Gaussian 09 GINC-KIMIK2027 CBGUSER 000291226 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.20139999999986 0 1 AuxInfo=1/0/N:18,19,20,21,16,17,12,13,10,11,14,15,5,6,7,8,9,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:40ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s4s7s8;s7;s8;s5;s6;s2s10;s3s11;s12s14;s13s15;s2;s2;s3;s3;s10;s11;s12;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15111.inp" -scrdir="/scratch/" chk=000291226.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 000291226 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 14 14 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 14.0030740 14.0030740 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 2 2 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 2 3 3 3 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 4 40 14 18 19 15 20 21 9 6 7 12 8 13 9 10 9 11 14 22 15 23 16 24 17 25 16 17 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.3882 1.0159 1.428 1.4897 1.49 1.4289 1.4898 1.4902 1.2982 1.4677 1.4332 1.3839 1.433 1.3834 1.4978 1.3768 1.4926 1.3764 1.4271 1.0891 1.4274 1.0903 1.4042 1.0882 1.4049 1.088 1.4089 1.4084 1.0877 1.0878 1.1011 1.1023 1.1045 1.105 1.101 1.1021 1.1044 1.1022 1.101 1.1021 1.101 1.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 14 14 18 15 15 20 1 6 6 7 5 5 8 5 5 9 6 6 9 4 4 7 7 7 14 8 8 15 5 5 16 6 6 17 2 2 10 3 3 11 12 12 14 13 13 15 2 2 2 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 3 3 3 37 37 38 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 40 18 19 19 20 21 21 9 7 12 12 8 13 13 9 10 10 9 11 11 7 8 8 14 22 22 15 23 23 16 24 24 17 25 25 10 16 16 11 17 17 14 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 102.4278 116.2977 116.2399 111.2845 116.2186 116.1166 111.2303 114.5263 108.6835 131.8338 119.4827 108.4657 131.9599 119.5744 108.5197 121.834 129.6461 108.8137 121.8085 129.3777 121.5761 132.9064 105.5174 118.5992 120.2431 121.1518 118.593 120.1574 121.2439 119.314 120.8396 119.8462 119.2177 120.9446 119.8375 119.4948 120.8465 119.3528 119.4603 120.8799 119.351 121.4154 118.2028 120.3767 121.4537 118.1547 120.3867 113.865 109.4163 109.4292 108.5231 108.6053 106.7561 109.5486 113.8278 109.3958 108.469 106.7565 108.5984 109.3995 109.4152 113.8939 106.7574 108.6112 108.5163 109.3805 113.8448 109.5242 108.6122 106.7797 108.4557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 18 18 19 19 14 14 14 19 19 19 14 14 14 18 18 18 20 20 21 21 15 15 15 21 21 21 15 15 15 20 20 20 1 1 7 7 12 12 6 6 12 12 6 6 7 7 5 5 13 13 5 5 8 8 5 5 10 10 5 5 9 9 6 6 11 11 6 6 9 9 7 7 22 22 8 8 23 23 5 5 24 24 6 6 25 25 2 2 10 10 3 3 11 11 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 9 9 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 9 10 16 10 16 28 29 30 28 29 30 31 32 33 31 32 33 11 17 11 17 34 35 36 34 35 36 37 38 39 37 38 39 7 8 8 13 8 13 9 10 9 10 16 24 16 24 9 11 9 11 17 25 17 25 4 8 4 8 14 22 14 22 4 7 4 7 15 23 15 23 2 16 2 16 3 17 3 17 14 26 14 26 15 27 15 27 12 26 12 26 13 27 13 27 -179.7314 -161.9979 24.3944 -27.9691 158.4232 63.5634 -174.8172 -58.1717 -72.6394 48.98 165.6256 57.1982 -64.4233 173.9007 -166.5717 71.8069 -49.8691 -162.0481 24.3744 -28.3405 158.082 -58.5029 -175.1324 63.2378 165.6302 49.0007 -72.6291 173.9165 -64.3893 57.2087 -50.168 71.5262 -166.8758 -179.8859 0.1199 -0.0128 179.9877 179.9992 -0.0003 0.0109 -179.851 -179.9993 0.1388 179.6957 -0.1434 -0.2913 179.8696 0.0095 -179.8799 -179.9909 0.1197 179.7041 -0.1451 -0.2953 179.8554 179.9994 -0.005 -0.153 179.8426 -0.153 -179.2844 -179.9829 0.8857 179.992 -0.0029 -0.1295 179.8756 -0.1062 -179.2533 -179.9709 0.8821 -173.3805 0.3234 5.7427 179.4466 -173.4043 0.2723 5.7331 179.4097 0.4755 179.6594 -179.6838 -0.4999 0.4739 179.6699 -179.6752 -0.4791 173.1254 -6.0409 -0.4913 -179.6575 173.1224 -6.0559 -0.4621 -179.6404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 240 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= 11399 LenP2D= 36289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.16D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00421 0.00501 0.00537 0.00630 0.00712 0.01044 0.01311 0.01446 0.01457 0.01484 0.01613 0.01684 0.01718 0.01741 0.01746 0.01793 0.01894 0.01932 0.01987 0.02006 0.02082 0.02096 0.02163 0.02173 0.02176 0.02185 0.02278 0.03678 0.06908 0.06916 0.06919 0.06956 0.07134 0.07195 0.07216 0.07381 0.15206 0.15529 0.15979 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16016 0.16018 0.16047 0.16057 0.16157 0.16200 0.17102 0.22393 0.22505 0.22756 0.23307 0.23559 0.24173 0.24641 0.24776 0.24913 0.24999 0.25001 0.25077 0.25422 0.26489 0.29784 0.31144 0.31822 0.32939 0.33052 0.33133 0.33190 0.33317 0.33406 0.33436 0.33440 0.33445 0.33454 0.33486 0.33535 0.33569 0.33581 0.33738 0.34505 0.34798 0.34957 0.35030 0.35054 0.35116 0.35345 0.35586 0.36343 0.38564 0.39177 0.39845 0.41214 0.41857 0.42641 0.43468 0.43939 0.45597 0.46327 0.47223 0.47420 0.47928 0.48664 0.48994 0.53200 0.69857 RFO step: Lambda=-1.57516942D-07. 