Gaussian 09 GINC-KIMIK2025 CBGUSER 000102863 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 498.06575759999964 0 1 AuxInfo=1/0/N:30,27,26,22,29,28,25,24,23,18,11,9,10,1,15,16,17,12,13,14,6,7,8,4,5,2,3,21,20,19/E:(12,13)(15,16,17)(18,19,20)(21,22,23)(24,25)(26,27)/CRV:1.3,28.1/rA:30FFFFFFFFFFFFFFFFFFOOO1CCCCCCCCC3/rB:;;;;;;;;;;;;;;;;;;;;s1s19;s2s3s20s22;s4s5s19;s6s7s8s22;s9s10s24;s11s20;s12s13s14s26;s15s16s17s27;s18s21s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2369.inp" -scrdir="/scratch/" chk=000102863.chk nprocshared=4 mem=7GB #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 000102863 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 20 20 21 22 22 24 26 27 27 22 23 23 24 24 25 25 25 26 26 27 28 28 28 29 29 29 30 22 24 23 27 30 23 25 26 28 29 30 1.3622 1.3561 1.3562 1.3557 1.3549 1.3509 1.3508 1.3506 1.3587 1.3585 1.3602 1.3496 1.3512 1.35 1.3518 1.3506 1.3509 1.3409 1.4307 1.4197 1.4223 1.4205 1.222 1.5207 1.5165 1.5132 1.5088 1.5121 1.5052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 23 1 1 1 19 19 23 2 2 2 3 3 20 4 4 4 5 5 19 6 6 6 7 7 8 9 9 9 10 10 24 11 11 11 20 20 29 12 12 12 13 13 14 15 15 15 16 16 17 18 18 21 19 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 24 27 19 23 25 23 25 25 3 20 22 20 22 22 5 19 26 19 26 26 7 8 22 8 22 22 10 24 28 24 28 28 20 29 30 29 30 30 13 14 26 14 26 26 16 17 27 17 27 27 21 27 27 115.6357 115.3168 110.1325 108.0567 108.3288 107.6683 109.0777 113.557 107.5256 109.7792 109.5345 108.8266 109.9632 111.1372 107.7438 108.9127 109.7584 109.6419 109.5016 111.2123 107.5643 107.679 111.3629 107.3482 111.1843 111.4974 106.5243 108.6208 108.7462 108.9916 108.7797 114.8582 109.5592 108.2556 111.6491 108.3774 109.5122 109.4207 107.5959 107.8663 111.6907 107.685 110.5513 111.2771 107.5951 107.5545 110.7551 107.8309 111.7276 111.1938 117.2076 117.8008 124.9886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 22 22 22 27 27 27 23 23 23 1 1 1 19 19 19 25 25 25 1 1 1 19 19 19 23 23 23 4 4 4 5 5 5 19 19 19 9 9 9 10 10 10 24 24 24 11 11 11 20 20 20 30 30 30 11 11 20 20 29 29 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 22 22 22 24 24 24 23 23 23 27 27 27 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 1 23 25 4 5 26 2 3 22 11 29 30 2 3 20 2 3 20 2 3 20 6 7 8 6 7 8 6 7 8 9 10 28 9 10 28 9 10 28 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 21 18 21 18 21 2.403 119.9995 -116.3597 -58.9149 58.7528 -179.9992 58.6671 -58.7658 179.9993 -32.765 -150.6913 90.0047 61.2755 179.2337 -60.2 -57.6576 60.3006 -179.1331 -178.5278 -60.5696 59.9967 -179.9538 -60.0121 59.7462 -60.0709 59.8708 179.6291 60.0037 179.9454 -60.2963 -58.5958 57.086 179.4081 -176.6784 -60.9966 61.3254 61.9914 177.6732 -60.0047 -61.924 178.3025 58.6882 -177.5595 62.667 -56.9473 60.0041 -59.7693 -179.3836 -58.5869 61.3478 -178.1174 60.1673 -179.898 -59.3632 179.5288 -60.5365 59.9983 -30.4681 150.1789 -151.9873 28.6597 89.3536 -89.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 16290 NPrTT= 89040 LenC2= 12318 LenP2D= 38278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.68D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00151 0.00405 0.00499 0.00583 0.00635 0.00753 0.00974 0.01597 0.01901 0.04952 0.05240 0.05538 0.06520 0.07069 0.07295 0.07843 0.08316 0.08502 0.08635 0.08778 0.08918 0.08991 0.09023 0.09088 0.09441 0.09933 0.10917 0.11317 0.13926 0.15093 0.17696 0.17808 0.19469 0.19627 0.20243 0.20490 0.21382 0.21712 0.22173 0.23055 0.24515 0.24808 0.24877 0.24983 0.25017 0.25052 0.25078 0.25127 0.25381 0.25833 0.26280 0.26879 0.27479 0.29881 0.30733 0.31007 0.31361 0.31756 0.32166 0.35228 0.38676 0.41770 0.42608 0.45236 0.46345 0.51557 0.52228 0.53009 0.53143 0.53495 0.53819 0.54136 0.54260 0.54604 0.54730 0.54839 0.54898 0.54958 0.55062 0.55133 0.55995 0.56602 0.93565 RFO step: Lambda=-2.22352914D-08. 1 2 3 0.00242070 0.00000337 0.00000000 0.00000273 0.00000002 0.00000002 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 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 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 2.68192 2.66629 2.68556 2.66717 2.67055 2.64158 2.64465 2.63584 2.66445 2.66346 2.68662 2.63933 2.64842 2.64063 2.62866 2.65103 2.64428 2.65788 2.72629 2.66715 2.66483 2.72633 2.29747 2.97475 2.97922 2.97104 2.97350 2.96899 2.95581 2.15079 2.10284 1.96927 1.87753 1.87279 1.86101 1.86532 2.02098 1.85261 1.94549 1.88864 1.95324 1.92966 1.89335 1.85894 1.96207 1.89768 1.96040 1.92130 1.86322 1.89389 1.90150 1.93509 1.89013 1.89882 1.94324 1.89086 1.89541 1.88497 1.87133 1.88877 2.02872 1.94665 1.88373 1.92536 1.82166 1.94086 1.94268 1.89472 1.88916 1.94248 1.89260 1.93378 1.90988 1.89853 1.90290 1.93732 1.89172 1.90411 1.92846 2.15720 1.91644 2.20898 -0.02714 2.03028 -2.08150 -1.03241 1.06395 -3.11180 1.36847 -0.70332 -2.83695 -0.85224 -2.88173 1.30503 1.02456 3.04661 -1.08865 -1.09235 0.92970 3.07763 3.11846 -1.14267 1.00525 3.04259 -1.15919 0.92252 -1.12390 0.95751 3.03922 0.94610 3.02751 -1.17396 -0.89209 1.14753 -3.02075 -2.92232 -0.88271 1.23220 1.22863 -3.01494 -0.90003 -0.83473 -2.94476 1.25243 -2.87815 1.29501 -0.79099 1.29943 -0.81060 -2.89660 -0.98680 1.10504 -3.10011 1.08601 -3.10534 -1.02730 -3.10196 -1.01013 1.06791 -0.50976 2.66684 -2.67911 0.49748 1.58089 -1.52570 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 0.00004 0.00006 0.00000 0.00001 0.00001 -0.00005 -0.00002 0.00002 