Gaussian 09 GINC-KIMIK2020 CBGUSER 000280235 EM64L-G09RevD.01 21-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 266.18679999999983 0 1 AuxInfo=1/0/N:20,21,14,18,13,12,11,9,7,17,10,8,6,5,19,16,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:40OOONCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s4s8;s5;s6;s8;s10;s10;s1s11;s2s12s15;s13;s14;s3s17s18;s17;s1;s5;s7;s7;s9;s9;s4;s11;s12;s13;s14;s18;s20;s20;s20;s2;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27906.inp" -scrdir="/scratch/" chk=000280235.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 000280235 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 16 16 16 14 12 12 12 12 12 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 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 17 17 18 18 20 20 20 21 21 21 15 21 16 36 19 40 7 9 27 6 7 10 22 8 11 23 24 9 12 25 26 13 14 15 28 16 29 17 30 18 31 16 19 20 19 32 33 34 35 37 38 39 1.3752 1.4505 1.3842 0.9885 1.3792 0.9873 1.4906 1.495 1.0266 1.513 1.5486 1.5125 1.127 1.4064 1.401 1.1116 1.1108 1.5087 1.404 1.1146 1.118 1.4087 1.398 1.4011 1.0925 1.3955 1.0869 1.3936 1.0911 1.4001 1.0895 1.4158 1.4178 1.4897 1.3963 1.0851 1.1011 1.1018 1.0959 1.0949 1.0947 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 15 16 19 7 7 9 6 6 6 7 7 10 5 5 8 4 4 4 5 5 23 6 6 9 4 4 4 8 8 25 5 5 13 6 6 15 8 8 16 10 10 17 10 10 18 1 1 11 2 2 12 13 13 19 14 14 19 3 3 17 17 17 17 33 33 34 1 1 1 37 37 38 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 36 40 9 27 27 7 10 22 10 22 22 8 11 11 5 23 24 23 24 24 9 12 12 8 25 26 25 26 26 13 14 14 15 28 28 16 29 29 17 30 30 18 31 31 11 16 16 12 15 15 19 20 20 19 32 32 17 18 18 33 34 35 34 35 35 37 38 39 38 39 39 117.6697 110.8655 111.5776 112.1619 109.5091 108.929 110.8817 113.8944 105.8651 108.7642 107.5704 109.6565 120.0332 120.0527 119.8522 108.243 108.1283 113.6854 109.5522 110.0469 107.1169 122.3948 119.862 117.7422 113.3137 112.6783 105.7635 108.6315 109.2196 106.9728 120.4366 119.7568 119.795 120.6994 120.8339 118.4666 120.1094 120.1245 119.7654 121.213 119.149 119.6336 120.4787 120.3598 119.1614 113.225 127.71 119.0648 121.7836 117.8087 120.4077 117.5506 122.4786 119.9706 118.7051 120.2621 121.0328 115.485 122.2577 122.2573 110.8802 110.7277 112.9807 106.2845 107.9639 107.7139 110.0468 110.0997 101.7998 110.8791 111.8311 111.8386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 21 21 15 15 15 36 36 40 40 9 9 9 27 27 27 7 7 7 27 27 27 7 7 10 10 22 22 6 6 6 10 10 10 22 22 22 6 6 7 7 22 22 5 5 11 11 5 5 8 8 6 6 6 12 12 12 6 6 9 9 5 5 14 14 5 5 13 13 6 6 28 28 8 8 29 29 10 10 30 30 10 10 31 31 1 1 11 11 13 13 20 20 13 13 13 19 19 19 14 14 32 32 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 18 18 18 18 15 15 21 21 21 16 16 19 19 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 19 19 19 19 11 16 37 38 39 12 15 17 18 5 23 24 5 23 24 8 25 26 8 25 26 8 11 8 11 8 11 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 9 12 9 12 15 28 15 28 4 25 26 4 25 26 16 29 16 29 17 30 17 30 18 31 18 31 1 16 1 16 2 15 2 15 19 20 19 20 19 32 19 32 2 12 2 12 3 18 3 18 33 34 35 33 34 35 3 17 3 17 178.7298 -1.4184 61.8063 -60.7086 -179.4671 -1.4294 178.536 -179.0812 0.9344 -65.46 175.9396 57.1366 173.4811 54.8807 -63.9223 42.3698 -81.4867 161.9812 163.7623 39.9058 -76.6263 -24.8371 158.028 -147.901 34.9641 91.5424 -85.5925 54.9999 172.6921 -69.7872 -179.0224 -61.3302 56.1904 -60.3224 57.3698 174.8904 50.573 -130.6715 -73.6381 105.1173 168.9811 -12.2635 2.4518 -177.9111 179.5925 -0.7704 177.8727 -2.2733 0.7326 -179.4135 -10.3658 115.6742 -127.9803 169.9898 -63.9701 52.3754 0.3413 -179.963 179.995 -0.3092 178.6327 -2.132 -0.1222 179.113 -178.6111 1.453 0.1525 -179.7835 179.6058 -0.26 -0.2515 179.8826 -179.9037 0.1318 0.3995 -179.565 -0.0302 179.8011 -179.2618 0.5695 -0.0285 -179.9075 179.9082 0.0292 0.016 179.9819 179.8602 -0.174 -179.8257 0.1588 0.3386 -179.6769 120.5188 -121.7554 -0.8351 -59.6538 58.072 178.9922 179.853 -0.1304 -0.2689 179.7477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11925 LenP2D= 38146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.63D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00298 0.00490 0.00569 0.00663 0.00831 0.00914 0.01266 0.01457 0.01555 0.01653 0.01757 0.01858 0.01891 0.01964 0.01972 0.02020 0.02044 0.02064 0.02074 0.02085 0.02094 0.02100 0.02104 0.02118 0.02212 0.02338 0.03404 0.04440 0.04876 0.05549 0.05861 0.06350 0.06717 0.07238 0.07355 0.08167 0.08647 0.09389 0.09784 0.09985 0.10587 0.11944 0.14301 0.14564 0.15797 0.15845 0.15896 0.15985 0.15994 0.16000 0.16003 0.16016 0.16030 0.16053 0.16109 0.16571 0.18550 0.18960 0.21448 0.22019 0.22636 0.23016 0.23392 0.24251 0.24363 0.24660 0.24903 0.24973 0.25009 0.25353 0.26528 0.28455 0.30085 0.30359 0.30933 0.31166 0.31653 0.31799 0.32204 0.32281 0.32452 0.33039 0.33075 0.33494 0.33595 0.34017 0.34160 0.34309 0.34486 0.34622 0.34690 0.34873 0.35069 0.35352 0.36681 0.39050 0.40488 0.41287 0.41579 0.41864 0.43635 0.43782 0.44339 0.45215 0.45341 0.45916 0.46328 0.47060 0.47199 0.48427 0.49802 0.49945 0.51942 RFO step: Lambda=-1.64227738D-07. 