Gaussian 09 GINC-KIMIK2077 CBGUSER 000198628 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.2083999999998 0 1 AuxInfo=1/0/N:11,12,18,19,15,13,16,8,9,14,10,17,7,6,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:36SOOO1ONCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s3s4s6;s6;s5;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27000.inp" -scrdir="/scratch/" chk=000198628.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 000198628 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 32 16 16 16 16 14 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 31.9720718 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 15 15 16 18 18 18 19 19 19 5 6 7 10 14 17 17 19 17 18 8 11 12 9 20 21 10 13 14 22 23 24 25 26 27 15 28 16 16 29 30 31 32 33 34 35 36 1.6603 1.6915 1.5107 1.3679 1.4033 1.3948 1.2072 1.4402 1.408 1.4774 1.5577 1.5183 1.5183 1.4973 1.1053 1.1051 1.424 1.3821 1.3956 1.0996 1.0942 1.0986 1.094 1.0992 1.0996 1.4106 1.0875 1.4067 1.3926 1.0883 1.0895 1.1032 1.1032 1.1085 1.0935 1.0992 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 14 1 1 1 17 2 2 2 8 8 11 7 7 7 9 9 20 8 8 10 2 2 9 7 7 7 22 22 23 7 7 7 25 25 26 9 9 15 3 3 10 13 13 16 14 14 15 3 3 4 6 6 6 31 31 32 5 5 5 34 34 35 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 6 10 17 19 17 18 18 8 11 12 11 12 12 9 20 21 20 21 21 10 13 13 9 14 14 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 10 16 16 16 29 29 15 30 30 4 6 6 31 32 33 32 33 33 34 35 36 35 36 36 110.8536 107.9947 116.4834 115.0301 120.1331 120.9545 118.0482 105.9613 104.2802 104.3822 113.6577 113.5529 113.7387 104.0291 111.7618 111.8325 111.5937 111.6529 106.1118 108.417 131.1869 120.3958 113.5831 126.2325 120.1841 110.8602 112.0615 111.3943 107.9132 106.0003 108.3552 112.1549 110.9761 111.2291 107.9545 108.3476 105.916 118.931 121.0006 120.0682 122.4753 117.9189 119.3604 121.2309 119.1763 119.5922 119.8938 118.8167 121.2877 125.6455 107.0543 127.1923 109.991 111.6864 110.4089 109.0344 108.0055 107.61 111.5734 102.76 110.1915 110.4054 111.3007 110.3049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 10 10 10 7 7 17 17 14 14 1 1 1 1 1 18 18 1 1 1 17 17 17 2 2 2 11 11 11 12 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 11 11 11 7 7 20 20 21 21 8 8 13 13 8 8 10 10 2 2 9 9 9 9 28 28 3 3 10 10 13 13 29 29 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 5 6 6 7 7 7 10 10 14 14 17 17 19 19 19 17 17 17 17 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 17 18 8 11 12 9 14 10 16 4 6 34 35 36 3 4 3 4 31 32 33 31 32 33 9 20 21 9 20 21 9 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 13 10 13 10 13 2 14 2 14 15 28 15 28 3 16 3 16 16 29 16 29 15 30 15 30 14 30 14 30 -86.0131 -85.5445 83.6058 1.2453 121.475 -118.914 -1.0687 179.1063 -79.2672 106.4662 -3.7423 179.8191 -52.0317 -170.3233 72.1357 -4.5114 179.1217 -173.9724 9.6608 41.963 -79.2454 161.0617 -148.6667 90.1249 -29.568 -0.9654 -121.5089 119.6863 -114.8812 124.5753 5.7705 113.02 -7.5235 -126.3283 54.6197 175.2564 -63.162 169.5362 -69.8271 51.7545 -58.4552 62.1815 -176.2369 -176.8962 -56.0614 61.5843 68.1769 -170.9883 -53.3426 -63.8826 56.9522 174.5979 0.3848 -179.4026 121.0413 -58.7461 -120.3875 59.8251 0.4228 -179.7405 -179.7627 0.074 179.6525 -0.224 -0.1137 -179.9902 5.9778 -179.8351 -173.8366 0.3504 -0.2779 -179.9784 179.5997 -0.1007 173.7165 -5.8041 -0.7345 179.7449 0.7067 -179.7848 -179.594 -0.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 216 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 10248 LenP2D= 32196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.70D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00178 0.00508 0.00520 0.00801 0.01151 0.01157 0.01447 0.01570 0.01601 0.01681 0.01961 0.02023 0.02042 0.02068 0.02084 0.02110 0.02142 0.02186 0.03456 0.03952 0.04551 0.05551 0.05701 0.05710 0.05737 0.05764 0.05838 0.07175 0.07452 0.07639 0.08050 0.09090 0.09288 0.09862 0.10714 0.13880 0.15436 0.15569 0.15941 0.15975 0.15996 0.16000 0.16000 0.16007 0.16010 0.16020 0.16027 0.16071 0.16098 0.16403 0.16552 0.18298 0.18534 0.22017 0.22383 0.23565 0.24397 0.24880 0.24903 0.24957 0.25077 0.25308 0.25874 0.27570 0.29526 0.29823 0.30345 0.30509 0.32104 0.32620 0.32853 0.33008 0.33130 0.33329 0.33348 0.33386 0.33737 0.33759 0.33797 0.33845 0.33923 0.34345 0.34394 0.34477 0.34502 0.34870 0.35033 0.35101 0.35305 0.37565 0.40063 0.41525 0.43837 0.44732 0.45599 0.45890 0.46261 0.48122 0.49052 0.50829 0.97625 RFO step: Lambda=-3.19430018D-08. 