Gaussian 09 GINC-KIMIK2075 CBGUSER 000257071 EM64L-G09RevD.01 23-Feb-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 262.2196999999998 0 1 AuxInfo=1/0/N:16,12,11,7,19,17,18,13,14,8,9,15,10,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:38SO1OO1NCCC3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s2s5s6;s9;s7;s8;s8;s3s4s9;s11;s13;s14;s17s18;s7;s7;s9;s11;s11;s12;s12;s12;s13;s14;s16;s16;s16;s17;s18;s5;s5;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21588.inp" -scrdir="/scratch/" chk=000257071.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257071 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 32 16 16 16 14 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 31.9720718 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 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 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 16 16 16 17 17 18 18 19 6 9 10 15 38 15 10 35 36 7 8 10 12 20 21 13 14 11 15 22 16 23 24 25 26 27 17 28 18 29 30 31 32 19 33 19 34 37 1.8358 1.8212 1.2221 1.3766 0.997 1.2051 1.3864 1.0115 1.0085 1.5319 1.5108 1.5455 1.5213 1.1149 1.1162 1.4067 1.4027 1.5296 1.5057 1.1214 1.5262 1.1131 1.1111 1.0974 1.0985 1.0955 1.3958 1.0917 1.3993 1.0914 1.0964 1.0977 1.0975 1.3989 1.0894 1.3966 1.0892 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 15 10 10 35 1 1 1 7 7 8 6 6 6 12 12 20 6 6 13 1 1 1 11 11 15 2 2 5 9 9 9 16 16 23 7 7 7 25 25 26 8 8 17 8 8 18 3 3 4 11 11 11 30 30 31 13 13 19 14 14 19 17 17 18 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 9 38 35 36 36 7 8 10 8 10 10 12 20 21 20 21 21 13 14 14 11 15 22 15 22 22 5 6 6 16 23 24 23 24 24 25 26 27 26 27 27 17 28 28 18 29 29 4 9 9 30 31 32 31 32 32 19 33 33 19 34 34 18 37 37 107.6895 113.4169 118.6155 123.1552 115.6595 113.1772 105.6425 104.9618 112.409 108.8529 111.5629 114.7076 109.8599 107.8204 110.6585 109.5327 103.6415 119.1726 121.6208 119.1737 106.1911 106.5923 110.7381 111.8603 110.7868 110.5125 119.9419 122.4354 117.58 111.2228 110.3139 109.9711 109.6149 109.564 106.0189 110.5889 111.5808 112.8156 107.0442 107.38 107.1483 120.3869 120.4475 119.1643 120.1506 121.2462 118.5989 120.5405 108.3051 131.1482 112.16 111.8852 110.8553 107.4836 107.265 106.9176 120.2188 119.7579 120.0232 120.4405 119.5837 119.9756 119.6092 120.1411 120.2491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 38 38 35 35 36 36 1 1 1 8 8 8 10 10 10 1 1 7 7 10 10 1 1 7 7 8 8 6 6 6 20 20 20 21 21 21 6 6 14 14 6 6 13 13 1 1 1 15 15 15 22 22 22 1 1 11 11 22 22 9 9 9 23 23 23 24 24 24 8 8 28 28 8 8 29 29 13 13 33 33 14 14 34 34 1 1 1 1 1 1 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 6 6 6 9 9 9 15 15 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 8 10 11 15 22 4 9 2 6 2 6 12 20 21 12 20 21 12 20 21 13 14 13 14 13 14 2 5 2 5 2 5 25 26 27 25 26 27 25 26 27 17 28 17 28 18 29 18 29 16 23 24 16 23 24 16 23 24 3 4 3 4 3 4 30 31 32 30 31 32 30 31 32 19 33 19 33 19 34 19 34 18 37 18 37 17 37 17 37 -37.3365 -160.7385 81.2351 173.9062 -66.6818 53.569 6.6943 -172.4902 9.6702 -172.6475 170.6851 -11.6325 -62.1323 63.2549 175.5582 57.4586 -177.1541 -64.8509 -178.4247 -53.0374 59.2659 -144.7579 37.3476 91.3549 -86.5396 -31.2465 150.859 -132.264 50.1155 -10.8155 171.5641 113.8007 -63.8197 177.2773 -63.6908 56.9986 52.3082 171.3402 -67.9704 -61.3453 57.6867 178.3761 -179.3674 0.2151 -1.4208 178.1618 179.5319 0.2959 1.6374 -177.5986 -173.798 64.3479 -52.2424 70.297 -51.5572 -168.1475 -53.4923 -175.3465 68.0632 110.2652 -68.8021 -134.0741 46.8586 -10.1308 170.802 58.8954 -61.9811 178.7692 -178.845 60.2785 -58.9712 -62.8972 176.2262 56.9766 0.295 -179.8076 -179.2929 0.6045 -0.737 179.4428 178.519 -1.3012 0.6229 -179.6637 -179.2742 0.4392 -0.4031 179.8838 179.4164 -0.2967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 203 228 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 38 38 38 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= 12246 NPrTT= 61181 LenC2= 11144 LenP2D= 35504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.41D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00333 0.00367 0.00408 0.00436 0.00448 0.00623 0.01148 0.01485 0.01672 0.01989 0.02035 0.02060 0.02088 0.02108 0.02119 0.02127 0.02161 0.02175 0.02403 0.03356 0.03412 0.03624 0.03922 0.04219 0.04535 0.04815 0.04915 0.05407 0.05479 0.05644 0.05693 0.05798 0.07240 0.07771 0.08218 0.08490 0.08664 0.09661 0.12060 0.12625 0.14577 0.14858 0.15358 0.15676 0.15865 0.15963 0.15989 0.16000 0.16001 0.16007 0.16009 0.16019 0.16051 0.16076 0.17125 0.17944 0.18684 0.19111 0.19456 0.21510 0.21927 0.22007 0.22122 0.22630 0.24290 0.25104 0.25404 0.26133 0.26815 0.29015 0.29531 0.29874 0.30334 0.31235 0.31510 0.31831 0.31978 0.32266 0.32489 0.33301 0.33891 0.33934 0.33953 0.33986 0.34106 0.34135 0.34207 0.34839 0.34902 0.34932 0.34995 0.36286 0.36789 0.41957 0.42426 0.45125 0.45646 0.45710 0.45909 0.46266 0.46631 0.47979 0.48421 0.49009 0.51172 0.88010 0.99994 RFO step: Lambda=-6.03969770D-08. 