1 2 3 0.00122867 0.00000191 0.00000000 0.00000164 0.00000049 0.00000049 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 R39 R40 R41 R42 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 A72 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.65904 2.79193 2.66987 1.86931 2.66871 1.86945 2.78533 2.78458 1.93943 2.90456 2.93772 2.88650 2.09613 2.68488 2.67739 2.08683 2.11511 2.88329 2.67336 2.12143 2.09150 2.68501 2.67194 2.66204 2.06883 2.66333 2.07933 2.66800 2.07312 2.66999 2.07263 2.69197 2.68795 2.86131 2.66831 2.07540 2.08940 2.08924 2.08461 2.08271 2.09323 2.08032 2.05331 1.92199 1.92883 1.96644 1.97884 1.96953 1.91912 2.00146 1.87275 1.92699 1.85155 1.88478 2.11535 2.09797 2.06871 1.90649 1.90668 1.96997 1.90718 1.89701 1.87561 2.12259 2.08157 2.07877 1.93473 1.96377 1.89905 1.88584 1.91422 1.86467 2.11761 2.10297 2.06151 2.13817 2.09957 2.04531 2.12495 2.08013 2.07809 2.13982 2.07792 2.06518 2.10912 2.08819 2.08587 2.04099 2.17064 2.06884 2.13355 2.06587 2.08367 2.05177 2.13543 2.09598 2.08814 2.09604 2.09900 2.03005 2.13713 2.11600 1.94009 1.93826 1.93777 1.85467 1.89669 1.89367 1.94088 1.92678 1.82865 1.91855 1.93150 1.91584 2.32200 -0.90012 1.10817 -1.02623 -3.08774 0.04958 -3.07725 -3.12436 0.01235 -1.20712 2.99079 0.90531 2.81214 0.72686 -1.35862 0.88571 -1.22823 2.99211 -3.12878 1.04046 -1.02238 -0.32719 2.86702 -2.51072 0.68349 1.67911 -1.40987 0.86481 2.94977 -1.29145 3.09041 -1.10780 0.93416 -1.15492 0.93005 2.97201 0.91146 -2.28122 -1.26794 1.82256 2.99812 -0.19457 0.05093 -3.11523 3.14077 -0.02540 3.11108 -0.04937 0.02071 -3.13974 -0.30385 1.85546 -2.40124 2.86227 -1.26160 0.76489 0.00568 -3.12880 3.12332 -0.01115 3.09138 -0.07521 -0.00030 3.11630 -3.09057 0.05362 0.00155 -3.13745 3.07028 0.00433 -0.05301 -3.11896 -3.10701 0.01967 0.02747 -3.12903 -0.00250 3.13488 -3.11927 0.01811 0.00008 -3.13732 3.13908 0.00167 0.04303 -3.08423 3.10291 -0.02435 3.14094 0.00416 0.00347 -3.13331 2.11618 -2.10601 0.00255 -1.02973 1.03127 3.13983 -3.13951 -0.00303 -0.00211 3.13437 -0.00014 -0.00004 0.00006 0.00000 -0.00004 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00003 0.00000 0.00009 -0.00008 0.00000 0.00001 -0.00001 -0.00007 -0.00001 0.00000 0.00002 -0.00002 0.00009 0.00000 0.00004 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00005 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00004 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 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-0.00029 -0.00038 0.00021 0.00012 0.00015 0.00040 -0.00034 -0.00010 -0.00004 0.00001 0.00001 0.00006 0.00038 0.00029 0.00048 0.00039 0.00002 -0.00008 0.00011 0.00001 0.00026 0.00012 0.00001 -0.00013 -0.00041 -0.00032 -0.00048 -0.00040 0.00009 -0.00012 0.00019 -0.00002 0.00006 0.00005 0.00006 -0.00004 -0.00005 -0.00004 -0.00024 -0.00002 -0.00011 0.00012 -0.00039 -0.00014 0.00014 0.00000 -0.00016 -0.00001 0.00014 0.00024 0.00014 -0.00002 -0.00008 0.00011 0.00001 0.00025 -0.00025 0.00000 0.00003 -0.00001 -0.00014 -0.00005 0.00000 0.00008 -0.00009 0.00026 0.00000 0.00011 0.00002 -0.00008 0.00001 0.00008 0.00000 -0.00015 0.00014 0.00001 -0.00006 0.00004 0.00001 0.00002 0.00003 -0.00003 0.00005 0.00002 0.00039 0.00003 0.00012 -0.00023 -0.00037 -0.00050 -0.00007 -0.00006 0.00008 0.00010 0.00006 -0.00009 -0.00009 0.00002 0.00006 -0.00005 0.00000 -0.00003 0.00001 0.00005 0.00002 0.00001 -0.00011 0.00009 0.00007 -0.00007 -0.00010 0.00016 -0.00008 0.00002 -0.00002 0.00003 -0.00003 0.00004 0.00019 -0.00023 0.00003 0.00014 -0.00017 0.00002 -0.00006 0.00004 0.00001 0.00007 -0.00008 -0.00004 0.00016 -0.00012 -0.00008 0.00000 0.00009 0.00004 0.00005 -0.00009 0.00006 -0.00005 0.00000 0.00001 0.00009 -0.00010 0.00003 0.00003 -0.00001 -0.00005 0.00000 0.00000 0.00001 0.00007 0.00014 -0.00017 0.00010 -0.00012 0.00244 0.00240 0.00145 0.00162 0.00165 0.00090 0.00074 -0.00016 0.00005 -0.00032 -0.00030 -0.00031 0.00094 0.00095 0.00094 -0.00019 -0.00039 -0.00030 -0.00136 -0.00157 -0.00148 -0.00024 0.00001 -0.00026 -0.00001 -0.00016 0.00009 0.00059 0.00056 0.00063 0.00052 0.00050 0.00056 0.00050 0.00047 0.00054 -0.00003 -0.00048 0.00004 -0.00041 -0.00003 -0.00048 -0.00023 -0.00028 -0.00048 -0.00053 0.00024 0.00012 0.00048 0.00037 0.00038 0.00044 0.00050 0.00043 0.00049 0.00055 0.00019 -0.00009 0.00014 -0.00014 -0.00025 -0.00033 0.00019 0.00011 0.00011 0.00034 -0.00032 -0.00009 -0.00010 -0.00008 0.00000 0.00003 0.00006 0.00022 0.00034 0.00051 0.00003 -0.00008 0.00011 0.00000 0.00024 0.00010 0.00001 -0.00013 -0.00008 -0.00024 -0.00012 -0.00028 0.00009 -0.00012 0.00020 -0.00001 0.00012 0.00010 0.00011 0.00001 -0.00001 -0.00001 -0.00024 -0.00001 -0.00010 0.00013 2.65865 2.79179 2.67001 1.86931 2.66855 1.86944 2.78547 2.78482 1.93958 2.90454 2.93764 2.88661 2.09614 2.68513 2.67714 2.08683 2.11514 2.88327 2.67322 2.12137 2.09150 2.68509 2.67186 2.66230 2.06882 2.66344 2.07935 2.66792 2.07313 2.67007 2.07264 2.69182 2.68809 2.86132 2.66826 2.07544 2.08941 2.08926 2.08464 2.08269 2.09328 2.08034 2.05370 1.92202 1.92896 1.96621 1.97848 1.96902 1.91905 2.00140 1.87283 1.92709 1.85161 1.88469 2.11526 2.09798 2.06876 1.90643 1.90668 1.96994 1.90719 1.89706 1.87563 2.12260 2.08147 2.07886 1.93480 1.96369 1.89895 1.88600 1.91414 1.86468 2.11760 2.10300 2.06147 2.13821 2.09975 2.04508 2.12498 2.08027 2.07792 2.13984 2.07787 2.06521 2.10914 2.08825 2.08579 2.04094 2.17081 2.06872 2.13347 2.06587 2.08376 2.05181 2.13548 2.09589 2.08820 