Gaussian 09 GINC-KIMIK2074 CBGUSER 000281511 EM64L-G09RevD.01 23-Mar-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 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,5,6,7,8,9,10,11,12,13,14,4,3,2,1/CRV:9.3,10.3,11.3,12.3,13.2,14.1/rA:33OOO1N2CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s7;s8;s9;s1s10s11;s4s11;s2s3s13;s2;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16531.inp" -scrdir="/scratch/" chk=000281511.chk nprocshared=4 mem=3GB #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 000281511 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 15 15 15 16 16 16 4 12 14 15 14 13 6 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 12 13 14 16 29 30 31 32 33 1.3711 1.4161 1.3667 1.4672 1.2103 1.3414 1.5373 1.5347 1.1091 1.1079 1.536 1.1066 1.1081 1.5386 1.1092 1.1076 1.5383 1.1089 1.1087 1.4811 1.1159 1.1112 1.4748 1.1139 1.1139 1.3762 1.4565 1.4806 1.5131 1.104 1.1061 1.0962 1.099 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 14 1 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 12 1 1 10 4 4 11 2 2 3 2 2 2 16 16 29 15 15 15 31 31 32 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 15 13 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 13 13 10 11 11 11 14 14 3 13 13 16 29 30 29 30 30 31 32 33 32 33 33 108.3958 117.6997 108.2326 114.4888 110.0525 109.2988 108.9805 108.5089 105.079 113.3221 110.4371 109.064 109.9457 108.6338 105.0894 114.6865 108.5035 109.8558 109.0212 108.6099 105.7895 113.9641 109.1615 110.0213 108.223 109.5354 105.5811 112.9305 109.2873 109.7015 109.7639 109.3773 105.5131 112.7753 109.8667 109.3465 109.1008 109.8444 105.6609 128.3329 127.268 104.3986 115.2922 108.8788 135.8198 110.0917 125.5946 124.3004 123.1108 110.1959 126.662 109.7692 108.6048 100.2701 112.9101 113.3772 111.0887 111.5587 111.4195 111.3574 107.7312 107.5266 107.0214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 12 4 4 15 15 14 14 14 1 1 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 25 25 26 26 8 8 27 27 28 28 9 9 13 13 9 9 12 12 4 4 11 11 2 2 2 29 29 29 30 30 30 1 1 1 2 2 2 2 2 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 4 12 12 14 14 15 15 15 13 13 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 13 10 11 3 13 16 29 30 11 14 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 12 13 12 13 12 13 1 11 1 11 1 11 1 10 1 10 4 14 4 14 2 3 2 3 31 32 33 31 32 33 31 32 33 -0.1946 179.5286 0.4548 -3.8842 178.0281 -76.5441 47.3367 163.8771 -0.1232 -178.8394 115.3706 -8.484 -123.4897 -7.7716 -131.6263 113.3681 -122.6847 113.4606 -1.5451 -55.2509 -177.3975 67.3931 68.467 -53.6796 -168.8891 -177.6257 60.2277 -54.9818 -83.1785 155.7079 40.2869 40.9442 -80.1694 164.4096 155.4399 34.3263 -81.0947 -42.6215 -165.1034 79.6641 79.2438 -43.2381 -158.4706 -165.9353 71.5828 -43.6497 65.0033 -56.9393 -172.4748 -173.3624 64.695 -50.8405 -58.7251 179.3323 63.7968 82.1361 -97.5921 -155.6487 24.6231 -40.331 139.9408 111.7189 -69.5386 -125.9075 52.835 -10.5234 168.2191 179.7216 0.9232 -0.5017 -179.3001 -179.8255 -1.0892 0.3947 179.131 -38.2243 143.7726 143.2352 -34.7679 -169.5848 -49.1374 70.2712 69.0863 -170.4663 -51.0577 -58.3766 62.0708 -178.5205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7751 LenP2D= 25733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.87D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00320 0.00341 0.00516 0.00596 0.00803 0.00945 0.01435 0.01482 0.01585 0.02127 0.02301 0.02962 0.03194 0.03318 0.03835 0.04368 0.04422 0.04623 0.04828 0.04986 0.05051 0.05123 0.05372 0.05672 0.05762 0.05859 0.05956 0.06038 0.06536 0.07083 0.07986 0.08717 0.08849 0.08873 0.08988 0.09423 0.09628 0.09884 0.11761 0.12571 0.12723 0.12831 0.13777 0.14784 0.15557 0.15855 0.16023 0.16055 0.19561 0.20787 0.22487 0.22784 0.23334 0.24476 0.24957 0.25151 0.27147 0.27725 0.27991 0.28480 0.28995 0.29146 0.30552 0.31101 0.32017 0.32156 0.32223 0.32454 0.32673 0.32707 0.32715 0.32781 0.32804 0.32821 0.32860 0.32996 0.33053 0.33291 0.33579 0.33778 0.33955 0.34106 0.34211 0.34898 0.36149 0.38359 0.39783 0.43504 0.49237 0.53914 0.56929 0.92794 RFO step: Lambda=-2.05320550D-07. 