920835 3.805163 6.580043 4.705571 7.322420 3.925143 2.529159 1.516857 4.576019 5.074956 0.000000 5.968340 7.225575 7.336503 5.605200 6.923326 7.266145 5.143712 7.638268 5.806595 8.529578 4.984527 3.551085 2.587831 5.420589 6.073161 1.364480 0.000000 4.266787 4.050623 2.368761 3.679672 3.588617 5.619875 4.998932 3.158620 4.162806 5.535654 2.611848 3.016736 4.565216 3.617097 1.354027 5.377584 6.236196 0.000000 6.950372 7.829992 8.607515 6.857698 7.819488 8.275052 5.866375 8.308725 6.242378 9.010435 6.311745 4.811561 3.963652 6.889773 7.293196 2.509243 1.520776 7.298050 0.000000 6.864750 8.299447 7.612757 6.151200 7.824440 8.088268 6.299342 8.522634 7.006255 9.695345 5.326745 4.073350 3.158417 5.364096 6.416163 2.555447 1.519278 6.609041 2.557547 0.000000 2.985963 3.774561 4.071896 2.830413 3.358295 4.624490 2.812089 4.044527 2.836784 5.257928 2.187332 1.107848 2.181951 3.533253 2.780138 2.645574 3.759103 2.953839 4.755564 4.600618 0.000000 4.329546 5.295715 4.095350 3.475893 4.711820 5.796083 4.423240 5.145519 4.498365 6.842678 2.163996 1.106838 2.175261 2.857248 2.773921 2.854310 3.502188 2.875539 4.748930 3.745864 1.773674 0.000000 4.561549 6.647028 5.307625 3.548916 5.698249 5.592859 4.465852 6.989921 5.760764 8.035908 2.943873 2.191314 1.104069 2.870479 4.331779 2.174217 2.766301 5.001569 4.270022 2.774191 3.088910 2.457066 0.000000 3.135064 5.530169 5.096027 2.626058 4.540540 4.106238 2.845373 6.249365 4.695678 6.749387 2.770851 2.181700 1.106445 3.279302 4.211531 2.144787 3.338962 5.017706 4.578201 4.023723 2.611445 3.079866 1.777970 0.000000 4.154395 6.603211 3.855178 2.555445 5.181999 4.740997 4.854530 6.810914 6.303347 7.936383 2.177870 2.844141 2.775227 1.100751 3.460525 4.265116 5.074279 4.575925 6.568197 4.974133 3.840203 3.257569 2.333180 2.769954 0.000000 4.258189 6.325132 2.490453 2.594364 4.789346 4.706253 5.413203 6.249588 6.457288 7.615384 2.182980 3.532367 4.126463 1.100797 2.693061 5.613465 6.506904 3.916119 7.970489 6.448091 4.354644 3.839738 3.915635 4.125410 1.787401 0.000000 4.942952 6.666203 3.322318 3.361355 5.458820 5.834638 5.699696 6.425965 6.415000 8.133150 2.180585 2.831963 3.430098 1.104253 2.804068 4.747023 5.361383 3.600593 6.832418 5.065115 3.842144 2.659026 2.999777 3.897175 1.797336 1.796251 0.000000 4.313184 5.466383 6.531817 4.480982 5.274423 5.649123 3.193666 6.206749 4.016857 6.626402 4.286722 2.939453 2.210688 5.197833 5.322278 1.100666 2.116707 5.564028 2.678611 3.531303 2.640243 3.445441 3.108544 2.462819 4.947659 6.163027 5.502910 0.000000 5.061986 4.428070 2.583348 4.533670 4.107407 6.288746 5.900817 3.192590 4.822019 5.777332 3.574449 4.109809 5.655127 4.412278 2.125940 6.459727 7.281047 1.096046 8.305689 7.605040 4.017127 3.904020 6.050377 6.088798 5.443681 4.511045 4.328243 6.624972 0.000000 4.554611 4.175734 3.375989 4.090093 4.024190 6.082075 4.941056 3.359338 3.869110 5.712691 2.907196 2.715549 4.228056 3.985499 2.133356 4.774537 5.507483 1.091694 6.456146 5.927938 2.513059 2.350819 4.719902 4.849398 4.817720 4.530381 3.842060 4.953771 1.880257 0.000000 7.702446 8.796997 9.472423 7.575978 8.707652 8.903905 6.588662 9.352785 7.217469 9.933997 