1 2 0.00103161 0.00000059 0.00000029 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 3.68911 3.62718 2.39931 2.64630 1.88144 2.36272 2.59751 1.92663 1.93197 2.94147 2.92994 2.96084 2.90865 2.08829 2.08984 2.68789 2.68074 2.91571 2.87280 2.08083 2.92102 2.08915 2.08984 2.08838 2.08663 2.08995 2.66690 2.06984 2.67155 2.06886 2.08972 2.08755 2.08710 2.67217 2.07088 2.66801 2.07095 2.07055 1.83203 1.92544 2.06975 2.10733 2.10438 1.94363 1.86083 1.92326 1.93892 1.90178 1.89473 2.01179 1.89754 1.84687 1.93836 1.92076 1.83857 2.06894 2.14624 2.06622 1.85797 1.91355 1.87152 1.95449 1.94691 1.91653 2.13360 2.10821 2.03997 1.95532 1.90141 1.89162 1.91567 1.91912 1.87893 1.91611 1.94743 1.95161 1.88285 1.88659 1.87678 2.10662 2.08722 2.08935 2.10829 2.09405 2.08083 2.14025 1.92849 2.21443 1.94485 1.94276 1.92298 1.89071 1.88222 1.87794 2.10297 2.08425 2.09596 2.10176 2.08460 2.09682 2.08038 2.10141 2.10139 -0.79446 -2.91209 1.31813 2.98151 -1.18424 0.89566 0.08945 -3.04634 -0.02559 3.05930 3.05317 -0.14513 -1.02767 1.16125 3.12874 1.04377 -3.05049 -1.08300 3.13041 -0.96386 1.00364 -2.78122 0.42569 1.38133 -1.69494 -0.70951 2.49740 -2.69802 0.49940 -0.56060 2.63682 1.55326 -1.53250 -3.13065 -1.04416 1.05866 0.98485 3.07135 -1.10901 -1.04417 1.04232 -3.13804 -3.09319 0.04578 -0.01389 3.12508 3.09492 -0.03980 0.01855 -3.11616 -3.03633 1.12396 -0.91578 1.15576 -0.96714 -3.00687 -1.00022 -3.12312 1.12033 1.72676 -1.40872 -2.49818 0.64952 -0.32520 2.82250 1.02131 -1.09140 3.10990 3.13601 1.02330 -1.05859 -1.08335 3.08712 1.00523 0.00105 -3.13953 -3.13792 0.00469 -0.01043 3.13553 3.12434 -0.01289 0.00740 -3.13678 -3.13522 0.00379 -0.00275 3.14143 3.13444 -0.00457 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00005 0.00001 0.00003 0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00021 0.00025 0.00024 0.00025 0.00029 0.00003 0.00012 -0.00003 0.00006 -0.00008 -0.00002 -0.00002 0.00005 0.00009 0.00012 0.00010 0.00012 0.00015 0.00013 0.00006 0.00008 0.00006 0.00015 0.00032 0.00005 0.00022 0.00015 0.00032 0.00014 0.00014 0.00014 0.00009 0.00009 0.00009 0.00011 0.00011 0.00011 0.00004 0.00009 -0.00004 0.00001 0.00004 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 -0.00007 -0.00009 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00004 -0.00001 -0.00002 -0.00004 0.00008 0.00004 0.00000 0.00002 -0.00003 0.00006 -0.00002 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00006 0.00001 -0.00002 -0.00001 -0.00017 -0.00003 -0.00003 -0.00003 0.00008 0.00018 -0.00020 0.00003 0.00011 0.00013 -0.00008 0.00002 0.00009 -0.00007 -0.00005 0.00003 0.00010 -0.00004 -0.00002 -0.00002 -0.00005 0.00004 0.00000 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-0.00009 -0.00046 -0.00027 0.00014 -0.00010 0.00017 -0.00006 0.00000 0.00023 -0.00019 0.00004 3.68908 3.62715 2.39933 2.64631 1.88145 2.36273 2.59747 1.92662 1.93195 2.94143 2.93002 2.96088 2.90865 2.08831 2.08981 2.68795 2.68073 2.91576 2.87281 2.08084 2.92103 2.08914 2.08984 2.08839 2.08664 2.08993 2.66690 2.06982 2.67158 2.06887 2.08972 2.08755 2.08710 2.67217 2.07088 2.66800 2.07095 2.07055 1.83199 1.92538 2.06975 2.10731 2.10437 1.94346 1.86080 1.92324 1.93889 1.90187 1.89490 2.01158 1.89758 1.84698 1.93849 1.92067 1.83860 2.06903 2.14617 2.06617 1.85800 1.91365 1.87148 1.95446 1.94689 1.91648 2.13364 2.10821 2.03993 1.95534 1.90141 1.89161 1.91568 1.91910 1.87894 1.91618 1.94742 1.95153 1.88286 1.88666 1.87673 2.10663 2.08725 2.08930 2.10832 2.09403 2.08082 2.14030 1.92845 2.21442 1.94486 1.94276 1.92299 1.89071 1.88222 1.87793 2.10298 2.08426 2.09595 2.10176 2.08461 2.09681 2.08037 2.10142 2.10139 -0.79364 -2.91111 1.31893 2.98123 -1.18447 0.89541 0.08964 -3.04607 -0.02559 3.05929 3.05278 -0.14552 -1.02879 1.16018 3.12778 1.04249 -3.05173 -1.08413 3.12938 -0.96483 1.00276 -2.78126 0.42625 1.38155 -1.69413 -0.70950 2.49801 -2.69829 0.49913 -0.56105 2.63637 1.55294 -1.53283 -3.13099 -1.04445 1.05824 0.98452 3.07106 -1.10943 -1.04457 1.04198 -3.13852 -3.09290 0.04616 -0.01417 3.12490 3.09474 -0.03979 0.01897 -3.11557 -3.03622 1.12404 -0.91569 1.15574 -0.96718 -3.00692 -1.00015 -3.12307 1.12038 1.72669 -1.40871 -2.49816 0.64962 -0.32526 2.82251 1.02129 -1.09142 3.10988 3.13600 1.02329 -1.05859 -1.08336 3.08711 1.00523 0.00105 -3.13956 -3.13801 0.00456 -0.01071 3.13544 3.12387 -0.01316 0.00753 -3.13688 -3.13505 0.00372 -0.00276 -3.14153 3.13424 -0.00453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.003350 0.001032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.400130e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 16 16 16 17 17 18 18 19 6 9 10 15 38 15 10 35 36 7 8 10 12 20 21 13 14 11 15 22 16 23 24 25 26 27 17 28 18 29 30 31 32 19 33 19 34 37 1.9522 1.9194 1.2697 1.4004 0.9956 1.2503 1.3745 1.0195 1.0224 1.5566 1.5505 1.5668 1.5392 1.1051 1.1059 1.4224 1.4186 1.5429 1.5202 1.1011 1.5457 1.1055 1.1059 1.1051 1.1042 1.106 1.4113 1.0953 1.4137 1.0948 1.1058 1.1047 1.1044 1.4141 1.0959 1.4119 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 15 10 10 35 1 1 1 7 7 8 6 6 6 12 12 20 6 6 13 1 1 1 11 11 15 2 2 5 9 9 9 16 16 23 7 7 7 25 25 26 8 8 17 8 8 18 3 3 4 11 11 11 30 30 31 13 13 19 14 14 19 17 17 18 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 9 38 35 36 36 7 8 10 