1 2 3 0.00113629 0.00000125 0.00000000 0.00000879 0.00000873 0.00000873 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 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 2.77114 1.87347 2.65106 2.76948 2.77149 2.65090 2.76944 2.77240 2.49999 2.78565 2.70165 2.66051 2.71305 2.65725 2.82030 2.64597 2.81165 2.65360 2.71103 2.06426 2.71294 2.05848 2.66976 2.07125 2.67104 2.07112 2.71114 2.70782 2.06643 2.06640 2.09765 2.08187 2.09798 2.09724 2.09689 2.08187 2.09822 2.08182 2.09767 2.08200 2.09692 2.09645 1.77700 2.09628 2.09328 2.09355 2.09506 2.09441 2.09371 1.94737 1.89318 2.31980 2.07020 1.90108 2.30860 2.07350 1.88692 2.13652 2.25975 1.87956 2.12790 2.27572 2.09154 2.32760 1.86404 2.08007 2.08284 2.12027 2.08229 2.08038 2.12051 2.09316 2.11005 2.07997 2.09477 2.10881 2.07961 2.10671 2.11185 2.06462 2.10285 2.11345 2.06689 2.12180 2.06947 2.09192 2.12102 2.06930 2.09286 1.95353 1.91027 1.95410 1.88115 1.88014 1.88182 1.95339 1.95282 1.91015 1.87927 1.88278 1.88274 1.95485 1.91050 1.95214 1.88190 1.87994 1.88172 1.90954 1.95401 1.95204 1.88360 1.88313 1.87891 3.14138 3.13561 -0.00606 0.00668 -3.13498 1.05658 3.14097 -1.05663 -2.09768 -0.01329 2.07230 1.05340 -1.05767 3.13967 -2.07554 2.09657 0.01072 -3.12783 0.01315 0.00930 -3.13290 -1.07284 3.12403 1.03965 2.07321 -0.01311 -2.09748 3.13083 -1.06509 1.04539 -0.01522 2.07204 -2.10066 -3.14093 0.00016 0.00051 -3.13965 3.14018 0.00001 -0.00126 3.13948 -3.14125 -0.00051 -3.13883 0.00184 0.00068 3.14135 0.00045 -3.13972 3.14084 0.00067 3.13921 -0.00225 -0.00084 3.14088 -3.14045 0.00153 0.00208 -3.13913 0.00001 -3.14137 3.14055 -0.00082 3.14084 -0.00120 -0.00234 3.13880 0.00019 3.14006 -3.13962 0.00025 -3.14136 0.00031 0.00001 -3.14151 3.14015 -0.00085 0.00032 -3.14068 -0.00038 3.14024 -3.14106 -0.00044 0.00017 3.14092 -3.14155 -0.00079 3.14154 0.00093 -0.00013 -3.14073 -3.14031 0.00213 0.00069 -3.14005 0.00016 -0.00003 0.00006 0.00002 0.00003 0.00005 0.00002 0.00002 -0.00007 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00003 0.00000 0.00004 -0.00001 0.00004 -0.00002 0.00003 0.00000 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00004 0.00001 0.00003 -0.00005 0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 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-0.00004 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00006 0.00001 0.00009 -0.00006 0.00001 0.00002 0.00019 -0.00014 -0.00004 0.00001 0.00006 -0.00008 -0.00001 0.00003 0.00006 0.00000 -0.00005 -0.00003 -0.00005 -0.00008 0.00010 -0.00004 0.00006 0.00003 0.00052 -0.00147 -0.00073 -0.00005 0.00069 0.00075 0.00063 0.00072 -0.00068 -0.00079 -0.00071 -0.00001 -0.00006 0.00016 0.00142 0.00136 0.00158 -0.00100 -0.00044 -0.00080 -0.00024 0.00148 0.00147 0.00144 0.00128 0.00127 0.00125 0.00017 0.00003 0.00008 0.00037 0.00023 0.00027 -0.00040 0.00005 -0.00022 -0.00024 -0.00006 -0.00007 0.00047 0.00021 0.00033 0.00007 -0.00023 -0.00017 -0.00005 0.00001 -0.00012 -0.00014 -0.00011 -0.00013 0.00012 0.00010 0.00011 0.00009 -0.00019 -0.00054 0.00010 -0.00025 0.00015 0.00036 -0.00017 0.00003 -0.00001 0.00040 0.00001 0.00042 0.00014 0.00019 0.00011 0.00017 0.00034 -0.00038 0.00013 -0.00059 0.00042 -0.00013 0.00036 -0.00018 -0.00019 -0.00013 -0.00025 -0.00019 -0.00011 -0.00003 -0.00009 -0.00001 -0.00032 -0.00038 0.00040 0.00035 -0.00043 -0.00052 0.00012 0.00003 0.00077 -0.00001 0.00016 0.00007 0.00011 0.00015 0.00006 0.00009 -0.00018 0.00000 -0.00003 0.00000 -0.00004 0.00001 0.00020 -0.00005 0.00005 -0.00002 0.00008 -0.00002 0.00008 -0.00004 0.00005 0.00000 0.00005 0.00001 -0.00007 -0.00006 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00005 0.00000 0.00006 0.00000 0.00003 -0.00003 -0.00046 -0.00005 0.00005 0.00000 -0.00006 0.00004 0.00002 -0.00021 0.00005 -0.00003 -0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00007 -0.00005 0.00006 0.00008 -0.00014 -0.00014 0.00022 -0.00008 -0.00005 0.00010 -0.00005 -0.00006 0.00011 -0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00006 -0.00003 -0.00007 0.00007 0.00002 -0.00005 0.00001 -0.00001 -0.00006 0.00005 0.00005 -0.00004 -0.00019 0.00000 0.00022 -0.00010 0.00000 0.00007 -0.00006 0.00006 -0.00006 -0.00001 0.00004 0.00003 0.00061 -0.00045 0.00006 -0.00100 -0.00049 0.00103 0.00113 0.00101 0.00159 0.00169 0.00157 -0.00023 -0.00030 -0.00020 -0.00078 -0.00085 -0.00075 -0.00015 0.00016 -0.00191 -0.00159 0.00202 0.00227 0.00204 0.00378 0.00403 0.00380 -0.00020 -0.00022 -0.00018 -0.00196 -0.00197 -0.00193 -0.00085 0.00002 -0.00018 0.00000 0.00035 0.00052 0.00058 0.00028 0.00014 -0.00017 -0.00039 -0.00019 0.00019 0.00039 -0.00029 -0.00029 -0.00044 -0.00045 0.00021 0.00029 0.00041 0.00048 -0.00009 -0.00075 0.00025 -0.00042 0.00002 0.00009 -0.00036 -0.00028 -0.00016 0.00063 -0.00016 0.00064 0.00003 -0.00014 0.00003 -0.00015 0.00059 0.00010 0.00052 0.00003 0.00072 0.00041 0.00089 0.00059 -0.00007 0.00025 -0.00026 0.00006 0.00004 0.00041 -0.00004 0.00033 -0.00057 -0.00090 -0.00008 -0.00040 -0.00076 -0.00114 -0.00045 -0.00083 2.77191 1.87345 2.65122 2.76955 2.77160 2.65105 2.76949 2.77248 2.49981 2.78565 2.70162 2.66052 2.71300 2.65725 2.82051 2.64593 2.81171 2.65357 2.71111 2.06423 2.71303 2.05844 2.66981 2.07126 2.67109 2.07113 2.71107 2.70776 2.06643 2.06641 2.09767 2.08187 2.09796 2.09722 2.09690 2.08186 2.09817 2.08183 2.09773 2.08200 2.09695 2.09642 1.77653 2.09624 2.09334 2.09355 2.09499 2.09445 2.09372 1.94716 1.89323 2.31977 2.07018 1.90107 2.30865 2.07347 1.88690 2.13659 2.25970 1.87962 2.12798 2.27558 2.09140 2.32782 1.86396 2.08002 2.08295 2.12022 2.08223 2.08049 2.12046 2.09315 2.11005 2.07999 2.09476 2.10882 2.07960 2.10672 2.11183 2.06464 2.10289 2.11340 2.06690 2.12180 2.06948 2.09190 2.12103 2.06929 2.09286 1.95359 1.91024 1.95403 1.88122 1.88016 1.88177 1.95340 1.95281 1.91009 1.87933 1.88283 1.88269 1.95466 1.91049 1.95237 