0.00001 -0.00011 0.00011 -0.00001 0.00001 0.00003 -0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00004 0.00007 0.00004 0.00001 -0.00007 0.00000 0.00000 -0.00004 0.00001 0.00005 -0.00001 -0.00003 0.00007 0.00002 0.00003 0.00013 -0.00021 -0.00002 0.00000 0.00007 0.00000 0.00002 -0.00008 -0.00004 0.00000 -0.00010 0.00002 -0.00003 0.00014 0.00001 0.00000 0.00001 0.00001 -0.00007 0.00004 0.00000 0.00006 -0.00006 0.00106 0.00101 0.00100 -0.00047 -0.00048 -0.00048 0.00002 0.00001 0.00001 -0.00036 -0.00035 -0.00027 -0.00044 -0.00043 -0.00047 -0.00037 -0.00036 -0.00039 -0.00042 -0.00042 -0.00045 -0.00045 -0.00044 -0.00041 -0.00041 -0.00040 -0.00037 -0.00047 -0.00047 -0.00043 0.00191 0.00192 0.00198 0.00187 0.00189 0.00194 0.00186 0.00187 0.00193 0.00223 0.00236 0.00226 0.00218 0.00231 0.00221 0.00219 0.00232 0.00222 0.00035 0.00032 0.00032 0.00033 0.00030 0.00029 0.00032 0.00029 0.00028 0.00119 0.00124 0.00115 0.00120 0.00118 0.00124 -0.00003 0.00001 0.00005 -0.00001 0.00003 0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00002 0.00003 -0.00003 0.00003 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00005 -0.00002 0.00003 0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00007 0.00007 -0.00002 -0.00002 -0.00001 -0.00004 0.00001 0.00000 0.00006 0.00002 -0.00001 -0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00004 -0.00002 0.00003 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00004 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00005 0.00000 -0.00003 -0.00019 -0.00014 -0.00015 -0.00013 -0.00009 -0.00014 0.00006 0.00003 0.00007 -0.00055 -0.00060 -0.00055 -0.00053 -0.00058 -0.00053 -0.00056 -0.00061 -0.00055 -0.00035 -0.00038 -0.00037 -0.00028 -0.00030 -0.00029 -0.00033 -0.00036 -0.00035 0.00001 0.00004 0.00003 0.00002 0.00004 0.00004 -0.00001 0.00002 0.00001 0.00005 0.00006 0.00007 0.00001 0.00002 0.00003 0.00002 0.00003 0.00005 0.00041 0.00038 0.00038 0.00039 0.00036 0.00036 0.00040 0.00037 0.00037 0.00058 0.00042 0.00060 0.00044 0.00061 0.00045 -0.00004 0.00001 0.00005 -0.00002 0.00000 0.00005 -0.00002 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 0.00005 -0.00001 0.00002 0.00006 -0.00005 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00006 0.00012 -0.00002 0.00004 0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00018 0.00018 -0.00003 -0.00001 0.00002 -0.00007 -0.00003 0.00001 0.00007 0.00002 -0.00005 0.00004 0.00008 -0.00002 -0.00006 -0.00001 0.00001 -0.00008 -0.00001 0.00007 0.00002 0.00000 0.00006 0.00002 0.00002 0.00015 -0.00024 -0.00005 0.00004 0.00008 0.00000 0.00005 -0.00012 -0.00003 0.00004 -0.00012 0.00001 -0.00003 0.00014 -0.00002 0.00000 0.00002 0.00001 -0.00009 0.00006 -0.00001 0.00009 -0.00008 0.00112 0.00101 0.00097 -0.00066 -0.00061 -0.00064 -0.00010 -0.00008 -0.00013 -0.00030 -0.00032 -0.00020 -0.00099 -0.00103 -0.00102 -0.00090 -0.00094 -0.00092 -0.00098 -0.00102 -0.00101 -0.00080 -0.00082 -0.00078 -0.00068 -0.00070 -0.00066 -0.00080 -0.00082 -0.00078 0.00192 0.00196 0.00201 0.00189 0.00193 0.00198 0.00185 0.00189 0.00194 0.00227 0.00241 0.00233 0.00218 0.00232 0.00224 0.00221 0.00235 0.00227 0.00076 0.00070 0.00070 0.00072 0.00066 0.00066 0.00071 0.00065 0.00065 0.00177 0.00166 0.00175 0.00164 0.00179 0.00168 2.68188 2.66630 2.68561 2.66715 2.67055 2.64163 2.64463 2.63581 2.66441 2.66343 2.68657 2.63928 2.64846 2.64061 2.62868 2.65110 2.64423 2.65789 2.72628 2.66717 2.66481 2.72636 2.29749 2.97477 2.97925 2.97110 2.97362 2.96897 2.95584 2.15081 2.10281 1.96928 1.87753 1.87281 1.86083 1.86550 2.02095 1.85260 1.94551 1.88857 1.95321 1.92967 1.89343 1.85896 1.96203 1.89772 1.96047 1.92128 1.86316 1.89388 1.90152 1.93501 1.89011 1.89889 1.94326 1.89086 1.89548 1.88500 1.87135 1.88892 2.02848 1.94660 1.88377 1.92544 1.82166 1.94091 1.94256 1.89469 1.88920 1.94235 1.89261 1.93375 1.91002 1.89851 1.90290 1.93735 1.89173 1.90402 1.92853 2.15720 1.91653 2.20890 -0.02602 2.03129 -2.08052 -1.03307 1.06333 -3.11244 1.36837 -0.70340 -2.83708 -0.85253 -2.88204 1.30483 1.02356 3.04557 -1.08967 -1.09325 0.92876 3.07670 3.11748 -1.14370 1.00425 3.04178 -1.16001 0.92174 -1.12459 0.95680 3.03856 0.94530 3.02669 -1.17474 -0.89017 1.14949 -3.01874 -2.92043 -0.88077 1.23418 1.23048 -3.01305 -0.89809 -0.83246 -2.94234 1.25476 -2.87597 1.29733 -0.78875 1.30164 -0.80825 -2.89433 -0.98603 1.10574 -3.09941 1.08673 -3.10468 -1.02665 -3.10125 -1.00947 1.06856 -0.50799 2.66850 -2.67737 0.49912 1.58268 -1.52401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.013568 0.002421 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.815584e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 20 20 21 22 22 24 26 27 27 22 23 23 24 24 25 25 25 26 26 27 28 28 28 29 29 29 30 22 24 23 27 30 23 25 26 28 29 30 1.4192 1.4109 1.4211 1.4114 1.4132 1.3979 1.3995 1.3948 1.41 1.4094 1.4217 1.3967 1.4015 1.3974 1.391 1.4029 1.3993 1.4065 1.4427 1.4114 1.4102 1.4427 1.2158 1.5742 1.5765 1.5722 1.5735 1.5711 1.5641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 23 1 1 1 19 19 23 2 2 2 3 3 20 4 4 4 5 5 19 6 6 6 7 7 8 9 9 9 10 10 24 11 11 11 20 20 29 12 12 12 13 13 14 15 15 15 16 16 17 18 18 21 19 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 24 27 19 23 25 23 25 25 3 20 22 20 22 22 5 19 26 19 26 26 7 8 22 8 22 22 10 24 28 24 28 28 20 29 30 29 30 30 13 14 26 14 26 26 16 17 27 17 27 27 21 27 27 123.2312 120.4839 112.831 107.5746 107.3027 106.6283 