7.111764 5.669930 4.618896 7.547802 8.199574 3.245635 2.178427 8.293781 1.108200 2.825711 5.708644 5.643022 4.770757 5.124471 7.095195 8.623600 7.498644 3.460859 9.318708 7.487358 0.000000 6.601938 7.276292 8.637127 6.779813 7.423752 7.924096 5.346499 7.899715 5.630264 8.334166 6.400080 4.909473 4.148629 7.178573 7.330365 2.633854 2.186610 7.316232 1.103429 3.515481 4.624863 5.016989 4.697498 4.594436 6.892186 8.221352 7.252611 2.328052 8.317764 6.484380 1.790208 0.000000 7.611692 8.172244 8.931291 7.474189 8.300619 9.039922 6.589314 8.463717 6.570442 9.391503 6.748723 5.215863 4.619436 7.338153 7.566678 3.244554 2.179877 7.387869 1.108359 2.835333 5.128492 4.938008 4.878233 5.380560 7.138060 8.429816 7.139584 3.453702 8.326392 6.451310 1.776623 1.790744 0.000000 7.555753 8.665492 7.979065 6.836827 8.334634 8.886799 7.008876 8.712676 7.346609 10.097872 5.836518 4.548419 3.944607 5.906610 6.730903 3.289689 2.171115 6.720797 2.804768 1.108072 5.007412 3.979323 3.610387 4.917115 5.676721 6.986758 5.440009 4.178222 7.640905 5.939558 3.151415 3.822961 2.629688 0.000000 6.473726 8.125781 6.866787 5.528437 7.449002 7.620447 6.158188 8.279926 7.007308 9.568822 4.640207 3.605366 2.757631 4.446598 5.766847 2.735799 2.202739 6.090600 3.526430 1.102429 4.358988 3.257494 2.061853 3.641292 4.040448 5.505183 4.094141 3.826514 7.072452 5.546268 3.851791 4.371947 3.843669 1.786907 0.000000 7.598523 9.217231 8.528049 6.895039 8.692736 8.696296 6.967665 9.539520 7.898048 10.564833 6.202548 5.020120 3.901830 6.112306 7.387011 3.266980 2.172328 7.663563 2.835423 1.108085 5.562254 4.789323 3.418811 4.590500 5.569163 7.164459 5.854615 4.163778 8.669906 7.015357 2.652854 3.840394 3.213163 1.775096 1.786325 0.000000 2.293167 4.427054 5.401381 3.447026 3.194139 0.992046 2.951264 5.749484 4.882715 4.627710 4.906066 5.478695 5.594151 5.732179 5.444377 6.391098 7.738981 6.387493 8.618796 8.676279 5.227227 6.553158 6.306083 4.693106 5.649333 5.696081 6.783838 5.975272 7.038052 6.792840 9.215448 8.160337 9.419944 9.495535 8.297719 9.242732 0.000000 4.002141 2.289318 3.398386 4.284216 2.634299 5.318760 4.589240 1.003114 2.956183 3.604181 3.889794 4.146767 5.577206 5.238257 2.814033 6.133033 7.154054 2.162076 7.951541 7.901464 3.514384 4.365312 6.323989 5.777825 6.057718 5.438873 5.519074 5.919154 2.235944 2.464925 8.996359 7.667978 8.084879 8.067682 7.577513 8.940507 5.825641 0.000000 2.732332 2.301777 5.427293 3.931765 2.764957 4.169466 1.784452 3.526111 1.020735 3.273302 4.222912 3.664192 4.164922 5.696045 4.505362 4.137838 5.323006 4.593053 5.782047 6.588669 2.662825 4.428717 5.253463 3.987739 5.896851 6.265171 6.276042 3.362436 5.386477 4.319855 6.677563 5.134953 6.266236 7.061542 6.603838 7.395641 4.275104 3.698913 0.000000 C10H19FO7P2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0487251999999 AuxInfo=1/0/N:19,20,18,14,13,16,12,17,15,11,3,8,9,10,6,7,4,5,2,1/E:(1,2)(12,13)/CRV:3.3,6.3,8.3,9.3,14.1,16.1,19.4,20.4/rA:39P4P4FOOOO1OOO1CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s1;s1;s2;s2;s2;s4;s11;s12;s11;s3s11;s13;s16;s15;s17;s17;s12;s12;s13;s13;s14;s14;s14;s16;s18;s18;s19;s19;s19;s20;s20;s20;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483724 