8 10 10 12 20 21 20 21 21 13 14 14 11 15 22 15 22 22 5 6 6 16 23 24 23 24 24 25 26 27 26 27 27 17 28 28 18 29 29 4 9 9 30 31 32 31 32 32 19 33 33 19 34 34 18 37 37 104.9678 110.3197 118.5877 120.7409 120.5722 111.3619 106.6177 110.1948 111.0918 108.9641 108.5598 115.2669 108.7212 105.8177 111.0596 110.0512 105.3425 118.5417 122.9702 118.3856 106.4538 109.6383 107.2302 111.984 111.5497 109.8092 122.2463 120.7913 116.8814 112.0317 108.943 108.3817 109.7595 109.9576 107.6548 109.7848 111.5797 111.819 107.8793 108.0938 107.5315 120.7002 119.5887 119.7109 120.7958 119.9803 119.2227 122.6271 110.4943 126.8777 111.4318 111.3119 110.1788 108.3296 107.8432 107.598 120.4912 119.4188 120.0899 120.4219 119.4388 120.1388 119.1971 120.4021 120.4006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 6 38 38 35 35 36 36 1 1 1 8 8 8 10 10 10 1 1 7 7 10 10 1 1 7 7 8 8 6 6 6 20 20 20 21 21 21 6 6 14 14 6 6 13 13 1 1 1 15 15 15 22 22 22 1 1 11 11 22 22 9 9 9 23 23 23 24 24 24 8 8 28 28 8 8 29 29 13 13 33 33 14 14 34 1 1 1 1 1 1 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 6 6 6 9 9 9 15 15 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 8 10 11 15 22 4 9 2 6 2 6 12 20 21 12 20 21 12 20 21 13 14 13 14 13 14 2 5 2 5 2 5 25 26 27 25 26 27 25 26 27 17 28 17 28 18 29 18 29 16 23 24 16 23 24 16 23 24 3 4 3 4 3 4 30 31 32 30 31 32 30 31 32 19 33 19 33 19 34 19 34 18 37 18 37 17 37 17 -45.5195 -166.8507 75.523 170.8278 -67.8517 51.3175 5.125 -174.5426 -1.4661 175.2849 174.9338 -8.3151 -58.8812 66.5347 179.2638 59.8037 -174.7804 -62.0513 179.3593 -55.2249 57.5043 -159.3524 24.3903 79.1446 -97.1127 -40.652 143.0907 -154.5854 28.6133 -32.1203 151.0784 88.9955 -87.8058 -179.3733 -59.826 60.6569 56.4279 175.9753 -63.5419 -59.8267 59.7207 -179.7965 -177.2269 2.6228 -0.7957 179.054 177.3258 -2.2802 1.0629 -178.543 -173.969 64.3979 -52.4701 66.2202 -55.4128 -172.2809 -57.3085 -178.9415 64.1904 98.9363 -80.7137 -143.135 37.215 -18.6328 161.7172 58.517 -62.5327 178.1842 179.6802 58.6306 -60.6525 -62.0717 176.8787 57.5956 0.0599 -179.882 -179.7895 0.2685 -0.5977 179.6528 179.0112 -0.7383 0.4238 -179.7245 -179.6346 0.2171 -0.1578 -180.0096 179.59 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.2196999999998 AuxInfo=1/0/N:16,12,11,7,19,17,18,13,14,8,9,15,10,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:38SO1OO1NCCC3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s2s5s6;s9;s7;s8;s8;s3s4s9;s11;s13;s14;s17s18;s7;s7;s9;s11;s11;s12;s12;s12;s13;s14;s16;s16;s16;s17;s18;s5;s5;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.718262 0.000000 3.518085 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4.950691 4.476502 5.536099 5.218365 2.907832 2.204002 3.518049 3.172424 4.332697 3.979329 1.105953 4.646188 3.604398 4.408010 4.856193 5.594787 4.771001 5.658105 2.585380 3.113327 2.516524 4.814429 3.590605 1.789864 1.782721 0.000000 4.550876 2.396878 5.467924 6.502434 3.506968 2.735347 3.269356 2.182056 5.747443 2.567011 7.124803 4.273058 1.095310 3.434944 5.821826 8.300120 2.173386 3.914193 3.441753 4.034040 2.700623 5.721557 7.361851 7.261592 4.933400 4.046307 5.044932 0.000000 2.536455 5.170487 5.860015 6.000053 4.535441 2.831791 3.657047 2.182452 4.280924 4.167618 4.864536 3.411459 3.437609 1.094792 5.327481 6.308590 3.912144 2.169887 3.437070 4.482896 4.306242 4.463365 5.065454 4.397342 4.478938 2.998765 3.186175 4.347753 0.000000 4.537915 7.004201 4.047621 4.139113 6.527088 5.689493 5.375355 6.972624 2.821561 6.315574 2.204841 5.295395 8.203285 7.190874 3.503505 1.105832 9.409395 8.545313 9.570389 4.700441 6.368818 2.621900 3.111742 2.560076 5.477265 6.236545 4.484772 8.335366 6.466237 0.000000 4.628083 6.825930 3.623430 2.929304 5.979515 5.871648 5.901536 7.243261 2.850906 6.104914 2.202462 6.234423 8.415497 7.596648 2.813377 1.104685 9.684653 8.985207 9.946720 5.149429 6.850310 3.194261 2.532551 3.111310 6.580011 7.167813 5.534542 8.450234 6.941574 1.792076 0.000000 4.965592 7.971086 5.065231 4.270247 6.989201 6.528176 6.581866 7.695406 3.515922 7.097824 2.187898 6.538284 9.009809 7.727492 4.103769 1.104446 10.150170 9.034782 10.170314 6.027116 7.635173 3.818547 2.528258 2.511875 6.913650 7.352198 5.618211 9.243572 6.879755 1.786374 1.782659 0.000000 6.230597 4.865975 7.877053 8.687582 5.540776 4.726387 5.291183 3.449833 7.771779 4.888636 8.977505 5.786140 2.170686 3.913365 8.065808 10.293629 1.095863 3.433564 2.180431 6.249155 4.751058 7.773053 9.149286 8.898236 6.440540 5.110479 6.530125 2.492407 5.007958 10.345449 10.582656 11.138268 0.000000 4.949602 6.679097 8.149799 8.310043 6.233606 4.780589 5.541246 3.449180 6.756143 5.883258 7.310165 5.189275 3.914775 2.173144 7.710739 8.764082 3.434273 1.095900 2.179004 6.548653 5.818622 6.898844 7.421329 6.764263 6.107624 4.338483 5.234913 5.010052 2.486867 8.907475 9.417316 9.267501 4.345235 0.000000 4.008854 2.546224 3.845423 3.716896 1.019528 3.443440 4.568172 4.131163 4.588809 2.066382 5.743149 5.957237 4.316812 5.189681 3.789924 6.766186 5.456970 6.169165 6.291027 4.536773 4.715816 5.167926 5.517774 6.379933 6.737237 6.312692 6.175136 3.931759 5.509471 7.221583 