Gaussian 09 GINC-KIMIK2035 CBGUSER 000291960 EM64L-G09RevD.01 10-Apr-2018 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 213.0856609999999 0 1 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:12.1,15.4/rA:39P4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s7;s7;s5;s5;s2;s3;s12;s13;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27995.inp" -scrdir="/scratch/" chk=000291960.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 000291960 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 16 16 16 14 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 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 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 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 3 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 6 12 13 6 10 11 7 16 8 9 17 18 19 20 21 22 23 24 25 26 27 28 29 14 30 31 15 32 33 34 35 36 37 38 39 1.6512 1.6728 1.4815 1.8841 1.4414 1.4491 1.4879 1.4949 1.4964 1.5426 1.1178 1.5365 1.5346 1.1219 1.0959 1.0944 1.0971 1.1013 1.0947 1.0949 1.102 1.1098 1.1003 1.1024 1.0994 1.1005 1.5199 1.1052 1.1119 1.5183 1.1089 1.1069 1.0952 1.0987 1.0995 1.0945 1.1055 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 2 2 2 3 3 4 1 1 6 6 10 1 1 1 5 5 7 6 6 6 8 8 9 7 7 7 18 18 19 7 7 7 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 2 2 2 14 14 30 3 3 3 15 15 32 12 12 12 34 34 35 13 13 13 37 37 38 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 15 15 15 3 4 6 4 6 6 12 13 10 11 11 5 7 16 7 16 16 8 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 101.002 109.9674 112.7031 115.7307 98.7069 117.2471 120.9685 116.4091 114.6353 111.7968 109.7202 93.4458 112.3199 110.7962 120.337 110.6938 108.4486 110.732 110.5503 109.9576 109.3591 107.7654 108.402 110.9301 111.8053 111.41 107.3064 107.237 107.9345 112.5538 111.9943 110.9675 106.6395 106.8239 107.5504 108.2154 110.2701 114.8027 106.1551 108.8568 108.188 108.5266 114.7607 109.6318 108.2288 107.2606 108.1741 112.1595 110.7318 100.4913 112.7988 111.4398 108.5145 111.4158 101.1968 110.0945 111.8424 112.4741 109.248 111.275 110.9718 112.8896 107.6353 107.6942 106.0859 111.4391 111.9729 111.5294 107.271 108.0606 106.2996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 1 1 1 5 5 5 16 16 16 6 6 6 9 9 9 17 17 17 6 6 6 8 8 8 17 17 17 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 13 13 13 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 13 13 13 5 7 16 5 7 16 5 7 16 14 30 31 15 32 33 1 7 16 1 7 16 24 25 26 24 25 26 27 28 29 27 28 29 8 9 17 8 9 17 8 9 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 70.9904 -166.2447 -33.3988 73.2232 -45.4534 -171.4652 -56.8187 178.3124 56.8566 -162.6828 72.4483 -49.0075 72.3656 -52.5033 -173.9591 -72.8601 54.1188 168.663 75.8749 -165.1099 -49.6263 -88.6211 29.8076 157.6153 145.7038 -95.8674 31.9403 171.0276 55.3192 -67.1757 -62.2223 -177.9307 59.5743 -171.7695 67.0407 -54.9112 59.8959 -61.2939 176.7542 165.8564 -72.7829 46.8742 57.4634 178.8241 -61.5188 -71.3546 50.0061 169.6632 175.9013 56.1617 -64.7096 53.8406 -65.899 173.2297 -63.8003 176.4602 55.5889 56.5398 -63.6025 176.195 178.7096 58.5672 -61.6353 -64.0499 175.8078 55.6053 -172.5388 -52.7088 66.2335 61.6009 -178.5691 -59.6268 -60.7518 59.0782 178.0205 169.9807 -69.8615 49.1192 57.5277 177.6855 -63.3338 -65.8504 54.3074 173.2881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 234 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= 10153 NPrTT= 49214 LenC2= 9609 LenP2D= 30513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.30D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00178 0.00206 0.00310 0.00320 0.00378 0.00455 0.00493 0.00521 0.00586 0.00674 0.00940 0.02076 0.02508 0.03682 0.03940 0.04593 0.04907 0.05120 0.05185 0.05345 0.05374 0.05548 0.05592 0.05653 0.05659 0.05695 0.05728 0.05749 0.05809 0.06215 0.06349 0.06623 0.06798 0.06908 0.07262 0.07415 0.09274 0.11362 0.11831 0.13297 0.13955 0.14418 0.15147 0.15387 0.15563 0.15759 0.15983 0.15990 0.16006 0.16016 0.16024 0.16048 0.16068 0.16083 0.16132 0.16171 0.16239 0.16278 0.16333 0.16544 0.16899 0.17160 0.17220 0.17740 0.20214 0.20991 0.21715 0.22451 0.23233 0.24318 0.25386 0.27397 0.28363 0.28704 0.28996 0.30641 0.30750 0.31168 0.31484 0.31837 0.32562 0.32751 0.32891 0.32948 0.33054 0.33154 0.33273 0.33431 0.33457 0.33603 0.33629 0.33727 0.33782 0.33883 0.33981 0.34056 0.34134 0.34195 0.34206 0.34261 0.34308 0.34338 0.34414 0.34806 0.35529 0.38084 0.38908 0.41534 0.45568 0.62447 RFO step: Lambda=-8.05018754D-08. 1 2 3 0.00284350 0.00000225 0.00000000 0.00000113 0.00000023 0.00000023 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 A66 A67 A68 A69 A70 A71 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 D81 D82 D83 D84 3.31102 3.32601 3.01603 3.71336 2.80896 2.81961 2.73007 2.77090 2.76977 2.95077 2.09148 2.92614 2.92327 2.09493 2.08873 2.09231 2.08670 2.08459 2.09125 2.08895 2.08984 2.08861 2.10729 2.09332 2.10703 2.08869 2.88747 2.09336 2.09093 2.89558 2.08650 2.09375 2.09082 2.08497 2.08508 2.09174 2.08431 2.08660 1.80508 1.88871 1.90759 2.02007 1.74183 2.07873 2.10131 2.06705 2.07088 2.08748 2.04562 1.90993 1.88677 1.78959 2.04879 1.90671 1.90422 1.90359 1.95762 1.88800 1.92856 1.89797 1.88676 1.92063 1.93640 1.95670 1.87887 1.88202 1.88661 1.95226 1.93844 1.91555 1.89292 1.87722 1.88519 1.91089 1.92106 1.98700 1.87510 1.88150 1.88464 1.91772 1.98602 1.92082 1.87529 1.88179 1.87876 1.85564 1.91168 1.89751 1.94781 1.94666 1.90335 1.94734 1.81057 1.91250 