106.875 115.7935 106.1469 111.4686 108.2112 111.9122 110.5613 108.4812 106.5096 112.4186 108.7291 112.3224 110.0825 106.7548 108.5121 108.948 110.8726 108.2962 108.7943 111.3395 108.3381 108.5992 108.0009 107.2193 108.2185 116.2372 111.5347 107.9299 110.3152 104.3737 111.2029 111.3074 108.5596 108.2408 111.2957 108.438 110.7974 109.4281 108.7775 109.0282 111.0005 108.3874 109.0972 110.4928 123.5987 109.804 126.5655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 22 22 22 27 27 27 23 23 23 1 1 1 19 19 19 25 25 25 1 1 1 19 19 19 23 23 23 4 4 4 5 5 5 19 19 19 9 9 9 10 10 10 24 24 24 11 11 11 20 20 20 30 30 30 11 11 20 20 29 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 22 22 22 24 24 24 23 23 23 27 27 27 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 1 23 25 4 5 26 2 3 22 11 29 30 2 3 20 2 3 20 2 3 20 6 7 8 6 7 8 6 7 8 9 10 28 9 10 28 9 10 28 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 21 18 21 18 -1.555 116.3265 -119.2609 -59.1529 60.9596 -178.2929 78.4075 -40.2974 -162.5454 -48.8296 -165.1107 74.7725 58.7027 174.5576 -62.3752 -62.587 53.2679 176.335 178.6747 -65.4705 57.5967 174.3273 -66.4168 52.8563 -64.3948 54.8611 174.1343 54.2077 173.4636 -67.2632 -51.1128 65.7486 -173.0761 -167.4368 -50.5753 70.6 70.3953 -172.7433 -51.568 -47.8265 -168.7222 71.7588 -164.9059 74.1984 -45.3206 74.452 -46.4437 -165.9627 -56.5392 63.3143 -177.6232 62.2238 -177.9227 -58.8601 -177.7295 -57.876 61.1865 -29.2071 152.7985 -153.5019 28.5038 90.5783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 498.06575759999964 AuxInfo=1/0/N:30,27,26,22,29,28,25,24,23,18,11,9,10,1,15,16,17,12,13,14,6,7,8,4,5,2,3,21,20,19/E:(12,13)(15,16,17)(18,19,20)(21,22,23)(24,25)(26,27)/CRV:1.3,28.1/rA:30FFFFFFFFFFFFFFFFFFOOO1CCCCCCCCC3/rB:;;;;;;;;;;;;;;;;;;;;s1s19;s2s3s20s22;s4s5s19;s6s7s8s22;s9s10s24;s11s20;s12s13s14s26;s15s16s17s27;s18s21s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.731702 0.000000 3.520249 2.187629 0.000000 2.449411 2.893116 4.290476 0.000000 2.503648 4.326669 4.898950 2.189415 0.000000 3.528070 4.161289 2.652204 4.913658 4.257990 0.000000 2.747756 4.718755 4.153374 4.308720 2.875158 2.179664 0.000000 2.750761 4.182701 3.451398 4.992152 4.378095 2.181083 2.176437 0.000000 4.601172 4.121133 4.681850 2.712800 3.511301 5.329575 5.337083 6.402038 0.000000 4.700348 5.286226 6.134129 2.705961 2.736214 6.168354 5.355165 6.825221 2.177444 0.000000 4.433568 2.303743 2.877566 5.143321 6.485634 5.206353 6.226392 4.918199 6.261572 7.581559 0.000000 4.834134 5.166564 4.601692 4.189459 3.472328 3.892463 3.990259 5.523518 2.771887 3.525190 7.120252 0.000000 4.899178 6.113280 6.054872 4.159609 2.655070 4.962353 3.990679 5.984382 3.516460 2.760284 8.282479 2.179362 0.000000 6.129919 6.460266 6.428367 4.709903 4.154083 6.005939 5.687168 7.401918 2.736116 2.721381 8.601852 2.182155 2.180969 0.000000 4.418875 3.769868 4.767360 5.770337 6.853431 6.218194 6.524139 4.915057 7.775595 8.468733 2.721624 8.580441 9.185650 9.999941 0.000000 6.039250 4.790869 5.099670 7.361044 8.453138 6.816708 7.702756 5.835377 8.897426 9.976079 2.762797 9.521651 10.511682 11.136157 2.180618 0.000000 4.982051 4.755832 4.775409 6.897159 7.456447 5.653873 6.237038 4.186723 8.687996 9.463966 3.520679 8.831455 9.569451 10.577962 2.180295 2.183166 0.000000 6.269728 4.543035 3.643491 7.375263 8.280179 5.529225 7.166223 5.522426 8.031003 9.577917 2.711077 8.183761 9.687542 9.999988 4.404025 3.048320 3.790682 0.000000 2.290001 2.725392 2.758221 2.258641 2.268218 2.800950 2.795938 3.598828 2.804307 3.590970 4.799252 2.707198 3.492924 4.219133 5.920422 7.069716 6.362171 6.322423 0.000000 2.785755 2.273131 2.259870 4.449919 5.077306 3.487078 4.205647 2.680334 5.962508 6.879709 2.271957 6.135883 7.005483 7.843627 2.769180 3.581239 2.769014 3.576366 3.650301 0.000000 5.277030 4.518457 3.151095 6.934976 7.276260 3.980688 5.557758 3.726566 7.808624 9.062048 3.482587 7.363877 8.661873 9.378265 4.426060 3.749896 3.096236 2.188479 5.524373 2.761719 0.000000 1.362202 2.351699 2.357959 2.782396 2.793836 2.370074 2.367527 2.371750 4.133981 4.749844 4.061603 3.974624 4.586101 5.606840 4.769559 5.968036 5.024159 5.534688 1.430704 2.428019 4.505590 0.000000 2.335010 1.356062 1.356178 3.413727 4.152026 2.935611 3.723703 2.940528 4.577061 5.657862 2.587499 4.843756 5.852401 6.493898 3.841616 4.710977 4.185574 4.144319 2.383294 1.422283 3.535828 1.520698 0.000000 2.514387 3.378795 4.062135 1.355733 1.354943 4.072861 3.398680 4.546073 2.334226 2.339462 5.647451 2.953838 2.932064 3.723437 6.468471 7.905863 7.221788 7.513110 1.419748 4.618362 6.804222 2.412514 3.446018 0.000000 2.335539 3.711531 2.919433 4.121230 3.383851 1.350869 1.350826 1.350606 5.185130 5.667334 4.975432 4.175446 4.737589 6.064714 5.490585 6.477958 5.145543 5.816922 2.401066 2.969158 4.274624 1.516532 2.540823 3.431684 0.000000 4.024488 4.403891 4.918986 2.348359 2.344042 4.949205 4.460575 5.851723 1.358655 1.358461 6.670890 2.367040 2.352348 2.361620 7.806638 9.128866 8.603377 8.451416 2.420762 5.915351 7.893088 3.739196 4.610845 1.513192 4.613565 0.000000 4.108321 2.786814 2.770409 5.446164 6.377128 4.564460 5.580866 3.935370 6.772516 7.922323 1.360196 7.167752 8.239077 8.856198 2.358469 2.371168 2.363931 2.438533 4.784573 1.420538 2.422457 3.734980 2.401824 5.764571 4.294669 6.952256 0.000000 4.840496 5.425624 5.378539 3.712860 2.930229 4.811053 4.371459 6.078131 