1.88180 1.87994 1.88179 1.90948 1.95406 1.95198 1.88359 1.88317 1.87894 -3.14119 3.13517 -0.00599 0.00568 -3.13548 1.05761 -3.14108 -1.05561 -2.09610 -0.01160 2.07387 1.05317 -1.05797 3.13947 -2.07633 2.09571 0.00997 -3.12799 0.01332 0.00739 -3.13449 -1.07082 3.12630 1.04170 2.07699 -0.00908 -2.09369 3.13062 -1.06531 1.04521 -0.01718 2.07007 -2.10259 3.14140 0.00018 0.00033 -3.13966 3.14052 0.00054 -0.00068 3.13975 -3.14111 -0.00067 -3.13922 0.00166 0.00087 -3.14145 0.00016 -3.14001 3.14040 0.00022 3.13942 -0.00197 -0.00044 3.14136 -3.14053 0.00077 0.00233 -3.13955 0.00003 -3.14127 3.14019 -0.00111 3.14068 -0.00057 -0.00249 3.13944 0.00022 3.13992 -3.13960 0.00010 -3.14077 0.00041 0.00053 -3.14148 3.14086 -0.00045 0.00121 -3.14010 -0.00044 3.14050 -3.14133 -0.00039 0.00021 3.14133 -3.14159 -0.00046 3.14097 0.00003 -0.00020 -3.14114 -3.14107 0.00100 0.00024 -3.14088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000019 0.008796 0.001136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.836257e-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 2 3 3 3 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 4 40 14 18 19 15 20 21 9 6 7 12 8 13 9 10 9 11 14 22 15 23 16 24 17 25 16 17 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4664 0.9914 1.4029 1.4655 1.4666 1.4028 1.4655 1.4671 1.3229 1.4741 1.4297 1.4079 1.4357 1.4062 1.4924 1.4002 1.4879 1.4042 1.4346 1.0924 1.4356 1.0893 1.4128 1.0961 1.4135 1.096 1.4347 1.4329 1.0935 1.0935 1.11 1.1017 1.1102 1.1098 1.1096 1.1017 1.1103 1.1017 1.11 1.1017 1.1096 1.1094 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-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 4 14 14 18 15 15 20 1 6 6 7 5 5 8 5 5 9 6 6 9 4 4 7 7 7 14 8 8 15 5 5 16 6 6 17 2 2 10 3 3 11 12 12 14 13 13 15 2 2 2 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 3 3 3 37 37 38 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 40 18 19 19 20 21 21 9 7 12 12 8 13 13 9 10 10 9 11 11 7 8 8 14 22 22 15 23 23 16 24 24 17 25 25 10 16 16 11 17 17 14 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 101.8145 120.1081 119.9364 119.9515 120.038 120.0009 119.9606 111.5761 108.4712 132.9147 118.6139 108.9238 132.2733 118.8029 108.1123 122.4135 129.4742 107.6908 121.9199 130.3893 119.8365 133.3617 106.8018 119.1792 119.3382 121.4825 119.3066 119.1968 121.4965 119.9293 120.897 119.1737 120.0212 120.8258 119.153 120.7058 121.0 118.2942 120.4845 121.0916 118.4238 121.57 118.5718 119.8582 121.5255 118.5623 119.9122 111.929 109.4501 111.9617 107.7821 107.7243 107.8203 111.9212 111.8885 109.4435 107.6744 107.8753 107.8729 112.0049 109.4633 111.8496 107.825 107.7126 107.8145 109.4085 111.9563 111.8434 107.9221 107.8955 107.6535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 18 18 19 19 14 14 14 19 19 19 14 14 14 18 18 18 20 20 21 21 15 15 15 21 21 21 15 15 15 20 20 20 1 1 7 7 12 12 6 6 12 12 6 6 7 7 5 5 13 13 5 5 8 8 5 5 10 10 5 5 9 9 6 6 11 11 6 6 9 9 7 7 22 22 8 8 23 23 5 5 24 24 6 6 25 25 2 2 10 10 3 3 11 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 9 9 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 9 10 16 10 16 28 29 30 28 29 30 31 32 33 31 32 33 11 17 11 17 34 35 36 34 35 36 37 38 39 37 38 39 7 8 8 13 8 13 9 10 9 10 16 24 16 24 9 11 9 11 17 25 17 25 4 8 4 8 14 22 14 22 4 7 4 7 15 23 15 23 2 16 2 16 3 17 3 17 14 26 14 26 15 27 15 27 12 26 12 26 13 27 13 -180.0123 179.6573 -0.347 0.3829 -179.6213 60.5375 -180.0357 -60.5404 -120.1883 -0.7615 118.7339 60.3556 -60.6002 179.8896 -118.9199 120.1244 0.6141 -179.2117 0.7535 0.5328 -179.502 -61.4691 178.9935 59.5677 118.7863 -0.7511 -120.1769 179.3832 -61.0253 59.8964 -0.8721 118.7194 -120.3589 180.0378 0.0091 0.0293 -179.8888 179.9188 0.0006 -0.0724 179.8788 -179.9802 -0.029 -179.8417 0.1056 0.0389 -180.0139 0.026 -179.8925 179.9569 0.0384 179.8635 -0.1291 -0.0482 179.9592 -179.9343 0.0874 0.1191 -179.8592 0.0004 -179.9871 179.9403 -0.0472 179.957 -0.069 -0.1339 179.8402 0.0109 179.9122 -179.8871 0.0141 -179.9866 0.0176 0.0007 -179.9952 179.9171 -0.049 0.0183 -179.9479 -0.0215 179.9227 -179.9696 -0.0254 0.0097 179.9617 -179.9975 -0.0455 179.9968 0.0533 -0.0073 -179.9508 -179.9264 0.1223 0.0395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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2.485680 9.456670 2.877222 8.975002 0.000000 6.760052 1.466610 10.352982 5.333885 5.167553 6.515400 4.267687 6.618044 5.350535 2.867590 7.940607 4.969610 7.798001 2.484461 9.046120 3.809392 8.954266 2.538701 0.000000 6.502645 10.847733 1.465522 7.105987 6.627918 5.154627 7.245393 4.935216 6.364932 8.645102 3.805993 7.630035 4.289917 9.454850 2.484709 8.975556 2.876715 11.778345 11.512517 0.000000 4.657543 10.355454 1.467090 5.658541 6.521576 5.167669 6.624685 4.269063 5.359863 7.939686 2.864880 7.806869 4.969241 9.048761 2.485613 8.959968 3.809347 11.516531 10.709351 2.539213 0.000000 4.258898 2.735261 7.966268 2.811946 3.458525 4.509016 2.156984 4.273453 2.891105 1.092358 5.515180 3.946821 5.898200 2.210921 6.723881 3.468015 6.856129 4.194917 2.534025 9.208467 8.219519 0.000000 2.313613 7.973867 2.730775 3.136261 4.521468 3.459490 4.287561 2.156563 2.905426 5.520065 1.089303 5.912676 3.944770 6.731750 2.209444 6.867170 3.465618 9.217383 8.224476 4.190409 2.529487 5.713843 0.000000 6.826418 4.637566 6.970865 5.778253 2.183635 2.977688 3.445508 4.309097 4.549468 3.950827 5.459768 1.096060 3.245291 3.468390 