1.95064 1.93743 1.90094 1.92395 1.92733 1.93106 1.89557 1.89649 1.88852 1.91866 1.92641 1.92937 1.89608 1.88936 1.90321 0.81326 2.96475 -1.02985 1.37512 -0.68705 -2.94098 -0.37691 -2.62735 1.64561 -2.26298 1.76977 -0.24046 1.80520 -0.44524 -2.45547 -2.93907 -0.83206 1.24617 1.47697 -2.70358 -0.67590 -1.26449 0.89330 3.07217 2.30547 -1.81993 0.35894 2.73258 0.67516 -1.44347 -0.82718 -2.88460 1.27995 -2.69045 1.48931 -0.62085 0.87345 -1.22998 2.94305 3.12454 -1.01638 1.06291 0.95507 3.09734 -1.10656 -1.22504 0.91722 2.99652 -3.11926 1.08644 -1.02478 1.00435 -1.07314 3.09882 -1.06391 -3.14140 1.03057 1.14730 -0.97037 -3.05372 -3.00781 1.15771 -0.92564 -0.93273 -3.05039 1.14944 -3.12504 -1.03042 1.05998 1.07456 -3.11401 -1.02360 -1.05923 1.03539 3.12580 3.04680 -1.14510 0.96198 1.02838 3.11966 -1.05644 -1.09773 0.99355 3.10063 -0.00002 0.00005 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00003 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-0.00112 -0.00120 -0.00053 -0.00043 -0.00036 -0.00073 -0.00063 -0.00056 -0.00062 -0.00053 -0.00046 0.00031 0.00007 0.00023 0.00039 0.00015 0.00031 0.00040 0.00015 0.00031 3.31099 3.32617 3.01601 3.71320 2.80898 2.81972 2.73006 2.77092 2.76968 2.95086 2.09151 2.92608 2.92323 2.09495 2.08873 2.09230 2.08671 2.08454 2.09123 2.08896 2.08989 2.08860 2.10733 2.09335 2.10698 2.08870 2.88741 2.09339 2.09094 2.89558 2.08650 2.09376 2.09084 2.08495 2.08504 2.09175 2.08431 2.08657 1.80505 1.88872 1.90764 2.02013 1.74223 2.07828 2.10094 2.06708 2.07091 2.08766 2.04570 1.90995 1.88666 1.78996 2.04865 1.90659 1.90426 1.90359 1.95746 1.88809 1.92858 1.89796 1.88682 1.92059 1.93642 1.95658 1.87892 1.88207 1.88667 1.95225 1.93845 1.91560 1.89288 1.87717 1.88523 1.91103 1.92107 1.98705 1.87508 1.88146 1.88451 1.91781 1.98596 1.92087 1.87532 1.88185 1.87861 1.85567 1.91186 1.89733 1.94775 1.94685 1.90319 1.94740 1.81044 1.91255 1.95070 1.93740 1.90092 1.92396 1.92741 1.93089 1.89560 1.89644 1.88862 1.91862 1.92630 1.92945 1.89596 1.88941 1.90336 0.81534 2.96690 -1.02822 1.37422 -0.68799 -2.94170 -0.37941 -2.62960 1.64317 -2.26564 1.76735 -0.24306 1.80241 -0.44779 -2.45820 -2.94067 -0.83361 1.24443 1.47668 -2.70384 -0.67623 -1.26362 0.89393 3.07265 2.30557 -1.82007 0.35866 2.73056 0.67307 -1.44543 -0.82843 -2.88591 1.27877 -2.68994 1.48976 -0.62019 0.87321 -1.23027 2.94296 3.12420 -1.01680 1.06254 0.95490 3.09709 -1.10676 -1.22499 0.91720 2.99654 -3.11902 1.08664 -1.02459 1.00477 -1.07276 3.09920 -1.06357 -3.14110 1.03085 1.14619 -0.97143 -3.05487 -3.00901 1.15655 -0.92689 -0.93389 -3.05151 1.14824 -3.12557 -1.03086 1.05962 1.07383 -3.11464 -1.02417 -1.05985 1.03486 3.12534 3.04711 -1.14503 0.96221 1.02877 3.11981 -1.05613 -1.09734 0.99371 3.10095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000013 0.009734 0.002843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.801102e-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 3 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 6 12 13 6 10 11 7 16 8 9 17 18 19 20 21 22 23 24 25 26 27 28 29 14 30 31 15 32 33 34 35 36 37 38 39 1.7521 1.7601 1.596 1.965 1.4864 1.4921 1.4447 1.4663 1.4657 1.5615 1.1068 1.5484 1.5469 1.1086 1.1053 1.1072 1.1042 1.1031 1.1066 1.1054 1.1059 1.1052 1.1151 1.1077 1.115 1.1053 1.528 1.1078 1.1065 1.5323 1.1041 1.108 1.1064 1.1033 1.1034 1.1069 1.103 1.1042 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 2 2 2 3 3 4 1 1 6 6 10 1 1 1 5 5 7 6 6 6 8 8 9 7 7 7 18 18 19 7 7 7 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 2 2 2 14 14 30 3 3 3 15 15 32 12 12 12 34 34 35 13 13 13 37 37 38 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 15 15 15 3 4 6 4 6 6 12 13 10 11 11 5 7 16 7 16 16 8 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 103.4232 108.215 109.2968 115.7415 99.7993 119.1023 120.396 118.4334 118.6524 119.6039 117.2052 109.431 108.1041 102.5361 117.3868 109.2463 109.1037 109.0677 112.1631 108.1746 110.4986 108.7459 108.1032 110.0439 110.9477 112.1109 107.6516 107.8318 108.0948 111.8562 111.0642 109.753 108.4564 107.5569 108.0136 109.4862 110.0689 113.8468 107.4353 107.8021 107.9819 109.8773 113.7906 110.0547 107.4464 107.8185 107.645 106.3201 109.5314 108.7191 111.601 111.5356 109.0537 111.5741 103.7378 109.5782 111.7636 111.0064 108.9158 110.2344 110.428 110.6415 108.608 108.6608 108.2042 109.9312 110.3749 110.5448 108.6376 108.2524 109.0461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 1 1 1 5 5 5 16 16 16 6 6 6 9 9 9 17 17 17 6 6 6 8 8 8 17 17 17 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 13 13 13 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 12 13 13 13 5 7 16 5 7 16 5 7 16 14 30 31 15 32 33 1 7 16 1 7 16 24 25 26 24 25 26 27 28 29 27 28 29 8 9 17 8 9 17 8 9 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 46.5963 169.8674 -59.0059 78.7888 -39.3651 -168.5058 -21.5954 -150.5359 94.2863 -129.6592 101.4003 -13.7776 103.4302 -25.5102 -140.6881 -168.3964 -47.6736 71.4002 84.6242 -154.9036 -38.7262 -72.4498 51.1823 176.0223 132.0939 -104.274 20.566 156.5655 38.6836 -82.7049 -47.3937 -165.2756 73.3359 -154.1514 85.331 -35.572 50.0448 -70.4729 168.6242 179.0227 -58.2343 60.9003 54.7213 177.4642 -63.4011 -70.1898 52.5531 171.6878 -178.7203 62.2484 -58.7157 57.5449 -61.4864 177.5494 -60.9575 -179.9888 59.0471 65.7354 -55.5978 -174.9654 -172.3347 66.3321 -53.0354 -53.4412 -174.7744 65.858 -179.0517 -59.039 60.7325 61.5678 -178.4195 -58.6481 -60.6892 59.3235 179.095 174.569 -65.6092 55.1176 58.9218 178.7436 -60.5297 -62.8955 56.9263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.0856609999999 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:12.1,15.4/rA:39P4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s7;s7;s5;s5;s2;s3;s12;s13;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.651244 0.000000 1.672834 2.565014 0.000000 1.481541 2.567563 2.673064 0.000000 2.469977 2.977660 3.819409 3.128537 0.000000 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0.000000 1.596014 2.713925 2.843424 0.000000 2.799516 3.090241 3.926374 3.881233 0.000000 1.965027 3.034265 2.852436 3.075600 1.444693 0.000000 2.864699 4.288084 3.713472 3.289669 2.569189 1.561481 0.000000 4.274081 5.502375 4.988122 4.815684 3.013636 2.532918 1.548446 0.000000 3.212056 4.912430 3.461091 3.402683 3.906876 2.579470 1.546926 2.543281 0.000000 3.391163 3.480936 4.902022 3.963166 1.466296 2.503724 3.091217 3.514615 4.553708 0.000000 4.023729 4.091159 4.770085 5.278759 1.465700 2.515451 3.571066 3.472678 4.837336 2.502677 0.000000 2.813349 1.486439 3.169007 4.097281 3.363535 3.546773 5.039852 6.018654 5.696906 4.074184 3.843588 0.000000 2.797292 3.469137 1.492071 3.298538 5.321421 4.279961 4.983976 6.343997 4.473626 6.153822 6.211277 3.927945 0.000000 4.077889 2.412612 4.477918 5.072840 4.596207 4.980344 6.437867 7.419599 7.135495 5.003355 4.991094 1.527983 4.904405 0.000000 3.519252 4.592461 2.501096 3.438021 6.132802 4.899592 5.147600 6.537316 4.254746 6.845999 7.149147 5.311861 1.532275 6.309238 0.000000 2.455680 3.452686 2.609525 3.785849 2.089539 1.106762 2.189599 2.846199 2.758729 3.426840 2.577086 3.591044 4.096679 5.106733 4.812896 0.000000 3.004022 4.321284 4.224227 2.952467 2.856440 2.178777 1.108591 2.174853 2.165109 2.831132 4.073151 5.311042 5.352304 6.571656 5.422559 3.087655 0.000000 5.052898 6.397458 5.758269 5.325216 4.039730 3.501593 2.189199 1.105308 2.767456 4.320493 4.540332 7.031767 7.015158 8.423867 6.992599 3.844345 2.517236 0.000000 4.620339 5.825238 4.980244 5.405166 3.348528 2.801810 2.202148 1.107201 2.813976 4.188641 3.442824 6.112904 6.366800 7.571362 6.628512 2.668687 3.103999 1.785996 0.000000 4.608973 5.549079 5.545362 5.200836 2.699510 2.788942 2.214540 1.104233 3.519524 2.947601 2.980632 5.993023 6.953234 7.289367 7.299680 3.242986 2.535330 1.785648 1.790163 0.000000 2.785780 4.535714 2.992361 2.645313 4.265394 2.899658 2.209162 3.513465 1.103119 4.814860 5.372583 5.481933 3.733906 6.835656 3.332307 3.171639 2.484521 3.753935 3.857474 4.384158 0.000000 3.553280 5.182734 3.298770 4.087571 4.170459 2.808904 2.201861 2.855220 1.106642 5.101584 4.840722 5.716748 4.340644 7.213611 4.216919 2.529980 3.095838 3.199155 2.678700 3.873645 1.792895 0.000000 4.225553 5.925845 4.521292 4.153828 4.734593 3.531147 2.184213 2.726995 1.105422 5.206314 5.624120 6.770316 5.418080 8.192414 4.974231 3.758844 2.534985 2.488243 3.078178 3.750647 1.781714 1.789752 0.000000 4.093377 3.709172 5.567162 4.727957 2.110657 3.392639 4.169809 4.492734 5.621565 1.105896 2.687496 4.069240 6.770109 4.717872 7.609953 4.183890 3.931259 5.318803 5.075788 3.796244 5.848672 6.107587 6.305159 0.000000 2.917772 3.048258 4.614152 3.121577 2.117501 2.659532 3.122128 3.936627 4.405310 1.105244 3.423903 4.005160 5.694573 4.856788 6.282342 3.709383 2.591009 4.627238 4.716602 3.594916 4.428483 5.099548 5.056264 1.782423 0.000000 4.190381 4.535332 5.671150 4.571884 2.171557 3.021672 3.095705 3.131944 4.620165 1.115129 2.944607 5.160155 6.955624 6.115772 7.490459 3.935417 2.717699 3.752560 3.946368 2.369465 5.040040 5.244208 5.060700 1.794598 1.796122 0.000000 4.597521 4.244207 5.433178 5.827461 2.116466 3.398746 4.532392 4.480631 5.847125 2.711948 1.107735 3.814431 6.794978 4.671916 7.853373 3.539473 4.881420 5.514165 4.518923 3.849275 6.295988 5.897433 6.648563 2.423204 3.655009 3.250602 0.000000 4.821995 5.105848 5.562640 5.951475 2.170248 3.053288 3.677747 3.099157 4.979602 2.922103 1.114993 4.950090 7.041223 6.099797 7.846345 3.105951 4.198326 4.068531 3.007725 2.426688 5.695184 4.980099 5.593664 3.180701 3.943111 2.941712 1.791897 0.000000 4.052343 4.157859 4.377648 5.490593 2.116838 2.660758 3.853890 3.826509 4.850476 3.429149 1.105288 3.646433 5.804243 4.887076 6.820939 2.256079 4.567668 4.919227 3.508450 3.598265 5.372160 4.614172 5.717326 3.657980 4.203721 3.951470 1.788312 1.792201 0.000000 2.962241 2.130172 2.655501 4.339704 3.897357 3.749677 5.212389 6.207981 5.608714 4.849147 4.273986 1.107758 3.296576 2.192742 4.777386 3.502552 5.649525 7.212571 6.147043 6.344274 5.365701 5.444792 6.711887 4.988041 4.795896 5.880421 4.417663 5.339239 3.805463 0.000000 3.132763 2.118832 3.633910 4.530716 2.685918 3.204939 4.751081 5.484588 5.619769 3.512362 2.865713 1.106473 4.674178 2.190945 5.994273 3.215457 5.095222 6.548647 5.527683 5.322297 5.617112 5.609220 6.662225 3.418609 3.737239 4.552054 2.744550 3.980176 2.705520 1.803243 0.000000 3.643142 4.112375 2.056171 4.362367 5.882839 4.887900 5.697003 6.931100 5.151876 6.869267 6.565489 4.198805 1.104128 5.112300 2.195804 4.477189 6.205107 7.647597 6.791796 7.550067 4.539740 4.801717 6.104929 7.426218 6.529176 7.697655 7.127552 7.405603 5.989733 3.329866 4.925525 0.000000 2.874312 3.062044 2.135835 3.189463 5.485639 4.648517 5.467050 6.893752 5.166279 6.137895 6.450242 3.621526 1.107967 4.314659 2.189206 4.645226 5.665328 7.597352 7.032383 7.383255 4.365222 5.195967 6.115909 6.632979 5.567165 7.025605 6.885564 7.368655 6.145992 3.154837 4.542507 1.799958 0.000000 4.949244 