1 2 0.00120154 0.00000088 0.00000061 0.00000033 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 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 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 D85 D86 D87 D88 2.75494 2.65759 2.61719 2.83063 2.37935 2.58160 2.95118 2.93038 2.09302 2.09287 2.93627 2.09728 2.09284 2.94577 2.09225 2.09445 2.94728 2.09459 2.09314 2.84433 2.08380 2.09318 2.82965 2.09427 2.08907 2.62173 2.73064 2.81047 2.89349 2.08664 2.08098 2.08988 2.08506 2.08396 1.90464 2.03192 1.80896 2.02813 1.90188 1.90435 1.90800 1.86960 1.84289 2.02035 1.92150 1.89683 1.90882 1.86498 1.84219 2.01202 1.89818 1.91155 1.89353 1.88054 1.86235 2.02868 1.89633 1.90671 1.86201 1.90275 1.85987 1.96271 1.89464 1.90453 1.92599 1.89429 1.87983 2.00369 1.89369 1.90378 1.89486 1.89363 1.86976 2.17857 2.27748 1.82523 2.05730 1.91036 2.31549 1.97557 2.11389 2.19370 2.16456 1.96070 2.15791 1.93079 1.89662 1.80063 1.94563 1.95715 1.92713 1.91270 1.93361 1.93641 1.88920 1.88809 1.90264 0.00099 -3.13016 0.00267 -0.00998 3.13727 -1.50046 0.64088 2.68654 -0.00426 3.12989 1.87156 -0.30402 -2.31379 -0.29252 -2.46810 1.80532 -2.29660 1.81100 -0.19877 -0.94446 -3.07482 1.17919 1.21646 -0.91390 -2.94308 -3.07789 1.07494 -0.95423 -1.29525 2.88871 0.86618 0.88687 -1.21236 3.04830 2.87290 0.77368 -1.24885 -0.83037 -2.96646 1.27252 1.30248 -0.83361 -2.87782 -2.97066 1.17644 -0.86778 1.13968 -0.98327 -3.01452 -3.02594 1.13430 -0.89696 -1.02380 3.13644 1.10519 1.49770 -1.56698 -2.66720 0.55130 -0.61108 2.60742 1.83010 -1.30026 -2.33077 0.82205 -0.30438 2.84845 -3.08616 0.04490 -0.00498 3.12608 3.08231 -0.05144 0.00594 -3.12781 0.09836 -3.03760 -3.05165 0.09557 -3.04219 -0.95870 1.15715 1.12847 -3.07122 -0.95537 -1.04245 1.04104 -3.12630 0.00014 -0.00007 -0.00004 0.00000 -0.00015 -0.00010 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00002 0.00006 0.00009 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00002 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0.00008 0.00009 0.00024 0.00012 0.00031 0.00012 0.00001 0.00020 0.00017 0.00005 0.00024 -0.00047 -0.00067 -0.00048 -0.00052 -0.00072 -0.00052 -0.00049 -0.00069 -0.00050 -0.00001 -0.00003 0.00021 0.00002 0.00000 0.00024 -0.00002 -0.00004 0.00020 -0.00012 -0.00041 -0.00025 0.00010 -0.00019 -0.00003 -0.00012 -0.00041 -0.00025 -0.00008 -0.00165 0.00001 -0.00156 -0.00039 -0.00197 0.00184 0.00113 0.00225 0.00154 0.00200 0.00129 -0.00117 -0.00050 0.00007 0.00073 0.00135 0.00130 0.00000 -0.00005 -0.00080 -0.00070 -0.00074 -0.00064 -0.00066 -0.00058 -0.00064 -0.00049 -0.00041 -0.00048 -0.00061 -0.00053 -0.00059 2.75558 2.65731 2.61696 2.83073 2.37913 2.58141 2.95105 2.93039 2.09304 2.09289 2.93624 2.09732 2.09284 2.94558 2.09228 2.09448 2.94716 2.09459 2.09321 2.84433 2.08379 2.09324 2.82977 2.09431 2.08907 2.62180 2.73079 2.81084 2.89333 2.08666 2.08098 2.08984 2.08511 2.08404 1.90462 2.03194 1.80874 2.02803 1.90184 1.90442 1.90801 1.86966 1.84289 2.02024 1.92145 1.89691 1.90895 1.86496 1.84216 2.01203 1.89813 1.91151 1.89365 1.88061 1.86223 2.02894 1.89636 1.90663 1.86200 1.90265 1.85973 1.96312 1.89458 1.90462 1.92583 1.89420 1.87962 2.00394 1.89389 1.90361 1.89484 1.89351 1.86962 2.17888 2.27741 1.82506 2.05725 1.91051 2.31538 1.97582 2.11401 2.19333 2.16476 1.96051 2.15790 1.93061 1.89654 1.80068 1.94572 1.95732 1.92707 1.91277 1.93362 1.93648 1.88923 1.88801 1.90255 0.00110 -3.13083 0.00256 -0.01014 3.13721 -1.49899 0.64229 2.68786 -0.00433 3.12987 1.87163 -0.30401 -2.31376 -0.29237 -2.46800 1.80543 -2.29647 1.81108 -0.19867 -0.94423 -3.07470 1.17950 1.21658 -0.91389 -2.94288 -3.07772 1.07499 -0.95399 -1.29573 2.88804 0.86570 0.88635 -1.21307 3.04778 2.87241 0.77299 -1.24935 -0.83038 -2.96649 1.27272 1.30250 -0.83361 -2.87758 -2.97068 1.17639 -0.86758 1.13957 -0.98367 -3.01477 -3.02584 1.13410 -0.89699 -1.02391 3.13603 1.10494 1.49762 -1.56864 -2.66719 0.54974 -0.61147 2.60546 1.83195 -1.29913 -2.32852 0.82359 -0.30237 2.84974 -3.08733 0.04440 -0.00491 3.12681 3.08367 -0.05014 0.00594 -3.12787 0.09756 -3.03831 -3.05239 0.09493 -3.04284 -0.95928 1.15651 1.12798 -3.07164 -0.95585 -1.04306 1.04051 -3.12689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000024 0.004438 0.001201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.031744e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 15 15 15 16 16 16 4 12 14 15 14 13 6 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 12 13 14 16 29 30 31 32 33 1.4579 1.4063 1.385 1.4979 1.2591 1.3661 1.5617 1.5507 1.1076 1.1075 1.5538 1.1098 1.1075 1.5588 1.1072 1.1083 1.5596 1.1084 1.1076 1.5052 1.1027 1.1077 1.4974 1.1082 1.1055 1.3874 1.445 1.4872 1.5312 1.1042 1.1012 1.1059 1.1034 1.1028 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 14 1 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 12 1 1 10 4 4 11 2 2 3 2 2 2 16 16 29 15 15 15 31 31 32 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 15 13 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 13 