2.332371 2.332703 7.589184 1.349563 1.351213 1.350018 8.828102 10.015330 9.329414 9.009322 2.982608 6.629120 8.244343 4.321562 5.329651 2.546696 4.751624 1.508781 7.723203 0.000000 4.751795 3.877716 4.238210 6.274755 7.203126 5.715105 6.416469 4.576328 7.968124 8.896712 2.329184 8.466216 9.319583 10.093874 1.351777 1.350569 1.350871 3.215138 5.941424 2.378808 3.220685 4.749413 3.634138 6.756120 5.236866 8.056407 1.512084 8.916464 0.000000 5.125864 3.841810 2.906896 6.525177 7.229797 4.494046 5.967341 4.220411 7.455003 8.794969 2.372034 7.450799 8.770624 9.325107 3.661963 2.854846 2.840471 1.340888 5.414550 2.389990 1.221951 4.447596 3.174074 6.606317 4.627732 7.683310 1.505238 8.229150 2.462868 0.000000 0.3344952 0.0851791 0.0824025 -24.36212 -24.36165 -24.36163 -24.35991 -24.35988 -24.35968 -24.35954 -24.35804 -24.35784 -24.35760 -24.35744 -24.35664 -24.35586 -18.90196 -18.90060 -18.85283 -10.21750 -10.21234 -10.21139 -10.21048 -10.20732 -10.16530 -10.16238 -10.16067 -10.13221 -1.29347 -1.29241 -1.28877 -1.27719 -1.27309 -1.24942 -1.23715 -1.23312 -1.21931 -1.19718 -1.19685 -1.19650 -1.19156 -1.19141 -1.18877 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10.1555 10.0650 6.3291 3.8458 2.3999 3.4490 4.3955 -10235.9444 -1621.5163 -1231.7917 -38.4894 -24.0929 -40.3052 -10.7237 -14.6636 -2.6394 -2029.0477 -1953.9830 -483.2457 -1.9680 -14.6336 -8.7537 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 0 498.06575759999964 AuxInfo=1/0/N:30,27,26,22,29,28,25,24,23,18,11,9,10,1,15,16,17,12,13,14,6,7,8,4,5,2,3,21,20,19/E:(12,13)(15,16,17)(18,19,20)(21,22,23)(24,25)(26,27)/CRV:1.3,28.1/rA:30FFFFFFFFFFFFFFFFFFOOO1CCCCCCCCC3/rB:;;;;;;;;;;;;;;;;;;;;s1s19;s2s3s20s22;s4s5s19;s6s7s8s22;s9s10s24;s11s20;s12s13s14s26;s15s16s17s27;s18s21s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.777457 0.000000 3.666663 2.263989 0.000000 2.841234 2.985467 4.337772 0.000000 2.841971 4.465033 5.064841 2.263366 0.000000 3.646592 4.323789 2.823865 5.149492 4.542936 0.000000 2.855687 4.839496 4.331030 4.497039 3.059507 2.270432 0.000000 2.771113 4.388734 3.817392 5.318084 4.663882 2.272838 2.264888 0.000000 4.872097 4.129953 4.386528 2.730540 3.646326 5.339112 5.376254 6.531815 0.000000 5.091769 5.453534 6.014628 2.843827 2.725562 6.166957 5.322116 6.980983 2.285830 0.000000 4.829320 2.882031 3.077854 5.861168 7.126346 5.318573 6.549603 5.147831 6.678197 8.266362 0.000000 5.185216 5.132625 4.183563 4.396476 3.984081 3.826829 4.203255 5.658614 2.735163 3.634198 7.184466 0.000000 4.980208 5.986983 5.557674 4.314985 2.840625 4.427009 3.560040 5.644322 3.639346 2.977016 8.378378 2.271763 0.000000 6.428114 6.578787 6.185113 4.850844 4.289369 5.881694 5.591325 7.422542 2.923913 2.681999 9.005507 2.263869 2.270583 0.000000 4.674447 4.179218 4.930439 6.580801 7.470289 6.122753 6.677314 4.832725 8.266227 9.280242 2.804575 8.725272 9.306211 10.437128 0.000000 6.223863 5.306398 5.194498 8.089413 8.921593 6.433540 7.618545 5.583777 9.227813 10.581657 2.840132 9.294947 10.251031 11.272508 2.271408 0.000000 4.852940 4.991036 4.788317 7.273263 7.578566 5.068505 5.875454 3.671542 8.670122 9.645038 3.651572 8.401010 8.947901 10.342305 2.272046 2.272550 0.000000 6.376514 4.847877 3.640370 7.668484 8.494460 5.237992 7.111326 5.559555 7.877890 9.632962 2.621298 7.558950 9.043049 9.686792 4.448749 3.034906 3.953799 0.000000 2.384198 2.810024 2.768051 2.345959 2.346127 2.875809 2.745845 3.664265 2.880850 3.604308 5.233143 2.849471 3.222865 4.277237 6.212480 7.234977 6.188721 6.319095 0.000000 2.818207 2.331463 2.346052 4.711670 5.337585 3.462865 4.317573 2.834537 5.932031 7.054522 2.368212 5.981475 6.698803 7.820442 2.800382 3.621762 2.762042 3.648609 3.648867 0.000000 5.193424 4.656594 3.022009 6.970647 7.192111 3.294549 5.205364 3.614849 7.310057 8.711917 3.575832 6.406189 7.554651 8.612952 4.594276 3.800107 3.234232 2.312748 5.164827 2.889909 0.000000 1.419209 2.420130 2.463542 3.008838 3.022342 2.451504 2.421916 2.455893 4.212737 4.890012 4.404006 4.084799 4.355597 5.680499 4.952092 6.037836 4.808562 5.541816 1.442688 2.423622 4.255178 0.000000 2.416882 1.410940 1.421137 3.596238 4.373971 3.027304 3.853865 3.152956 4.530089 5.772521 2.879562 4.722759 5.572613 6.494112 4.016919 4.858369 4.154461 4.204171 2.420565 1.410167 3.460717 1.574172 0.000000 2.769969 3.433123 4.024874 1.411408 1.413196 4.182898 3.436261 4.700522 2.423611 2.402154 6.189555 3.225438 2.968289 3.847381 6.998221 8.293049 7.250348 7.577406 1.411395 4.713815 6.538772 2.511003 3.515568 0.000000 2.414651 3.861494 3.135407 4.383982 3.652325 1.397865 1.399488 1.394826 5.258936 5.743538 5.222706 4.277228 4.339072 6.037173 5.518920 6.295887 4.694434 5.724437 2.426375 3.016257 3.884280 1.576537 2.668940 3.544034 0.000000 4.312840 4.443274 4.682616 2.426713 2.448427 4.903900 4.427134 5.939396 1.409964 1.409445 7.136317 2.454168 2.450731 2.427191 8.334368 9.445155 8.551248 8.315590 2.396506 5.925678 7.376291 3.795374 4.593408 1.572207 4.636840 0.000000 4.244711 3.111444 2.815201 5.893994 6.721328 4.359141 5.610155 3.935442 6.847912 8.235559 1.421699 6.900408 7.907186 8.850676 2.443321 2.424598 2.442489 2.432174 4.864568 1.442713 2.488054 3.780401 2.476721 5.975774 4.242526 7.053072 0.000000 5.091225 5.418495 5.008367 3.863720 3.176272 4.588693 4.263321 6.037254 2.415607 2.418510 7.841812 1.396676 1.401482 1.397360 9.129673 9.996711 8.979484 8.566384 2.932793 6.497297 