3.390491 5.126896 6.078551 5.169065 5.633207 7.156333 8.009319 7.861624 5.701267 5.271525 2.174467 5.563546 1.106416 7.042355 5.597295 7.397334 9.058849 8.041443 7.843350 7.641371 7.820947 8.938051 5.324059 5.716996 6.790830 4.842333 6.362583 5.033598 2.548654 2.541363 5.577023 5.060027 0.000000 4.380638 2.649328 5.144407 5.197813 4.557541 5.173640 6.558959 7.489623 7.428225 4.649973 5.001846 2.174596 5.657153 1.103317 6.962486 5.493087 6.541468 8.466090 7.764948 7.225800 7.157729 7.639746 8.432198 4.184579 4.481774 5.737447 4.530976 6.065308 5.129892 3.105696 2.534039 6.008697 5.019299 1.794578 0.000000 4.269943 2.666737 4.519022 5.044369 5.359781 5.530686 6.904792 8.035854 7.427613 5.724612 5.916736 2.177344 4.602238 1.103376 5.964703 5.668833 6.986581 8.991719 8.218319 8.007385 6.972529 7.527303 8.479201 5.535440 5.396861 6.836659 5.693408 7.026543 5.781241 2.534722 3.106040 4.805001 3.829492 1.795220 1.787561 0.000000 4.496107 5.360977 3.453391 4.300041 7.172713 5.979787 6.245562 7.639070 5.317650 7.854281 8.179639 6.027496 2.174733 6.854209 1.106903 5.876616 6.477530 8.069045 7.720222 8.404405 4.370907 5.260592 5.969820 8.573619 7.240203 8.530238 8.839099 8.912419 7.819938 5.439852 6.812812 2.531886 2.548170 7.556066 7.548128 6.355776 0.000000 3.245749 4.437419 2.808077 2.698796 5.909149 4.700509 4.757609 6.224715 3.923388 6.412188 7.083565 5.427150 2.177436 6.407597 1.102967 4.856314 4.824908 6.594780 6.493960 6.956247 2.867732 4.171776 4.551134 7.217664 5.728964 6.989224 7.782487 7.742458 6.923971 5.106270 6.080828 3.106336 2.514712 7.262580 6.904949 6.081613 1.795024 0.000000 3.916596 5.208514 2.728823 3.988488 6.247690 4.899263 4.969694 6.214806 3.844361 7.082986 7.159221 5.825336 2.180506 6.975261 1.104183 4.659852 5.399715 6.597278 6.182857 7.085733 3.065831 3.610222 4.473939 7.925637 6.636637 7.626420 7.972962 7.742981 6.759528 5.217936 6.362406 2.549970 3.105524 7.640206 7.655967 6.750809 1.791665 1.797391 0.000000 0.5528577 0.4611113 0.3001199 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= 202 202 202 202 202 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 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= 10153 NPrTT= 49214 LenC2= 9476 LenP2D= 29699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.65D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1015.54337942095 -1015.49003630117 0.053343119776 -1015.86385210525 -0.373815804077 -1014.60558370404 1.258268401208 -1016.00417445797 -1.398590753932 -1016.09896374783 -0.094789289856 -1016.09950888469 -0.000545136857 -1016.09989403804 -0.000385153349 -1016.09992483194 -0.000030793904 -1016.09996641246 -0.000041580522 -1016.09996428318 0.000002129281 -1016.09996752157 -0.000003238393 -1016.09996755038 -0.000000028802 -1016.09996760257 -0.000000052194 -1016.09996760600 -0.000000003427 -1016.09996760610 -0.000000000103 -1016.09996760610 0.000000000000 -1016.09996760611 -0.000000000006 -1016.09996761 18 1.012750750383e+03 -5.136884210462e+03 1.732875517490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.40149640e-01 -2.60756445e-01 -1.53816170e+00 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 8 8 8 7 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 1 1 1 1 1 0.020024566 -0.011760391 -0.095918779 -0.005076757 -0.023797774 0.014588324 -0.010766590 0.011621098 -0.016612801 0.003877796 0.047816420 0.110889229 0.041544975 0.000270347 -0.011904494 -0.010206155 -0.003449315 0.009050727 0.001652846 0.007231461 0.004258284 0.005132848 -0.000585762 0.003099740 -0.010128015 0.005820968 0.003246119 -0.012880695 -0.004734723 0.011997918 -0.006543022 -0.008262971 0.007994750 -0.003967110 -0.024289349 0.000525985 -0.020314796 0.003923036 -0.012862768 -0.004832355 0.002094517 -0.008547072 0.001650806 0.005006486 0.013252052 -0.000756991 -0.000654194 0.009987411 -0.001497129 -0.005415883 -0.006346261 -0.000138124 0.006489519 -0.000467169 -0.000284884 -0.003632233 -0.007322507 0.004166889 -0.000437880 -0.000280261 0.001111088 -0.001495110 0.000463065 0.002027821 -0.003950093 -0.007409000 0.004769564 0.006626931 -0.000150475 0.001666767 -0.001739368 -0.000851900 0.000638175 -0.002319924 -0.003987225 0.005351593 0.001563679 -0.001975633 0.001173862 -0.001061225 0.000849300 0.005151299 0.005452697 -0.001996805 -0.001580690 -0.000999685 -0.002704140 0.000114459 -0.000169445 -0.000201520 0.002871117 0.000253097 -0.008829039 -0.005566228 -0.000483657 0.006082818 -0.001347056 0.000009269 0.001172498 0.001645615 -0.006647502 -0.003922776 -0.003097652 -0.001725280 0.002784720 0.002546065 0.001980611 -0.000163501 -0.008324702 0.000687171 -0.000288424 -0.000366887 -0.002689358 -0.002205140 0.000557689 0.003453815 -0.005295250 0.110889229 0.016266417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1016.14461281466 -1016.14467823754 -0.000065422882 -1016.14478174513 -0.000103507590 -1016.14478029034 0.000001454791 -1016.14478251845 -0.000002228112 -1016.14478256702 -0.000000048570 -1016.14478261336 -0.000000046342 -1016.14478262648 -0.000000013118 -1016.14478262712 -0.000000000639 -1016.14478262719 -0.000000000067 -1016.14478262715 0.000000000034 -1016.14478263 11 1.011623828744e+03 -5.021861066036e+03 1.676244524269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.460712 -18.771216 -18.767840 -18.720417 -14.006282 -9.956955 -9.946327 -9.944699 -9.928283 -9.918616 -9.911062 -9.888496 -9.886391 -9.878591 -9.878194 -6.431788 -4.649191 -4.648322 -4.645767 -0.938012 -0.903117 -0.856380 -0.850595 -0.729784 -0.684073 -0.673691 -0.653847 -0.649920 -0.615527 -0.574845 -0.553742 -0.549270 -0.517200 -0.495110 -0.455035 -0.441607 -0.437346 -0.425194 -0.412173 -0.406316 -0.398924 -0.378704 -0.374898 -0.362631 -0.360641 -0.354994 -0.352000 -0.344518 -0.340676 -0.336370 -0.334430 -0.331100 -0.324842 -0.316942 -0.312115 -0.308972 -0.293795 -0.287931 -0.286558 -0.267039 -0.235747 -0.230814 -0.218423 -0.215853 -0.166365 -0.024012 0.006810 0.039647 0.057683 0.067473 0.084106 0.089203 0.093804 0.095315 0.100630 0.108688 0.112904 0.116276 0.121020 0.126462 0.131227 0.135970 0.144795 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22.508364 22.540658 22.584616 22.627386 22.630361 22.632771 22.654670 22.678332 31.509554 41.468485 41.519474 41.570883 166.722610 106.132488 29.118261 29.117905 29.118971 22.049452 15.958205 15.960704 15.960024 15.958300 15.957989 15.959129 15.956814 15.956686 15.956760 15.956413 15.606442 14.672414 14.669750 14.674761 2.470956 2.643749 2.124920 2.466815 1.417057 1.563583 1.554586 1.438669 1.491669 1.350900 1.756630 1.525262 1.479095 1.543446 1.561672 1.283611 1.421987 1.282460 1.095353 1.044633 1.058535 1.287529 1.459715 1.081950 1.204587 1.384258 1.359856 1.119686 1.247669 1.225441 1.157648 1.192569 1.223439 1.510465 1.167862 1.447171 1.306189 1.327900 1.530417 1.499102 2.115090 2.210566 2.105889 2.160493 2.273754 1.895612 3.075726 2.357033 2.049245 1.754243 1.459158 1.342862 1.117992 1.337223 1.536473 1.606685 1.374810 1.431033 1.142133 1.282661 1.172703 1.152590 1.351386 1.229442 1.127778 1.145326 1.197349 1.169260 1.177087 1.138919 1.200829 1.043541 1.043431 1.253060 1.247071 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105.848020 105.842875 431.528481 1.011623828744D+03 PT10914.300S 2018-04-10T14:41:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 P O O O N 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 H H H H H 1.376033 -0.479870 -0.543876 -0.640162 -0.115876 -0.516066 0.011142 -0.723563 -0.728778 -0.643349 -0.633517 -0.264589 -0.236707 -0.669245 -0.688178 0.266282 0.233721 0.228775 0.209618 0.214008 0.278020 0.199735 0.210837 0.225285 0.292338 0.197549 0.234501 0.225526 0.212607 0.213451 0.226224 0.210971 0.219114 0.213018 0.225958 0.249250 0.210020 0.281911 0.217881 0.00000 -9.95695 -9.94633 -9.94470 -9.92828 -9.91862 -9.91106 -9.88850 -9.88639 -9.87859 -9.87819 -6.43179 -4.64919 -4.64832 -4.64577 -0.93801 -0.90312 -0.85638 -0.85059 -0.72978 -0.68407 -0.67369 -0.65385 -0.64992 -0.61553 -0.57484 -0.55374 -0.54927 -0.51720 -0.49511 -0.45503 -0.44161 -0.43735 -0.42519 -0.41217 -0.40632 -0.39892 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 0.74237 1.22711 0.95678 1.02385 1.04579 0.35998 1.83036 1.82688 1.82942 0.16533 0.16616 0.16529 0.56755 0.52182 0.55560 0.37535 0.25266 0.14284 1.13247 0.85933 0.93896 0.96897 1.29372 0.98459 1.10739 0.51878 0.29656 0.39872 1.13246 0.85936 0.93774 0.95747 0.98482 1.28062 1.12184 0.27941 0.52253 0.45647 1.13270 0.85907 0.96191 1.01725 1.18577 1.12024 1.00912 0.50116 0.46165 0.38641 1.15910 0.83133 0.80500 0.67560 1.10402 1.06549 0.91600 0.26132 0.22994 0.03577 1.17444 0.81400 0.71121 0.76150 0.80110 0.84479 0.92369 0.11053 0.06258 0.27457 1.17435 0.81413 0.72571 0.54208 0.85077 0.83589 0.91771 0.00818 0.00275 0.13756 1.17426 0.81429 0.72426 0.70178 0.87405 0.92146 0.90559 0.15592 0.23287 0.20443 1.17423 0.81429 0.72173 0.71858 0.91438 0.87864 0.91796 0.19595 0.15604 0.21386 1.17426 0.81438 0.73206 0.69710 0.92927 0.94433 0.80939 0.19787 0.21698 0.10260 1.17429 0.81438 0.73402 0.68757 0.91424 0.90984 0.85081 0.19751 0.19505 0.14039 1.17444 0.81422 0.74746 0.61434 0.96501 0.80705 0.80063 0.16091 0.04182 0.09909 1.17446 0.81424 0.75018 0.59412 0.67786 0.92144 0.96420 0.05881 0.10394 0.18155 1.17424 0.81435 0.72715 0.67645 0.92351 0.87356 0.91634 0.22474 0.13745 0.19626 1.17424 0.81439 0.72788 0.67636 0.92010 0.86040 0.93619 0.20472 0.11308 0.22991 0.50870 0.19975 0.51428 0.24446 0.51023 0.26642 0.50996 0.28432 0.51266 0.26878 0.50993 0.22246 0.50956 0.28659 0.51003 0.28196 0.51208 0.27159 0.51052 0.22643 0.51140 0.28466 0.51218 0.26823 0.51220 0.27258 0.51281 0.26531 0.51432 0.26726 0.51671 0.25378 0.51591 0.26873 0.51404 0.26710 0.50761 0.29188 0.50858 0.26042 0.50870 0.26192 0.50744 0.28702 0.50593 0.22992 0.50894 0.27193 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 O O O N 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 H H H H H 1.244850 -0.499496 -0.532700 -0.635285 -0.083584 -0.478397 -0.009147 -0.708907 -0.705647 -0.618251 -0.618110 -0.224962 -0.240807 -0.664052 -0.657270 0.291543 0.241256 0.223352 0.205726 0.218564 0.267605 0.203848 0.208014 0.216323 0.263047 0.203943 0.219587 0.215223 0.221880 0.218414 0.229517 0.215360 0.218856 0.200514 0.230998 0.229377 0.205538 0.264151 0.219130 0.00000 7.60757778e-01 -6.34030079e-01 -1.51912765e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9337 -1.6115 -3.8612 4.6093 -90.9280 -96.9216 -109.1820 -0.1967 4.7200 0.0791 8.0825 2.0890 -10.1715 -0.1967 4.7200 0.0791 -10.5895 -33.9020 10.6910 8.8493 -5.8628 3.5656 19.6875 -16.0532 1.5700 1.2426 -2561.4410 -2173.0952 -575.2157 -63.8849 72.1788 -6.4638 55.5522 62.1577 31.6792 -790.9647 -547.1664 -472.8866 16.3039 29.5257 -6.6536 0 -1016.1447826 7.801E-9 1.937E-5 6.0091344,1.5530914,-7.5622259,-0.1462348,3.5092324,0.058822 C01 [X(C10H24N1O3P1)] 0.7607578 -0.6340301 -1.5191277 @ 0.000063833 -0.000038371 0.000022241 0.000000515 0.000011573 0.000028049 -0.000012824 0.000017715 -0.000027074 0.000002968 -0.000010735 -0.000003801 0.000050046 0.000025404 -0.000051258 -0.000076301 -0.000012410 0.000016450 0.000036448 -0.000002063 0.000025593 -0.000010678 0.000008645 -0.000024152 -0.000035793 -0.000016322 -0.000024100 -0.000026823 0.000008226 -0.000033599 -0.000002199 -0.000000210 0.000025307 -0.000021928 -0.000028325 0.000047614 -0.000022702 0.000003658 0.000014747 0.000006130 0.000014819 0.000029357 0.000012780 0.000021949 -0.000018224 0.000013387 -0.000010093 -0.000015653 0.000009844 0.000021374 0.000001874 -0.000008491 0.000005998 -0.000001976 -0.000009555 0.000004818 -0.000006340 -0.000006257 -0.000003743 0.000000660 0.000011607 -0.000007980 -0.000006541 0.000005985 0.000004708 -0.000007056 -0.000011366 0.000007297 -0.000002515 0.000007032 -0.000010111 0.000015109 0.000011452 0.000010701 0.000000045 0.000017621 0.000005744 0.000014773 0.000006680 -0.000010360 -0.000000120 -0.000026235 0.000002240 -0.000007354 0.000007685 0.000010292 -0.000007404 0.000012539 -0.000022726 -0.000027650 0.000007970 0.000040251 -0.000005096 0.000001533 -0.000011660 0.000004532 -0.000010953 0.000001559 0.000007048 -0.000003182 -0.000006122 0.000001663 0.000010328 -0.000004115 -0.000000671 0.000019031 0.000008900 -0.000008959 -0.000003928 -0.000007693 0.000015494 -0.000014506 -0.000020139 0.000007439 -0.000011695 -0.000012693 0.000001549 213.0856609999999 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:12.1,15.4/rA:39P4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s7;s7;s5;s5;s2;s3;s12;s13;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000291960 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C10H24NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.0856609999999 0 1 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:12.1,15.4/rA:39P4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s7;s7;s5;s5;s2;s3;s12;s13;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29664.inp" -scrdir="/scratch/" chk=000291960-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 000291960 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 16 16 16 14 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 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 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 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| 0.000205 0.000070 0.121989 0.027674 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.266112e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1317.8479136561 206 468 206 65 65 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 0 213.0856609999999 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:12.1,15.4/rA:39P4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s7;s7;s5;s5;s2;s3;s12;s13;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.752114 0.000000 1.760051 2.756710 0.000000 1.596015 2.713925 2.843424 0.000000 2.799515 3.090241 3.926374 3.881233 0.000000 1.965027 3.034265 2.852436 3.075601 1.444693 0.000000 2.864699 4.288084 3.713472 3.289669 2.569189 1.561481 0.000000 4.274081 5.502376 4.988123 4.815685 3.013636 2.532918 1.548446 0.000000 3.212056 4.912430 3.461091 3.402683 3.906875 2.579469 1.546925 2.543281 0.000000 3.391162 3.480936 4.902022 3.963167 1.466296 2.503725 3.091218 3.514615 4.553709 0.000000 4.023728 4.091159 4.770085 5.278759 1.465700 2.515452 3.571067 3.472679 4.837336 2.502677 0.000000 2.813349 1.486439 3.169007 4.097281 3.363535 3.546773 5.039852 6.018655 5.696906 4.074184 3.843588 0.000000 2.797292 3.469137 1.492071 3.298538 5.321421 4.279962 4.983976 6.343998 4.473627 6.153823 6.211277 3.927945 0.000000 4.077889 2.412612 4.477918 5.072841 4.596207 4.980345 6.437868 7.419600 7.135495 5.003355 4.991094 1.527984 4.904405 0.000000 3.519252 4.592461 2.501096 3.438020 6.132801 4.899591 5.147600 6.537317 4.254746 6.845998 7.149146 5.311861 1.532275 6.309238 0.000000 2.455679 3.452686 2.609525 3.785849 2.089538 1.106762 2.189598 2.846199 2.758728 3.426840 2.577086 3.591045 4.096680 5.106734 4.812896 0.000000 3.004022 4.321284 4.224227 2.952467 2.856439 2.178776 1.108591 2.174853 2.165109 2.831132 4.073150 5.311042 5.352305 6.571656 5.422559 3.087655 0.000000 5.052897 6.397458 5.758269 5.325216 4.039730 3.501593 2.189199 1.105308 2.767456 4.320494 4.540333 7.031767 7.015159 8.423867 6.992599 3.844345 2.517236 0.000000 4.620339 5.825238 4.980244 5.405166 3.348528 2.801810 2.202147 1.107201 2.813975 4.188642 3.442825 6.112904 6.366801 7.571362 6.628512 2.668687 3.103998 1.785995 0.000000 4.608972 5.549079 5.545362 5.200836 2.699510 2.788942 2.214540 1.104233 3.519524 2.947601 2.980633 5.993023 6.953234 7.289367 7.299680 3.242986 2.535330 1.785648 1.790163 0.000000 2.785780 4.535713 2.992361 2.645313 4.265393 2.899657 2.209161 3.513464 1.103119 4.814860 5.372582 5.481933 3.733906 6.835656 3.332307 3.171638 2.484521 3.753935 3.857473 4.384158 0.000000 3.553280 5.182734 3.298770 4.087571 4.170459 2.808904 2.201861 2.855220 1.106642 5.101585 4.840722 5.716748 4.340644 7.213611 4.216919 2.529979 3.095838 3.199156 2.678700 3.873645 1.792894 0.000000 4.225554 5.925845 4.521292 4.153828 4.734593 3.531147 2.184213 2.726995 1.105423 5.206315 5.624121 6.770316 5.418081 8.192415 4.974231 3.758844 2.534986 2.488243 3.078178 3.750648 1.781714 1.789752 0.000000 4.093376 3.709172 5.567162 4.727957 2.110657 3.392638 4.169809 4.492734 5.621564 1.105895 2.687495 4.069240 6.770109 4.717872 7.609952 4.183890 3.931258 5.318802 5.075787 3.796244 5.848671 6.107586 6.305159 0.000000 2.917772 