13 10 11 11 11 14 14 3 13 13 16 29 30 29 30 30 31 32 33 32 33 33 109.1276 116.4203 103.646 116.2035 108.9699 109.1112 109.3201 107.12 105.5895 115.7576 110.0939 108.6801 109.3671 106.8552 105.5499 115.2801 108.7574 109.5237 108.4915 107.7469 106.7046 116.2348 108.6517 109.2466 106.6852 109.0195 106.5625 112.4549 108.555 109.1217 110.351 108.5348 107.7065 114.8032 108.5002 109.0788 108.5673 108.4971 107.1294 124.8229 130.4898 104.5781 117.8745 109.4554 132.6676 113.1919 121.1168 125.6898 124.0202 112.3396 123.6394 110.626 108.6684 103.1687 111.4763 112.1362 110.4167 109.5896 110.7877 110.9481 108.2434 108.1794 109.0133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D85 D86 D87 12 4 4 15 15 14 14 14 1 1 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 25 25 26 26 8 8 27 27 28 28 9 9 13 13 9 9 12 12 4 4 11 11 2 2 2 29 29 29 30 30 1 1 1 2 2 2 2 2 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 4 12 12 14 14 15 15 15 13 13 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 13 10 11 3 13 16 29 30 11 14 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 12 13 12 13 12 13 1 11 1 11 1 11 1 10 1 10 4 14 4 14 2 3 2 3 31 32 33 31 32 33 31 32 0.0568 -179.3452 0.1529 -0.5716 179.7523 -85.9697 36.7198 153.9273 -0.2443 179.3293 107.2325 -17.419 -132.5703 -16.76 -141.4115 103.4372 -131.5857 103.7628 -11.3885 -54.1138 -176.1742 67.5626 69.6978 -52.3626 -168.6258 -176.35 61.5896 -54.6736 -74.2124 165.5111 49.6286 50.8136 -69.4629 174.6546 164.6051 44.3286 -71.5539 -47.5767 -169.9655 72.9098 74.6264 -47.7624 -164.8871 -170.2064 67.4049 -49.7199 65.299 -56.337 -172.7193 -173.3737 64.9904 -51.392 -58.6592 179.7048 63.3225 85.8121 -89.7814 -152.8192 31.5873 -35.0121 149.3944 104.8572 -74.4992 -133.5434 47.1003 -17.4394 163.2042 -176.824 2.5726 -0.2853 179.1113 176.6036 -2.947 0.3402 -179.2104 5.6359 -174.0417 -174.8466 5.4758 -174.3044 -54.9294 66.2998 64.6568 -175.9681 -54.7389 -59.728 59.647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:16,15,5,6,7,8,9,10,11,12,13,14,4,3,2,1/CRV:9.3,10.3,11.3,12.3,13.2,14.1/rA:33OOO1N2CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s7;s8;s9;s1s10s11;s4s11;s2s3s13;s2;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.136867 0.000000 4.568471 2.267100 0.000000 1.371146 2.847308 3.570026 0.000000 4.280250 5.501818 5.182748 4.668211 0.000000 4.353096 6.558785 6.095315 5.121917 1.537268 0.000000 4.515174 4.884062 4.050615 4.571433 1.534705 2.583487 0.000000 3.486017 6.557477 6.416870 4.555150 2.567476 1.535956 3.655808 0.000000 3.719846 4.368925 3.184839 3.723555 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9.191641 5.921146 7.248055 8.282615 8.444235 3.106382 2.550691 1.790103 0.000000 6.293892 2.807671 2.885466 5.059578 7.571848 8.537193 6.407840 8.691821 5.536027 7.749306 5.255474 6.361430 4.315445 3.054930 2.183578 1.102786 7.320091 8.256666 8.480780 9.558757 5.909205 6.968863 9.687914 8.856479 4.740858 6.295569 7.803829 8.312842 2.514396 3.111175 1.788909 1.796212 0.000000 1.1089092 0.2907957 0.2491161 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= 188 188 189 189 189 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7714 LenP2D= 25534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.72D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -746.540941639245 -746.487705894205 0.053235745040 -746.731390912456 -0.243685018251 -746.756952096031 -0.025561183576 -746.882345442838 -0.125393346807 -746.886709248789 -0.004363805951 -746.887318365524 -0.000609116735 -746.887657864564 -0.000339499040 -746.887666107656 -0.000008243092 -746.887747672733 -0.000081565076 -746.887747402284 0.000000270448 -746.887748010617 -0.000000608333 -746.887748184513 -0.000000173896 -746.887748239950 -0.000000055437 -746.887748241768 -0.000000001818 -746.887748242114 -0.000000000347 -746.887748242119 -0.000000000005 -746.887748242102 0.000000000017 -746.887748242 18 7.440378005966e+02 -4.025548876769e+03 1.393333629969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.28777988e-01 9.04608743e-01 -2.61240184e-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 31 32 33 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027388200 -0.000315563 0.005102510 0.006124365 -0.012527360 -0.015101985 -0.008480513 0.044649449 0.053796494 -0.057413201 -0.011524284 -0.017015965 -0.003578619 0.006661238 -0.008432296 0.009148736 0.002840960 -0.002182562 -0.003276438 0.012158051 -0.004715122 0.013637551 -0.004234766 -0.001969342 -0.001851277 0.008972499 0.017439082 0.010741235 -0.008596846 0.007773924 -0.014065277 -0.008015292 0.001506886 0.001530969 -0.006747846 0.001482285 0.025611919 0.010813730 0.010077379 0.012247484 -0.041653265 -0.042056288 -0.001870084 0.002183436 -0.011219624 -0.006043678 -0.003441913 0.009275080 0.001118757 0.000390094 0.001320128 -0.001514048 0.000890831 0.000509066 0.000440797 -0.000797558 0.001190788 -0.000254794 -0.001047841 -0.000011833 -0.000022647 -0.000214737 -0.000075446 0.000313224 0.000038784 0.000595775 -0.000581227 -0.001121682 0.001531136 -0.000322706 0.000696096 0.000837635 0.005894239 -0.003047351 -0.003175325 -0.000127086 -0.000225837 -0.002238763 0.000882768 0.001118417 -0.003570693 -0.003849637 0.004631246 -0.000031887 -0.002687938 0.001025668 0.000022368 -0.005506759 0.004362869 0.003623250 -0.004961800 0.003050507 -0.002047429 0.000352223 -0.002892567 -0.003558713 0.000975265 0.001920833 0.001319487 0.057413201 0.012910555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -746.903820287358 -746.903941976655 -0.000121689297 -746.903941276296 0.000000700359 -746.903992552784 -0.000051276488 -746.903987149369 0.000005403415 -746.903993192348 -0.000006042978 -746.903993250146 -0.000000057798 -746.903993317079 -0.000000066933 -746.903993319672 -0.000000002593 -746.903993319843 -0.000000000170 -746.903993319833 0.000000000010 -746.903993319877 -0.000000000044 -746.903993320 12 7.433131205475e+02 -3.995427457881e+03 1.378856799847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.848809 -18.808360 -18.766613 -14.056898 -10.041501 -9.970956 -9.958411 -9.955362 -9.926094 -9.921940 -9.907828 -9.904854 -9.898740 -9.895199 -9.894886 -9.892719 -1.040934 -1.012481 -0.934686 -0.806741 -0.766110 -0.717500 -0.710800 -0.702337 -0.642227 -0.624742 -0.612766 -0.569803 -0.547717 -0.529999 -0.499835 -0.496912 -0.463216 -0.431728 -0.425213 -0.421255 -0.411534 -0.405408 -0.399386 -0.397695 -0.391751 -0.375935 -0.364551 -0.357517 -0.346615 -0.342901 -0.332379 -0.329531 -0.326142 -0.321973 -0.309055 -0.296276 -0.283922 -0.280498 -0.275835 -0.262519 -0.258681 -0.256808 -0.236196 -0.221761 -0.094126 -0.035005 0.016428 0.045201 0.050863 0.075760 0.086421 0.091472 0.097281 0.099809 0.102322 0.106200 0.121509 0.127487 0.134072 0.142125 0.146702 0.151738 0.155447 0.159129 0.168564 0.181025 0.181967 0.183306 0.192003 0.195619 0.197340 0.202600 0.211522 0.224285 0.235457 0.244174 0.249238 0.252640 0.255920 0.265060 0.268780 0.280065 0.280841 0.291363 0.296825 0.302283 0.307488 0.313656 0.320587 0.325712 0.336302 0.352014 0.360824 0.364722 0.376245 0.381866 0.402887 0.404522 0.407339 0.414577 0.426162 0.440389 0.443364 0.457382 0.458952 0.470050 0.491717 0.505080 0.511303 0.515533 0.524499 0.548436 0.561214 0.570495 0.588143 0.603540 0.628629 0.638720 0.675385 0.694569 0.717260 0.750398 0.761755 0.777178 0.825162 0.832028 0.855270 0.858436 0.882262 0.896287 0.904675 0.926662 0.943484 0.965087 0.983476 1.003457 1.017422 1.041678 1.057223 1.068064 1.078758 1.087507 1.098537 1.103720 1.106008 1.116954 1.135706 1.140772 1.154449 1.185762 1.200294 1.230947 1.272924 1.296576 1.309087 1.371323 1.420989 1.431963 1.490838 1.685075 1.703364 1.768051 22.320374 22.483790 22.505463 22.523387 22.570569 22.612207 22.617153 22.644508 22.656590 22.664335 22.688642 22.766032 31.486017 41.488902 41.512648 41.550713 29.115724 29.115354 29.117052 22.047571 15.955765 15.953690 15.959582 15.950899 15.952733 15.956725 15.958620 15.957032 15.958773 15.958453 15.956845 15.958399 2.399193 2.489675 2.809111 2.171218 1.546918 1.520456 1.474501 1.574664 1.568203 1.645985 1.607238 1.590292 1.388725 1.685175 1.379773 1.690684 1.398094 1.187136 1.445211 1.214576 1.415252 1.425215 1.518817 1.301526 1.438805 1.307759 1.500057 1.440454 1.312765 1.403640 1.606232 1.402577 1.408476 1.297242 1.276840 1.869296 1.259268 1.319760 1.279193 1.925020 2.208613 2.089105 2.457168 1.533434 2.261563 1.967914 3.017384 2.089839 2.234232 1.193954 1.437197 1.274655 1.111576 1.148153 1.100948 1.144733 1.114687 1.453427 1.192495 1.321077 1.425778 1.190541 0.950861 1.322575 1.215040 1.558939 1.375710 1.545845 1.313030 1.415502 1.311562 1.859696 1.598021 1.450691 1.904210 1.558274 1.137253 1.427106 1.338535 1.409250 1.390825 1.322419 1.956070 1.511691 1.440347 1.412454 1.762545 1.492305 1.803392 1.535931 1.736281 1.657437 2.061398 2.036509 2.047077 1.931923 2.308978 1.915741 1.896319 2.416154 2.697682 2.130911 1.877084 2.037841 2.484437 2.423841 2.020085 1.834847 1.851896 2.349020 2.654379 1.949378 1.893930 1.807174 2.408775 1.873668 2.094731 2.237407 2.293754 2.189088 2.286176 2.305152 2.535195 