7.383925 4.306762 5.210061 2.671163 4.653645 1.573507 7.585191 0.000000 4.850001 4.258115 4.324116 6.869625 7.588420 5.387706 6.341528 4.342808 8.195273 9.378735 2.421761 8.276225 9.044865 10.182748 1.391027 1.402866 1.399292 3.279180 6.030445 2.382273 3.338096 4.760550 3.723013 7.045604 5.059048 8.283492 1.571120 8.868544 0.000000 5.161221 4.105339 2.840079 6.762905 7.352329 4.030735 5.788824 4.155307 7.219240 8.754863 2.451913 6.762513 8.004089 8.900273 3.814552 2.928896 2.985628 1.406490 5.276549 2.481991 1.215769 4.345995 3.176708 6.571306 4.397558 7.449416 1.564145 7.683078 2.588611 0.000000 0.3107303 0.0836710 0.0829349 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= 280 280 280 280 280 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 16290 NPrTT= 89040 LenC2= 12228 LenP2D= 37778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.43D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 281 281 281 281 281 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2362.81903321366 -2362.48375879305 0.335274420605 -2363.24524270659 -0.761483913539 -2363.14380294602 0.101439760575 -2363.34050663349 -0.196703687468 -2363.42835392803 -0.087847294549 -2363.42900138169 -0.000647453651 -2363.42928468233 -0.000283300647 -2363.42930019037 -0.000015508038 -2363.42938804851 -0.000087858134 -2363.42938922942 -0.000001180920 -2363.42938914061 0.000000088818 -2363.42939023259 -0.000001091988 -2363.42939047754 -0.000000244944 -2363.42939048059 -0.000000003046 -2363.42939048098 -0.000000000395 -2363.42939048101 -0.000000000033 -2363.42939048 17 2.357304816890e+03 -1.345165426662e+04 4.807039214194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292210 IEndB= 292210 NGot= 939524096 MDV= 939338827 LenX= 939338827 LenY= 939248386 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.40440529e-02 3.62068927e-01 2.09320428e-02 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 6 6 6 6 6 6 6 6 6 -0.013361340 0.011282141 0.046034107 0.022962116 0.040782345 0.002153691 0.002771054 -0.016258705 -0.050161093 -0.009356911 0.045954251 0.010942993 0.019040438 -0.022054081 0.041358714 0.001890203 -0.016512722 -0.042388677 0.036839712 -0.009802881 0.023446932 -0.037116684 -0.008535485 0.022689771 -0.015077823 0.022928818 -0.039777946 0.026607828 0.020696672 0.030832298 -0.007343338 0.045306232 -0.028493995 -0.027391794 -0.023172153 -0.028796640 0.014595541 -0.024639770 0.037926618 0.033765290 0.017517576 -0.021963739 0.017601404 0.029605176 0.026471449 -0.034446119 0.016037619 -0.026524660 -0.009247510 -0.040775929 0.018659776 -0.020884997 0.036934174 -0.032102969 0.007951817 -0.004186016 -0.019516553 0.009893468 -0.007031575 0.024117337 0.007177088 -0.009386532 0.012682847 0.003757822 -0.001500088 -0.011675179 -0.022697779 -0.005738258 0.016486556 -0.018518848 -0.013136383 -0.014863437 0.000318205 -0.003374203 -0.001557095 -0.007457851 -0.006972330 -0.007370417 0.000541579 -0.017384139 -0.003036079 0.001803500 -0.003976261 0.000215912 0.007308483 0.000103306 0.014347449 0.008075444 -0.052710801 -0.000137969 0.052710801 0.023031712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2363.50066926980 -2363.50157868869 -0.000909418893 -2363.50157964641 -0.000000957719 -2363.50158251843 -0.000002872020 -2363.50168308778 -0.000100569348 -2363.50168068234 0.000002405441 -2363.50168434526 -0.000003662922 -2363.50168472793 -0.000000382668 -2363.50168478526 -0.000000057335 -2363.50168478601 -0.000000000748 -2363.50168478615 -0.000000000139 -2363.50168478616 -0.000000000013 -2363.50168479 12 2.354175605267e+03 -1.327497717238e+04 4.721291944765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292210 IEndB= 292210 NGot= 939524096 MDV= 939338827 LenX= 939338827 LenY= 939248386 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -24.370745 -24.369568 -24.367014 -24.366676 -24.366652 -24.363039 -24.362821 -24.362816 -24.361623 -24.360459 -24.359334 -24.358186 -24.357717 -24.357675 -24.357413 -24.355542 -24.355316 -24.354703 -18.917943 -18.913945 -18.876080 -10.224938 -10.221318 -10.217290 -10.215954 -10.211501 -10.175387 -10.171097 -10.170914 -10.145921 -1.260559 -1.257801 -1.254263 -1.241303 -1.234168 -1.214562 -1.206306 -1.204406 -1.187495 -1.180481 -1.179231 -1.176861 -1.175470 -1.175234 -1.173680 -1.171163 -1.166767 -1.162218 -1.096632 -1.089581 -1.074676 -0.851965 -0.822426 -0.784870 -0.726963 -0.720351 -0.696657 -0.675354 -0.643309 -0.635451 -0.622179 -0.607862 -0.606566 -0.605326 -0.595098 -0.590178 -0.588500 -0.580607 -0.579417 -0.570853 -0.568372 -0.567480 -0.562091 -0.561026 -0.555031 -0.552154 -0.539551 -0.496109 -0.490180 -0.483378 -0.475608 -0.455193 -0.452683 -0.449773 -0.448553 -0.446895 -0.443915 -0.443652 -0.442570 -0.441481 -0.440065 -0.438304 -0.435380 -0.429436 -0.427050 -0.425232 -0.424171 -0.421722 -0.420846 -0.419699 -0.418858 -0.416421 -0.413162 -0.411329 -0.407081 -0.404366 -0.403737 -0.402449 -0.400858 -0.400694 -0.399900 -0.397725 -0.395412 -0.394532 -0.392670 -0.389081 -0.373535 -0.366511 -0.358120 -0.335405 -0.165837 -0.111613 -0.091762 -0.080785 -0.074305 -0.060912 -0.035469 -0.030543 -0.016288 -0.013601 -0.010300 -0.006122 -0.004925 0.001584 0.003394 0.019248 0.030612 0.035915 0.041029 0.044265 0.061187 0.076060 0.085927 0.099451 0.111009 0.119927 0.129555 0.145482 0.152305 0.166070 0.189590 0.191325 0.202582 0.208775 0.215687 0.229667 0.235623 0.238704 0.246200 0.256601 