3.048258 4.614152 3.121577 2.117502 2.659532 3.122129 3.936627 4.405310 1.105244 3.423903 4.005160 5.694573 4.856789 6.282342 3.709383 2.591009 4.627238 4.716602 3.594917 4.428482 5.099548 5.056265 1.782423 0.000000 4.190380 4.535332 5.671150 4.571884 2.171557 3.021672 3.095705 3.131943 4.620165 1.115129 2.944607 5.160155 6.955624 6.115773 7.490459 3.935417 2.717698 3.752560 3.946368 2.369464 5.040039 5.244207 5.060700 1.794598 1.796123 0.000000 4.597520 4.244208 5.433178 5.827462 2.116467 3.398747 4.532392 4.480631 5.847125 2.711948 1.107735 3.814431 6.794979 4.671917 7.853373 3.539473 4.881420 5.514165 4.518923 3.849275 6.295987 5.897433 6.648563 2.423204 3.655010 3.250602 0.000000 4.821994 5.105849 5.562640 5.951476 2.170249 3.053288 3.677748 3.099158 4.979602 2.922103 1.114993 4.950090 7.041223 6.099797 7.846345 3.105951 4.198326 4.068532 3.007725 2.426689 5.695184 4.980099 5.593664 3.180701 3.943112 2.941712 1.791896 0.000000 4.052342 4.157859 4.377648 5.490594 2.116838 2.660758 3.853891 3.826510 4.850476 3.429150 1.105288 3.646434 5.804243 4.887076 6.820939 2.256079 4.567668 4.919227 3.508451 3.598266 5.372160 4.614172 5.717326 3.657980 4.203722 3.951470 1.788312 1.792201 0.000000 2.962241 2.130172 2.655500 4.339703 3.897357 3.749677 5.212389 6.207981 5.608714 4.849147 4.273986 1.107758 3.296575 2.192743 4.777385 3.502552 5.649524 7.212571 6.147044 6.344274 5.365700 5.444792 6.711887 4.988040 4.795896 5.880421 4.417664 5.339239 3.805463 0.000000 3.132762 2.118833 3.633910 4.530717 2.685919 3.204940 4.751081 5.484589 5.619769 3.512362 2.865712 1.106474 4.674178 2.190945 5.994273 3.215458 5.095222 6.548647 5.527684 5.322297 5.617112 5.609220 6.662226 3.418609 3.737240 4.552054 2.744550 3.980175 2.705520 1.803243 0.000000 3.643142 4.112375 2.056171 4.362367 5.882838 4.887900 5.697003 6.931100 5.151876 6.869268 6.565489 4.198805 1.104128 5.112301 2.195804 4.477189 6.205107 7.647596 6.791796 7.550067 4.539740 4.801717 6.104929 7.426217 6.529176 7.697655 7.127552 7.405603 5.989733 3.329866 4.925525 0.000000 2.874313 3.062044 2.135836 3.189463 5.485639 4.648518 5.467051 6.893753 5.166279 6.137896 6.450242 3.621526 1.107967 4.314659 2.189206 4.645227 5.665328 7.597352 7.032384 7.383255 4.365223 5.195968 6.115909 6.632979 5.567165 7.025605 6.885565 7.368655 6.145993 3.154836 4.542508 1.799958 0.000000 4.949243 3.390491 5.126896 6.078551 5.169065 5.633208 7.156333 8.009319 7.861624 5.701266 5.271524 2.174467 5.563546 1.106416 7.042355 5.597296 7.397334 9.058849 8.041443 7.843350 7.641371 7.820947 8.938052 5.324059 5.716996 6.790831 4.842333 6.362582 5.033598 2.548654 2.541362 5.577023 5.060027 0.000000 4.380638 2.649329 5.144407 5.197813 4.557541 5.173641 6.558959 7.489623 7.428225 4.649973 5.001846 2.174596 5.657153 1.103318 6.962485 5.493087 6.541468 8.466089 7.764948 7.225799 7.157729 7.639746 8.432199 4.184579 4.481773 5.737447 4.530976 6.065307 5.129892 3.105696 2.534039 6.008698 5.019300 1.794579 0.000000 4.269943 2.666737 4.519022 5.044370 5.359781 5.530687 6.904792 8.035855 7.427613 5.724611 5.916735 2.177344 4.602238 1.103376 5.964703 5.668834 6.986581 8.991719 8.218319 8.007385 6.972529 7.527304 8.479201 5.535440 5.396860 6.836659 5.693408 7.026542 5.781241 2.534722 3.106040 4.805002 3.829492 1.795220 1.787560 0.000000 4.496108 5.360976 3.453391 4.300041 7.172712 5.979787 6.245561 7.639070 5.317650 7.854281 8.179638 6.027496 2.174732 6.854209 1.106903 5.876615 6.477529 8.069044 7.720222 8.404405 4.370907 5.260592 5.969820 8.573618 7.240203 8.530237 8.839099 8.912419 7.819938 5.439851 6.812812 2.531886 2.548169 7.556066 7.548128 6.355777 0.000000 3.245750 4.437419 2.808077 2.698796 5.909149 4.700509 4.757608 6.224715 3.923388 6.412189 7.083565 5.427151 2.177436 6.407597 1.102967 4.856314 4.824908 6.594780 6.493960 6.956247 2.867733 4.171776 4.551134 7.217664 5.728964 6.989224 7.782488 7.742458 6.923971 5.106270 6.080829 3.106336 2.514712 7.262580 6.904950 6.081613 1.795023 0.000000 3.916596 5.208514 2.728824 3.988488 6.247689 4.899263 4.969693 6.214807 3.844362 7.082986 7.159221 5.825336 2.180506 6.975262 1.104183 4.659852 5.399716 6.597277 6.182857 7.085733 3.065831 3.610222 4.473939 7.925636 6.636637 7.626420 7.972963 7.742981 6.759528 5.217935 6.362407 2.549970 3.105525 7.640206 7.655968 6.750810 1.791665 1.797390 0.000000 C10H24NO3P 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 0 213.0856609999999 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:12.1,15.4/rA:39P4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s7;s7;s5;s5;s2;s3;s12;s13;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5528577 0.4611113 0.3001199 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= 10153 NPrTT= 49214 LenC2= 9476 LenP2D= 29699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.65D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 201 201 201 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1015.57242061966 -1015.71207316575 -0.139652546090 -1015.62110553728 0.090967628466 -1015.13179761196 0.489307925318 -1015.13168800974 0.000109602227 -1014.63846827157 0.493219738164 -1015.32778483793 -0.689316566361 -1013.91012821260 1.417656625333 -1016.03786365253 -2.127735439929 -1016.09884688878 -0.060983236254 -1016.13808580678 -0.039238917999 -1016.14424837181 -0.006162565031 -1016.14461814338 -0.000369771570 -1016.14463492750 -0.000016784111 -1016.14463775702 -0.000002829526 -1016.14463801944 -0.000000262422 -1016.14463805820 -0.000000038752 -1016.14463806357 -0.000000005376 -1016.14463806412 -0.000000000548 -1016.14463806420 -0.000000000084 -1016.14463806422 -0.000000000017 -1016.14463806 21 1.011624387669e+03 -5.021862359993e+03 1.676245420604e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886705. IVT= 148756 IEndB= 148756 NGot= 939524096 MDV= 712072160 LenX= 712072160 LenY= 712029283 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= 21321 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749250. 