2.522713 2.612577 2.668590 2.887943 2.731531 2.888183 2.814138 2.938367 2.683572 2.831637 2.982180 2.994962 2.940832 2.831495 2.922005 2.923564 2.847003 2.633344 2.597086 2.770788 2.739588 2.676768 2.697373 2.655496 2.704370 2.793150 2.782959 2.940992 3.079014 2.708820 2.835210 2.827337 2.889704 3.948448 3.078552 2.944243 5.037224 5.320615 5.350278 57.416108 57.407208 57.416103 57.414094 57.413444 57.381421 57.398503 57.389580 57.388634 57.385057 57.374959 57.396499 80.064600 105.842670 105.848526 105.840512 7.433131205475D+02 PT3110.600S 2018-03-23T11:25:47.000+01:00 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 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.184464 -0.229535 -0.213130 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13265 0.85891 0.98004 0.91800 0.97380 1.19133 1.17335 0.22705 0.37123 0.38469 1.13242 0.85924 0.95410 0.90163 0.99244 1.19983 1.21831 0.17375 0.38866 0.42015 1.13253 0.85916 0.97431 0.86644 1.29234 1.04045 1.04180 0.44586 0.23382 0.36667 1.16046 0.82946 0.94990 0.85631 0.76056 0.96502 0.96440 0.08129 0.16750 0.26271 1.17431 0.81423 0.72294 0.63883 0.86149 0.90793 0.88113 0.09860 0.14520 0.16532 1.17432 0.81426 0.72379 0.63484 0.89116 0.85134 0.90543 0.14268 0.07714 0.15801 1.17433 0.81421 0.72637 0.62395 0.89002 0.87274 0.88022 0.15297 0.16214 0.12590 1.17434 0.81422 0.72712 0.62748 0.88135 0.85869 0.90076 0.16768 0.06520 0.18642 1.17424 0.81418 0.71972 0.68811 0.93381 0.85813 0.89071 0.18356 0.09422 0.15841 1.17423 0.81421 0.72250 0.67096 0.84485 0.93094 0.91433 0.09816 0.17468 0.17915 1.17431 0.81386 0.75029 0.42146 0.87236 0.90257 0.84289 -0.04165 -0.03727 0.12901 1.17448 0.81380 0.77734 0.36476 0.90907 0.81982 0.78771 -0.09551 0.05317 0.14128 1.17433 0.81377 0.76487 0.46196 0.91319 0.84933 0.83847 0.06521 0.05302 0.19487 1.17458 0.81378 0.80009 0.24463 0.85340 0.84833 0.75650 0.06427 0.09186 0.13863 1.17445 0.81419 0.75185 0.60690 0.71735 0.91691 0.93812 0.05572 0.15036 0.13163 1.17423 0.81440 0.72793 0.67520 0.90554 0.93388 0.87944 0.18513 0.22403 0.14586 0.51388 0.27288 0.51579 0.27576 0.51347 0.29509 0.51525 0.27850 0.51291 0.25769 0.51478 0.27578 0.51452 0.27307 0.51311 0.26644 0.50870 0.24275 0.51420 0.28427 0.50886 0.27017 0.50881 0.25376 0.51048 0.25759 0.51547 0.25383 0.50696 0.27471 0.50805 0.25776 0.50859 0.24342 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 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.211054 -0.240523 -0.253390 0.002405 -0.409973 -0.372965 -0.422864 -0.403240 -0.515093 -0.524013 0.172165 0.254070 -0.129026 0.213926 -0.257475 -0.665641 0.213236 0.208448 0.191438 0.206250 0.229401 0.209432 0.212408 0.220453 0.248551 0.201529 0.220974 0.237432 0.231931 0.230699 0.218332 0.234188 0.247990 0.00000 5.84823720e-01 6.71466395e-01 4.84618096e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4865 1.7067 1.2318 2.5768 -72.9586 -103.7599 -95.7334 -3.0823 2.5584 -5.8672 17.8587 -12.9426 -4.9161 -3.0823 2.5584 -5.8672 -71.5233 14.3189 55.8786 14.7667 0.9626 4.8738 -3.5929 8.3583 26.6662 6.0951 -3974.6459 -1072.2193 -381.9624 -45.7896 9.4403 18.1254 -80.1632 -52.3288 -55.5589 -924.2677 -797.6419 -245.4873 -44.7987 -22.3984 -0.5107 0 -746.9039933 6.023E-9 5.813E-5 13.2774827,-9.6224972,-3.6549855,-2.2916066,1.902119,-4.3621027 C01 [X(C12H17N1O3)] 0.5848237 0.6714664 0.4846181 @ 0.000171683 0.000018990 0.000064917 0.000055542 0.000003111 0.000007375 0.000023288 -0.000133125 -0.000062261 -0.000164311 0.000103733 0.000056221 0.000019415 -0.000003572 0.000003625 -0.000008113 0.000010055 -0.000023473 -0.000017857 -0.000024819 0.000040590 -0.000014537 -0.000009958 0.000047834 -0.000002040 0.000018403 -0.000031054 0.000064650 0.000035748 0.000009909 0.000072728 0.000129783 0.000048675 -0.000091927 -0.000114044 -0.000079109 0.000041839 -0.000256163 -0.000133232 -0.000129114 0.000222484 0.000089220 -0.000029512 -0.000028328 0.000022214 0.000017776 0.000011142 -0.000053131 0.000002800 -0.000011419 -0.000003981 0.000001516 0.000003701 -0.000005739 -0.000007404 0.000017800 0.000012812 0.000001086 -0.000002275 0.000006982 -0.000000005 0.000008927 -0.000010351 0.000001609 0.000011745 -0.000008110 -0.000000970 0.000006194 -0.000007901 -0.000003415 -0.000008695 -0.000011311 0.000001177 0.000004091 -0.000011360 -0.000008659 -0.000002090 0.000020798 -0.000014054 -0.000012690 0.000013010 0.000004152 0.000009873 0.000010227 -0.000000488 0.000002605 -0.000021258 0.000000318 -0.000000423 -0.000008496 0.000011612 0.000002619 -0.000005869 -0.000000656 -0.000015878 0.000003316 0.000001871 