0.268466 0.270967 0.277176 0.294915 0.308762 0.321029 0.330304 0.353394 0.362057 0.367284 0.373797 0.380706 0.404605 0.415768 0.420798 0.429087 0.462662 0.467122 0.496810 0.533784 0.553886 0.580919 0.602497 0.627019 0.642713 0.657893 0.665018 0.675650 0.687913 0.697024 0.702055 0.715380 0.717945 0.726682 0.729988 0.738379 0.739989 0.748916 0.751775 0.760914 0.772594 0.787903 0.799498 0.801828 0.809106 0.824739 0.837203 0.846306 0.862545 0.874449 0.887740 0.897195 0.899886 0.913941 0.921344 0.926002 0.927496 0.957779 0.962033 0.963908 0.971555 0.982309 0.989006 0.999023 1.000453 1.018083 1.020060 1.027583 1.034262 1.043037 1.049652 1.055771 1.069826 1.074109 1.086507 1.090603 1.098225 1.100473 1.112417 1.115957 1.134575 1.150151 1.162906 1.184912 1.198181 1.221856 1.248593 1.271030 1.296203 1.588448 1.665227 1.697623 1.767174 1.788654 1.805129 1.827335 1.836834 1.855353 1.868698 1.875023 1.899810 1.920887 1.953050 1.963574 2.012058 2.050868 2.106505 2.110533 2.129251 2.173850 22.126762 22.164264 22.196768 22.283392 22.314627 22.330351 22.373701 22.380474 22.398554 41.421377 41.469055 41.485515 52.850166 52.859924 52.862310 52.877684 52.879074 52.882795 52.895338 52.909341 52.915978 52.920396 52.931712 52.933545 52.946970 52.961447 52.980875 52.990326 53.001267 53.005254 37.166129 37.166177 37.166084 37.166238 37.166401 37.166130 37.166135 37.166449 37.166113 37.165930 37.166278 37.166310 37.166523 37.166531 37.166277 37.166065 37.166063 37.167133 29.113469 29.113536 29.115864 15.964275 15.964600 15.963712 15.964954 15.964522 15.959768 15.960472 15.960288 15.956507 3.238546 3.213324 3.216173 3.233662 3.272354 3.494017 3.573336 3.542928 3.631866 3.855461 3.855490 3.852782 3.849601 3.797881 3.876860 3.859998 3.879366 3.929711 2.888124 2.930461 2.961386 2.193101 2.207273 2.366321 2.438187 2.564126 2.462245 2.523924 2.727301 2.794747 2.438755 2.373152 2.417653 2.372407 2.539200 2.559463 2.631757 2.756150 2.749272 2.830827 2.836740 2.760851 2.782407 2.757773 2.739700 2.694147 2.996464 2.341574 2.566984 2.753530 2.750021 2.978022 3.039476 3.104335 3.135614 3.118531 3.132680 3.117032 3.123406 3.140046 3.162619 3.082156 3.205443 3.141057 3.157204 3.199906 3.260907 3.282034 3.247997 3.316989 3.224412 3.244704 3.295799 3.333406 3.429255 3.375241 3.280032 3.399475 3.288639 3.469747 3.399638 3.348343 3.301207 3.299956 3.481483 3.074389 3.026053 3.209971 3.026215 2.760068 2.604729 3.185933 3.292209 3.316301 3.357575 3.411356 3.515104 3.642397 3.953709 4.128545 4.043731 4.011139 4.031726 3.828188 3.798965 3.738221 3.624423 3.594032 3.858135 3.634519 3.040037 3.180279 3.430334 3.430045 3.221390 3.165865 3.264159 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0.000005399 498.06575759999964 AuxInfo=1/0/N:30,27,26,22,29,28,25,24,23,18,11,9,10,1,15,16,17,12,13,14,6,7,8,4,5,2,3,21,20,19/E:(12,13)(15,16,17)(18,19,20)(21,22,23)(24,25)(26,27)/CRV:1.3,28.1/rA:30FFFFFFFFFFFFFFFFFFOOO1CCCCCCCCC3/rB:;;;;;;;;;;;;;;;;;;;;s1s19;s2s3s20s22;s4s5s19;s6s7s8s22;s9s10s24;s11s20;s12s13s14s26;s15s16s17s27;s18s21s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000102863 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9F18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 498.06575759999964 0 1 AuxInfo=1/0/N:30,27,26,22,29,28,25,24,23,18,11,9,10,1,15,16,17,12,13,14,6,7,8,4,5,2,3,21,20,19/E:(12,13)(15,16,17)(18,19,20)(21,22,23)(24,25)(26,27)/CRV:1.3,28.1/rA:30FFFFFFFFFFFFFFFFFFOOO1CCCCCCCCC3/rB:;;;;;;;;;;;;;;;;;;;;s1s19;s2s3s20s22;s4s5s19;s6s7s8s22;s9s10s24;s11s20;s12s13s14s26;s15s16s17s27;s18s21s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3555.inp" -scrdir="/scratch/" chk=000102863-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 000102863 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000137 0.000039 0.117206 0.031665 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.008616e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3836.0079931605 300 720 300 120 120 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 30 30 30 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 0 498.06575759999964 AuxInfo=1/0/N:30,27,26,22,29,28,25,24,23,18,11,9,10,1,15,16,17,12,13,14,6,7,8,4,5,2,3,21,20,19/E:(12,13)(15,16,17)(18,19,20)(21,22,23)(24,25)(26,27)/CRV:1.3,28.1/rA:30FFFFFFFFFFFFFFFFFFOOO1CCCCCCCCC3/rB:;;;;;;;;;;;;;;;;;;;;s1s19;s2s3s20s22;s4s5s19;s6s7s8s22;s9s10s24;s11s20;s12s13s14s26;s15s16s17s27;s18s21s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.777457 0.000000 3.666662 2.263988 0.000000 2.841235 2.985468 4.337772 0.000000 2.841971 4.465032 5.064841 2.263366 0.000000 3.646592 4.323789 2.823866 5.149492 4.542936 0.000000 2.855688 4.839496 4.331030 4.497040 3.059508 2.270432 0.000000 2.771113 4.388734 3.817393 5.318085 4.663883 2.272838 2.264888 0.000000 4.872098 4.129953 4.386528 2.730539 3.646326 5.339112 5.376254 6.531816 0.000000 5.091770 5.453534 6.014628 2.843827 2.725562 6.166956 5.322116 6.980983 2.285830 0.000000 4.829320 2.882031 3.077853 5.861169 7.126346 5.318573 6.549604 5.147831 6.678197 8.266363 0.000000 5.185216 5.132625 4.183563 4.396476 3.984082 3.826828 4.203255 5.658614 2.735163 3.634198 7.184466 0.000000 4.980208 5.986982 5.557673 4.314985 2.840625 4.427008 3.560039 5.644322 3.639346 2.977016 8.378378 2.271762 0.000000 6.428114 6.578787 6.185113 4.850844 4.289369 5.881693 5.591325 7.422541 2.923913 2.681999 9.005506 2.263869 2.270583 0.000000 4.674447 