2.09598 2.09899 2.03006 2.13721 2.11590 1.94012 1.93829 1.93775 1.85462 1.89669 1.89367 1.94088 1.92684 1.82879 1.91838 1.93160 1.91571 2.32443 -0.89772 1.10962 -1.02461 -3.08608 0.05048 -3.07651 -3.12453 0.01240 -1.20743 2.99049 0.90500 2.81307 0.72781 -1.35768 0.88553 -1.22862 2.99181 -3.13014 1.03889 -1.02386 -0.32742 2.86704 -2.51098 0.68348 1.67895 -1.40978 0.86539 2.95034 -1.29082 3.09094 -1.10730 0.93472 -1.15442 0.93052 2.97255 0.91143 -2.28170 -1.26791 1.82215 2.99808 -0.19504 0.05070 -3.11551 3.14029 -0.02592 3.11132 -0.04925 0.02120 -3.13937 -0.30347 1.85589 -2.40073 2.86270 -1.26112 0.76544 0.00587 -3.12889 3.12346 -0.01129 3.09113 -0.07553 -0.00011 3.11640 -3.09046 0.05397 0.00123 -3.13753 3.07018 0.00425 -0.05300 -3.11893 -3.10695 0.01990 0.02781 -3.12853 -0.00247 3.13480 -3.11916 0.01811 0.00032 -3.13722 3.13908 0.00154 0.04294 -3.08447 3.10279 -0.02463 3.14103 0.00404 0.00367 -3.13332 2.11630 -2.10590 0.00266 -1.02972 1.03125 3.13982 -3.13974 -0.00304 -0.00221 3.13449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000020 0.008854 0.001229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.442236e-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 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 17 17 18 18 20 20 20 21 21 21 15 21 16 36 19 40 7 9 27 6 7 10 22 8 11 23 24 9 12 25 26 13 14 15 28 16 29 17 30 18 31 16 19 20 19 32 33 34 35 37 38 39 1.4071 1.4774 1.4128 0.9892 1.4122 0.9893 1.4739 1.4735 1.0263 1.537 1.5546 1.5275 1.1092 1.4208 1.4168 1.1043 1.1193 1.5258 1.4147 1.1226 1.1068 1.4208 1.4139 1.4087 1.0948 1.4094 1.1003 1.4118 1.097 1.4129 1.0968 1.4245 1.4224 1.5141 1.412 1.0983 1.1057 1.1056 1.1031 1.1021 1.1077 1.1009 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A72 15 16 19 7 7 9 6 6 6 7 7 10 5 5 8 4 4 4 5 5 23 6 6 9 4 4 4 8 8 25 5 5 13 6 6 15 8 8 16 10 10 17 10 10 18 1 1 11 2 2 12 13 13 19 14 14 19 3 3 17 17 17 17 33 33 34 1 1 1 37 37 38 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 36 40 9 27 27 7 10 22 10 22 22 8 11 11 5 23 24 23 24 24 9 12 12 8 25 26 25 26 26 13 14 14 15 28 28 16 29 29 17 30 30 18 31 31 11 16 16 12 15 15 19 20 20 19 32 32 17 18 18 33 34 35 34 35 35 37 38 39 38 39 39 117.6459 110.1218 110.5141 112.6688 113.3793 112.8456 109.9577 114.6754 107.3008 110.4086 106.0862 107.9901 121.2006 120.2046 118.5281 109.2336 109.2448 112.8711 109.2732 108.6907 107.4643 121.6154 119.2654 119.1045 110.852 112.5155 108.8075 108.0509 109.6767 106.8377 121.3303 120.4916 118.1157 122.508 120.2963 117.1874 121.7506 119.1827 119.0655 122.6028 119.0562 118.326 120.8439 119.6443 119.5117 116.94 124.3687 118.5356 122.2434 118.3655 119.3858 117.5576 122.3513 120.0906 119.6419 120.094 120.2636 116.3133 122.4483 121.2377 111.1588 111.0544 111.0258 106.2648 108.6726 108.4996 111.204 110.3962 104.7741 109.9248 110.667 109.7693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 21 21 15 15 15 36 36 40 40 9 9 9 27 27 27 7 7 7 27 27 27 7 7 10 10 22 22 6 6 6 10 10 10 22 22 22 6 6 7 7 22 22 5 5 11 11 5 5 8 8 6 6 6 12 12 12 6 6 9 9 5 5 14 14 5 5 13 13 6 6 28 28 8 8 29 29 10 10 30 30 10 10 31 31 1 1 11 11 13 13 20 20 13 13 13 19 19 19 14 14 32 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 18 18 18 15 15 21 21 21 16 16 19 19 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 19 19 19 11 16 37 38 39 12 15 17 18 5 23 24 5 23 24 8 25 26 8 25 26 8 11 8 11 8 11 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 9 12 9 12 15 28 15 28 4 25 26 4 25 26 16 29 16 29 17 30 17 30 18 31 18 31 1 16 1 16 2 15 2 15 19 20 19 20 19 32 19 32 2 12 2 12 3 18 3 18 33 34 35 33 34 35 3 17 3 133.0406 -51.5729 63.4935 -58.7984 -176.9142 2.8404 -176.3136 -179.0129 0.7076 -69.1628 171.3597 51.8704 161.1235 41.646 -77.8433 50.7476 -70.3725 171.4355 -179.2658 59.6141 -58.5779 -18.7464 164.2683 -143.8536 39.1611 96.206 -80.7793 49.5497 169.0096 -73.9947 177.0676 -63.4725 53.5232 -66.172 53.288 170.2837 52.2227 -130.7045 -72.6477 104.4251 171.7794 -11.1478 2.9182 -178.4896 179.9528 -1.455 178.2518 -2.8286 1.1867 -179.8937 -17.4094 106.3098 -137.5807 163.9963 -72.2846 43.8249 0.3254 -179.2668 178.9533 -0.6389 177.1231 -4.3091 -0.0171 178.5507 -177.0766 3.0724 0.0886 -179.7624 175.9141 0.2482 -3.0372 -178.7031 -178.0186 1.127 1.574 -179.2803 -0.1432 179.6152 -178.7209 1.0375 0.0045 -179.7554 179.8558 0.0959 2.4653 -176.7136 177.7836 -1.3953 179.9627 0.2386 0.1986 -179.5256 121.2484 -120.6653 0.1463 -58.9991 59.0872 179.8988 -179.8806 -0.1736 -0.1211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:20,21,14,18,13,12,11,9,7,17,10,8,6,5,19,16,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:40OOONCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s4s8;s5;s6;s8;s10;s10;s1s11;s2s12s15;s13;s14;s3s17s18;s17;s1;s5;s7;s7;s9;s9;s4;s11;s12;s13;s14;s18;s20;s20;s20;s2;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.905965 0.000000 7.358021 9.571577 0.000000 6.431168 6.184909 7.775993 0.000000 4.838418 5.700378 5.669873 2.462782 0.000000 3.627936 4.188060 6.440502 2.869173 1.512973 0.000000 6.092517 6.438492 6.316410 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2.836200 5.182682 7.450823 2.423777 2.442016 6.366573 7.418963 1.422403 1.412011 0.000000 6.519644 8.095659 2.807908 6.910535 5.132656 5.494553 5.589634 6.438247 7.046682 