0.000002472 0.000018910 206.1332999999999 AuxInfo=1/0/N:16,15,5,6,7,8,9,10,11,12,13,14,4,3,2,1/CRV:9.3,10.3,11.3,12.3,13.2,14.1/rA:33OOO1N2CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s7;s8;s9;s1s10s11;s4s11;s2s3s13;s2;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000281511 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,5,6,7,8,9,10,11,12,13,14,4,3,2,1/CRV:9.3,10.3,11.3,12.3,13.2,14.1/rA:33OOO1N2CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s7;s8;s9;s1s10s11;s4s11;s2s3s13;s2;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24906.inp" -scrdir="/scratch/" chk=000281511-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 000281511 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000455 0.000121 0.052645 0.020010 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.359132e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1126.3534979382 194 452 194 60 60 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 33 33 33 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 0 206.1332999999999 AuxInfo=1/0/N:16,15,5,6,7,8,9,10,11,12,13,14,4,3,2,1/CRV:9.3,10.3,11.3,12.3,13.2,14.1/rA:33OOO1N2CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s7;s8;s9;s1s10s11;s4s11;s2s3s13;s2;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.148302 0.000000 4.635347 2.335531 0.000000 1.457851 2.724584 3.641663 0.000000 4.294479 5.996172 4.766395 4.721272 0.000000 4.411371 6.994955 5.891424 5.251173 1.561697 0.000000 4.509512 5.313742 3.633244 4.603183 1.550693 2.642388 0.000000 3.513384 6.891779 6.270409 4.670020 2.638604 1.553808 3.685631 0.000000 3.732256 4.643393 3.107765 3.810569 2.626630 3.174804 1.558836 3.717771 0.000000 2.487780 6.085001 5.672672 3.738035 3.376724 2.643726 3.877514 1.559633 3.264905 0.000000 2.280843 3.764768 3.032179 2.347147 3.014440 3.500647 2.547121 3.439930 1.505157 2.642506 0.000000 1.406333 4.587879 4.338400 2.333819 3.256161 3.235806 3.391348 2.575660 2.564204 1.497388 1.387357 0.000000 2.220664 2.386586 2.423196 1.366123 4.025604 4.757451 3.536307 4.568499 2.679166 3.727915 1.444992 2.240967 0.000000 3.657761 1.384959 1.259099 2.485580 4.810253 5.813909 3.987537 5.883425 3.291119 5.144008 2.609092 3.686550 1.487235 0.000000 5.643869 1.497905 2.771979 4.221396 7.063553 8.196645 6.218877 8.250590 5.665848 7.499612 5.047228 6.009308 3.772240 2.451117 0.000000 6.358854 2.490800 3.346386 5.002971 7.966628 8.981101 6.943593 9.029679 6.146618 8.099700 5.649996 6.648046 4.495520 3.222309 1.531171 0.000000 3.618214 5.401178 4.568784 3.986213 1.107577 2.188647 2.183538 2.644368 2.954299 3.261523 2.791549 2.882925 3.506868 4.372686 6.540491 7.571022 0.000000 5.296434 6.709438 5.384418 5.648203 1.107498 2.190430 2.154603 3.428557 3.542408 4.400390 4.052936 4.339582 4.943354 5.556818 7.654916 8.635701 1.764251 0.000000 4.835024 7.268265 5.951213 5.650160 2.204896 1.109836 2.675768 2.188560 2.952074 2.832177 3.613960 3.501192 5.008937 6.002771 8.425736 9.044690 3.032172 2.831276 0.000000 5.349697 7.967970 6.843125 6.225378 2.184792 1.107484 3.431815 2.153778 4.205654 3.537749 4.581623 4.267035 5.785874 6.806134 9.141105 9.988870 2.809045 2.288471 1.765576 0.000000 4.815016 4.806312 3.047706 4.595205 2.175925 3.568563 1.107172 4.528901 2.179584 4.691119 2.904782 3.935020 3.463451 3.550184 5.538450 6.374781 2.453667 2.479633 3.751632 4.267670 0.000000 5.507277 6.220143 4.304076 5.648232 2.186736 2.958531 1.108335 4.253815 2.170630 4.551145 3.471581 4.289431 4.528904 4.862360 7.006846 7.615035 3.091478 2.445885 2.677438 3.555268 1.777549 0.000000 4.344444 7.937710 7.324745 5.617519 3.554414 2.178187 4.617123 1.108410 4.632144 2.157244 4.438161 3.481690 5.595074 6.940710 9.316184 10.049313 3.677208 4.197717 2.570876 2.367295 5.527702 5.025458 0.000000 3.379891 6.773273 6.407764 4.494037 2.813159 2.185367 4.067988 1.107640 4.264909 2.187529 3.737496 2.821288 4.596583 5.903884 8.141984 9.068395 2.426511 3.463787 3.098447 2.556042 4.708156 4.784343 1.776342 0.000000 4.407652 4.376514 2.511860 4.179397 3.544097 4.224416 2.177128 4.816777 1.102699 4.257404 2.153103 3.412921 2.886559 3.017452 5.179079 5.475379 3.861722 4.322140 3.906896 5.213701 2.414795 2.531933 5.714530 5.348419 0.000000 4.061608 5.562245 4.107691 4.440706 2.979159 2.976540 2.188176 3.478023 1.107664 2.957033 2.133626 2.731415 3.480260 4.249581 6.624764 6.972706 3.498828 3.909006 2.419241 3.991378 3.079825 2.426206 4.197155 4.270190 1.784891 0.000000 3.276818 6.507554 5.840516 4.386504 3.744011 2.858945 3.957503 2.181181 3.147164 1.108239 2.910741 