4.179218 4.930439 6.580801 7.470289 6.122753 6.677314 4.832725 8.266227 9.280242 2.804575 8.725271 9.306210 10.437128 0.000000 6.223863 5.306398 5.194499 8.089414 8.921593 6.433540 7.618546 5.583777 9.227813 10.581657 2.840132 9.294947 10.251031 11.272508 2.271408 0.000000 4.852940 4.991037 4.788318 7.273264 7.578566 5.068506 5.875455 3.671542 8.670122 9.645039 3.651572 8.401010 8.947901 10.342305 2.272046 2.272550 0.000000 6.376514 4.847877 3.640370 7.668484 8.494459 5.237992 7.111327 5.559554 7.877890 9.632962 2.621297 7.558950 9.043048 9.686792 4.448748 3.034905 3.953799 0.000000 2.384198 2.810024 2.768051 2.345959 2.346127 2.875810 2.745846 3.664266 2.880850 3.604308 5.233143 2.849471 3.222865 4.277236 6.212480 7.234977 6.188722 6.319095 0.000000 2.818207 2.331463 2.346052 4.711670 5.337584 3.462865 4.317574 2.834537 5.932031 7.054522 2.368212 5.981474 6.698802 7.820441 2.800382 3.621763 2.762042 3.648609 3.648867 0.000000 5.193424 4.656594 3.022010 6.970648 7.192111 3.294550 5.205365 3.614849 7.310057 8.711917 3.575831 6.406189 7.554651 8.612952 4.594276 3.800107 3.234233 2.312747 5.164828 2.889910 0.000000 1.419209 2.420129 2.463542 3.008838 3.022342 2.451504 2.421917 2.455893 4.212737 4.890012 4.404005 4.084798 4.355597 5.680498 4.952092 6.037837 4.808562 5.541815 1.442688 2.423621 4.255178 0.000000 2.416882 1.410940 1.421137 3.596238 4.373971 3.027304 3.853865 3.152956 4.530089 5.772521 2.879563 4.722759 5.572612 6.494111 4.016919 4.858370 4.154462 4.204171 2.420565 1.410167 3.460717 1.574172 0.000000 2.769969 3.433122 4.024873 1.411408 1.413196 4.182897 3.436261 4.700522 2.423611 2.402154 6.189555 3.225437 2.968288 3.847380 6.998221 8.293049 7.250348 7.577405 1.411394 4.713815 6.538772 2.511003 3.515567 0.000000 2.414651 3.861493 3.135407 4.383983 3.652326 1.397864 1.399489 1.394826 5.258936 5.743538 5.222705 4.277228 4.339072 6.037172 5.518920 6.295887 4.694434 5.724436 2.426376 3.016256 3.884279 1.576537 2.668940 3.544034 0.000000 4.312840 4.443273 4.682615 2.426713 2.448427 4.903900 4.427134 5.939395 1.409965 1.409445 7.136317 2.454168 2.450731 2.427191 8.334367 9.445155 8.551248 8.315590 2.396505 5.925677 7.376291 3.795373 4.593407 1.572207 4.636840 0.000000 4.244711 3.111443 2.815201 5.893994 6.721328 4.359142 5.610156 3.935442 6.847912 8.235560 1.421699 6.900408 7.907186 8.850676 2.443321 2.424598 2.442490 2.432173 4.864568 1.442713 2.488054 3.780401 2.476721 5.975773 4.242526 7.053071 0.000000 5.091225 5.418494 5.008366 3.863719 3.176272 4.588692 4.263321 6.037254 2.415607 2.418510 7.841812 1.396676 1.401481 1.397360 9.129673 9.996711 8.979484 8.566384 2.932793 6.497296 7.383925 4.306761 5.210061 2.671162 4.653644 1.573507 7.585190 0.000000 4.850001 4.258114 4.324116 6.869625 7.588420 5.387707 6.341529 4.342808 8.195272 9.378735 2.421761 8.276225 9.044865 10.182747 1.391027 1.402867 1.399292 3.279179 6.030445 2.382273 3.338096 4.760549 3.723013 7.045603 5.059048 8.283491 1.571120 8.868544 0.000000 5.161220 4.105339 2.840079 6.762905 7.352328 4.030735 5.788824 4.155306 7.219240 8.754863 2.451913 6.762513 8.004088 8.900273 3.814552 2.928896 2.985628 1.406490 5.276549 2.481991 1.215768 4.345995 3.176709 6.571306 4.397557 7.449416 1.564146 7.683078 2.588612 0.000000 C9F18O3 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 0 498.06575759999964 AuxInfo=1/0/N:30,27,26,22,29,28,25,24,23,18,11,9,10,1,15,16,17,12,13,14,6,7,8,4,5,2,3,21,20,19/E:(12,13)(15,16,17)(18,19,20)(21,22,23)(24,25)(26,27)/CRV:1.3,28.1/rA:30FFFFFFFFFFFFFFFFFFOOO1CCCCCCCCC3/rB:;;;;;;;;;;;;;;;;;;;;s1s19;s2s3s20s22;s4s5s19;s6s7s8s22;s9s10s24;s11s20;s12s13s14s26;s15s16s17s27;s18s21s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3107303 0.0836710 0.0829349 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= 16290 NPrTT= 89040 LenC2= 12228 LenP2D= 37778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.43D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 281 281 281 281 281 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2362.81646610226 -2362.37754184848 0.438924253786 -2363.36684655265 -0.989304704171 -2363.33255121930 0.034295333346 -2363.44676747051 -0.114216251203 -2363.50063174701 -0.053864276505 -2363.50133621081 -0.000704463795 -2363.50148643248 -0.000150221677 -2363.50149377899 -0.000007346503 -2363.50166441167 -0.000170632687 -2363.50166503739 -0.000000625715 -2363.50166498836 0.000000049030 -2363.50166576321 -0.000000774851 -2363.50166591627 -0.000000153063 -2363.50166591844 -0.000000002168 -2363.50166591892 -0.000000000475 -2363.50166591900 -0.000000000088 -2363.50166592 17 2.354175711397e+03 -1.327497735373e+04 4.721291983254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292690 IEndB= 292690 NGot= 939524096 MDV= 939338347 LenX= 939338347 LenY= 939247906 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.32D-14 1.08D-09 XBig12= 1.21D+02 3.55D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.32D-14 1.08D-09 XBig12= 8.44D+01 1.81D+00. 90 vectors produced by pass 2 Test12= 2.32D-14 1.08D-09 XBig12= 5.77D-01 1.05D-01. 90 vectors produced by pass 3 Test12= 2.32D-14 1.08D-09 XBig12= 1.32D-03 2.69D-03. 90 vectors produced by pass 4 Test12= 2.32D-14 1.08D-09 XBig12= 6.86D-07 6.29D-05. 42 vectors produced by pass 5 Test12= 2.32D-14 1.08D-09 XBig12= 2.23D-10 1.11D-06. 