1 2 0.00102064 0.00000062 0.00000113 0.00000103 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 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 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 3.46457 3.34354 2.90906 2.63372 2.69580 2.65360 2.36381 2.79300 2.65710 2.80551 2.96224 2.89232 2.90662 2.87640 2.08729 2.09248 2.67326 2.65485 2.65929 2.08570 2.08916 2.08539 2.09007 2.08440 2.08633 2.68268 2.07017 2.66408 2.67273 2.06846 2.06811 2.07917 2.08791 2.08407 2.09142 2.08545 2.09161 1.83289 1.85901 2.04972 1.99293 2.15769 2.10037 2.02215 1.82148 1.85040 1.84827 1.99444 1.95719 1.97507 1.80796 1.93659 1.93457 1.96989 1.93471 1.88068 1.88304 2.29756 2.10151 1.98890 2.18748 2.10676 1.92969 1.92446 1.93137 1.89166 1.88970 1.89592 1.92639 1.92479 1.93121 1.89807 1.89793 1.88450 2.07613 2.10716 2.09988 2.12647 2.07387 2.08039 2.10308 2.09567 2.08442 2.09827 2.06892 2.11598 2.18795 1.94319 2.15122 1.88871 1.93705 1.91632 1.91975 1.91677 1.88540 1.95514 1.81964 1.94479 1.91631 1.91726 1.90813 -1.38988 -1.49856 1.55664 0.31906 2.43088 -1.74946 -0.19801 2.95405 -1.10001 2.11743 -0.15320 3.03128 -0.91444 -2.98557 1.24140 -0.10460 3.07882 3.11984 0.02007 0.23046 -1.87755 2.32240 -2.99106 1.18412 -0.89912 -0.31857 -2.43701 1.75727 -2.33162 1.83312 -0.25578 1.67409 -0.44435 -2.53326 1.06115 -3.13045 -1.03247 3.05725 -1.13435 0.96363 -0.95728 1.13430 -3.05090 -3.09776 -1.00009 1.08378 1.20928 -2.97624 -0.89237 -1.07806 1.01960 3.10347 0.21546 -2.97723 2.31136 -0.88132 -1.86028 1.23022 -0.01568 3.11598 -3.11300 0.01866 -3.08848 0.04883 -0.00327 3.13404 0.04067 3.10614 -3.08980 -0.02433 -0.00603 3.14051 3.13982 0.00318 3.08269 -0.06305 0.01491 -3.13083 0.00018 -3.13715 3.13685 -0.00047 -0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00003 0.00003 -0.00001 -0.00001 0.00005 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00004 0.00006 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00018 0.00017 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0.00100 0.00087 0.00115 0.00108 0.00095 -0.00046 -0.00051 -0.00052 -0.00038 -0.00043 -0.00044 -0.00046 -0.00051 -0.00052 -0.00016 -0.00022 -0.00004 -0.00029 -0.00035 -0.00017 -0.00016 -0.00022 -0.00004 -0.00074 -0.00055 -0.00067 -0.00049 -0.00056 -0.00038 0.00006 0.00016 -0.00010 0.00000 -0.00017 -0.00021 0.00004 -0.00001 -0.00009 0.00011 -0.00021 0.00000 -0.00008 0.00008 -0.00004 0.00012 0.00015 0.00025 -0.00004 0.00006 0.00008 -0.00002 -0.00008 -0.00018 -0.00003 -0.00007 -0.00005 0.00001 -0.00008 -0.00004 -0.00001 -0.00004 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00005 0.00003 -0.00007 0.00005 -0.00001 0.00002 0.00003 -0.00001 -0.00007 -0.00002 -0.00001 0.00004 -0.00006 0.00007 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00006 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0.00003 0.00004 0.00005 -0.00005 -0.00002 -0.00001 0.00006 -0.00009 -0.00007 0.00003 -0.00005 -0.00001 0.00022 0.00016 0.00008 0.00003 0.00009 -0.00006 0.00000 -0.00008 0.00003 0.00005 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00005 -0.00003 0.00004 -0.00002 0.00003 -0.00003 0.00010 0.00001 0.00004 0.00013 0.00004 -0.00012 0.00016 -0.00001 0.00002 -0.00008 0.00000 -0.00007 0.00004 0.00000 -0.00008 -0.00003 -0.00008 0.00015 0.00012 -0.00012 0.00002 0.00005 -0.00007 0.00002 -0.00014 -0.00006 0.00003 0.00004 0.00009 0.00005 -0.00009 0.00001 -0.00006 0.00002 0.00000 0.00013 -0.00001 -0.00002 0.00003 0.00004 0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00003 -0.00009 0.00006 0.00002 0.00002 -0.00005 -0.00014 -0.00017 -0.00001 0.00005 0.00010 0.00018 0.00002 -0.00001 0.00005 0.00006 -0.00009 -0.00003 0.00022 0.00017 0.00072 -0.00108 -0.00110 -0.00117 0.00051 0.00054 0.00038 0.00019 0.00002 0.00010 -0.00058 -0.00065 -0.00064 0.00053 0.00060 -0.00001 0.00006 -0.00224 -0.00210 -0.00221 -0.00171 -0.00158 -0.00168 0.00122 0.00124 0.00111 0.00117 0.00119 0.00106 0.00134 0.00135 0.00122 -0.00113 -0.00121 -0.00117 -0.00098 -0.00106 -0.00102 -0.00111 -0.00119 -0.00115 -0.00049 -0.00053 -0.00040 -0.00069 -0.00073 -0.00060 -0.00053 -0.00056 -0.00043 -0.00096 -0.00072 -0.00096 -0.00072 -0.00085 -0.00061 0.00030 0.00027 0.00010 0.00007 -0.00026 -0.00023 0.00001 0.00004 -0.00028 -0.00009 -0.00025 -0.00006 -0.00009 0.00005 -0.00012 0.00002 0.00017 0.00025 -0.00002 0.00007 0.00009 0.00000 -0.00004 -0.00013 3.46452 3.34351 2.90905 2.63378 2.69571 2.65353 2.36384 2.79295 2.65710 2.80573 2.96240 2.89240 2.90665 2.87649 2.08723 2.09248 2.67317 2.65488 2.65934 2.08568 2.08917 2.08538 2.09009 2.08438 2.08630 2.68269 2.07017 2.66408 2.67273 2.06846 2.06813 2.07917 2.08786 2.08404 2.09145 2.08543 2.09164 1.83285 1.85911 2.04972 1.99297 2.15782 2.10040 2.02202 1.82164 1.85039 1.84829 1.99436 1.95720 1.97501 1.80800 1.93658 1.93449 1.96986 1.93462 1.88082 1.88316 2.29743 2.10153 1.98895 2.18741 2.10677 1.92955 1.92440 1.93140 1.89170 1.88979 1.89597 1.92629 1.92480 1.93115 1.89808 1.89793 1.88464 2.07612 2.10714 2.09992 2.12651 2.07389 2.08035 2.10307 2.09568 2.08443 2.09830 2.06884 2.11604 2.18797 1.94321 2.15117 1.88857 1.93688 1.91631 1.91980 1.91687 1.88557 1.95516 1.81962 1.94485 1.91637 1.91717 1.90810 -1.38966 -1.49839 1.55737 0.31797 2.42978 -1.75062 -0.19750 2.95459 -1.09963 2.11762 -0.15317 3.03138 -0.91502 -2.98622 1.24076 -0.10407 3.07942 3.11983 0.02013 0.22822 -1.87966 2.32020 -2.99278 1.18254 -0.90080 -0.31734 -2.43577 1.75838 -2.33045 1.83431 -0.25472 1.67542 -0.44300 -2.53204 1.06002 -3.13166 -1.03364 3.05627 -1.13541 0.96261 -0.95839 1.13312 -3.05205 -3.09825 -1.00062 1.08338 1.20858 -2.97697 -0.89297 -1.07859 1.01904 3.10304 0.21449 -2.97795 2.31041 -0.88204 -1.86114 1.22960 -0.01538 3.11625 -3.11291 0.01873 -3.08874 0.04860 -0.00326 3.13408 0.04039 3.10605 -3.09005 -0.02439 -0.00612 3.14056 3.13971 0.00320 3.08286 -0.06280 0.01489 -3.13077 0.00027 -3.13714 3.13681 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.003899 0.001021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.254924e-08 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 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 15 15 16 18 18 18 19 19 19 5 6 7 10 14 17 17 19 17 18 8 11 12 9 20 21 10 13 14 22 23 24 25 26 27 15 28 16 16 29 30 31 32 33 34 35 36 1.8334 1.7693 1.5394 1.3937 1.4266 1.4042 1.2509 1.478 1.4061 1.4846 1.5675 1.5305 1.5381 1.5221 1.1045 1.1073 1.4146 1.4049 1.4072 1.1037 1.1055 1.1035 1.106 1.103 1.104 1.4196 1.0955 1.4098 1.4143 1.0946 1.0944 1.1002 1.1049 1.1028 1.1067 1.1036 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 14 1 1 1 17 2 2 2 8 8 11 7 7 7 9 9 20 8 8 10 2 2 9 7 7 7 22 22 23 7 7 7 25 25 26 9 9 15 3 3 10 13 13 16 14 14 15 3 3 4 6 6 6 31 31 32 5 5 5 34 34 35 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 6 10 17 19 17 18 18 8 11 12 11 12 12 9 20 21 20 21 21 10 13 13 9 14 14 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 10 16 16 16 29 29 15 30 30 4 6 6 31 32 33 32 33 33 34 35 36 35 36 36 105.0167 106.5134 117.4401 114.1866 123.6267 120.3422 115.8604 104.3633 106.0201 105.8982 114.2728 112.1389 113.1634 103.5883 110.9582 110.8426 112.8664 110.8506 107.7549 107.8902 131.6404 120.4077 113.9556 125.3335 120.7082 110.563 110.2634 110.6596 108.3839 108.272 108.6281 110.3739 110.2825 110.6503 108.7514 108.7432 107.9741 118.9537 120.7313 120.3145 121.8378 118.8242 119.1974 120.4979 120.0729 119.4286 120.2222 118.5405 121.2369 125.36 111.3364 123.2557 108.2152 110.9848 109.7969 109.9936 109.8226 108.0252 112.0212 104.2575 111.4285 109.7964 109.8509 109.3279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 10 10 10 7 7 17 17 14 14 1 1 1 1 1 18 18 1 1 1 17 17 17 2 2 2 11 11 11 12 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 11 11 11 7 7 20 20 21 21 8 8 13 13 8 8 10 10 2 2 9 9 9 9 28 28 3 3 10 10 13 13 29 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 5 6 6 7 7 7 10 10 14 14 17 17 19 19 19 17 17 17 17 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 19 17 18 8 11 12 9 14 10 16 4 6 34 35 36 3 4 3 4 31 32 33 31 32 33 9 20 21 9 20 21 9 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 13 10 13 10 13 2 14 2 14 15 28 15 28 3 16 3 16 16 29 16 29 15 30 15 30 14 30 14 -79.6343 -85.861 89.1891 18.2805 139.2791 -100.2365 -11.3452 169.2545 -63.026 121.3199 -8.7775 173.6796 -52.3936 -171.0606 71.1269 -5.9931 176.4032 178.7536 1.1499 13.2042 -107.5758 133.0639 -171.3752 67.8448 -51.5155 -18.2526 -139.6303 100.6842 -133.5921 105.0302 -14.6553 