2.127716 4.158472 5.467742 7.858200 8.285729 3.914161 4.761655 2.599504 3.760704 4.894541 4.415636 2.501821 3.092783 4.043839 2.491134 0.000000 2.536911 6.531264 6.453356 3.960268 4.367635 3.567035 4.955448 2.186712 4.288679 1.105490 3.458691 2.124764 4.291716 5.766484 7.999296 8.579901 4.108215 5.348480 3.810498 4.312931 5.715678 5.655301 2.418388 2.532395 5.225713 3.978616 1.781007 0.000000 6.044009 2.126460 2.455354 4.692634 6.745955 8.009902 5.830330 8.260841 5.506528 7.676168 5.125752 6.221807 4.012111 2.577139 1.104202 2.191289 6.301189 7.209200 8.239136 8.895487 5.014914 6.537918 9.351581 8.160215 4.965893 6.530315 8.018260 8.296359 0.000000 6.027192 2.051331 3.759610 4.572041 7.712019 8.856435 7.021670 8.808644 6.541986 8.087684 5.777372 6.592483 4.408909 3.266585 1.101210 2.197238 7.069352 8.269603 9.185507 9.766992 6.312623 7.872268 9.872240 8.579194 6.156590 7.513597 8.552079 8.494117 1.811156 0.000000 7.433639 3.443948 4.163152 6.054783 8.860486 9.946393 7.796324 10.062295 7.093456 9.176162 6.686288 7.721512 5.543162 4.201889 2.168647 1.105916 8.478675 9.458143 10.008648 10.930438 7.143894 8.412277 11.095832 10.082802 6.360699 7.939489 9.357205 9.674685 2.558042 2.534286 0.000000 6.217886 2.715166 4.016030 4.892631 8.399047 9.282808 7.462646 9.156450 6.509960 8.092575 5.832692 6.661764 4.630240 3.609217 2.181993 1.103366 7.948656 9.158458 9.345575 10.324163 7.007644 8.188681 10.131449 9.191641 5.921145 7.248055 8.282615 8.444236 3.106382 2.550691 1.790102 0.000000 6.293891 2.807670 2.885466 5.059577 7.571847 8.537193 6.407839 8.691820 5.536026 7.749305 5.255474 6.361429 4.315444 3.054930 2.183577 1.102785 7.320090 8.256665 8.480779 9.558756 5.909205 6.968862 9.687913 8.856479 4.740858 6.295569 7.803829 8.312842 2.514395 3.111175 1.788909 1.796211 0.000000 C12H17NO3 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 0 206.1332999999999 AuxInfo=1/0/N:16,15,5,6,7,8,9,10,11,12,13,14,4,3,2,1/CRV:9.3,10.3,11.3,12.3,13.2,14.1/rA:33OOO1N2CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s7;s8;s9;s1s10s11;s4s11;s2s3s13;s2;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1089089 0.2907957 0.2491161 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= 8515 NPrTT= 43165 LenC2= 7714 LenP2D= 25534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.72D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -746.560908941377 -746.653638489527 -0.092729548150 -746.659841982657 -0.006203493130 -746.310664508318 0.349177474340 -746.881814269544 -0.571149761227 -746.897757725493 -0.015943455949 -746.903085082261 -0.005327356768 -746.903874811039 -0.000789728778 -746.903880110848 -0.000005299809 -746.903897220238 -0.000017109390 -746.903945583842 -0.000048363604 -746.903945787268 -0.000000203426 -746.903945830349 -0.000000043081 -746.903945978288 -0.000000147940 -746.903946006931 -0.000000028642 -746.903946007553 -0.000000000622 -746.903946007681 -0.000000000129 -746.903946007709 -0.000000000028 -746.903946007694 0.000000000015 -746.903946008 19 7.433134105733e+02 -3.995427688344e+03 1.378856833825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615151. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 2.48D+02 8.71D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 2.00D+02 4.08D+00. 99 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 7.05D-01 7.74D-02. 99 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 1.83D-04 1.12D-03. 54 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 1.66D-08 1.33D-05. 6 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 2.59D-12 1.87D-07. 2 vectors produced by pass 6 Test12= 8.04D-15 1.00D-09 XBig12= 6.05D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 458 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.047 -4.746 137.271 6.859 4.788 103.152 290.619 -10.559 286.552 26.309 34.402 179.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1976.700S 2018-03-23T11:34:07.000+01:00 -18.84881 -18.80836 -18.76663 -14.05689 -10.04150 -9.97096 -9.95841 -9.95534 -9.92608 -9.92194 -9.90782 -9.90484 -9.89874 -9.89519 -9.89489 -9.89272 -1.04093 -1.01248 -0.93469 -0.80674 -0.76610 -0.71750 -0.71080 -0.70234 -0.64223 -0.62474 -0.61276 -0.56980 -0.54772 -0.53000 -0.49983 -0.49691 -0.46321 -0.43173 -0.42521 -0.42125 -0.41153 -0.40541 -0.39939 -0.39769 -0.39175 -0.37594 -0.36455 -0.35752 -0.34661 -0.34290 -0.33238 -0.32953 -0.32614 -0.32197 -0.30906 -0.29628 -0.28393 -0.28050 -0.27584 -0.26252 -0.25868 -0.25680 -0.23620 -0.22176 -0.09413 -0.03501 0.01643 0.04520 0.05087 0.07577 0.08643 0.09148 0.09731 