3 vectors produced by pass 6 Test12= 2.32D-14 1.08D-09 XBig12= 4.76D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 495 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.012 0.306 109.361 -5.930 0.164 106.873 195.564 11.838 206.604 -17.569 -7.715 197.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3865.900S 2017-07-30T12:43:51.000+02:00 -24.37074 -24.36958 -24.36702 -24.36668 -24.36665 -24.36304 -24.36282 -24.36281 -24.36160 -24.36046 -24.35933 -24.35818 -24.35772 -24.35766 -24.35741 -24.35554 -24.35531 -24.35471 -18.91794 -18.91395 -18.87611 -10.22494 -10.22130 -10.21729 -10.21595 -10.21150 -10.17537 -10.17110 -10.17091 -10.14594 -1.26056 -1.25780 -1.25426 -1.24130 -1.23417 -1.21456 -1.20631 -1.20441 -1.18750 -1.18049 -1.17923 -1.17686 -1.17546 -1.17523 -1.17368 -1.17116 -1.16676 -1.16222 -1.09663 -1.08959 -1.07469 -0.85196 -0.82243 -0.78487 -0.72696 -0.72035 -0.69666 -0.67535 -0.64331 -0.63545 -0.62218 -0.60786 -0.60656 -0.60532 -0.59510 -0.59018 -0.58850 -0.58061 -0.57942 -0.57085 -0.56837 -0.56748 -0.56209 -0.56103 -0.55503 -0.55215 -0.53955 -0.49612 -0.49019 -0.48337 -0.47561 -0.45519 -0.45269 -0.44977 -0.44855 -0.44689 -0.44391 -0.44365 -0.44257 -0.44148 -0.44007 -0.43831 -0.43538 -0.42944 -0.42705 -0.42523 -0.42417 -0.42172 -0.42084 -0.41970 -0.41885 -0.41642 -0.41316 -0.41133 -0.40708 -0.40437 -0.40374 -0.40245 -0.40086 -0.40069 -0.39990 -0.39772 -0.39541 -0.39453 -0.39267 -0.38909 -0.37354 -0.36651 -0.35812 -0.33542 -0.16585 -0.11160 -0.09175 -0.08078 -0.07430 -0.06090 -0.03547 -0.03055 -0.01628 -0.01360 -0.01030 -0.00612 -0.00493 0.00159 0.00340 0.01925 0.03061 0.03591 0.04103 0.04427 0.06116 0.07607 0.08593 0.09946 0.11102 0.11993 0.12956 0.14547 0.15230 0.16599 0.18958 0.19136 0.20259 0.20875 0.21569 0.22968 0.23561 0.23869 0.24619 0.25661 0.26845 0.27095 0.27716 0.29492 0.30878 0.32103 0.33033 0.35339 0.36206 0.36731 0.37380 0.38073 0.40463 0.41574 0.42081 0.42908 0.46271 0.46712 0.49680 0.53377 0.55390 0.58092 0.60250 0.62701 0.64272 0.65792 0.66501 0.67565 0.68791 0.69702 0.70206 0.71538 0.71796 0.72670 0.73000 0.73839 0.74000 0.74891 0.75179 0.76092 0.77259 0.78788 0.79950 0.80184 0.80911 0.82476 0.83721 0.84631 0.86253 0.87443 0.88774 0.89719 0.89989 0.91393 0.92134 0.92599 0.92747 0.95777 0.96204 0.96390 0.97156 0.98231 0.98900 0.99902 1.00044 1.01808 1.02007 1.02758 1.03428 1.04304 1.04965 1.05575 1.06983 1.07409 1.08650 1.09059 1.09823 1.10047 1.11243 1.11595 1.13455 1.15016 1.16289 1.18489 1.19820 1.22188 1.24858 1.27106 1.29622 1.58842 1.66519 1.69766 1.76717 1.78865 1.80514 1.82734 1.83681 1.85535 1.86871 1.87504 1.89982 1.92092 1.95305 1.96361 2.01207 2.05088 2.10651 2.11057 2.12926 2.17390 22.12677 22.16427 22.19677 22.28339 22.31463 22.33035 22.37370 22.38047 22.39857 41.42135 41.46906 41.48551 52.85016 52.85993 52.86231 52.87768 52.87908 52.88280 52.89533 52.90935 52.91598 52.92040 52.93172 52.93354 52.94698 52.96144 52.98088 52.99032 53.00127 53.00526 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 F F F F F F F F F F F F F F F F F F O O O C C C C C C C C C -0.103959 -0.105427 -0.128909 -0.118149 -0.116182 -0.118997 -0.116399 -0.112842 -0.121442 -0.123191 -0.115624 -0.123182 -0.129091 -0.121918 -0.109033 -0.122818 -0.120677 -0.129518 -0.272400 -0.248368 -0.092458 0.185082 0.369024 0.360663 0.387534 0.203981 0.216627 0.393969 0.373987 0.259719 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F F F F F F F F F F F F F F F F F F O O O C C C C C C C C C -0.103959 -0.105427 -0.128909 -0.118149 -0.116182 -0.118997 -0.116399 -0.112842 -0.121442 -0.123191 -0.115624 -0.123182 -0.129091 -0.121918 -0.109033 -0.122818 -0.120677 -0.129518 -0.272400 -0.248368 -0.092458 0.185082 0.369024 0.360663 0.387534 0.203981 0.216627 0.393969 0.373987 0.259719 0.00000 -3.26684078e-01 -2.66776181e-02 -5.89896895e-02 1.37011523e+02 3.06361315e-01 1.09361414e+02 -5.92967829e+00 1.63680893e-01 1.06873287e+02 -6.5542 -2.6455 -0.0003 0.0002 0.0005 3.5756 7.8182 15.8816 22.0393 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7599 15.8240 22.0075 25.2502 32.2921 35.0320 38.0278 46.9700 53.2538 63.0511 77.0745 87.1618 115.9294 137.3150 142.0172 163.1539 172.9448 192.4740 199.3404 206.6151 208.2748 217.1609 226.6623 238.8491 248.5068 267.2954 273.0502 281.7182 288.4072 298.1451 302.2676 311.9817 321.3005 331.7849 332.6610 393.9969 404.3189 441.7222 453.4054 460.7436 465.7154 474.5735 480.0190 486.6262 503.5709 514.8613 523.2464 549.2623 568.2248 574.9828 606.0231 626.8144 647.9672 660.5508 669.5446 692.8439 708.1587 730.9679 887.9352 896.9823 913.1747 976.5782 986.9675 989.7317 994.6172 1009.8374 1022.8078 1035.3547 1042.6082 1044.4372 1054.4961 1066.6619 1070.9073 1077.2424 1085.2140 1089.1450 1101.3473 1120.1604 1172.7732 1184.2897 1195.2128 1202.3038 1221.4305 1769.8650 18.0791 18.1237 17.9670 17.8217 18.1920 17.8371 18.4776 17.9970 17.8565 18.0167 18.2010 17.4156 17.2973 17.4358 17.7988 17.6832 17.5922 18.1707 18.1015 18.0113 18.4604 17.9300 18.3473 18.1141 18.3107 18.5166 18.5167 18.5354 18.1839 18.4250 18.5911 18.3653 17.9457 18.0357 17.6930 17.5816 17.6113 16.8963 17.3320 17.7193 17.4976 17.1625 17.1697 17.2497 17.1742 17.4225 15.8857 16.7958 17.1215 17.0397 15.8864 16.1461 16.2916 15.6846 16.9134 16.3486 16.9718 15.7288 13.9173 13.9028 13.6389 13.0500 13.0488 12.9560 13.1970 13.1275 13.0521 13.0473 13.2067 13.2603 13.0872 13.2624 13.0551 13.0946 13.1570 13.0053 12.9159 12.6965 12.5149 12.5463 12.4494 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