0.1815915 0.1606572 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= 13861 NPrTT= 68371 LenC2= 11965 LenP2D= 36141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.74D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 247 247 247 247 247 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1699.02006841098 -1699.25043541789 -0.230367006919 -1698.87616518588 0.374270232011 -1698.53979024938 0.336374936506 -1699.95855786839 -1.418767619015 -1699.94646618667 0.012091681722 -1699.94622825954 0.000237927127 -1699.97265935210 -0.026431092550 -1699.97402793568 -0.001368583589 -1699.97410192725 -0.000073991569 -1699.97411155950 -0.000009632247 -1699.97420916499 -0.000097605488 -1699.97419861794 0.000010547052 -1699.97421071467 -0.000012096734 -1699.97421072897 -0.000000014297 -1699.97421091500 -0.000000186030 -1699.97421091993 -0.000000004929 -1699.97421092192 -0.000000001989 -1699.97421092205 -0.000000000136 -1699.97421092206 -0.000000000013 -1699.97421092 20 1.693074729463e+03 -8.251310185111e+03 2.736303526392e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712437. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 2.79D+02 8.36D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.17D+02 2.21D+00. 117 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 3.22D-01 7.52D-02. 117 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.40D-04 1.14D-03. 74 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 2.83D-08 1.44D-05. 9 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 2.49D-12 1.86D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.01D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 554 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.602 6.335 173.736 -5.346 3.785 164.269 346.291 7.799 318.275 -20.462 22.011 312.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3597.700S 2017-10-20T19:20:22.000+02:00 -76.57214 -76.55220 -24.30212 -18.83749 -18.83687 -18.83293 -18.81775 -18.80913 -18.79418 -18.77698 -10.03397 -10.02788 -9.94345 -9.93303 -9.91989 -9.91643 -9.91337 -9.89848 -9.89794 -9.89214 -6.53958 -6.52016 -4.75651 -4.75558 -4.75542 -4.73708 -4.73618 -4.73589 -1.13308 -1.03294 -1.00714 -0.97762 -0.96076 -0.94945 -0.92320 -0.90963 -0.78892 -0.74667 -0.72597 -0.69978 -0.64364 -0.63796 -0.62995 -0.61047 -0.60116 -0.56574 -0.53644 -0.53041 -0.51498 -0.50453 -0.48087 -0.46862 -0.46138 -0.45049 -0.44498 -0.42822 -0.42572 -0.41380 -0.40520 -0.40010 -0.39137 -0.38926 -0.38510 -0.37452 -0.37195 -0.36729 -0.36039 -0.35460 -0.34809 -0.34696 -0.34475 -0.33418 -0.32971 -0.32779 -0.32558 -0.32003 -0.31249 -0.31193 -0.30462 -0.30319 -0.29434 -0.28861 -0.28283 -0.27559 -0.27240 -0.26435 -0.21020 -0.11640 -0.09658 -0.06110 -0.03254 -0.02255 -0.01747 -0.00737 0.00455 0.02006 0.03818 0.06102 0.06343 0.06654 0.07238 0.08175 0.08858 0.09726 0.10386 0.10747 0.11437 0.11625 0.12014 0.12916 0.13325 0.13724 0.14153 0.14869 0.15371 0.15856 0.16485 0.16965 0.17466 0.18156 0.19784 0.20238 0.20395 0.21913 0.22459 0.23190 0.23817 0.25185 0.26286 0.26724 0.29093 0.29299 0.30269 0.31035 0.31198 0.32999 0.33756 0.34942 0.35423 