6.495900 7.646964 5.925029 7.061064 0.000000 2.487307 3.230073 3.691161 3.108591 1.022353 2.661554 4.045709 3.354703 3.428685 2.090740 4.384820 5.143797 4.077193 4.062139 3.098091 5.635697 5.192658 5.180229 5.670448 4.141712 4.554102 4.190534 4.089239 4.876595 6.076099 5.464747 5.102156 4.127120 4.112832 6.173555 5.586182 6.416776 5.939301 5.919213 1.773397 0.000000 6.399214 6.584204 8.983118 9.445678 6.647530 5.499287 6.186750 3.950630 8.188103 6.175394 9.071348 6.171177 3.446394 3.446372 8.843080 10.505021 2.183628 2.181628 1.095687 7.258340 6.009234 8.259059 9.191315 8.719048 6.947753 5.249505 6.625881 4.346645 4.341440 10.603073 11.004371 11.168317 2.517967 2.516570 7.246832 6.669212 0.000000 4.325912 3.494463 0.995618 2.424781 3.517020 4.129435 4.156198 5.615938 3.276795 3.400739 4.442738 5.383667 6.204992 6.667072 1.980046 4.667865 7.609070 7.991803 8.410853 3.277558 4.554882 3.417147 4.692866 5.354203 5.715385 6.276339 5.427334 5.747529 6.614775 4.811568 4.111752 5.706447 8.202295 8.826141 3.642223 3.892166 9.492622 0.000000 0.6181379 0.2257107 0.2005599 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 61181 LenC2= 11051 LenP2D= 34943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.82D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1221.75871408104 -1221.70274802269 0.055966058351 -1222.06387228573 -0.361124263039 -1222.08914226170 -0.025269975974 -1222.23652734440 -0.147385082704 -1222.24031281709 -0.003785472684 -1222.24065255412 -0.000339737035 -1222.24076555382 -0.000112999704 -1222.24078094638 -0.000015392554 -1222.24071678076 0.000064165621 -1222.24071665772 0.000000123043 -1222.24071734273 -0.000000685015 -1222.24071762222 -0.000000279487 -1222.24071766133 -0.000000039110 -1222.24071766445 -0.000000003121 -1222.24071766451 -0.000000000061 -1222.24071766450 0.000000000008 -1222.24071766454 -0.000000000041 -1222.24071766 18 1.218231950935e+03 -6.247609686123e+03 2.118194943702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16068262e-01 7.37669526e-01 -3.15193293e-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 16 8 8 8 7 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 0.008650171 0.030100534 -0.036439529 -0.014491012 -0.037096939 0.055316368 -0.001195813 -0.002863381 0.031267055 -0.017088672 -0.038278126 -0.058518854 0.000856969 0.003226418 -0.000897780 -0.001074075 -0.014001434 0.009542575 -0.005098853 -0.007695808 0.017625190 0.000884742 -0.003809076 0.000036256 -0.011720875 0.007470487 0.010566080 0.016305055 0.013370827 -0.044850379 -0.001433580 0.005530958 -0.011465354 0.004514923 0.005800415 0.004337581 -0.001093745 -0.006585716 0.003587262 -0.000110798 0.009609106 -0.001729694 0.003615578 0.027994559 0.044835260 -0.007498615 0.001326352 -0.000257426 0.007390773 -0.006554518 0.002451043 0.002064242 0.008630456 -0.002972806 0.010397811 0.001696980 -0.002926299 0.006007952 0.001586255 -0.003446957 -0.001573767 0.002714410 -0.005272693 -0.000966351 -0.007100710 -0.010995135 0.001513021 -0.000123527 0.004476963 0.000480967 -0.002703297 0.002580098 -0.001812355 -0.000076923 0.004953138 0.003559687 0.001331409 -0.000516313 -0.003998415 0.003442911 -0.004972939 -0.001826532 -0.002368779 0.000234097 -0.002875377 -0.001171809 -0.000738545 0.001558980 0.003078598 0.005283372 -0.002196785 -0.004668677 0.000750220 -0.002080873 0.002643811 -0.003586378 0.003070395 -0.003051350 0.000592517 0.001078890 0.004158074 -0.001508841 -0.000556848 -0.008362183 0.004190336 0.000948389 0.009896842 -0.005628480 0.004796111 0.000934246 -0.001474085 0.000998690 0.001968603 -0.004426923 0.058518854 0.013563583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1222.26526047838 -1222.26578186586 -0.000521387486 -1222.26578240204 -0.000000536182 -1222.26578362586 -0.000001223818 -1222.26589994897 -0.000116323114 -1222.26589997143 -0.000000022454 -1222.26589996077 0.000000010657 -1222.26590043560 -0.000000474833 -1222.26590046413 -0.000000028523 -1222.26590046505 -0.000000000925 -1222.26590046516 -0.000000000107 -1222.26590046522 -0.000000000061 -1222.26590046521 0.000000000008 -1222.26590047 13 1.217046778188e+03 -6.170324815007e+03 2.080202166358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.096359 -18.821014 -18.776646 -18.737543 -14.021774 -10.048641 -10.010354 -9.965601 -9.959182 -9.927185 -9.915264 -9.908994 -9.908348 -9.907865 -9.907648 -9.904342 -9.898030 -9.895520 -9.881524 -7.696947 -5.720403 -5.715636 -5.706069 -1.026079 -0.950566 -0.946701 -0.831099 -0.787614 -0.764064 -0.737082 -0.679503 -0.676677 -0.674592 -0.644526 -0.614922 -0.581348 -0.556640 -0.550303 -0.544525 -0.523546 -0.504355 -0.490299 -0.470069 -0.457034 -0.437127 -0.424789 -0.418893 -0.415520 -0.398963 -0.394075 -0.392883 -0.381913 -0.379449 -0.374106 -0.369578 -0.358490 -0.348134 -0.342173 -0.332654 -0.324996 -0.318588 -0.313381 -0.312006 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74109 1.22727 0.97899 1.00682 1.07153 0.90496 1.78810 1.80689 1.79876 0.21297 0.21008 0.21147 0.56105 0.80058 0.69602 0.36379 0.84732 0.64227 1.13251 0.85918 0.97023 0.86665 1.05546 1.20353 1.12145 0.38765 0.35452 