0.09981 0.10233 0.10621 0.12151 0.12749 0.13408 0.14212 0.14670 0.15174 0.15545 0.15914 0.16857 0.18103 0.18197 0.18331 0.19201 0.19562 0.19734 0.20260 0.21153 0.22428 0.23547 0.24418 0.24924 0.25265 0.25592 0.26506 0.26877 0.28006 0.28085 0.29137 0.29683 0.30231 0.30749 0.31367 0.32060 0.32575 0.33631 0.35204 0.36081 0.36473 0.37623 0.38189 0.40289 0.40454 0.40737 0.41459 0.42616 0.44041 0.44334 0.45738 0.45896 0.47007 0.49172 0.50511 0.51128 0.51554 0.52450 0.54844 0.56118 0.57047 0.58815 0.60358 0.62863 0.63878 0.67539 0.69455 0.71724 0.75042 0.76175 0.77717 0.82517 0.83203 0.85526 0.85845 0.88226 0.89628 0.90467 0.92667 0.94347 0.96508 0.98348 1.00347 1.01742 1.04168 1.05723 1.06807 1.07876 1.08751 1.09854 1.10371 1.10600 1.11695 1.13571 1.14077 1.15444 1.18576 1.20031 1.23095 1.27292 1.29656 1.30908 1.37131 1.42101 1.43196 1.49084 1.68508 1.70337 1.76804 22.32038 22.48379 22.50546 22.52339 22.57057 22.61220 22.61716 22.64451 22.65659 22.66434 22.68864 22.76604 31.48603 41.48890 41.51265 41.55071 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 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.211041 -0.240508 -0.253405 0.002370 -0.410125 -0.372677 -0.423160 -0.403265 -0.514662 -0.524092 0.172135 0.254092 -0.128904 0.213942 -0.257518 -0.665651 0.213278 0.208468 0.191349 0.206216 0.229413 0.209440 0.212402 0.220452 0.248469 0.201371 0.220995 0.237432 0.231960 0.230702 0.218336 0.234199 0.247985 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 O O O N C C C C C C C C C C C C -0.211041 -0.240508 -0.253405 0.002370 0.011622 0.024888 0.015693 0.029589 -0.064822 -0.065665 0.172135 0.254092 -0.128904 0.213942 0.205144 0.034869 0.00000 5.89883762e-01 7.46451438e-01 3.50253933e-01 1.91046614e+02 -4.74585686e+00 1.37271458e+02 6.85862412e+00 4.78824302e+00 1.03152388e+02 -18.2378 -9.1985 -5.4316 -0.0008 -0.0004 0.0001 20.6482 42.0027 72.8857 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3091 41.6242 72.8767 80.5583 103.6019 105.9659 149.1091 197.0187 204.2999 226.9943 243.6379 276.7953 306.6531 321.5262 342.0884 364.5532 391.3121 430.0311 451.3416 477.1398 520.2005 599.3092 610.9307 683.6896 690.8300 734.2411 737.4759 759.0122 787.5798 814.2937 821.4220 826.1273 848.9861 859.9260 880.0018 925.7828 955.1646 990.6164 995.2817 1025.5892 1045.6863 1061.1562 1087.2944 1095.0554 1128.6422 1131.7871 1156.9475 1168.0168 1196.3368 1213.2845 1240.3298 1251.4670 1271.5580 1277.8577 1280.4453 1314.7341 1320.5940 1334.2893 1340.6133 1346.2797 1348.6618 1359.4978 1378.8109 1390.5233 1445.5408 1453.7281 1458.0627 1461.1325 1462.6659 1463.9527 1468.6664 1474.0363 1479.1749 1485.0188 1597.4144 1612.9070 2967.3303 2975.6171 2977.9931 2981.4749 2983.0584 2990.9503 2994.3463 3019.6817 3031.3973 3033.0943 3038.6125 3045.5424 3056.1376 3077.0067 3089.7948 3096.5643 3122.5976 4.4957 3.5810 4.4002 4.1029 2.9794 4.3686 2.5753 2.9781 1.6930 1.6612 2.9421 3.9168 2.7645 1.9427 3.9243 3.5936 3.2776 3.4173 1.9984 3.8727 3.7997 7.4831 4.3091 3.4315 3.6922 2.1423 2.8776 3.5802 3.3755 1.5364 2.2922 2.8433 6.4770 2.4345 1.9957 2.8260 2.2457 2.1863 2.5200 3.0909 1.9341 2.4688 2.3557 2.1640 3.4329 1.9836 1.6894 1.3286 1.4320 1.5045 1.4176 2.1545 1.3090 1.1220 1.1737 1.3560 1.3546 1.3423 1.7902 1.4020 1.4759 1.3771 3.0443 1.2440 1.9070 1.2009 1.1038 1.2893 1.0651 1.1791 1.1773 1.1000 1.0877 1.0569 9.1592 9.1087 1.0615 1.0612 1.0615 1.0641 1.0642 1.0664 1.0361 1.0993 1.0601 1.0968 1.1005 1.1009 1.0987 1.0965 1.0974 1.1026 1.1062 0.0011 0.0037 0.0138 0.0157 0.0188 0.0289 0.0337 0.0681 0.0416 0.0504 0.1029 0.1768 0.1532 0.1183 0.2706 0.2814 0.2957 0.3723 0.2399 0.5195 0.6058 1.5836 0.9476 0.9450 1.0382 0.6805 0.9221 1.2152 1.2336 0.6002 0.9113 1.1433 2.7506 1.0607 0.9105 1.4270 1.2071 1.2641 1.4708 1.9155 1.2460 1.6380 1.6409 1.5289 2.5765 1.4970 1.3323 1.0679 1.2075 1.3049 1.2849 1.9881 1.2470 1.0795 1.1338 1.3810 1.3918 1.4080 1.8956 1.4972 1.5816 1.4996 3.4100 1.4172 2.3478 1.4952 1.3826 1.6217 1.3425 1.4888 1.4962 1.4082 1.4022 1.3732 13.7703 13.9613 5.5070 5.5360 5.5462 5.5733 5.5795 5.6206 5.4734 5.9062 5.7398 5.9451 5.9865 6.0165 6.0462 6.1169 6.1729 6.2289 6.3551 2.0857 1.0897 0.7040 1.7214 0.9699 0.3448 2.7287 0.3761 0.8162 2.9127 0.3651 0.4123 15.2152 1.1409 7.4592 0.5723 1.5732 3.6880 0.7309 0.4808 0.7740 3.8476 3.1086 2.1395 7.5474 9.8920 14.0927 4.0081 5.3627 14.6731 0.4995 4.4993 20.2583 6.1869 6.3889 23.4493 1.4330 0.1233 4.2852 105.1821 9.2885 23.7865 116.8283 14.1889 129.8818 24.6678 38.7048 30.7376 30.2308 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