95.9182 -25.4596 -145.145 60.7993 -179.3618 -59.1562 175.1675 -64.9936 55.212 -54.848 64.9909 -174.8035 -177.4884 -57.3009 62.0958 69.2865 -170.5261 -51.1293 -61.7685 58.4189 177.8157 12.3449 -170.5825 132.4314 -50.4959 -106.5865 70.4862 -0.8983 178.5327 -178.362 1.069 -176.9569 2.7977 -0.1873 179.5673 2.3304 177.9687 -177.0322 -1.3939 -0.3457 179.938 179.8986 0.1824 176.6253 -3.6128 0.8545 -179.3836 0.0101 -179.7453 179.7282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.2083999999998 AuxInfo=1/0/N:11,12,18,19,15,13,16,8,9,14,10,17,7,6,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:36SOOO1ONCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s3s4s6;s6;s5;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.962152 0.000000 2.671622 2.961054 0.000000 3.847083 3.464441 2.316278 0.000000 1.660297 4.713653 3.376054 4.629558 0.000000 1.691537 4.398800 2.253813 2.344086 2.759964 0.000000 6.442394 1.510728 4.428550 4.733335 6.041820 5.880315 0.000000 7.179367 2.450055 4.816103 5.255013 7.010661 6.631484 1.557650 0.000000 6.292822 2.336169 3.744711 4.425975 6.414642 5.769512 2.408067 1.497260 0.000000 4.934759 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6.574518 5.730090 2.428008 1.522124 0.000000 5.136161 1.393704 2.476558 3.139293 5.235067 4.342740 2.351988 2.375069 1.414627 0.000000 6.993264 2.452107 5.346404 5.338839 6.172151 6.294943 1.530548 2.602370 3.675199 3.534004 0.000000 7.058901 2.456174 5.008647 4.038520 6.821595 5.804330 1.538115 2.576867 3.305679 3.198627 2.561331 0.000000 7.119730 3.663344 4.269494 5.028025 7.418260 6.430269 3.815048 2.670642 1.404889 2.446777 5.033304 4.551532 0.000000 4.308135 2.488222 1.426555 2.801748 4.829555 3.638102 3.717828 3.718938 2.452479 1.407233 4.829538 4.387059 2.844427 0.000000 6.533493 4.196561 3.741412 4.821203 7.124686 5.967961 4.778211 3.910343 2.433106 2.808231 6.012114 5.457184 1.419614 2.448491 0.000000 5.169651 3.744274 2.441664 3.819229 5.916399 4.652985 4.739723 4.315476 2.817544 2.429673 5.927762 5.389373 2.460416 1.409770 1.414346 0.000000 2.804096 3.158782 1.404226 1.250873 3.653170 1.406079 4.564290 5.282945 4.430051 3.092018 5.469107 4.728927 5.110390 2.419328 4.724705 3.501385 0.000000 2.826387 5.051471 3.683266 2.754987 3.698508 1.484613 6.311274 7.361952 6.745541 5.397078 6.927274 6.160901 7.526776 4.864680 7.150242 5.893438 2.449933 0.000000 2.786773 5.606674 4.858066 5.376441 1.477994 3.507654 6.841421 7.982777 7.656320 6.306742 6.694185 7.330580 8.621773 6.043946 8.421620 7.219994 4.510430 3.777846 0.000000 8.246785 3.335938 5.672062 5.537013 8.071328 7.270822 2.217171 1.104545 2.200795 3.223271 3.236441 2.627396 3.016755 4.498006 4.353478 4.948563 5.993663 8.014608 8.919512 0.000000 7.767657 3.059183 5.406524 5.910382 7.331664 7.147581 2.217762 1.107294 2.177789 3.033929 2.633555 3.460915 3.093256 4.312613 4.347807 4.836802 6.009045 8.094264 8.261006 1.786631 0.000000 6.650384 2.693532 5.401486 5.182685 5.705780 5.935628 2.178854 3.552411 4.450902 4.005181 1.103702 2.784172 5.846851 5.160743 6.690515 6.402919 5.303016 6.398589 6.011469 4.162393 3.707088 0.000000 8.092446 3.435306 6.378996 6.233837 7.251387 7.342797 2.176430 2.899502 4.250034 4.392802 1.105537 2.859710 5.531140 5.753521 6.663775 6.755887 6.478812 7.903973 7.710005 3.213789 2.794979 1.791653 0.000000 6.846664 2.680792 5.292639 5.751339 5.903457 6.415839 2.179956 2.828435 3.723712 3.585144 1.103542 3.514193 4.984901 4.785236 5.901157 5.817886 5.653992 7.222901 6.542688 3.662429 2.495318 1.788772 1.794272 0.000000 8.145588 3.439834 6.090708 5.097867 7.827403 6.895552 2.184853 2.904827 3.948607 4.130902 2.837524 1.106015 5.110513 5.384609 6.175032 6.289120 5.831365 7.188486 8.275805 2.601053 3.649076 3.146967 2.691285 3.860469 0.000000 6.669091 2.663288 5.013242 3.771498 6.363516 5.358599 2.181436 3.528225 4.123624 3.672290 2.808695 1.103015 5.407380 4.699375 6.155922 5.859239 4.478728 5.509398 6.679846 3.712113 4.335229 2.578567 3.225156 3.795205 1.795618 0.000000 7.004898 2.710382 4.733080 3.567276 7.054879 5.624572 2.186878 2.762994 3.068229 3.016682 3.514434 1.104036 4.107950 4.018514 4.896674 4.859610 4.422148 5.981853 7.658869 2.669266 3.820092 3.793123 3.863818 4.346539 1.796357 1.785249 0.000000 8.208812 4.532933 5.364808 6.026173 8.460539 7.516359 4.380640 