0.31594 1.13237 0.85935 0.95307 0.89948 1.25314 1.06117 1.12926 0.49487 0.27638 0.35802 1.13254 0.85913 0.97803 0.84909 1.02681 1.21833 1.12921 0.34180 0.37368 0.31175 1.15913 0.83123 0.82623 0.73323 1.14992 0.99693 0.99409 0.49532 0.21186 0.20123 1.17453 0.81375 0.70805 0.81353 0.83248 0.83236 0.84844 0.08859 0.12396 0.13106 1.17428 0.81417 0.72277 0.64465 0.94393 0.88570 0.83022 0.20775 0.07576 0.09648 1.17441 0.81386 0.75125 0.41062 0.86764 0.88594 0.81876 -0.21666 -0.08755 0.10262 1.17439 0.81400 0.71779 0.74870 0.79160 0.86593 0.94091 0.08045 0.12370 0.21025 1.17459 0.81391 0.78900 0.24564 0.73133 0.89474 0.83093 0.16857 0.11623 0.01280 1.17429 0.81426 0.72210 0.63992 0.85915 0.89716 0.90242 0.05273 0.15367 0.14923 1.17423 0.81434 0.72129 0.70519 0.92739 0.86410 0.91834 0.23337 0.13625 0.20459 1.17438 0.81400 0.75222 0.56480 0.91253 0.89570 0.80822 0.01045 0.20622 0.23960 1.17438 0.81401 0.75148 0.55691 0.93178 0.88043 0.80270 0.07636 0.16789 0.21854 1.17470 0.81390 0.80881 0.22703 0.74166 0.89165 0.78368 0.15639 0.10637 0.05289 1.17424 0.81437 0.72408 0.69353 0.86544 0.92833 0.91266 0.14075 0.22798 0.20494 1.17441 0.81411 0.75449 0.53496 0.92669 0.87968 0.79822 0.07398 0.10268 0.18213 1.17441 0.81411 0.75444 0.53217 0.91297 0.88861 0.80306 -0.01378 0.15658 0.22065 1.17442 0.81416 0.75544 0.53724 0.93608 0.86967 0.79690 0.13153 0.05033 0.17497 0.51193 0.23617 0.50860 0.23370 0.50878 0.19253 0.50918 0.25169 0.51124 0.26352 0.51038 0.27009 0.51009 0.25006 0.51016 0.27646 0.51187 0.20884 0.51400 0.23593 0.51013 0.27832 0.51045 0.25327 0.50987 0.26507 0.51587 0.25644 0.51599 0.25752 0.48825 0.18072 0.47966 0.17973 0.51580 0.25438 0.47016 0.14529 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 S O O O N 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 0.130040 -0.267102 -0.417106 -0.220372 -0.599170 -0.366753 -0.395715 0.479097 -0.467723 0.222253 -0.364923 -0.699101 -0.378118 -0.374490 0.242919 -0.686324 -0.241349 -0.243215 -0.240741 0.251902 0.257700 0.298689 0.239132 0.225247 0.219523 0.239853 0.213387 0.279291 0.250077 0.211547 0.236286 0.225058 0.227689 0.226497 0.331031 0.340610 0.229822 0.384554 0.00000 -1.98288612e-01 6.21605458e-01 -2.44224145e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5040 1.5800 -0.6208 1.7708 -111.9218 -115.9885 -124.6904 -1.1984 -5.6883 1.8058 5.6118 1.5451 -7.1568 -1.1984 -5.6883 1.8058 82.5981 -40.5739 4.6380 -7.2413 6.2136 16.9669 11.8412 -1.3244 -20.6937 5.2672 -4994.2050 -1428.7491 -887.3903 -7.8307 -189.5274 120.1791 103.0138 -84.2773 90.0065 -1054.9000 -1089.2506 -393.5198 -107.0490 -70.9824 18.3324 0 -1222.2659005 6.059E-9 1.149E-5 4.1722104,1.148729,-5.3209394,-0.8909836,-4.2291063,1.3425396 C01 [X(C14H19N1O3S1)] -0.1982886 0.6216055 -0.2442241 @ 0.000000545 -0.000005504 0.000013374 -0.000000355 -0.000011586 0.000011784 0.000003839 0.000019384 0.000007619 -0.000002088 -0.000004184 -0.000024118 0.000018157 0.000020432 -0.000000535 -0.000010988 0.000003101 0.000007902 -0.000019210 -0.000004952 -0.000009219 -0.000006856 0.000013038 -0.000043548 0.000031138 -0.000017071 -0.000008877 -0.000016567 -0.000012261 -0.000024458 -0.000008457 -0.000007295 -0.000011069 0.000003698 -0.000006983 -0.000009196 0.000024482 0.000010119 0.000030763 0.000000789 -0.000003526 0.000026418 -0.000013461 -0.000013946 0.000011715 -0.000003120 -0.000003766 -0.000006799 0.000002658 0.000010433 0.000009850 0.000008521 0.000001654 -0.000001498 -0.000001759 0.000004405 0.000003285 -0.000020541 -0.000007260 -0.000007925 -0.000009213 0.000011545 0.000004435 -0.000004614 -0.000007836 0.000004385 0.000003610 -0.000003435 -0.000002830 -0.000001366 -0.000000828 -0.000002491 -0.000006827 -0.000001259 0.000007293 0.000000791 0.000005875 -0.000003785 0.000002160 -0.000012421 -0.000001177 0.000007531 0.000008863 0.000003095 -0.000003460 0.000015812 0.000016880 -0.000004909 -0.000008110 -0.000009215 0.000001560 -0.000006494 -0.000010625 -0.000003064 -0.000007731 -0.000007894 0.000003208 0.000010285 0.000009568 0.000002171 0.000007530 0.000010106 0.000009998 0.000005665 -0.000003355 0.000002458 -0.000007886 0.000008236 0.000001675 0.000014551 0.000017874 0.000007867 -0.000008359 -0.000015970 262.2196999999998 AuxInfo=1/0/N:16,12,11,7,19,17,18,13,14,8,9,15,10,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:38SO1OO1NCCC3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s2s5s6;s9;s7;s8;s8;s3s4s9;s11;s13;s14;s17s18;s7;s7;s9;s11;s11;s12;s12;s12;s13;s14;s16;s16;s16;s17;s18;s5;s5;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000257071 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H19NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.2196999999998 0 1 AuxInfo=1/0/N:16,12,11,7,19,17,18,13,14,8,9,15,10,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:38SO1OO1NCCC3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s2s5s6;s9;s7;s8;s8;s3s4s9;s11;s13;s14;s17s18;s7;s7;s9;s11;s11;s12;s12;s12;s13;s14;s16;s16;s16;s17;s18;s5;s5;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13244.inp" -scrdir="/scratch/" chk=000257071-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 