5.616516 2.169545 4.652412 4.904991 5.936041 7.519999 8.051697 5.042826 6.423742 0.000000 6.347960 6.961342 4.637321 5.847090 2.963134 2.181262 4.288757 3.451002 4.541738 5.442499 3.951721 3.237752 1.095991 5.606443 3.466678 4.644974 2.169872 7.513798 8.039732 4.905476 5.935871 6.407099 5.040700 2.754430 0.000000 7.609688 2.713547 9.040980 6.264787 3.422642 4.786542 3.891038 5.775456 5.362396 3.458579 7.129976 2.160877 5.502646 2.194570 7.641804 1.093506 6.907397 2.517438 4.174133 9.778006 9.931905 4.384529 7.912076 2.470040 5.192028 0.000000 6.391572 9.035881 2.714485 6.457780 4.780465 3.422257 5.765459 3.898676 5.362857 7.118910 3.459727 5.500873 2.161371 7.636560 2.193558 6.904318 1.093494 9.775117 9.924661 2.518435 4.175515 7.900132 4.382301 5.194673 2.470174 7.576720 0.000000 8.624736 2.143610 10.878037 7.183028 5.197827 6.642107 5.158050 7.375588 6.609810 4.181580 8.768814 4.204194 7.538576 2.824890 9.482220 2.866952 8.907944 1.110027 3.288658 11.738100 11.617636 4.692015 9.397558 4.679966 7.334635 2.311829 9.651166 0.000000 8.967133 2.106366 11.829152 7.501945 6.173966 7.646664 5.810591 8.175223 7.180847 4.572428 9.573806 5.375350 8.690594 3.391945 10.445562 3.963105 10.022028 1.101681 2.575131 12.801186 12.432676 4.744506 10.073656 6.006649 8.606175 3.605748 10.844664 1.786841 0.000000 8.619190 2.144148 10.872978 7.178286 5.198232 6.641157 5.156080 7.372525 6.606250 4.179048 8.764528 4.207831 7.538054 2.825495 9.478307 2.872079 8.905778 1.110203 3.280336 11.730800 11.613052 4.687618 9.391997 4.685208 7.335933 2.321664 9.649517 1.793059 1.787418 0.000000 6.340773 2.144282 10.128655 4.964394 5.213865 6.470339 4.189130 6.434517 5.112194 2.858409 7.702057 5.194922 7.788842 2.821612 8.862816 4.177004 8.871718 3.280668 1.109813 11.330695 10.405314 2.331202 7.909057 6.200680 8.115661 4.665558 9.869537 4.169026 3.348561 3.753723 0.000000 6.336974 2.143737 10.133247 4.959821 5.216323 6.473400 4.188755 6.435840 5.110800 2.856104 7.704117 5.198989 7.793630 2.822670 8.866840 4.181002 8.876827 3.287460 1.109628 11.339341 10.406897 2.323766 7.910238 6.205939 8.121217 4.671058 9.875392 3.773433 3.352686 4.168194 1.791851 0.000000 7.813557 2.107205 11.448994 6.404099 6.183003 7.564554 5.351765 7.713332 6.452112 3.953965 9.041012 5.847060 8.817067 3.391350 10.135343 4.576851 10.006509 2.575439 1.101676 12.596311 11.810618 3.621543 9.323122 6.743766 8.996945 4.724675 10.958343 3.354852 2.134321 3.346823 1.787723 1.787545 0.000000 6.960601 10.888046 2.144754 7.452603 6.652327 5.209657 7.382958 5.173949 6.624094 8.773055 4.188313 7.552739 4.216861 9.492198 2.831261 8.920484 2.877334 11.749627 11.626495 1.110329 3.281707 9.399265 4.693484 7.352497 4.693061 9.666611 2.321758 11.604845 12.790123 11.735821 11.549791 11.419001 12.695434 0.000000 7.030508 11.828026 2.106491 7.800769 7.646976 6.173716 8.174760 5.814842 7.187192 9.568344 4.570518 8.693821 5.375408 10.444422 3.391347 10.023118 3.962567 12.801649 12.429465 1.101653 2.575813 10.065669 4.739860 8.612600 6.007058 10.847859 3.606674 12.780213 13.810322 12.770129 12.211188 12.221974 13.521539 1.787551 0.000000 6.941139 10.856412 2.142621 7.428881 6.625360 5.185034 7.355289 5.150743 6.599108 8.743628 4.169584 7.525041 4.195037 9.461664 2.815945 8.890884 2.859846 11.716442 11.593387 1.110037 3.288250 9.369956 4.677199 7.326386 4.672652 9.636749 2.312513 11.709380 12.756646 11.564526 11.376622 11.525942 12.661659 1.793035 1.787195 0.000000 5.667460 11.451284 2.107234 6.732230 7.569800 6.182906 7.719553 5.353400 6.461525 9.039996 3.951268 8.824877 5.846544 10.137677 3.391842 10.011497 4.576345 12.599998 11.810745 2.575489 1.101747 9.318411 3.617268 9.007628 6.743476 10.964866 4.725583 12.685443 13.524548 12.681595 11.500568 11.501482 12.911936 3.340460 2.134815 3.361490 0.000000 4.218111 10.138720 2.145004 5.291000 6.485586 5.221501 6.448934 4.194485 5.125995 7.707962 2.858969 7.807594 5.202872 8.873273 2.828014 8.886705 4.184647 11.343977 10.409788 3.280153 1.109644 7.909266 2.325290 8.138104 6.209663 9.886262 4.674991 11.550426 12.224487 11.405860 9.999271 10.159076 11.504352 4.165386 3.339918 3.762757 1.788175 0.000000 4.214443 10.129553 2.143424 5.284329 6.472948 5.208376 6.438388 4.183180 5.116546 7.698697 2.849523 7.794674 5.189388 8.863182 2.818571 8.874976 4.172851 11.335344 10.403771 3.288667 1.109396 7.901698 2.321512 8.124392 6.195622 9.874456 4.663814 11.401869 12.216209 11.537229 10.153703 9.995007 11.498551 3.765309 3.362463 4.172193 1.787671 1.791290 0.000000 0.991396 7.164205 5.910152 1.930953 5.445632 5.207031 4.362353 3.862484 3.080694 4.895990 3.923332 6.740759 6.299704 6.330419 5.315592 7.107494 6.340708 8.607297 6.830497 7.375255 5.365181 4.443505 3.198318 7.629241 7.311922 8.191896 7.374943 9.002076 9.185732 8.995987 6.351064 6.345423 7.830609 7.857958 7.830312 7.838890 6.307813 4.860987 4.859508 0.000000 0.7646619 0.1449631 0.1222437 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= 235 235 235 235 235 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 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= 11348 LenP2D= 36073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.18D-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= 234 234 234 234 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -897.115952434509 -897.226758639241 -0.110806204732 -897.314971166860 -0.088212527619 -896.800916585522 0.514054581337 -897.375585712961 -0.574669127439 -897.424567755759 -0.048982042797 -897.428523396885 -0.003955641127 -897.428948800585 -0.000425403700 -897.428992085862 -0.000043285277 -897.428995661671 -0.000003575808 -897.428973202590 0.000022459080 -897.428973168827 0.000000033763 -897.428973395960 -0.000000227132 -897.428973539773 -0.000000143813 -897.428973577080 -0.000000037307 -897.428973578511 -0.000000001431 -897.428973578564 -0.000000000052 -897.428973578604 -0.000000000040 -897.428973579 18 8.935435499354e+02 -5.235087322454e+03 1.871344282123e+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. 