2.982945 2.178702 3.443696 5.520627 5.063166 1.095488 3.939904 2.187539 3.452890 6.183782 8.583713 9.656305 3.026432 3.231322 6.439574 5.831300 5.474416 5.419396 6.029313 4.636431 0.000000 7.292872 5.290866 4.612139 5.717518 8.001428 6.806017 5.821370 4.835624 3.427882 3.902759 7.048766 6.459480 2.184199 3.435174 1.094583 2.172508 5.612724 7.991737 9.338797 5.161960 5.198250 7.762886 7.651118 6.906262 7.119984 7.191522 5.839124 2.521056 0.000000 4.974528 4.637469 2.637156 4.151204 5.991044 4.628113 5.754311 5.406031 3.911830 3.413956 6.908331 6.346531 3.458854 2.158573 2.191675 1.094396 3.681683 5.884043 7.323681 6.033648 5.909181 7.305574 7.781346 6.767813 7.284579 6.724334 5.774664 4.366844 2.519748 0.000000 2.779866 5.980113 4.422668 3.824731 3.681535 2.106135 7.279438 8.345771 7.711755 6.333713 7.784302 7.195531 8.466060 5.718805 8.010985 6.693951 3.357165 1.100248 3.520065 9.044853 9.021634 7.196005 8.780664 8.007197 8.217034 6.506245 7.063838 9.539636 8.814458 6.569447 0.000000 3.470260 4.757219 4.087900 2.860665 3.832331 2.144686 5.858230 7.074571 6.682333 5.366005 6.340028 5.598483 7.627320 5.119996 7.454128 6.298823 2.810454 1.104874 3.671336 7.691445 7.803264 5.694001 7.261149 6.732828 6.564720 4.810685 5.559638 8.649874 8.377610 6.465220 1.806262 0.000000 3.625644 5.424690 3.982216 2.615234 4.720421 2.128239 6.605490 7.561094 6.870683 5.612510 7.406494 6.270342 7.541764 5.019153 7.108716 5.898265 2.674243 1.102843 4.878542 8.100336 8.394595 6.951915 8.333259 7.793619 7.272059 5.673578 5.914957 8.567188 7.881921 5.835461 1.802709 1.786367 0.000000 2.957501 6.593758 5.490414 6.006280 2.153127 3.906242 7.879129 8.991562 8.571155 7.195635 7.789224 8.318652 9.459767 6.779915 9.137309 7.864863 5.105288 4.013632 1.106730 9.924769 9.293053 7.106075 8.809660 7.636057 9.284436 7.647129 8.579091 10.516282 9.998584 7.832850 3.453977 4.085405 5.070640 0.000000 3.705378 5.859193 5.516869 6.146710 2.050789 4.463819 6.962377 8.116151 7.941221 6.669216 6.575754 7.569343 8.967199 6.569744 8.883444 7.771325 5.307905 4.790704 1.103572 9.080144 8.265163 5.863536 7.538338 6.325477 8.440115 6.934024 8.034128 9.955707 9.823127 7.960992 4.594097 4.549866 5.892319 1.808319 0.000000 3.111142 5.296582 4.829948 4.852651 2.145894 3.240576 6.444115 7.710335 7.474517 6.121077 6.343387 6.724937 8.521660 5.971512 8.407967 7.233005 4.199360 3.172618 1.106835 8.565354 8.095057 5.565718 7.321126 6.372964 7.645545 5.965425 7.054137 9.550117 9.370597 7.413387 3.033544 2.811649 4.259022 1.811593 1.803193 0.000000 0.5041440 0.2156721 0.1841215 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= 223 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 10244 LenP2D= 32134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.14D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1257.63392698625 -1257.52944732488 0.104479661368 -1257.89126481927 -0.361817494392 -1257.91913052891 -0.027865709641 -1258.04743336968 -0.128302840768 -1258.05542750278 -0.007994133096 -1258.05642009861 -0.000992595830 -1258.05665185119 -0.000231752578 -1258.05666330974 -0.000011458554 -1258.05669851593 -0.000035206187 -1258.05669813080 0.000000385122 -1258.05669882735 -0.000000696549 -1258.05669897632 -0.000000148966 -1258.05669899711 -0.000000020794 -1258.05669899884 -0.000000001723 -1258.05669899897 -0.000000000128 -1258.05669899898 -0.000000000014 -1258.05669899897 0.000000000014 -1258.05669900 18 1.254116814942e+03 -6.223757839058e+03 2.077874472983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.31866605e-02 -9.25893864e-01 1.82099242e-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 16 8 8 8 8 7 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 0.040550550 0.073974067 -0.026119873 0.013516501 -0.006516015 0.000962317 -0.005517492 -0.001683784 -0.002716057 -0.020915851 0.005519356 0.055745638 -0.029395420 -0.046915573 -0.019445611 -0.009193621 -0.007435054 0.037947553 -0.001713028 -0.004893506 0.000761948 -0.011450705 -0.003555289 0.000923955 0.014627792 -0.006672232 0.002529125 -0.011838607 0.012563615 -0.002625590 0.002310122 -0.006963588 -0.006187882 0.002910397 -0.002507077 0.009276051 -0.004461569 0.008934059 -0.002233878 -0.003570867 0.007617444 -0.004999946 -0.009166669 0.011720870 -0.001413468 0.006350901 -0.002892169 -0.000041037 0.027280988 -0.005223799 -0.045801252 0.002412734 0.003854394 0.009137832 -0.001088636 -0.019584112 -0.004777563 0.000824569 -0.001209681 0.001738561 0.000641581 -0.001996484 -0.001261166 0.002249390 -0.001800176 0.002922303 -0.007036271 -0.002637205 0.001308782 -0.001410482 0.003590941 -0.002995777 -0.007252559 -0.002849912 0.000342655 0.002254133 -0.003161069 -0.001978068 -0.001310391 0.004143465 0.000689000 -0.005262049 0.001576908 -0.000427758 -0.000528022 0.004646704 -0.000925291 0.002809591 0.001430358 -0.001051642 -0.001288746 -0.000035234 -0.002370431 -0.000540474 -0.001973056 -0.000002457 -0.001645907 -0.000711712 -0.004592798 0.008394984 0.001424544 -0.000749576 0.003938112 -0.005307483 0.001118148 0.003515023 -0.004472514 0.007313251 0.073974067 0.014261273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1258.08426812649 -1258.08428872012 -0.000020593629 -1258.08428861345 0.000000106661 -1258.08428877131 -0.000000157851 -1258.08428879341 -0.000000022104 -1258.08428879718 -0.000000003773 -1258.08428879740 -0.000000000217 -1258.08428879743 -0.000000000027 -1258.08428879742 0.000000000002 -1258.08428880 9 1.252913042956e+03 -6.185435394651e+03 2.059584028999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 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 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 -88.143281 -18.809087 -18.787936 -18.782130 -18.754857 -14.061038 -10.052225 -9.970613 -9.963056 -9.956408 -9.941015 -9.934380 -9.913211 -9.910977 -9.906572 -9.906126 -9.902182 -9.890539 -9.885789 -7.739574 -5.765166 -5.760694 -5.745088 -1.019304 -0.964561 -0.940819 -0.920867 -0.861135 -0.776251 -0.739341 -0.697894 -0.679120 -0.675650 -0.641051 -0.627384 -0.622043 -0.604080 -0.565560 -0.544303 -0.513684 -0.507767 -0.481452 -0.447302 -0.436729 -0.430441 -0.425982 -0.422024 -0.416293 -0.400010 -0.395938 -0.389605 -0.388767 -0.374762 -0.370990 -0.367411 -0.363444 -0.358860 -0.352801 -0.345013 -0.336181 -0.331534 -0.323241 -0.314756 -0.309712 -0.301343 -0.297262 -0.284523 -0.271106 -0.263604 -0.242661 -0.235860 -0.227732 -0.215912 -0.203602 -0.182544 -0.080309 -0.037204 -0.031623 -0.022886 -0.005515 0.041048 0.061748 0.072219 0.080138 0.088525 0.097100 0.101113 0.108461 0.116502 0.119114 0.124314 0.134734 0.140644 0.141368 0.148194 0.150246 0.160047 0.162502 0.167497 0.169629 0.174136 0.179873 0.185889 0.191275 0.195142 0.201066 0.208011 0.222347 0.225487 0.232913 0.234219 0.247316 0.251633 0.259812 0.261751 0.274264 0.276818 0.292947 0.294370 0.302739 0.309716 0.318056 0.320328 0.322653 0.332480 0.342589 0.344049 0.353687 0.368601 0.370412 0.379794 0.380220 0.391167 0.394678 0.402987 0.405638 0.411662 0.419251 0.439032 0.443334 0.458280 0.461411 0.472296 0.487325 0.488281 0.499676 0.512020 0.523884 0.527290 0.540799 0.564673 0.568474 0.575112 0.594256 0.618977 0.622671 0.631069 0.638543 0.660287 0.666133 0.696297 0.705255 0.718586 0.736364 0.748755 0.771794 0.788102 0.817917 0.818994 0.843599 0.853295 0.867877 0.889731 0.905016 0.914734 0.927536 0.939572 0.947136 0.965674 0.969767 0.979074 0.991345 1.007855 1.028007 1.040713 1.066095 1.074019 1.079920 1.097589 1.103576 1.123362 1.125137 1.137179 1.139495 1.152557 1.154366 1.189058 1.213574 1.238739 1.267156 1.276264 1.318157 1.394414 1.429402 1.448110 1.514499 1.708156 1.765979 1.841623 5.091976 5.106271 5.153970 7.300058 22.302987 22.360790 22.484898 22.499471 22.535730 22.557565 22.585258 22.635506 22.639060 22.646272 22.678429 22.696988 22.788957 31.463637 41.429833 41.544221 41.548217 41.594522 191.514065 121.096832 29.115088 29.119881 29.116086 29.117035 22.047456 15.959452 15.961310 15.955678 15.952627 15.959271 15.957850 15.953626 15.955701 15.954783 15.955280 15.956310 15.955652 15.955621 18.399041 17.457600 17.464099 17.482841 2.442190 2.426334 2.751747 2.551279 2.153271 1.606393 1.565240 1.610030 1.750694 2.149674 1.752412 1.357286 1.512208 1.811625 1.823217 1.533018 1.581416 1.691389 1.832787 1.466207 1.500168 1.480613 1.415841 1.263485 1.088513 1.984740 1.384915 1.182906 1.285707 1.452330 1.569576 1.457040 1.303223 1.374780 1.313541 1.612037 1.359313 1.472566 1.411879 1.334588 1.622263 1.537708 1.961957 1.936629 1.514686 2.251420 2.310508 2.140573 2.156198 1.567588 2.142170 1.849527 2.756131 1.714695 2.502359 1.650148 2.459635 2.190210 