3.880324 5.416333 7.153227 2.563937 4.362469 6.261965 7.083881 1.514142 3.850633 2.544695 0.000000 1.477423 2.936991 8.992673 7.428754 6.117500 4.841994 7.370582 5.176545 6.670127 6.473539 3.604300 4.443156 6.622037 7.157037 2.468186 3.094191 7.410554 7.894359 8.004321 7.973858 0.000000 5.277079 6.207539 6.221608 2.717500 1.109226 2.146364 2.145384 3.106748 3.479256 2.147121 2.976585 4.337827 3.453495 2.601995 4.260086 4.817962 4.630459 4.012474 4.826021 5.996157 6.267956 0.000000 7.104389 7.584549 6.328244 2.113038 2.183912 3.478833 1.104301 3.906467 3.395115 2.795355 4.708114 5.319618 3.629752 3.365771 5.945727 6.197190 4.696593 4.480068 5.029668 5.875747 8.255391 2.418926 0.000000 6.349492 6.583882 6.181835 2.169700 2.187385 2.882693 1.119268 3.094383 2.704722 2.711329 4.104294 4.381612 2.882284 3.858214 5.162330 5.267130 4.086121 4.823760 4.905796 4.944778 7.609105 3.068987 1.792797 0.000000 6.202236 5.248434 8.525052 2.167592 3.624914 3.191329 2.843572 2.156319 1.122610 4.752776 4.401420 2.902868 4.897309 6.028362 4.834633 4.207075 6.223646 7.154462 7.228065 6.849195 7.173483 4.301741 3.777561 2.643314 0.000000 6.250030 5.077904 9.486239 2.108982 3.920585 3.376136 3.393793 2.165669 1.106775 5.358945 4.536651 2.728627 5.890658 6.454904 4.852425 4.099823 7.293155 7.757049 8.108781 8.138732 6.935732 4.166798 4.210377 3.756213 1.790252 0.000000 7.478418 7.053012 8.494489 1.026303 3.374386 3.847635 2.103878 3.384837 2.097354 4.606121 5.257564 4.586983 5.289520 5.457863 6.116367 5.829156 6.562201 6.692992 7.159349 7.549576 8.419614 3.549611 2.355282 2.628037 2.505272 2.434455 0.000000 2.562476 4.576695 5.670898 4.885018 2.769542 2.184231 4.241428 3.438257 4.751606 2.723891 1.094776 3.883663 3.103960 3.396396 2.142946 3.414138 4.000373 4.223102 4.469767 5.003912 3.795254 3.064113 4.928070 4.512363 5.296637 5.490479 5.895856 0.000000 4.665087 2.707914 9.729171 4.125770 4.749675 3.440971 4.865532 2.174871 2.719000 5.922976 3.889537 1.100331 6.102837 7.164767 3.440650 2.168829 7.425348 8.328229 8.432837 8.004463 5.163987 5.199787 5.917829 4.942227 2.898608 2.560320 4.768503 4.983949 0.000000 4.925112 5.937022 4.565158 4.334202 2.770831 2.896567 3.206872 3.701769 4.312758 2.176321 3.213551 4.538306 1.097050 3.424934 4.170618 4.744891 2.160245 3.905056 3.415854 2.760539 6.376722 3.819997 3.857942 2.615425 4.208941 5.393473 5.082457 3.256206 5.379314 0.000000 6.294458 7.965657 4.643987 4.745898 2.756144 3.997904 3.684386 5.240113 5.666402 2.176288 4.305655 6.410248 3.429885 1.096790 5.679154 6.613319 3.945237 2.173923 3.433722 5.459183 7.358167 2.341100 3.402382 4.309865 6.311741 6.453722 5.393558 3.761996 7.367782 4.336708 0.000000 7.427783 9.544308 2.734056 6.865306 4.734313 5.853441 5.550496 7.190002 7.706932 3.451332 5.854354 8.272441 3.906437 2.181416 7.146322 8.272685 3.463120 1.098256 2.182437 4.726374 8.589861 4.693652 5.204526 5.782047 8.132367 8.628042 7.463151 5.031060 9.284726 5.003264 2.503869 0.000000 7.614155 9.110490 2.774256 7.424700 5.806932 6.341029 6.057587 7.239286 7.678563 4.530107 6.402966 8.038160 3.299061 4.869968 7.304836 8.075369 2.173405 4.199389 2.858067 1.105664 9.072116 6.650616 6.192870 5.350821 7.413463 8.783478 7.952429 6.003099 8.844328 3.543425 5.946032 4.956343 0.000000 6.462513 8.292950 2.776914 7.767635 5.819256 6.052456 6.470965 7.064085 7.835279 4.523091 5.723471 7.651060 3.294580 4.862248 6.445510 7.384639 2.172030 4.193804 2.856987 1.105578 7.860601 6.616041 6.788957 5.901875 7.688481 8.904933 8.472512 5.182528 8.543717 3.528445 5.936334 4.949210 1.769047 0.000000 6.230975 7.482849 3.899066 6.627470 5.093841 5.226404 5.432413 5.976499 6.568015 4.089750 5.199403 6.575928 2.670405 4.877929 5.894112 6.544607 2.169811 4.638697 3.462646 1.103129 7.691960 6.073981 5.880518 4.655569 6.240118 7.642788 7.260400 4.991684 7.343420 2.404828 5.956847 5.606032 1.794541 1.792525 0.000000 3.867823 0.989197 10.463189 6.255595 6.228474 4.708088 6.749104 3.927212 4.931773 7.124276 4.416226 2.519387 7.127685 8.298499 3.265299 1.983981 8.269855 9.308880 9.289389 8.662038 3.884100 6.657455 7.825585 6.771786 5.076144 4.850467 7.008256 5.364267 2.329295 6.397811 8.570300 10.244073 9.632593 8.936684 7.973145 0.000000 2.139004 2.264344 9.797232 7.635426 6.625041 5.217760 7.730765 5.263989 6.695807 7.118550 4.139620 4.272701 7.198658 7.937663 2.803898 2.909801 8.060922 8.732721 8.783140 8.531025 1.102124 6.843313 8.687832 7.911448 7.116680 6.850216 8.584511 4.553150 4.791415 6.804113 8.161042 9.489978 9.622863 8.466076 8.121361 3.116699 0.000000 2.133179 3.398440 9.236622 7.259956 6.005878 4.822020 7.292193 5.180531 6.617015 6.485355 3.677799 4.560183 6.865737 7.047474 2.760953 3.376123 7.723499 7.882805 8.185766 8.465224 1.107691 5.961557 8.110100 7.689293 7.272255 6.791068 8.236897 3.844194 5.284540 6.731340 7.082570 8.499968 9.544951 8.408632 8.264709 4.269114 1.809345 0.000000 2.055280 3.872459 9.060713 8.367640 6.860760 5.681697 8.186248 6.149109 7.662455 7.017646 4.346547 5.470164 7.075644 7.588991 3.339113 4.101046 7.687422 8.164548 8.205665 8.158122 1.100858 7.015642 9.033171 8.385584 8.132664 7.986925 9.373949 4.310118 6.207443 6.896790 7.832006 8.796697 9.261953 7.895304 7.941199 4.811429 1.811901 1.806588 0.000000 8.198890 10.421497 0.989270 