1.09249671e-01 2.73268263e-01 1.67016713e-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 34 35 36 37 38 39 40 8 7 7 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 0.026905880 0.039036255 0.003050737 -0.009362720 -0.000329140 0.020977091 0.008815821 0.000977895 -0.021383863 -0.040735240 0.004251741 -0.001812296 0.012376521 0.012763407 0.000775318 -0.013700253 0.013198670 0.000158123 0.018659644 -0.000698979 0.001973261 -0.018003160 0.003339463 -0.001768670 0.001479578 -0.034187675 -0.001312434 -0.011636018 0.003593167 0.000198195 0.017172990 0.005247002 0.000453729 -0.004744475 -0.008339484 0.000150345 0.003647742 -0.007979476 -0.000791675 -0.012370093 0.012557757 -0.009782127 0.013595342 0.009858221 0.010934913 -0.001250872 -0.010750721 0.000330311 0.000927652 -0.010362252 -0.001215077 0.002298164 0.001279871 -0.015575163 0.002107064 0.001316935 -0.015565398 -0.002161831 0.000156245 0.015825408 -0.002145349 0.000550960 0.015752936 0.001885203 0.001226643 0.000459070 -0.002090107 -0.001550895 -0.000564799 0.000622774 -0.005056848 -0.000049227 -0.000975759 -0.005034039 -0.000365966 -0.001688787 -0.002217010 0.000152866 0.001650156 -0.002190078 -0.000374742 0.001812277 -0.001060186 0.007057904 -0.000039780 0.001845349 -0.000125987 -0.002115476 0.000699117 0.001102176 -0.003210998 -0.000439978 0.001370075 0.001633690 -0.001125698 0.006965604 -0.001008283 -0.001463982 -0.000425475 0.002054519 0.000498437 -0.001042921 0.000142718 0.001798313 0.000297397 -0.001936738 -0.000371229 -0.007156732 0.001023172 -0.001524927 0.000321048 -0.001680048 -0.000577523 -0.007028046 0.003183395 -0.000502308 -0.001501178 0.008861684 -0.018433020 -0.000464728 0.040735240 0.009569490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.446442484062 -897.446470139007 -0.000027654944 -897.446470170661 -0.000000031654 -897.446470246988 -0.000000076327 -897.446470406936 -0.000000159948 -897.446470411795 -0.000000004859 -897.446470412108 -0.000000000312 -897.446470412212 -0.000000000104 -897.446470412185 0.000000000027 -897.446470412 9 8.929747749057e+02 -5.212655502053e+03 1.860612661280e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796588 -14.040616 -14.013562 -14.013276 -9.934234 -9.933843 -9.933722 -9.925104 -9.924792 -9.923436 -9.923102 -9.898526 -9.897186 -9.890959 -9.890482 -9.889475 -9.889392 -9.887779 -9.887754 -9.887272 -9.887254 -0.973149 -0.858424 -0.858198 -0.808297 -0.761982 -0.746365 -0.701509 -0.673602 -0.669473 -0.654434 -0.651828 -0.646658 -0.606359 -0.579189 -0.571718 -0.528824 -0.521423 -0.502289 -0.489545 -0.469474 -0.456913 -0.441837 -0.428748 -0.420073 -0.416202 -0.407450 -0.407251 -0.395579 -0.386723 -0.376921 -0.365420 -0.361822 -0.361554 -0.358403 -0.358270 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0.01607 0.07412 0.02341 -0.02505 0.02586 0.03309 0.13603 0.14139 0.07345 -0.03319 -0.05598 -0.00709 0.08031 -0.07372 -0.07023 0.16091 -0.17144 0.05061 0.03749 0.10722 -0.01341 0.00133 0.00101 0.00358 0.00270 0.00079 -0.00172 0.00204 -0.00526 0.00556 -0.00173 -0.02018 -0.00037 -0.00182 0.00643 -0.00084 0.00823 0.01674 0.00420 -0.00401 -0.04920 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13251 0.85926 0.96329 0.93614 1.03504 1.01373 1.32915 0.34811 0.25150 0.54894 1.15905 0.83124 0.80468 0.70536 0.93736 0.92764 1.23531 0.08128 0.03853 0.44218 1.15905 0.83124 0.80485 0.70515 0.93761 0.92799 1.23425 0.08233 0.03784 0.44123 1.16024 0.82972 0.92885 0.81233 0.87253 0.98612 0.88984 0.09126 0.17133 0.29552 1.17428 0.81377 0.74820 0.43964 0.90808 0.91598 0.80437 -0.10257 -0.18941 0.22316 1.17429 0.81375 0.74877 0.44820 0.90807 0.91692 0.79833 -0.11389 -0.18654 0.22189 1.17432 0.81369 0.74926 0.47688 0.91746 0.90490 0.79047 -0.09833 -0.17497 0.22680 1.17432 0.81371 0.74726 0.47313 0.91870 0.89913 0.79704 -0.10482 -0.19805 0.22693 1.17440 0.81367 0.76948 0.40139 0.92435 0.87414 0.77236 0.35428 0.04215 0.21478 1.17426 0.81394 0.73968 0.60067 0.91133 0.93525 0.79939 0.11891 0.23171 0.26795 1.17429 0.81389 0.74289 0.61398 0.91146 0.94473 0.78172 0.10856 0.22059 0.26670 1.17435 0.81400 0.74612 0.56729 0.91600 0.93909 0.76594 0.08766 0.17826 0.25001 1.17435 0.81399 0.74579 0.56987 0.91661 0.93960 0.76658 0.10613 0.16696 0.24987 1.17440 0.81407 0.76331 0.31834 0.83274 0.93612 0.79791 -0.09124 -0.18484 0.20127 1.17440 0.81404 0.76207 0.32497 0.83101 0.93915 0.79812 -0.08942 -0.20706 0.20232 1.17432 0.81410 0.74548 0.53495 0.92564 0.90035 0.80335 0.08509 0.10068 0.28981 1.17432 0.81408 0.74596 0.53715 0.92488 0.90398 0.79919 0.07914 0.11142 0.28694 1.17426 0.81439 0.73326 0.70262 0.86075 0.87512 0.94924 0.16692 0.15297 0.21722 1.17426 0.81439 0.73338 0.70354 0.93632 0.79796 0.95089 0.21826 0.09956 0.21942 1.17426 0.81439 0.73326 0.70271 0.87010 0.86606 0.94896 0.17414 0.14595 0.21689 1.17426 0.81439 