2.184148 1.456725 1.755899 1.358951 1.536836 1.388011 1.343025 1.302764 1.248217 1.396989 1.155883 1.243349 1.248123 1.221801 1.183176 1.085918 1.252578 1.688841 1.531321 1.548602 1.406798 1.206632 1.372653 1.531284 1.322825 1.366751 1.158808 1.203710 1.531209 1.313878 1.563616 1.444083 1.464742 1.575678 1.613093 2.137031 1.902185 1.593603 1.963694 1.984457 1.697166 1.986377 1.835179 1.318139 2.029558 1.655787 1.603911 1.633806 1.667360 1.710455 2.177052 2.173481 2.021303 1.833734 1.861231 2.466893 2.158771 2.023615 2.131238 1.890703 2.259969 1.692030 2.724870 2.402348 2.209446 2.259174 2.201714 1.799581 2.459249 2.197377 2.344669 2.431802 2.101267 2.159649 3.040240 2.706214 2.293539 2.213113 2.036758 2.329121 2.608528 2.437851 2.478807 2.594299 2.544945 2.546018 2.817913 2.635247 2.873628 2.797784 2.917015 2.900262 2.881780 2.890290 3.018535 3.000744 2.924747 2.866078 3.000710 2.953354 2.908803 2.920662 2.579397 2.692423 2.634364 2.662038 2.668354 2.792123 2.699816 2.709562 2.742888 2.664687 2.807087 2.692384 2.701094 2.826249 2.970682 2.710936 3.120154 2.722656 3.239064 3.989995 2.932121 2.974975 4.971285 5.182373 5.410292 5.483721 13.855388 13.849983 13.836234 29.651354 57.406287 57.396511 57.391661 57.416962 57.394153 57.406011 57.411695 57.397837 57.393112 57.386924 57.394161 57.392490 57.384576 80.071583 105.852160 105.846417 105.840919 105.839510 495.102306 1.252913042956D+03 PT7823.600S Fri Nov 3 11:38:24 2017 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 S O O O O N 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 0.591494 -0.265911 -0.304735 -0.204485 -0.467643 -0.575450 0.373228 -0.614633 0.272556 0.083678 -0.742700 -0.740631 -0.424977 0.293289 -0.214210 -0.359265 0.363221 -0.571326 -0.493363 0.243755 0.242467 0.239252 0.212303 0.237655 0.212039 0.237096 0.243302 0.243657 0.227414 0.250640 0.237630 0.230358 0.265726 0.222243 0.240033 0.216297 0.00000 -14.06104 -10.05223 -9.97061 -9.96306 -9.95641 -9.94101 -9.93438 -9.91321 -9.91098 -9.90657 -9.90613 -9.90218 -9.89054 -9.88579 -7.73957 -5.76517 -5.76069 -5.74509 -1.01930 -0.96456 -0.94082 -0.92087 -0.86113 -0.77625 -0.73934 -0.69789 -0.67912 -0.67565 -0.64105 -0.62738 -0.62204 -0.60408 -0.56556 -0.54430 -0.51368 -0.50777 -0.48145 -0.44730 -0.43673 -0.43044 -0.42598 -0.42202 -0.41629 -0.40001 -0.39594 -0.38960 -0.38877 -0.37476 -0.37099 -0.36741 -0.36344 -0.35886 -0.35280 -0.34501 -0.33618 -0.33153 -0.32324 -0.31476 -0.30971 -0.30134 -0.29726 -0.28452 -0.27111 -0.26360 -0.24266 -0.23586 -0.22773 -0.21591 -0.20360 -0.18254 -0.08031 -0.03720 -0.03162 -0.02289 -0.00551 0.04105 0.06175 0.07222 0.08014 0.08852 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74124 1.22704 0.98122 1.00517 1.14303 0.82183 1.80705 1.79193 1.78940 0.20976 0.21250 0.21303 0.80878 0.60198 0.57430 0.74153 0.48684 0.33887 1.13242 0.85922 0.95084 0.93224 1.11366 0.99934 1.28773 0.33214 0.22344 0.44762 1.13231 0.85936 0.94479 0.90256 1.04716 1.24632 1.14919 0.25789 0.42181 0.33171 1.13254 0.85914 0.97646 0.85804 1.20785 1.10003 1.06904 0.37540 0.39756 0.26397 1.13271 0.85908 0.96931 0.95776 1.20463 0.92358 1.17572 0.46232 0.26577 0.47404 1.15935 0.83097 0.81936 0.80084 0.95865 1.13399 0.92972 0.22516 0.43389 0.24612 1.17461 0.81384 0.75375 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-105.6717 -126.8072 -4.3318 4.2625 -2.1751 17.4307 1.8524 -19.2831 -4.3318 4.2625 -2.1751 -26.4186 11.1982 5.4542 -9.4071 -35.8315 15.9819 -15.8682 -8.0097 -8.7913 7.5617 -4851.6512 -1906.8861 -970.2911 74.3654 170.9689 132.9513 28.1568 184.7223 40.9086 -1094.0207 -1025.5868 -504.2892 26.5090 33.7442 81.3826 0 -1258.0842888 5.914E-9 2.029E-5 12.9593097,1.3771875,-14.3364972,-3.2206217,3.1690767,-1.6171657 C01 [X(C13H17N1O4S1)] -0.1318564 -0.8785686 0.3555587 @ 0.000008239 -0.000017114 -0.000007857 0.000019899 -0.000041983 0.000006271 -0.000020087 0.000006464 0.000030492 -0.000011232 0.000006955 0.000024356 0.000015864 0.000010626 0.000011470 -0.000040568 0.000023971 -0.000044903 0.000022405 0.000001319 -0.000009490 -0.000073298 -0.000004675 0.000036820 0.000048913 -0.000000883 -0.000018458 -0.000046472 0.000046686 -0.000001218 0.000005239 -0.000021965 -0.000018445 0.000012198 -0.000000689 0.000026185 -0.000013984 0.000002730 -0.000005098 0.000055613 -0.000008419 -0.000014574 