000257071 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 32 16 16 16 14 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 31.9720718 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 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 0 2 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 (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| 0.000248 0.000079 0.112624 0.028042 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.778823e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1650.8099797403 236 544 236 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 38 38 38 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 0 262.2196999999998 AuxInfo=1/0/N:16,12,11,7,19,17,18,13,14,8,9,15,10,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:38SO1OO1NCCC3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s2s5s6;s9;s7;s8;s8;s3s4s9;s11;s13;s14;s17s18;s7;s7;s9;s11;s11;s12;s12;s12;s13;s14;s16;s16;s16;s17;s18;s5;s5;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.063549 0.000000 3.574567 3.438950 0.000000 3.490789 4.715412 2.326430 0.000000 3.018017 2.315974 3.449415 3.409588 0.000000 1.952193 2.470553 3.503815 4.344953 2.508341 0.000000 2.906486 2.837176 3.418628 4.939934 3.753387 1.556558 0.000000 2.818903 3.261795 5.044472 5.683386 3.273771 1.550459 2.561986 0.000000 1.919422 4.529154 2.400577 2.481046 3.786211 3.070962 3.295868 4.401250 0.000000 2.894436 1.269659 3.144546 3.952246 1.374541 1.566808 2.542220 2.530861 3.629114 0.000000 2.782529 6.027716 3.669997 2.979931 4.974111 4.409069 4.692656 5.540955 1.542928 5.046481 0.000000 3.343745 4.349261 4.515543 5.887443 5.057547 2.614810 1.539189 3.112196 3.748476 3.958669 4.819750 0.000000 4.148510 3.151670 5.792098 6.615904 3.710445 2.556260 3.282099 1.422370 5.608424 2.897852 6.855543 3.984131 0.000000 3.026428 4.655863 5.998427 6.337540 4.284391 2.609641 3.501853 1.418589 4.811394 3.795848 5.633023 3.486379 2.440088 0.000000 2.820741 4.082233 1.400362 1.250295 3.258802 3.490324 3.824911 4.950265 1.520220 3.355435 2.539258 4.724740 5.927476 5.654739 0.000000 4.218722 6.937717 3.985572 3.463617 6.108013 5.613915 5.602556 6.877865 2.561099 6.126356 1.545738 5.686433 8.140527 7.062029 3.107646 0.000000 5.240222 4.482890 7.193989 7.910177 4.919311 3.865881 4.534792 2.462616 6.851529 4.266823 7.992480 4.947155 1.411263 2.817551 7.265077 9.340357 0.000000 4.408255 5.643071 7.363239 7.679970 5.364743 3.903798 4.700155 2.462632 6.219088 4.921504 6.975488 4.561533 2.818923 1.413724 7.046278 8.420533 2.437347 0.000000 5.354721 5.581560 7.889628 8.385802 5.638625 4.403729 5.132403 2.854952 7.120104 5.119899 8.053400 5.202008 2.452829 2.452206 7.758014 9.473152 1.414053 1.411852 0.000000 3.124437 2.898630 2.505583 4.336007 3.816259 2.179050 1.105078 3.507196 2.850846 2.716692 4.308079 2.193790 4.217958 4.462066 3.151127 4.981412 5.539082 5.730719 6.192289 0.000000 3.860882 2.517498 3.990300 5.691178 4.048062 2.141098 1.105894 2.760217 4.319043 2.690213 5.763138 2.181588 2.969607 3.888820 4.628040 6.628629 4.179019 4.878599 5.006746 1.758097 0.000000 2.479671 4.547451 2.429066 3.321180 4.357785 3.121687 2.805183 4.477131 1.101129 3.856182 2.200273 3.060677 5.626930 4.942578 2.158269 2.811337 6.879396 6.335820 7.191540 2.228608 3.827792 0.000000 2.966280 6.266750 4.079865 2.719328 4.826538 4.742041 5.328287 5.778574 2.170321 5.194385 1.105530 5.606078 7.072899 5.825891 2.740888 2.183333 8.168889 7.118943 8.197222 5.008374 6.363685 3.098813 0.000000 2.840265 6.498323 4.500456 4.010687 5.514038 4.545893 4.779654 5.459127 2.163282 5.472860 1.105895 4.575633 6.845765 5.298590 3.475046 2.186149 7.862826 6.563990 7.750791 4.590595 5.884159 2.546869 1.785156 0.000000 4.333145 4.884465 4.868111 6.511216 5.900998 3.554510 2.177600 4.103139 4.390731 4.719684 5.429911 1.105126 4.785660 4.528269 5.288182 6.052825 5.708563 5.500341 6.033153 2.509302 2.515925 3.503385 6.324819 5.208051 0.000000 3.738796 4.721601 5.447434 6.669096 5.400956 2.897127 2.199667 2.799967 4.566300 4.317420 5.560470 1.104195 3.554653 2.915828 5.575812 6.565387 4.258555 3.748248 4.352200 3.117253 2.541856 4.023646 6.253346 5.190324 1.786009 0.000000 2.917731 4.950691 4.476503 5.536099 5.218365 2.907833 2.204002 3.518049 3.172425 4.332697 3.979330 1.105953 4.646189 3.604397 4.408011 4.856194 5.594787 4.771001 5.658105 2.585380 3.113327 2.516524 4.814430 3.590605 1.789864 1.782721 0.000000 4.550876 2.396878 5.467924 6.502434 3.506968 2.735347 3.269357 2.182056 5.747443 2.567011 7.124803 4.273058 1.095310 3.434944 5.821826 8.300120 2.173386 3.914193 3.441753 4.034041 2.700624 5.721557 7.361851 7.261591 4.933401 4.046307 5.044932 0.000000 2.536455 5.170487 5.860015 6.000053 4.535441 2.831791 3.657047 2.182452 4.280924 4.167618 4.864536 3.411459 3.437609 1.094792 5.327481 6.308590 3.912144 2.169887 3.437070 4.482896 4.306242 4.463364 5.065454 4.397341 4.478938 2.998765 3.186174 4.347754 0.000000 4.537915 7.004201 4.047621 4.139113 6.527088 5.689494 5.375355 6.972623 2.821561 6.315574 2.204840 5.295395 8.203286 7.190874 3.503505 1.105831 9.409395 8.545313 9.570389 4.700441 