0.73342 0.70383 0.92973 0.80407 0.95136 0.21389 0.10310 0.22045 0.51574 0.20160 0.51364 0.17565 0.51733 0.24499 0.51730 0.24390 0.51847 0.24730 0.51850 0.24667 0.51105 0.25827 0.51361 0.27206 0.51097 0.25863 0.51104 0.25469 0.51112 0.25435 0.51377 0.27220 0.51096 0.25909 0.51358 0.27175 0.51098 0.25828 0.51381 0.27287 0.51102 0.25382 0.51104 0.25292 0.48604 0.14456 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 N N 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 -0.417687 -0.162637 -0.161550 -0.037718 0.264507 0.270221 0.219521 0.252655 -0.340998 -0.593087 -0.578819 -0.438717 -0.449755 0.437938 0.450407 -0.373757 -0.377059 -0.646735 -0.647967 -0.646707 -0.648491 0.282668 0.310707 0.237685 0.238805 0.234234 0.234825 0.230681 0.214333 0.230403 0.234267 0.234524 0.214030 0.229951 0.214668 0.230740 0.213321 0.235153 0.236039 0.369400 0.00000 7.45745240e-02 2.02825525e-01 -7.99124829e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1895 0.5155 -0.0203 0.5496 -73.7797 -106.7774 -131.5379 0.2898 0.2551 1.0422 30.2520 -2.7457 -27.5063 0.2898 0.2551 1.0422 -8.3287 40.2594 -1.7061 9.6777 2.1228 -1.6524 0.0422 5.8022 0.6421 0.6227 -7370.8723 -1427.1617 -170.3894 -13.8828 -8.9826 89.2411 -15.7939 -16.4406 -36.2958 -1736.7850 -1701.5554 -347.5953 -1.1260 -2.4477 12.3584 0 -897.4464704 5.243E-9 4.074E-5 22.4916178,-2.0413758,-20.450242,0.215459,0.1896486,0.7748552 C01 [X(C17H19N3O1)] 0.0745745 0.2028255 -0.0079912 @ 0.000170537 0.000086528 0.000016544 -0.000065405 0.000024710 0.000017265 0.000071492 0.000013819 0.000033245 -0.000176660 -0.000127143 -0.000018934 -0.000003200 0.000043367 -0.000029554 -0.000003121 0.000019983 0.000017795 -0.000043905 -0.000050684 0.000060383 0.000005074 -0.000086827 0.000005187 0.000048349 0.000136161 -0.000060088 0.000056014 0.000066008 0.000002631 -0.000040638 0.000087499 0.000021472 0.000029265 -0.000019515 -0.000004092 -0.000016302 -0.000015874 -0.000004416 0.000054601 -0.000084678 0.000024157 -0.000056744 -0.000073496 -0.000021909 -0.000052302 0.000040218 -0.000012667 0.000045199 0.000028288 0.000013228 -0.000004978 -0.000032301 -0.000016282 0.000001457 0.000054117 -0.000031683 -0.000002300 -0.000032786 -0.000001977 0.000001555 0.000036695 0.000013427 -0.000015544 -0.000012524 -0.000005564 0.000015129 -0.000026641 -0.000003410 -0.000001585 -0.000002536 0.000002294 0.000001711 -0.000007112 -0.000005021 -0.000006601 -0.000000648 0.000003963 0.000002113 -0.000006894 -0.000014283 0.000009783 0.000007070 0.000004903 0.000003211 0.000008188 -0.000005544 -0.000001979 0.000003520 -0.000003593 0.000002979 0.000005795 0.000003136 0.000000973 -0.000006900 0.000007913 0.000002527 -0.000004204 0.000014438 -0.000007142 -0.000002766 -0.000005820 -0.000001466 -0.000002600 0.000013795 -0.000004403 -0.000009124 -0.000013484 -0.000001587 -0.000012695 -0.000010417 0.000000376 -0.000004988 -0.000010529 -0.000003621 -0.000004044 -0.000003936 -0.000012864 -0.000034989 0.000007426 262.20139999999986 AuxInfo=1/0/N:18,19,20,21,16,17,12,13,10,11,14,15,5,6,7,8,9,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:40ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s4s7s8;s7;s8;s5;s6;s2s10;s3s11;s12s14;s13s15;s2;s2;s3;s3;s10;s11;s12;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000291226 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:18,19,20,21,16,17,12,13,10,11,14,15,5,6,7,8,9,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:40ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s4s7s8;s7;s8;s5;s6;s2s10;s3s11;s12s14;s13s15;s2;s2;s3;s3;s10;s11;s12;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15886.inp" -scrdir="/scratch/" chk=000291226-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 000291226 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 14 14 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 14.0030740 14.0030740 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 2 2 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| 0.000177 0.000042 0.073985 0.013183 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.509656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1561.6216055727 248 580 248 75 75 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 0 262.20139999999986 AuxInfo=1/0/N:18,19,20,21,16,17,12,13,10,11,14,15,5,6,7,8,9,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:40ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s4s7s8;s7;s8;s5;s6;s2s10;s3s11;s12s14;s13s15;s2;s2;s3;s3;s10;s11;s12;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.889193 0.000000 5.044376 9.809964 0.000000 1.466424 5.422809 5.714077 0.000000 4.652183 4.269146 5.718438 3.607837 0.000000 4.274402 5.715835 4.268982 3.667419 1.474105 0.000000 3.721702 3.732022 6.117287 2.437658 1.429654 2.356333 0.000000 2.897513 6.116074 3.735828 2.582023 2.367884 1.435682 2.392667 0.000000 2.308109 5.076690 5.083284 1.322937 2.365993 2.360753 1.492440 1.487862 0.000000 4.494294 2.466084 7.501293 3.041513 2.480011 3.696658 1.400190 3.766557 2.616272 0.000000 2.949364 7.505747 2.464179 3.307854 3.707356 2.482922 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1.466611 10.352982 5.333884 5.167553 6.515400 4.267687 6.618043 5.350535 2.867589 7.940607 4.969610 7.798001 2.484460 9.046119 3.809392 8.954266 2.538701 0.000000 6.502645 10.847733 1.465522 7.105988 6.627918 5.154626 7.245393 4.935216 6.364932 8.645103 3.805993 7.630035 4.289916 9.454850 2.484709 