0.35636 0.36297 0.36846 0.37467 0.38184 0.38935 0.39983 0.40797 0.41156 0.42402 0.43442 0.43965 0.45264 0.46463 0.47025 0.48570 0.48909 0.49147 0.50980 0.52121 0.53754 0.54665 0.56053 0.56738 0.59890 0.60576 0.61099 0.61947 0.63747 0.64012 0.64412 0.65611 0.66230 0.68930 0.69468 0.73426 0.75369 0.76434 0.76842 0.78746 0.79882 0.82193 0.83257 0.84079 0.86102 0.87122 0.87629 0.88405 0.90492 0.91184 0.92114 0.93218 0.94530 0.96492 0.99221 1.00819 1.02406 1.02861 1.04299 1.05451 1.06334 1.07225 1.07503 1.08096 1.09657 1.10110 1.11943 1.14365 1.15171 1.16285 1.18577 1.19672 1.20965 1.24068 1.27938 1.30227 1.32611 1.33661 1.36162 1.41359 1.44216 1.47178 1.47851 1.56925 1.69370 1.75220 1.94737 4.54418 4.58864 4.59974 4.63122 4.65800 4.68887 6.06048 6.17869 22.33326 22.42049 22.53535 22.59230 22.60190 22.61094 22.63788 22.64887 22.66610 22.74286 41.35549 41.38715 41.40355 41.43290 41.45130 41.49946 41.53897 52.97505 166.38873 166.51950 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 P P F O O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.426562 1.405713 -0.168743 -0.520749 -0.741548 -0.625668 -0.650424 -0.661520 -0.679682 -0.545458 0.244960 -0.506613 -0.449741 -0.723802 0.412877 -0.334536 0.379823 -0.765585 -0.782621 -0.797648 0.256608 0.234718 0.220289 0.230676 0.258353 0.266456 0.219328 0.240543 0.269871 0.276587 0.217925 0.233908 0.216530 0.221454 0.222855 0.226607 0.411289 0.432286 0.428121 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 P P F O O O O O O O C C C C C C C C C C 1.426562 1.405713 -0.168743 -0.520749 -0.741548 -0.214379 -0.650424 -0.229234 -0.251561 -0.545458 0.244960 -0.015288 0.001224 0.020335 0.412877 -0.093993 0.379823 -0.219128 -0.114258 -0.126732 0.00000 2.45572328e+00 1.23508308e+00 -1.67663363e-01 2.08602273e+02 6.33497472e+00 1.73736382e+02 -5.34562471e+00 3.78549240e+00 1.64268831e+02 -12.4332 -2.9674 0.0008 0.0012 0.0023 4.4592 20.3297 21.7490 30.0266 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1069 21.4875 29.7009 44.5943 57.4552 67.5402 73.1530 86.2071 108.8835 119.6891 136.7921 147.5900 152.6430 159.0128 183.6217 192.0162 206.8751 211.7891 216.5386 237.6527 246.7170 261.4923 290.4927 296.7841 303.3602 309.3308 318.9671 334.4078 355.3382 368.6473 371.5504 389.1610 403.2694 431.6322 442.3896 444.3524 479.9182 520.8905 534.2347 572.9821 617.9280 643.0801 674.7106 697.0682 736.2547 755.3261 761.2045 772.1080 777.7375 793.9046 814.4821 846.8875 853.1523 900.2163 924.8947 930.3128 947.7491 966.2253 983.1606 994.6000 1002.1862 1031.7396 1036.4640 1042.9446 1079.5022 1082.6515 1107.2420 1133.9759 1152.9425 1168.6751 1202.8563 1213.0484 1231.9778 1244.8740 1280.3414 1297.5654 1346.4101 1357.5729 1386.5880 1388.6022 1392.1462 1399.0223 1452.8861 1455.0770 1459.5400 1467.7754 1470.7976 1473.6919 1481.1327 1486.0181 1644.7776 1696.8676 2959.6645 2965.7376 2984.2921 3002.6721 3009.7785 3030.9597 3034.9784 3037.9934 3065.6904 3076.1035 3082.5711 3088.4000 3092.3137 3112.0290 3120.9038 3129.2720 3236.5667 3342.5515 3586.9064 6.9620 3.3704 3.9664 6.5831 9.5375 4.8237 6.3399 4.2309 5.3345 1.0607 3.7340 5.1024 2.0546 5.1389 1.3194 2.5486 2.4195 2.8535 2.5507 