8.357505 6.218779 7.130865 6.922348 8.427688 9.010363 4.711287 6.977142 9.386148 4.407889 3.932591 8.113243 9.263718 3.248974 2.530448 1.988013 3.794394 9.465384 6.512851 6.700171 6.789367 9.192633 10.040376 8.951183 6.131032 10.389716 5.365482 4.651609 2.364870 3.721552 3.715702 4.881091 11.141159 10.331254 9.623710 9.502110 0.000000 0.4256941 0.1890478 0.1497682 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11853 LenP2D= 37796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.78D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -938.022102509000 -938.118754763642 -0.096652254642 -938.320840733250 -0.202085969608 -938.342586302046 -0.021745568797 -938.373221391173 -0.030635089126 -938.375096368321 -0.001874977148 -938.375152252013 -0.000055883692 -938.375175186947 -0.000022934934 -938.375176668533 -0.000001481586 -938.375210832549 -0.000034164015 -938.375211351795 -0.000000519246 -938.375211254975 0.000000096819 -938.375211399726 -0.000000144751 -938.375211405363 -0.000000005638 -938.375211405584 -0.000000000221 -938.375211405622 -0.000000000038 -938.375211405645 -0.000000000023 -938.375211406 17 9.346397545797e+02 -5.482167980499e+03 1.962967654404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.11282536e-01 5.22656850e-01 -3.69221039e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 7 6 6 6 6 6 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 1 1 0.003124731 -0.006020508 0.001804080 -0.025596948 -0.005437663 -0.010475486 0.021611120 -0.011618771 -0.004098941 0.002944178 -0.006834278 -0.009231749 0.002978285 0.007762079 0.009082679 0.002582881 0.004308368 0.000037033 -0.004592931 0.006500823 0.011453077 -0.002789053 0.007241639 -0.001120443 -0.003928210 0.013873441 0.009098631 -0.010388313 0.002894898 0.005243044 -0.002037332 0.003002745 0.000161019 0.007472407 -0.001732342 0.003202809 -0.002801744 0.003343581 0.000443488 0.001268012 0.001470160 0.005785840 0.011890803 0.009360689 0.004019279 0.006524863 0.000821520 0.002735667 0.000862846 0.000649064 0.002538057 -0.001339483 0.001426217 0.001032901 -0.006545567 0.002250243 -0.003847628 0.006344894 -0.006177306 -0.008169547 0.005379618 -0.014480779 0.003295749 0.005498092 0.001452346 -0.009877534 -0.002828805 -0.002657546 -0.001145629 -0.000174969 -0.002415397 -0.003828329 0.000620104 0.000740865 -0.002513640 0.002767579 -0.002586860 -0.004886596 -0.001059280 0.005288734 0.002764610 -0.000423593 -0.001202223 -0.000468482 -0.006642822 0.003722624 -0.003145829 -0.001723313 -0.000773394 -0.002801024 -0.002689730 0.002022448 0.003447327 0.006103451 -0.001110333 0.006113575 0.003365921 0.000279254 -0.001544516 0.001736380 -0.002669053 -0.000412611 -0.004872472 0.001913210 -0.001512855 0.000193593 0.000068038 -0.000085618 -0.003791319 -0.003975176 -0.002911482 -0.005301715 -0.003474649 0.000317391 -0.004456603 -0.007042759 -0.001035376 0.000714442 -0.000183950 0.000537058 0.025596948 0.005779592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -938.388880668168 -938.388985147440 -0.000104479273 -938.388984046732 0.000001100708 -938.388992446334 -0.000008399602 -938.388992152026 0.000000294308 -938.388992882639 -0.000000730613 -938.388992984466 -0.000000101827 -938.388993000660 -0.000000016194 -938.388993001175 -0.000000000515 -938.388993001228 -0.000000000053 -938.388993001214 0.000000000014 -938.388993001 11 9.337783743541e+02 -5.436026541420e+03 1.940388739068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793489 -18.787369 -18.768205 -13.979942 -9.962677 -9.957713 -9.949941 -9.926027 -9.924896 -9.916551 -9.907861 -9.906709 -9.903404 -9.903332 -9.902777 -9.902687 -9.900792 -9.899004 -9.893532 -9.890497 -9.879391 -0.971143 -0.963367 -0.938872 -0.830829 -0.775411 -0.767438 -0.717239 -0.691172 -0.687574 -0.663897 -0.647360 -0.619294 -0.610376 -0.590329 -0.566422 -0.556094 -0.544867 -0.512869 -0.499012 -0.483135 -0.478419 -0.463927 -0.437409 -0.422582 -0.418955 -0.412307 -0.396645 -0.392537 -0.388472 -0.381774 -0.378334 -0.371563 -0.368572 -0.366975 -0.356812 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57.385101 57.387004 80.072520 105.845471 105.845566 105.841669 9.337783743541D+02 PT13028S 2018-03-21T18:46:01.000+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 34 35 36 37 38 39 40 O O O N C C C C C 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 H H -0.254507 -0.463186 -0.428058 -0.292621 -0.341081 0.292199 -0.511579 0.275198 -0.548940 0.557223 -0.520673 -0.554552 -0.561029 -0.484595 0.184742 0.177249 0.350500 -0.417513 0.135984 -0.808979 -0.504054 0.249024 0.232042 0.211318 0.198012 0.230736 0.259974 0.287451 0.223720 0.268466 0.242828 0.221830 0.236462 0.239854 0.220151 0.359537 0.232782 0.230168 0.219515 0.354399 0.00000 -9.95771 -9.94994 -9.92603 -9.92490 -9.91655 -9.90786 -9.90671 -9.90340 -9.90333 -9.90278 -9.90269 -9.90079 -9.89900 -9.89353 -9.89050 -9.87939 -0.97114 -0.96337 -0.93887 -0.83083 -0.77541 -0.76744 -0.71724 -0.69117 -0.68757 -0.66390 -0.64736 -0.61929 -0.61038 -0.59033 -0.56642 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82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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-0.000005375 -0.000002059 -0.000003422 0.000008503 -0.000008895 -0.000023587 -0.000003572 0.000011610 -0.000004316 -0.000012007 0.000001605 0.000020310 -0.000014684 -0.000012210 0.000022399 0.000003216 -0.000003986 -0.000005989 266.18679999999983 AuxInfo=1/0/N:20,21,14,18,13,12,11,9,7,17,10,8,6,5,19,16,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:40OOONCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s4s8;s5;s6;s8;s10;s10;s1s11;s2s12s15;s13;s14;s3s17s18;s17;s1;s5;s7;s7;s9;s9;s4;s11;s12;s13;s14;s18;s20;s20;s20;s2;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000280235 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:20,21,14,18,13,12,11,9,7,17,10,8,6,5,19,16,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:40OOONCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s4s8;s5;s6;s8;s10;s10;s1s11;s2s12s15;s13;s14;s3s17s18;s17;s1;s5;s7;s7;s9;s9;s4;s11;s12;s13;s14;s18;s20;s20;s20;s2;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29479.inp" -scrdir="/scratch/" chk=000280235-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 000280235 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 16 16 16 14 12 12 12 12 12 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 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000267 0.000065 0.096800 0.027345 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.219821e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1623.4704277650 248 580 248 76 76 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 40 40 40 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 0 266.18679999999983 AuxInfo=1/0/N:20,21,14,18,13,12,11,9,7,17,10,8,6,5,19,16,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:40OOONCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s4s8;s5;s6;s8;s10;s10;s1s11;s2s12s15;s13;s14;s3s17s18;s17;s1;s5;s7;s7;s9;s9;s4;s11;s12;s13;s14;s18;s20;s20;s20;s2;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.891709 0.000000 7.661508 9.771415 0.000000 6.468024 6.204766 7.882057 0.000000 4.956183 5.799777 5.773800 2.469575 0.000000 3.724751 4.263288 6.587862 2.827191 1.537029 0.000000 6.215338 6.525841 6.437903 1.473932 1.554574 2.531859 0.000000 4.256216 3.768604 7.832080 2.469786 2.577522 1.420779 2.847703 0.000000 5.781591 5.005318 8.427719 1.473534 3.017619 2.572809 2.453139 1.525769 0.000000 5.168241 6.573437 4.247495 3.818986 1.527470 2.579903 2.530997 3.820990 4.371200 0.000000 2.400088 3.717200 6.445703 4.233688 2.561438 1.416815 3.848325 2.439002 3.855730 3.021243 0.000000 3.765039 2.471256 8.749448 3.767628 3.867210 2.446445 4.252448 1.414683 2.535564 4.965992 2.789207 0.000000 5.188266 6.583829 3.692787 4.542911 2.570788 3.130976 3.229236 4.214043 4.817975 1.420845 3.372091 5.181484 0.000000 5.948513 7.680582 3.752794 4.764452 2.554235 3.739939 3.501314 5.038613 5.543187 1.413931 3.984845 6.182557 2.431353 0.000000 1.407102 2.436750 7.540011 5.118283 3.875051 2.477295 4.994663 2.853167 4.378375 4.395290 1.408691 2.446612 4.539778 5.367733 0.000000 2.504460 1.412832 8.635806 4.923536 4.387713 2.851186 5.152004 2.466990 3.848302 5.212948 2.435352 1.409372 5.329063 6.337221 1.424530 0.000000 5.971801 7.668087 2.408002 5.881305 3.882281 4.489185 4.497346 5.604915 6.212330 2.484720 4.503339 6.495970 1.411845 2.848468 5.585675 6.500238 0.000000 6.646260 8.637586 2.475468 6.048276 3.857584 4.929882 4.688143 6.250522 6.791728 2.458447 4.976173 7.325494 2.808190 1.412897 6.280180 7.356074 2.469843 0.000000 6.650601 8.625409 1.412221 6.508664 4.362709 5.221757 5.082372 6.476586 7.064345 2.836200 5.182682 7.450823 2.423778 2.442017 6.366573 7.418964 1.422403 1.412012 0.000000 6.519644 8.095659 2.807907 6.910535 5.132656 5.494552 5.589633 6.438247 7.046681 3.880324 5.416333 7.153226 2.563937 4.362469 6.261964 7.083880 1.514142 3.850633 2.544695 0.000000 1.477423 2.936991 8.992673 7.428754 6.117501 4.841994 7.370582 5.176545 6.670127 6.473540 3.604299 4.443156 6.622037 7.157037 2.468187 3.094191 7.410555 7.894359 8.004321 7.973858 0.000000 5.277079 6.207540 6.221608 2.717501 1.109226 2.146364 2.145385 3.106748 3.479257 2.147121 2.976585 4.337827 3.453495 2.601994 4.260086 4.817963 4.630458 4.012473 4.826021 5.996157 6.267956 0.000000 7.104389 7.584549 6.328244 2.113039 2.183911 3.478833 1.104301 3.906467 3.395115 2.795354 4.708114 5.319618 3.629752 3.365771 5.945727 6.197191 4.696592 4.480068 5.029668 5.875746 8.255391 2.418926 0.000000 6.349492 6.583882 6.181835 2.169700 2.187384 2.882692 1.119268 3.094383 2.704722 2.711329 4.104294 4.381612 2.882284 3.858214 5.162329 5.267130 4.086120 4.823760 4.905796 4.944777 7.609105 3.068987 1.792797 0.000000 6.202236 5.248434 8.525052 2.167593 3.624914 3.191329 2.843572 2.156319 1.122610 4.752776 4.401421 2.902868 4.897308 6.028361 4.834633 4.207075 6.223646 7.154462 7.228065 6.849195 7.173483 4.301741 3.777561 2.643315 0.000000 6.250030 5.077904 9.486238 2.108982 3.920585 3.376136 3.393793 2.165669 1.106775 5.358945 4.536651 2.728627 5.890657 6.454904 4.852425 4.099823 7.293154 7.757049 8.108782 8.138732 6.935732 4.166798 4.210377 3.756213 1.790252 0.000000 7.478419 7.053012 8.494489 1.026303 3.374386 3.847635 2.103878 3.384837 2.097355 4.606121 5.257565 4.586983 5.289520 5.457863 6.116367 5.829156 6.562201 6.692992 7.159349 7.549575 8.419614 3.549611 2.355282 2.628037 2.505273 2.434455 0.000000 2.562476 4.576695 5.670898 4.885019 