6.368817 2.621901 3.111743 2.560077 5.477265 6.236545 4.484773 8.335366 6.466237 0.000000 4.628082 6.825929 3.623429 2.929304 5.979515 5.871648 5.901536 7.243261 2.850906 6.104914 2.202461 6.234422 8.415497 7.596648 2.813376 1.104685 9.684653 8.985207 9.946720 5.149429 6.850309 3.194260 2.532551 3.111310 6.580010 7.167813 5.534542 8.450234 6.941574 1.792076 0.000000 4.965591 7.971086 5.065231 4.270248 6.989201 6.528176 6.581866 7.695405 3.515922 7.097824 2.187898 6.538284 9.009810 7.727491 4.103770 1.104446 10.150171 9.034782 10.170314 6.027116 7.635173 3.818547 2.528258 2.511875 6.913650 7.352198 5.618211 9.243572 6.879755 1.786374 1.782660 0.000000 6.230597 4.865975 7.877053 8.687582 5.540776 4.726386 5.291183 3.449833 7.771778 4.888635 8.977505 5.786140 2.170685 3.913365 8.065808 10.293629 1.095863 3.433564 2.180431 6.249155 4.751058 7.773053 9.149286 8.898235 6.440541 5.110480 6.530125 2.492407 5.007958 10.345449 10.582655 11.138268 0.000000 4.949603 6.679097 8.149799 8.310043 6.233605 4.780588 5.541246 3.449180 6.756143 5.883257 7.310165 5.189275 3.914775 2.173144 7.710739 8.764082 3.434273 1.095900 2.179004 6.548653 5.818622 6.898844 7.421329 6.764263 6.107624 4.338483 5.234912 5.010052 2.486867 8.907475 9.417315 9.267500 4.345235 0.000000 4.008854 2.546224 3.845423 3.716895 1.019528 3.443439 4.568173 4.131163 4.588809 2.066383 5.743148 5.957236 4.316812 5.189681 3.789924 6.766186 5.456970 6.169165 6.291027 4.536774 4.715816 5.167925 5.517774 6.379932 6.737237 6.312692 6.175136 3.931758 5.509472 7.221583 6.495900 7.646964 5.925028 7.061064 0.000000 2.487307 3.230074 3.691160 3.108590 1.022353 2.661554 4.045709 3.354703 3.428684 2.090740 4.384819 5.143796 4.077194 4.062139 3.098091 5.635697 5.192659 5.180229 5.670448 4.141712 4.554102 4.190533 4.089239 4.876594 6.076099 5.464748 5.102156 4.127120 4.112833 6.173554 5.586181 6.416776 5.939301 5.919213 1.773397 0.000000 6.399215 6.584204 8.983119 9.445678 6.647531 5.499287 6.186750 3.950631 8.188103 6.175393 9.071349 6.171177 3.446394 3.446373 8.843081 10.505022 2.183628 2.181629 1.095687 7.258340 6.009235 8.259059 9.191315 8.719048 6.947754 5.249505 6.625881 4.346645 4.341441 10.603073 11.004371 11.168317 2.517967 2.516570 7.246832 6.669212 0.000000 4.325912 3.494463 0.995618 2.424780 3.517020 4.129435 4.156198 5.615937 3.276795 3.400739 4.442738 5.383668 6.204992 6.667072 1.980046 4.667865 7.609071 7.991804 8.410854 3.277558 4.554882 3.417148 4.692865 5.354203 5.715385 6.276339 5.427335 5.747529 6.614775 4.811568 4.111751 5.706447 8.202295 8.826141 3.642222 3.892166 9.492622 0.000000 C14H19NO3S 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 0 262.2196999999998 AuxInfo=1/0/N:16,12,11,7,19,17,18,13,14,8,9,15,10,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:38SO1OO1NCCC3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s1;s2s5s6;s9;s7;s8;s8;s3s4s9;s11;s13;s14;s17s18;s7;s7;s9;s11;s11;s12;s12;s12;s13;s14;s16;s16;s16;s17;s18;s5;s5;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6181379 0.2257107 0.2005599 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= 12246 NPrTT= 61181 LenC2= 11051 LenP2D= 34943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.82D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1221.78587720579 -1221.43183264034 0.354044565444 -1221.99844229574 -0.566609655395 -1221.97909527425 0.019347021488 -1222.21045626786 -0.231360993616 -1222.25949071382 -0.049034445951 -1222.26485034311 -0.005359629296 -1222.26579692685 -0.000946583741 -1222.26598181654 -0.000184889690 -1222.26598624304 -0.000004426493 -1222.26602978931 -0.000043546276 -1222.26602942470 0.000000364615 -1222.26603026027 -0.000000835571 -1222.26603043693 -0.000000176664 -1222.26603050250 -0.000000065564 -1222.26603050961 -0.000000007109 -1222.26603050975 -0.000000000141 -1222.26603050975 -0.000000000002 -1222.26603050976 -0.000000000012 -1222.26603051 19 1.217046236381e+03 -6.170324145836e+03 2.080201899206e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729700. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.43D+02 6.29D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 8.87D+01 2.54D+00. 114 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 4.80D-01 5.79D-02. 114 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.80D-04 1.04D-03. 77 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 3.63D-08 2.14D-05. 9 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 4.45D-12 1.47D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 9.01D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 545 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.387 -1.305 174.422 -0.729 11.997 139.379 379.880 -5.722 341.386 -14.856 60.660 279.