3.5477 2.1247 3.9168 5.9208 2.9801 3.0881 4.0341 7.8783 7.1029 6.1299 3.7067 3.7413 2.4830 5.9956 1.3754 4.4237 2.5032 2.7933 3.9458 5.7547 3.5443 4.9330 4.0931 4.3159 3.0045 2.2023 1.2751 2.2238 2.0999 7.9531 6.3834 2.3078 2.1579 2.4212 2.4350 2.0576 1.3227 1.3853 1.6291 8.3358 1.2480 2.0172 2.4307 2.0292 1.3315 1.6312 1.6581 2.0250 2.4175 2.2239 1.8784 2.9177 1.1647 2.2459 2.2084 1.5291 1.1476 1.4014 1.4197 1.1838 1.3039 1.1817 1.2283 1.0598 1.0498 1.0617 1.0640 1.0500 1.0769 1.0557 1.0835 6.2074 6.3973 1.0376 1.0381 1.0599 1.0595 1.0363 1.0970 1.0964 1.0993 1.0994 1.0686 1.0976 1.0950 1.0936 1.0989 1.0630 1.1012 1.1142 1.0678 1.0665 0.0015 0.0009 0.0021 0.0077 0.0186 0.0130 0.0200 0.0185 0.0373 0.0090 0.0412 0.0655 0.0282 0.0766 0.0262 0.0554 0.0610 0.0754 0.0705 0.1181 0.0762 0.1578 0.2944 0.1547 0.1674 0.2274 0.4722 0.4680 0.4560 0.2968 0.3043 0.2216 0.5745 0.1510 0.5101 0.2912 0.3791 0.6308 0.9677 0.6856 1.1098 0.9973 1.1576 0.8601 0.7034 0.4286 0.7592 0.7376 2.8343 2.3705 0.9020 0.9119 1.0383 1.1626 1.0370 0.6745 0.7332 0.8961 4.7473 0.7274 1.1937 1.5245 1.2843 0.8533 1.1200 1.1451 1.4627 1.8316 1.7417 1.5116 2.4873 1.0098 2.0084 2.0164 1.4769 1.1385 1.4968 1.5416 1.3410 1.4814 1.3494 1.4164 1.3181 1.3096 1.3325 1.3506 1.3383 1.3780 1.3645 1.4097 9.8941 10.8528 5.3548 5.3798 5.5618 5.6281 5.5311 5.9377 5.9502 5.9779 6.0876 5.9575 6.1451 6.1535 6.1616 6.2706 6.1000 6.3531 6.8767 7.0290 8.0844 0.9930 0.0377 0.1644 1.5144 0.1441 1.8907 2.1963 1.1758 6.1742 0.1683 10.3177 0.9264 1.9129 4.0095 0.9004 36.5099 11.6578 14.0995 5.6981 5.5538 10.7372 28.0445 12.8016 11.4432 1.4744 8.8712 13.2648 26.6103 72.7995 50.9670 19.5140 0.2976 13.4874 37.4883 41.2081 32.0773 5.9468 20.9781 50.0752 4.9765 10.1271 4.5343 38.6811 156.8680 228.5986 57.5938 60.5181 62.2229 326.4132 189.2685 86.9342 102.1505 131.3807 60.8854 23.4365 133.5211 0.9763 1.0602 125.1644 4.8433 10.4674 14.5397 52.9816 68.2360 12.4190 0.1107 30.2382 52.7658 187.9237 57.7860 33.7506 101.0752 18.5139 21.7005 6.6725 0.6167 3.2860 1.6628 20.0908 26.3718 15.9115 12.0931 11.2137 1.1085 0.7331 6.3775 28.5715 6.3519 15.9821 8.2621 67.4199 5.7515 33.1182 52.7475 6.0392 20.7361 6.7401 5.0611 43.3736 2.9837 29.2022 311.4634 10.2558 31.7371 49.4390 10.4138 3.0411 7.5359 1.4241 334.8917 126.8953 15 15 9 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.05 0.02 0.15 -0.05 -0.02 -0.08 0.05 0.10 -0.02 0.05 0.02 0.07 -0.01 -0.04 -0.09 0.07 -0.03 0.01 0.07 0.11 0.20 -0.09 -0.04 0.18 -0.02 0.08 0.15 -0.08 -0.05 -0.04 0.06 0.01 -0.07 0.05 -0.03 -0.05 0.01 -0.06 -0.02 0.05 0.01 -0.06 0.09 0.03 -0.12 -0.03 -0.07 -0.13 -0.10 -0.05 -0.07 0.15 0.01 -0.22 -0.14 -0.06 -0.04 -0.16 -0.01 -0.09 0.06 -0.03 -0.09 0.05 -0.04 -0.01 -0.02 -0.09 -0.02 0.04 -0.04 0.01 0.02 -0.01 0.00 0.05 0.04 -0.04 0.05 0.00 -0.18 0.01 -0.09 -0.09 0.16 0.04 -0.04 0.19 -0.04 -0.24 -0.21 -0.04 -0.28 -0.09 -0.08 -0.21 -0.14 -0.06 -0.02 -0.17 -0.01 0.02 -0.13 -0.01 -0.06 -0.23 0.01 -0.05 0.07 0.00 0.12 -0.01 0.01 0.12 0.02 0.11 -0.04 0.01 0.02 0.02 0.00 -0.01 0.06 -0.01 -0.03 -0.02 0.00 0.03 0.00 0.01 -0.02 -0.08 0.04 -0.01 -0.06 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