2.769542 2.184231 4.241429 3.438258 4.751606 2.723891 1.094776 3.883663 3.103960 3.396396 2.142946 3.414138 4.000373 4.223102 4.469767 5.003912 3.795254 3.064114 4.928070 4.512363 5.296637 5.490479 5.895857 0.000000 4.665088 2.707914 9.729170 4.125770 4.749675 3.440971 4.865531 2.174870 2.718999 5.922977 3.889537 1.100332 6.102836 7.164766 3.440651 2.168830 7.425349 8.328229 8.432837 8.004462 5.163988 5.199787 5.917829 4.942227 2.898608 2.560319 4.768503 4.983950 0.000000 4.925112 5.937022 4.565158 4.334202 2.770831 2.896566 3.206872 3.701769 4.312758 2.176321 3.213551 4.538305 1.097050 3.424934 4.170617 4.744891 2.160246 3.905056 3.415854 2.760539 6.376722 3.819997 3.857942 2.615425 4.208941 5.393473 5.082457 3.256206 5.379314 0.000000 6.294458 7.965657 4.643986 4.745898 2.756144 3.997904 3.684386 5.240114 5.666402 2.176288 4.305655 6.410248 3.429885 1.096789 5.679154 6.613319 3.945236 2.173922 3.433722 5.459183 7.358167 2.341100 3.402383 4.309865 6.311741 6.453722 5.393559 3.761996 7.367782 4.336708 0.000000 7.427783 9.544308 2.734056 6.865306 4.734313 5.853440 5.550496 7.190002 7.706932 3.451332 5.854354 8.272440 3.906438 2.181416 7.146321 8.272684 3.463119 1.098256 2.182437 4.726373 8.589861 4.693651 5.204526 5.782046 8.132367 8.628042 7.463151 5.031059 9.284725 5.003264 2.503868 0.000000 7.614155 9.110490 2.774255 7.424699 5.806931 6.341028 6.057587 7.239286 7.678562 4.530107 6.402966 8.038159 3.299060 4.869967 7.304836 8.075369 2.173404 4.199388 2.858066 1.105664 9.072116 6.650615 6.192869 5.350821 7.413463 8.783478 7.952429 6.003098 8.844328 3.543425 5.946031 4.956342 0.000000 6.462513 8.292950 2.776914 7.767635 5.819256 6.052456 6.470965 7.064085 7.835279 4.523091 5.723471 7.651060 3.294580 4.862248 6.445510 7.384638 2.172030 4.193804 2.856987 1.105579 7.860601 6.616041 6.788956 5.901875 7.688481 8.904933 8.472512 5.182527 8.543717 3.528445 5.936334 4.949210 1.769047 0.000000 6.230976 7.482849 3.899066 6.627470 5.093841 5.226404 5.432413 5.976500 6.568015 4.089750 5.199403 6.575927 2.670405 4.877929 5.894112 6.544607 2.169812 4.638697 3.462646 1.103129 7.691960 6.073982 5.880518 4.655569 6.240118 7.642788 7.260400 4.991684 7.343420 2.404828 5.956846 5.606032 1.794541 1.792526 0.000000 3.867824 0.989197 10.463189 6.255595 6.228475 4.708089 6.749104 3.927212 4.931773 7.124277 4.416226 2.519387 7.127685 8.298499 3.265299 1.983981 8.269856 9.308880 9.289390 8.662038 3.884100 6.657455 7.825585 6.771786 5.076144 4.850467 7.008257 5.364267 2.329295 6.397811 8.570300 10.244073 9.632594 8.936684 7.973146 0.000000 2.139003 2.264343 9.797232 7.635426 6.625041 5.217760 7.730765 5.263989 6.695807 7.118551 4.139620 4.272701 7.198657 7.937663 2.803898 2.909801 8.060922 8.732721 8.783140 8.531024 1.102124 6.843314 8.687832 7.911448 7.116680 6.850215 8.584511 4.553149 4.791415 6.804113 8.161041 9.489977 9.622862 8.466075 8.121360 3.116699 0.000000 2.133179 3.398440 9.236623 7.259956 6.005879 4.822021 7.292194 5.180532 6.617016 6.485356 3.677799 4.560183 6.865737 7.047474 2.760954 3.376124 7.723500 7.882806 8.185767 8.465224 1.107691 5.961558 8.110100 7.689293 7.272255 6.791068 8.236898 3.844194 5.284541 6.731341 7.082570 8.499969 9.544951 8.408632 8.264710 4.269114 1.809345 0.000000 2.055280 3.872459 9.060713 8.367640 6.860761 5.681698 8.186249 6.149109 7.662455 7.017647 4.346547 5.470164 7.075645 7.588991 3.339114 4.101047 7.687423 8.164549 8.205666 8.158122 1.100858 7.015643 9.033172 8.385584 8.132664 7.986925 9.373949 4.310119 6.207443 6.896790 7.832006 8.796697 9.261953 7.895304 7.941200 4.811430 1.811901 1.806588 0.000000 8.198890 10.421498 0.989270 8.357505 6.218779 7.130865 6.922348 8.427688 9.010363 4.711287 6.977143 9.386147 4.407890 3.932592 8.113243 9.263717 3.248973 2.530448 1.988013 3.794394 9.465384 6.512851 6.700170 6.789366 9.192633 10.040376 8.951182 6.131032 10.389715 5.365482 4.651608 2.364870 3.721552 3.715702 4.881092 11.141159 10.331254 9.623711 9.502110 0.000000 C17H19NO3 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 0 266.18679999999983 AuxInfo=1/0/N:20,21,14,18,13,12,11,9,7,17,10,8,6,5,19,16,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:40OOONCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s4s8;s5;s6;s8;s10;s10;s1s11;s2s12s15;s13;s14;s3s17s18;s17;s1;s5;s7;s7;s9;s9;s4;s11;s12;s13;s14;s18;s20;s20;s20;s2;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4256941 0.1890478 0.1497682 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= 13530 NPrTT= 69133 LenC2= 11853 LenP2D= 37796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.78D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -938.056274234477 -938.144710674115 -0.088436439638 -938.340423681767 -0.195713007652 -938.367435071695 -0.027011389928 -938.386649730141 -0.019214658446 -938.388839178229 -0.002189448089 -938.388892919393 -0.000053741164 -938.388908964695 -0.000016045301 -938.389002150730 -0.000093186035 -938.389001624898 0.000000525832 -938.389002784676 -0.000001159778 -938.389002895116 -0.000000110441 -938.389002920089 -0.000000024972 -938.389002920717 -0.000000000628 -938.389002920875 -0.000000000158 -938.389002920880 -0.000000000005 -938.389002920897 -0.000000000017 -938.389002921 17 9.337783534504e+02 -5.436026887694e+03 1.940389103558e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409907. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 4.07D+02 7.33D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.32D+02 1.92D+00. 120 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 4.48D-01 7.14D-02. 120 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.33D-04 1.26D-03. 80 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.52D-08 1.10D-05. 8 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.08D-12 1.96D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.35D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 571 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.076 12.001 205.197 19.840 0.260 158.032 416.334 37.241 371.133 53.360 -8.806 304.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3784S 2018-03-21T19:01:58.000+01:00 -18.79347 -18.78737 -18.76820 -13.97995 -9.96267 -9.95771 -9.94993 -9.92603 -9.92490 -9.91655 -9.90785 -9.90671 -9.90340 -9.90334 -9.90277 -9.90269 -9.90079 -9.89900 -9.89353 -9.89049 -9.87939 -0.97113 -0.96337 -0.93887 -0.83083 -0.77541 -0.76743 -0.71724 -0.69117 -0.68757 -0.66389 -0.64736 -0.61929 -0.61038 -0.59033 -0.56642 -0.55609 -0.54487 -0.51287 -0.49901 -0.48313 -0.47842 -0.46393 -0.43741 -0.42258 -0.41896 -0.41230 -0.39664 -0.39254 -0.38847 -0.38177 -0.37833 -0.37156 -0.36857 -0.36697 -0.35681 -0.34938 -0.34407 -0.33510 -0.32951 -0.32644 -0.32056 -0.31658 -0.31054 -0.29579 -0.28911 -0.28492 -0.28255 -0.27156 -0.26076 -0.23171 -0.21496 -0.20078 -0.18655 -0.17536 -0.16611 -0.03412 -0.02528 -0.02066 -0.01463 0.02566 0.03588 0.06020 0.06437 0.08667 0.09557 0.10242 0.10367 0.11080 0.11634 0.12190 0.12678 0.13234 0.13895 0.14169 0.15216 0.15636 0.16024 0.16998 0.17299 0.17984 0.18272 0.18825 0.19211 0.19396 0.19547 0.19900 0.20333 0.21041 0.21091 0.21887 0.23736 0.24069 0.25170 0.25481 0.25971 0.26229 0.26616 0.26784 0.27477 0.28902 0.29462 0.30343 0.30682 0.31184 0.31464 0.32241 0.33251 0.33539 0.34601 0.35402 0.36280 0.36528 0.37052 0.37485 0.37783 0.38398 0.38487 0.39102 0.39949 0.40429 0.40557 0.41637 0.42364 0.42885 0.43123 0.44177 0.44688 0.45717 0.45927 0.46604 0.48429 0.48936 0.49545 0.50702 0.51294 0.52179 0.53510 0.55068 0.55798 0.56768 0.57566 0.57995 0.60175 0.61099 0.62570 0.63624 0.64765 0.66057 0.67113 0.68578 0.70497 0.70943 0.71705 0.72351 0.73944 0.76278 0.76508 0.79066 0.79192 0.80884 0.84227 0.85785 0.86412 0.87288 0.87737 0.88354 0.89131 0.91599 0.91830 0.93901 0.96268 0.97392 0.97753 0.98562 1.00298 1.01744 1.02310 1.03492 1.05253 1.06548 1.07927 1.08728 1.10406 1.11338 1.11708 1.12032 1.12576 1.14799 1.15665 1.18055 1.18739 1.20265 1.21146 1.22389 1.26276 1.31946 1.33744 1.35815 1.39907 1.44247 1.45376 1.49247 1.55635 1.73183 1.74042 1.76343 22.28665 22.37760 22.53381 22.54035 22.56101 22.58701 22.60985 22.61409 22.63676 22.64774 22.67800 22.70117 22.73000 22.73860 22.75290 22.80662 22.82154 31.50856 41.52279 41.52540 41.57193 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 40 O O O N C C C C C 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 H H -0.286825 -0.451792 -0.435142 -0.309981 -0.328609 0.299123 -0.495133 0.294443 -0.545584 0.560482 -0.531721 -0.549923 -0.556238 -0.478617 0.203445 0.172478 0.346369 -0.388434 0.124005 -0.792531 -0.523586 0.249016 0.231597 0.204380 0.196348 0.230239 0.269331 0.276824 0.214169 0.253186 0.235828 0.213707 0.235777 0.240219 0.216093 0.356810 0.261224 0.208699 0.227486 0.352838 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C C C C C C C C C C -0.286825 -0.094982 -0.082303 -0.040650 -0.079593 0.299123 -0.059156 0.294443 -0.118997 0.560482 -0.254897 -0.335754 -0.303052 -0.242788 0.203445 0.172478 0.346369 -0.174728 0.124005 -0.100441 0.173824 0.00000 3.90992496e-01 9.98098451e-01 -1.41857120e-01 2.49075790e+02 1.20013028e+01 2.05196903e+02 1.98404864e+01 2.59673524e-01 1.58032406e+02 -6.4838 -3.3207 -0.0006 -0.0006 -0.0004 7.4157 22.5381 37.0951 39.2224 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2289 37.0932 39.1988 53.3073 94.3501 101.9814 116.3515 135.5608 152.2270 183.5421 200.3091 221.8727 245.2021 251.7186 278.5702 288.8405 299.0578 300.2413 320.9557 366.3096 371.5714 375.9882 403.9651 428.7336 440.1372 443.9307 461.1654 465.8723 529.6441 546.7370 579.4276 590.7022 601.3405 634.9462 674.8363 702.4727 721.0077 730.7853 737.0924 750.5148 792.0490 802.4601 815.7027 826.7573 899.6607 903.8440 926.7534 932.1859 951.3703 956.3682 985.0777 1001.2599 1009.5418 1047.8028 1048.9442 1089.0797 1092.1382 1112.0798 1135.2858 1149.8958 1153.8292 1161.8577 1173.9808 1186.9805 1194.3718 1211.3645 1224.0777 1243.0689 1253.4104 1256.2255 1271.6451 1281.4286 1293.4844 1312.9110 1320.8549 1367.2634 1389.2191 1391.6818 1400.3410 1402.9337 1417.0484 1435.1186 1444.6775 1455.3787 1458.7626 1463.6183 1473.1693 1474.9884 1480.6556 1501.2666 1509.4574 1591.0642 1607.0851 1618.9110 1620.3062 2817.5226 2862.4134 2971.9434 2974.8078 2983.1692 3007.1666 3048.8463 3061.1550 3079.8605 3086.0512 3092.2362 3105.5170 3121.6698 3123.6423 3133.6935 3152.1171 3472.4308 3578.7817 3580.6307 3.7382 4.4085 5.4038 2.1950 3.1480 3.1127 1.0441 1.9598 3.4577 2.8892 3.4429 3.3768 5.1848 4.8816 3.0677 4.2666 4.0174 2.6661 1.1987 1.6516 2.3149 3.7059 4.2112 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