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3412.100S 2018-02-23T11:43:03.000+01:00 -88.09638 -18.82102 -18.77664 -18.73755 -14.02179 -10.04863 -10.01036 -9.96562 -9.95918 -9.92720 -9.91526 -9.90900 -9.90835 -9.90787 -9.90765 -9.90435 -9.89803 -9.89552 -9.88151 -7.69696 -5.72042 -5.71565 -5.70608 -1.02608 -0.95057 -0.94670 -0.83111 -0.78762 -0.76407 -0.73708 -0.67951 -0.67668 -0.67459 -0.64452 -0.61492 -0.58135 -0.55664 -0.55031 -0.54453 -0.52354 -0.50436 -0.49031 -0.47006 -0.45704 -0.43713 -0.42479 -0.41889 -0.41552 -0.39896 -0.39408 -0.39289 -0.38191 -0.37945 -0.37410 -0.36958 -0.35849 -0.34813 -0.34218 -0.33265 -0.32500 -0.31859 -0.31338 -0.31201 -0.30779 -0.30680 -0.30158 -0.28969 -0.28643 -0.27221 -0.24654 -0.23335 -0.22924 -0.22685 -0.22056 -0.19817 -0.07846 -0.04511 -0.04286 -0.03759 0.00200 0.01340 0.03179 0.06793 0.08283 0.08828 0.09395 0.10080 0.10800 0.11304 0.11898 0.12919 0.13098 0.13438 0.13821 0.14475 0.15016 0.15346 0.15480 0.16108 0.16735 0.17484 0.17745 0.18509 0.18768 0.19196 0.20003 0.20503 0.21183 0.21880 0.22255 0.22909 0.24807 0.25186 0.26555 0.26581 0.26727 0.27654 0.28175 0.28904 0.29363 0.30069 0.30507 0.31345 0.31781 0.33048 0.33189 0.34256 0.35533 0.35695 0.36885 0.37732 0.37931 0.38440 0.39680 0.40328 0.40553 0.41268 0.42043 0.42443 0.43425 0.44515 0.44735 0.45971 0.47279 0.47537 0.48284 0.48328 0.49290 0.50704 0.51250 0.54378 0.55511 0.55759 0.56615 0.59256 0.59619 0.60618 0.61029 0.61740 0.62512 0.64043 0.66809 0.67715 0.68947 0.70974 0.71883 0.72558 0.74566 0.75891 0.80563 0.81080 0.81991 0.83680 0.84092 0.85571 0.86947 0.89205 0.90843 0.90917 0.93642 0.94149 0.95789 0.96629 0.97655 0.99034 0.99628 1.00035 1.02216 1.05279 1.07669 1.08158 1.08584 1.08936 1.12033 1.12995 1.13363 1.14865 1.16860 1.18351 1.19309 1.21243 1.22999 1.26690 1.29487 1.31397 1.35514 1.38588 1.41777 1.45208 1.54302 1.64910 1.72098 1.76412 5.18249 5.23629 5.35706 7.50187 22.31148 22.38466 22.49716 22.52549 22.55765 22.56224 22.59075 22.61830 22.63865 22.64273 22.67296 22.68580 22.70186 22.78079 31.47652 41.46332 41.53996 41.58489 191.75488 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 S O O O N 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 0.130059 -0.267113 -0.417151 -0.220464 -0.599176 -0.367286 -0.395467 0.479112 -0.467785 0.222290 -0.364963 -0.699063 -0.378260 -0.374346 0.243259 -0.686374 -0.241360 -0.243249 -0.240724 0.251910 0.257688 0.298680 0.239126 0.225266 0.219506 0.239843 0.213383 0.279333 0.250078 0.211566 0.236294 0.225072 0.227692 0.226521 0.331055 0.340675 0.229830 0.384542 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 S O O O N C C C C C C C C C C C C C C 0.130059 -0.267113 -0.032609 -0.220464 0.072554 -0.367286 0.114132 0.479112 -0.169105 0.222290 0.099429 -0.026330 -0.098927 -0.124269 0.243259 -0.013442 -0.013668 -0.016728 -0.010894 0.00000 2.22254631e-01 -6.52367842e-01 -1.00523499e-01 2.39386651e+02 -1.30507085e+00 1.74422097e+02 -7.29405339e-01 1.19973450e+01 1.39379348e+02 -8.2008 -0.0013 -0.0007 0.0009 9.5408 12.0154 32.6693 42.2159 46.9654 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5922 42.1170 46.9324 62.4307 68.2802 80.5569 86.0861 100.6944 128.8345 140.1171 159.3962 177.5611 195.1007 203.9227 221.8758 237.5874 270.3913 279.2186 290.1434 322.2251 354.1249 368.8846 403.3279 404.5579 446.9677 455.3289 509.9155 557.9880 574.2732 582.8945 597.4179 613.5463 616.9597 631.2567 665.1151 708.2389 710.2974 745.9283 753.7222 769.3885 774.4404 835.1660 856.2735 862.0537 890.2832 923.5327 926.2250 960.2820 987.1102 989.2301 1001.7510 1030.7909 1032.5093 1042.6141 1061.6205 1083.9168 1085.6101 1095.6526 1097.6310 1106.5524 1123.4468 1174.7084 1181.6198 1186.1608 1205.1146 1233.1042 1266.2027 1269.3715 1324.7170 1328.9147 1331.9882 1340.5075 1355.2703 1374.4570 1392.0734 1396.0684 1432.2375 1465.1692 1469.7481 1477.0114 1479.2513 1481.0573 1486.7609 1489.3892 1556.8696 1586.0813 1608.0229 1620.7201 1658.6150 2981.4944 2983.6523 3006.8327 3011.3696 3057.0097 3057.7979 3075.1041 3076.5812 3085.2493 3087.1866 3090.6725 3124.2279 3132.8104 3145.1214 3152.3020 3164.9641 3476.6449 3518.3540 3644.3307 3.9324 5.4052 5.6661 6.1897 4.9486 3.6275 3.6543 2.5663 5.4429 3.0644 4.5833 2.2708 2.3120 1.6308 2.5830 3.4936 2.3863 3.7797 3.1113 3.2496 6.3606 3.6691 3.3990 5.1478 3.7275 3.4681 3.2129 1.7256 2.7915 3.2464 2.2353 2.0589 1.7974 2.5101 2.1661 1.8417 4.5071 2.7301 1.6964 2.3173 1.9348 1.9736 1.8962 1.2462 3.1458 2.0519 1.6004 2.6479 1.4461 4.8990 1.3241 2.4432 2.4045 2.1867 1.8343 1.9276 2.8199 1.9418 1.7089 1.6865 2.1060 1.0549 1.4184 2.5215 1.1352 1.4678 1.2234 1.2801 1.8267 2.1631 1.4254 1.3755 1.6462 6.3494 1.2145 1.2041 2.2602 1.0733 1.0417 1.2355 1.0529 1.5873 1.0491 1.0842 1.5468 5.7115 5.8256 3.6811 7.5865 1.0362 1.0358 1.0601 1.0616 1.0991 1.0990 1.0993 1.0917 1.0975 1.0997 1.1001 1.0846 1.0880 1.0922 1.0957 1.1015 1.0471 1.0642 1.1021 0.0023 0.0056 0.0074 0.0142 0.0136 0.0139 0.0160 0.0153 0.0532 0.0354 0.0686 0.0422 0.0519 0.0400 0.0749 0.1162 0.1028 0.1736 0.1543 0.1988 0.4700 0.2942 0.3258 0.4964 0.4387 0.4236 0.4922 0.3165 0.5424 0.6499 0.4700 0.4567 0.4031 0.5893 0.5646 0.5443 1.3398 0.8950 0.5678 0.8082 0.6837 0.8110 0.8191 0.5456 1.4691 1.0311 0.8089 1.4386 0.8302 2.8245 0.7829 1.5295 1.5103 1.4005 1.2180 1.3343 1.9581 1.3734 1.2131 1.2167 1.5661 0.8577 1.1668 2.0903 0.9713 1.3150 1.1556 1.2153 1.8887 2.2508 1.4900 1.4563 1.7815 7.0672 1.3867 1.3827 2.7317 1.3575 1.3257 1.5880 1.3574 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