8.975555 2.876715 11.778345 11.512516 0.000000 4.657542 10.355453 1.467090 5.658541 6.521575 5.167668 6.624684 4.269063 5.359862 7.939687 2.864879 7.806869 4.969241 9.048761 2.485613 8.959968 3.809347 11.516531 10.709350 2.539213 0.000000 4.258898 2.735261 7.966268 2.811946 3.458525 4.509016 2.156984 4.273452 2.891105 1.092357 5.515180 3.946821 5.898200 2.210921 6.723880 3.468015 6.856129 4.194917 2.534025 9.208467 8.219518 0.000000 2.313613 7.973867 2.730775 3.136262 4.521468 3.459490 4.287561 2.156563 2.905427 5.520066 1.089303 5.912676 3.944771 6.731750 2.209444 6.867170 3.465619 9.217382 8.224476 4.190409 2.529487 5.713843 0.000000 6.826418 4.637566 6.970865 5.778253 2.183635 2.977689 3.445508 4.309097 4.549468 3.950828 5.459768 1.096060 3.245291 3.468390 5.616517 2.169544 4.652412 4.904991 5.936041 7.519999 8.051697 5.042826 6.423743 0.000000 6.347959 6.961342 4.637320 5.847091 2.963134 2.181262 4.288757 3.451002 4.541738 5.442499 3.951721 3.237752 1.095991 5.606443 3.466678 4.644974 2.169872 7.513797 8.039732 4.905476 5.935870 6.407099 5.040700 2.754430 0.000000 7.609688 2.713547 9.040980 6.264787 3.422643 4.786543 3.891039 5.775456 5.362397 3.458579 7.129976 2.160878 5.502647 2.194571 7.641805 1.093507 6.907398 2.517437 4.174134 9.778006 9.931905 4.384530 7.912077 2.470040 5.192028 0.000000 6.391571 9.035881 2.714484 6.457780 4.780465 3.422257 5.765459 3.898676 5.362858 7.118911 3.459727 5.500873 2.161371 7.636560 2.193559 6.904318 1.093493 9.775117 9.924661 2.518435 4.175515 7.900132 4.382301 5.194674 2.470174 7.576721 0.000000 8.624735 2.143610 10.878037 7.183028 5.197827 6.642107 5.158051 7.375588 6.609810 4.181579 8.768814 4.204194 7.538576 2.824890 9.482220 2.866952 8.907944 1.110028 3.288659 11.738099 11.617636 4.692015 9.397558 4.679965 7.334634 2.311828 9.651166 0.000000 8.967133 2.106366 11.829152 7.501945 6.173966 7.646664 5.810591 8.175222 7.180847 4.572427 9.573805 5.375350 8.690593 3.391945 10.445561 3.963106 10.022028 1.101681 2.575131 12.801186 12.432675 4.744505 10.073656 6.006648 8.606174 3.605748 10.844663 1.786841 0.000000 8.619190 2.144148 10.872978 7.178286 5.198233 6.641158 5.156081 7.372525 6.606251 4.179048 8.764528 4.207832 7.538054 2.825496 9.478307 2.872080 8.905779 1.110204 3.280337 11.730800 11.613052 4.687618 9.391998 4.685208 7.335933 2.321665 9.649517 1.793059 1.787418 0.000000 6.340772 2.144282 10.128655 4.964394 5.213865 6.470340 4.189131 6.434517 5.112195 2.858408 7.702057 5.194922 7.788842 2.821613 8.862816 4.177004 8.871719 3.280668 1.109813 11.330695 10.405313 2.331202 7.909057 6.200680 8.115661 4.665559 9.869537 4.169027 3.348561 3.753723 0.000000 6.336974 2.143737 10.133247 4.959821 5.216322 6.473400 4.188755 6.435839 5.110799 2.856104 7.704117 5.198989 7.793630 2.822669 8.866840 4.181002 8.876827 3.287460 1.109628 11.339341 10.406897 2.323767 7.910238 6.205939 8.121217 4.671058 9.875392 3.773433 3.352686 4.168194 1.791852 0.000000 7.813557 2.107205 11.448994 6.404099 6.183002 7.564554 5.351765 7.713331 6.452112 3.953964 9.041012 5.847060 8.817066 3.391350 10.135342 4.576850 10.006508 2.575438 1.101676 12.596311 11.810618 3.621544 9.323122 6.743765 8.996944 4.724675 10.958343 3.354852 2.134320 3.346822 1.787723 1.787546 0.000000 6.960600 10.888046 2.144754 7.452603 6.652327 5.209656 7.382957 5.173949 6.624094 8.773055 4.188312 7.552739 4.216861 9.492198 2.831261 8.920483 2.877334 11.749627 11.626495 1.110329 3.281707 9.399265 4.693484 7.352497 4.693061 9.666611 2.321758 11.604845 12.790123 11.735822 11.549791 11.419000 12.695433 0.000000 7.030508 11.828025 2.106491 7.800769 7.646976 6.173716 8.174760 5.814842 7.187192 9.568344 4.570518 8.693820 5.375408 10.444422 3.391347 10.023117 3.962567 12.801648 12.429465 1.101653 2.575813 10.065669 4.739860 8.612599 6.007057 10.847859 3.606674 12.780212 13.810321 12.770129 12.211188 12.221974 13.521539 1.787551 0.000000 6.941138 10.856411 2.142621 7.428882 6.625360 5.185033 7.355288 5.150743 6.599108 8.743628 4.169584 7.525041 4.195036 9.461663 2.815945 8.890883 2.859845 11.716441 11.593386 1.110037 3.288250 9.369955 4.677199 7.326386 4.672652 9.636749 2.312513 11.709379 12.756646 11.564526 11.376622 11.525941 12.661658 1.793036 1.787195 0.000000 5.667460 11.451283 2.107234 6.732231 7.569800 6.182906 7.719553 5.353400 6.461525 9.039996 3.951267 8.824877 5.846544 10.137677 3.391841 10.011497 4.576344 12.599998 11.810745 2.575490 1.101747 9.318411 3.617268 9.007628 6.743476 10.964866 4.725582 12.685443 13.524548 12.681596 11.500568 11.501482 12.911936 3.340460 2.134815 3.361490 0.000000 4.218111 10.138719 2.145004 5.291000 6.485585 5.221500 6.448933 4.194485 5.125994 7.707962 2.858968 7.807594 5.202872 8.873273 2.828014 8.886704 4.184647 11.343976 10.409787 3.280153 1.109644 7.909265 2.325290 8.138104 6.209663 9.886262 4.674991 11.550426 12.224487 11.405860 9.999271 10.159076 11.504351 4.165385 3.339918 3.762757 1.788175 0.000000 4.214443 10.129552 2.143424 5.284329 6.472947 5.208375 6.438388 4.183180 5.116545 7.698698 2.849523 7.794674 5.189388 8.863182 2.818570 8.874976 4.172851 11.335343 10.403770 3.288668 1.109395 7.901698 2.321511 8.124392 6.195622 9.874456 4.663814 11.401869 12.216208 11.537230 10.153702 9.995006 11.498550 3.765309 3.362464 4.172193 1.787671 1.791289 0.000000 0.991396 7.164204 5.910153 1.930953 5.445631 5.207031 4.362352 3.862484 3.080694 4.895990 3.923333 6.740759 6.299704 6.330419 