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= 21321 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= 9.16D-15 1.00D-09 XBig12= 1.86D+02 6.74D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.16D-15 1.00D-09 XBig12= 5.91D+01 1.86D+00. 117 vectors produced by pass 2 Test12= 9.16D-15 1.00D-09 XBig12= 7.08D-02 4.61D-02. 117 vectors produced by pass 3 Test12= 9.16D-15 1.00D-09 XBig12= 1.77D-05 4.44D-04. 53 vectors produced by pass 4 Test12= 9.16D-15 1.00D-09 XBig12= 8.44D-10 3.12D-06. 5 vectors produced by pass 5 Test12= 9.16D-15 1.00D-09 XBig12= 3.55D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 526 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.712 -3.440 166.128 -0.741 -2.984 125.040 255.371 -10.049 252.137 3.542 -14.112 250.128 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2805.300S 2018-04-10T14:53:43.000+02:00 -76.46068 -18.77118 -18.76783 -18.72037 -14.00628 -9.95694 -9.94633 -9.94470 -9.92828 -9.91861 -9.91106 -9.88850 -9.88639 -9.87859 -9.87819 -6.43177 -4.64917 -4.64830 -4.64574 -0.93800 -0.90311 -0.85637 -0.85058 -0.72978 -0.68407 -0.67369 -0.65385 -0.64992 -0.61553 -0.57484 -0.55374 -0.54927 -0.51720 -0.49510 -0.45503 -0.44160 -0.43734 -0.42519 -0.41217 -0.40631 -0.39892 -0.37870 -0.37489 -0.36263 -0.36064 -0.35499 -0.35200 -0.34452 -0.34067 -0.33637 -0.33443 -0.33110 -0.32483 -0.31694 -0.31211 -0.30897 -0.29379 -0.28793 -0.28655 -0.26702 -0.23573 -0.23080 -0.21839 -0.21583 -0.16636 -0.02398 0.00682 0.03970 0.05773 0.06749 0.08412 0.08922 0.09381 0.09532 0.10064 0.10869 0.11292 0.11628 0.12101 0.12647 0.13122 0.13598 0.14480 0.15106 0.15287 0.16055 0.16477 0.16976 0.17382 0.17541 0.17774 0.18344 0.18888 0.19005 0.19368 0.19586 0.20308 0.20705 0.21123 0.21613 0.22447 0.23715 0.24380 0.25068 0.26651 0.27305 0.27802 0.27921 0.28189 0.29350 0.29850 0.30763 0.31645 0.32585 0.32754 0.34013 0.35375 0.36042 0.36858 0.37641 0.38024 0.39859 0.40560 0.40930 0.42706 0.43057 0.44475 0.47036 0.47168 0.47898 0.50564 0.51796 0.53173 0.56265 0.59194 0.61954 0.63650 0.67061 0.69600 0.74428 0.75836 0.78184 0.79461 0.81462 0.82186 0.83523 0.86290 0.87156 0.88406 0.89087 0.89807 0.93272 0.94495 0.95510 0.97409 0.99366 1.00605 1.01644 1.03009 1.03214 1.04195 1.05742 1.07564 1.08049 1.08559 1.08886 1.09652 1.10731 1.11443 1.13161 1.13483 1.15692 1.17019 1.17343 1.17640 1.21382 1.23335 1.26280 1.26832 1.29059 1.31276 1.33557 1.39406 1.44553 1.55932 1.59580 1.78065 4.72360 4.81559 4.84067 6.34884 22.47898 22.48459 22.50836 22.54066 22.58462 22.62739 22.63036 22.63277 22.65467 22.67834 31.50956 41.46851 41.51951 41.57092 166.72264 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 O O O N 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 H H H H H 1.245831 -0.499777 -0.532791 -0.635579 -0.083682 -0.478494 -0.009252 -0.708934 -0.705588 -0.618187 -0.618163 -0.224788 -0.240976 -0.664104 -0.657353 0.291543 0.241293 0.223365 0.205737 0.218556 0.267606 0.203826 0.207983 0.216297 0.263031 0.203957 0.219588 0.215235 0.221889 0.218393 0.229488 0.215415 0.218864 0.200504 0.231001 0.229390 0.205555 0.264161 0.219161 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 P O O O N C C C C C C C C C C 1.245831 -0.499777 -0.532791 -0.635579 -0.083682 -0.186952 0.232041 -0.061276 -0.026174 0.065097 0.038550 0.223093 0.193303 -0.003208 0.031524 0.00000 -7.66443925e-01 6.39197218e-01 -1.51430147e+00 1.72711507e+02 -3.44019292e+00 1.66128252e+02 -7.41304356e-01 -2.98409080e+00 1.25040180e+02 -14.3630 -12.0623 -9.3463 -0.0003 0.0014 0.0017 10.6445 18.4588 27.0424 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 -5.7549 17.6755 26.7920 58.9539 61.5382 84.5643 92.5172 97.9366 119.9919 136.9423 149.0597 156.6014 173.8294 177.9667 186.9166 202.9536 220.1926 226.5044 239.0635 252.9317 256.8517 264.1784 287.8093 327.5185 338.2700 379.8910 404.0784 416.0722 447.7113 470.9211 508.8081 603.0728 637.1291 715.7081 802.3563 810.0169 818.3396 842.8378 855.2641 878.0151 921.6949 927.5645 956.4822 1011.4907 1015.3483 1028.5930 1061.9972 1067.5343 1094.2174 1095.6508 1099.7584 1103.3925 1123.3702 1129.2137 1137.7865 1145.3167 1169.2835 1180.7564 1219.8707 1245.1146 1264.8647 1303.6269 1314.8888 1323.0864 1344.5962 1346.5413 1356.4551 1377.1386 1384.6964 1389.5921 1398.0687 1433.3943 1451.6223 1455.4941 1456.2227 1457.1719 1461.7517 1467.4437 1467.7395 1473.3000 1478.3759 1479.3178 1489.3473 1490.4741 1492.7458 1493.9807 1506.6793 2892.9876 2903.8140 2974.7904 2978.7917 2980.5745 2983.8806 2990.1007 2990.9308 2992.7835 2995.7055 3012.1700 3026.5951 3040.9602 3061.0288 3062.1956 3065.5826 3068.7890 3073.6754 3080.1220 3083.3634 3086.9134 3091.5835 3105.5506 3107.4011 2.2798 3.2860 3.1053 2.7029 2.4656 2.5963 2.5844 3.2916 3.1806 2.7474 3.0314 1.3433 2.8487 1.1646 2.5106 1.2015 2.0402 1.4292 1.8920 1.3682 2.0606 2.7384 3.3781 2.4469 5.2871 3.4917 2.4276 2.7218 4.1064 5.1554 3.3998 7.5017 5.4196 4.4864 1.1141 1.0895 3.0859 2.7949 3.4626 3.4379 1.6077 1.4198 1.4050 4.2863 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