5.315592 7.107493 6.340708 8.607296 6.830496 7.375256 5.365182 4.443505 3.198318 7.629242 7.311922 8.191897 7.374943 9.002076 9.185731 8.995987 6.351064 6.345423 7.830609 7.857958 7.830312 7.838890 6.307814 4.860988 4.859508 0.000000 C17H19N3O 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 0 262.20139999999986 AuxInfo=1/0/N:18,19,20,21,16,17,12,13,10,11,14,15,5,6,7,8,9,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:40ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s4s7s8;s7;s8;s5;s6;s2s10;s3s11;s12s14;s13s15;s2;s2;s3;s3;s10;s11;s12;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7646619 0.1449631 0.1222437 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= 11348 LenP2D= 36073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.18D-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= 234 234 234 234 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -897.138271424997 -897.245298607543 -0.107027182546 -897.317806857637 -0.072508250094 -896.851457646019 0.466349211618 -897.403327242819 -0.551869596800 -897.441177115103 -0.037849872284 -897.446223838667 -0.005046723564 -897.446616532988 -0.000392694321 -897.446655109080 -0.000038576092 -897.446659427343 -0.000004318264 -897.446459832797 0.000199594547 -897.446459565127 0.000000267670 -897.446460054521 -0.000000489394 -897.446460168277 -0.000000113757 -897.446460198991 -0.000000030714 -897.446460200634 -0.000000001643 -897.446460200808 -0.000000000175 -897.446460200845 -0.000000000037 -897.446460201 18 8.929747889484e+02 -5.212655512917e+03 1.860612658195e+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=484409991. 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= 1.30D-14 1.00D-09 XBig12= 1.44D+03 2.77D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 3.17D+02 3.98D+00. 120 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.64D+00 1.53D-01. 120 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.13D-03 5.28D-03. 83 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.49D-07 4.29D-05. 15 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.52D-11 3.75D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 4.76D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 580 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 428.823 -2.036 237.278 0.024 0.139 100.863 785.199 -11.285 554.962 -0.073 0.477 159.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3416.300S 2018-04-11T12:53:20.000+02:00 -18.79659 -14.04062 -14.01356 -14.01327 -9.93423 -9.93384 -9.93372 -9.92510 -9.92479 -9.92344 -9.92310 -9.89853 -9.89719 -9.89096 -9.89048 -9.88947 -9.88939 -9.88778 -9.88775 -9.88727 -9.88725 -0.97315 -0.85842 -0.85820 -0.80830 -0.76198 -0.74636 -0.70151 -0.67360 -0.66947 -0.65443 -0.65183 -0.64666 -0.60636 -0.57919 -0.57172 -0.52882 -0.52142 -0.50229 -0.48955 -0.46947 -0.45691 -0.44184 -0.42875 -0.42007 -0.41620 -0.40745 -0.40725 -0.39558 -0.38672 -0.37692 -0.36542 -0.36182 -0.36155 -0.35840 -0.35827 -0.35739 -0.35059 -0.34984 -0.33821 -0.33373 -0.32776 -0.32080 -0.30702 -0.30627 -0.28915 -0.27927 -0.26931 -0.24345 -0.22388 -0.22021 -0.21034 -0.18876 -0.16800 -0.13576 -0.07871 -0.03087 -0.01315 0.02346 0.03077 0.04464 0.07393 0.07730 0.07817 0.08392 0.08893 0.09951 0.10056 0.10891 0.11783 0.13411 0.13466 0.13731 0.14305 0.14470 0.14552 0.14927 0.15059 0.15798 0.16382 0.17147 0.18377 0.18910 0.18961 0.19441 0.20114 0.21263 0.21780 0.22120 0.22199 0.23318 0.23674 0.24170 0.24998 0.25536 0.27125 0.27527 0.28160 0.29267 0.30440 0.31597 0.31703 0.31837 0.32320 0.33279 0.33601 0.33807 0.33880 0.34310 0.34564 0.34815 0.35146 0.36201 0.36422 0.36843 0.37120 0.37475 0.38064 0.39149 0.40484 0.41052 0.41482 0.41554 0.41707 0.42119 0.42346 0.43483 0.44273 0.44559 0.45506 0.46081 0.46660 0.46761 0.49072 0.49482 0.49940 0.50145 0.51528 0.52913 0.54127 0.56659 0.57392 0.58104 0.59354 0.59844 0.60408 0.62219 0.62424 0.64591 0.66320 0.67304 0.67748 0.68291 0.69298 0.70531 0.71212 0.74790 0.76540 0.76760 0.79780 0.79846 0.82149 0.83318 0.83759 0.86122 0.87030 0.87846 0.91806 0.92108 0.95238 0.96990 0.98166 1.00913 1.02629 1.02782 1.03318 1.03576 1.05876 1.06149 1.06268 1.08505 1.09349 1.10335 1.10642 1.11304 1.11726 1.13111 1.15163 1.15498 1.15674 1.18739 1.19363 1.21665 1.23198 1.26053 1.27397 1.29170 1.32439 1.35636 1.37452 1.43485 1.45368 1.47712 1.50008 1.55665 1.59549 1.62366 22.27798 22.48328 22.53200 22.53251 22.56687 22.57592 22.57745 22.60496 22.62856 22.65460 22.66901 22.72951 22.76137 22.76444 22.80034 22.82449 22.84824 31.51389 31.56197 31.57334 41.44591 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 N N 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 -0.417692 -0.162618 -0.161546 -0.037728 0.264503 0.270235 0.219535 0.252652 -0.340985 -0.593094 -0.578845 -0.438748 -0.449777 0.437960 0.450447 -0.373754 -0.377068 -0.646735 -0.648001 -0.646699 -0.648530 0.282674 0.310718 0.237690 0.238809 0.234230 0.234828 0.230679 0.214335 0.230397 0.234266 0.234533 0.214036 0.229950 0.214668 0.230737 0.213327 0.235154 0.236052 0.369402 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 N N N C C C C C C C C C C C C C C C C C -0.048290 -0.162618 -0.161546 -0.037728 0.264503 0.270235 0.219535 0.252652 -0.340985 -0.310420 -0.268127 -0.201058 -0.210968 0.437960 0.450447 -0.139524 -0.142239 0.028676 0.034835 0.028656 0.036002 0.00000 -7.33799579e-02 2.02715350e-01 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