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AuxInfo=1/0/N:11,12,18,19,15,13,16,8,9,14,10,17,7,6,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:36SOOO1ONCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s3s4s6;s6;s5;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000198628 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H17NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.2083999999998 0 1 AuxInfo=1/0/N:11,12,18,19,15,13,16,8,9,14,10,17,7,6,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:36SOOO1ONCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s3s4s6;s6;s5;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27916.inp" -scrdir="/scratch/" chk=000198628-Freq.chk nprocshared=4 mem=3GB #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 000198628 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 32 16 16 16 16 14 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 31.9720718 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000049 0.129393 0.028776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.630931e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1614.8539459437 232 536 232 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 36 36 36 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 0 266.2083999999998 AuxInfo=1/0/N:11,12,18,19,15,13,16,8,9,14,10,17,7,6,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:36SOOO1ONCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s3s4s6;s6;s5;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.052258 0.000000 2.905149 2.967123 0.000000 3.972011 3.138067 2.359992 0.000000 1.833371 4.771440 3.654018 4.713416 0.000000 1.769323 4.199114 2.320710 2.338962 2.858794 0.000000 6.564716 1.539409 4.448556 4.259668 6.147203 5.633718 0.000000 7.335675 2.454428 4.840102 5.021057 7.081561 6.504425 1.567549 0.000000 6.510641 2.354699 3.768160 4.299641 6.574519 5.730090 2.428008 1.522125 0.000000 5.136161 1.393705 2.476558 3.139293 5.235067 4.342741 2.351988 2.375070 1.414626 0.000000 6.993265 2.452107 5.346404 5.338840 6.172152 6.294943 1.530549 2.602371 3.675200 3.534005 0.000000 7.058901 2.456174 5.008647 4.038520 6.821596 5.804331 1.538115 2.576867 3.305679 3.198628 2.561331 0.000000 7.119730 3.663344 4.269494 5.028024 7.418260 6.430269 3.815048 2.670642 1.404888 2.446776 5.033304 4.551532 0.000000 4.308136 2.488223 1.426555 2.801748 4.829555 3.638103 3.717828 3.718938 2.452478 1.407233 4.829539 4.387059 2.844427 0.000000 6.533494 4.196562 3.741412 4.821203 7.124687 5.967962 4.778212 3.910344 2.433106 2.808231 6.012115 5.457184 1.419614 2.448491 0.000000 5.169651 3.744274 2.441664 3.819229 5.916399 4.652986 4.739722 4.315476 2.817544 2.429672 5.927763 5.389372 2.460415 1.409770 1.414346 0.000000 2.804096 3.158783 1.404227 1.250873 3.653170 1.406079 4.564290 5.282946 4.430051 3.092018 5.469108 4.728928 5.110391 2.419329 4.724706 3.501386 0.000000 2.826387 5.051472 3.683267 2.754988 3.698509 1.484613 6.311274 7.361953 6.745542 5.397079 6.927275 6.160901 7.526777 4.864680 7.150243 5.893439 2.449933 0.000000 2.786774 5.606674 4.858067 5.376442 1.477994 3.507654 6.841421 7.982777 7.656320 6.306743 6.694185 7.330580 8.621773 6.043946 8.421620 7.219994 4.510430 3.777846 0.000000 8.246785 3.335938 5.672062 5.537012 8.071328 7.270822 2.217170 1.104545 2.200795 3.223271 3.236441 2.627395 3.016755 4.498006 4.353478 4.948562 5.993663 8.014608 8.919512 0.000000 7.767657 3.059183 5.406524 5.910383 7.331665 7.147581 2.217762 1.107293 2.177790 3.033929 2.633555 3.460914 3.093257 4.312614 4.347808 4.836802 6.009046 8.094264 8.261006 1.786630 0.000000 6.650384 2.693532 5.401485 5.182685 5.705780 5.935627 2.178853 3.552410 4.450902 4.005181 1.103702 2.784172 5.846850 5.160743 6.690515 6.402918 5.303015 6.398589 6.011468 4.162393 3.707087 0.000000 8.092446 3.435305 6.378996 6.233837 7.251387 7.342797 2.176430 2.899502 4.250035 4.392803 1.105536 2.859710 5.531140 5.753521 6.663776 6.755887 6.478812 7.903974 7.710004 3.213789 2.794979 1.791653 0.000000 6.846665 2.680793 5.292640 5.751340 5.903458 6.415840 2.179957 2.828436 3.723713 3.585144 1.103542 3.514193 4.984901 4.785237 5.901158 5.817887 5.653993 7.222902 6.542688 3.662429 2.495318 1.788772 1.794272 0.000000 8.145589 3.439834 6.090708 5.097867 7.827403 6.895552 2.184853 2.904827 3.948607 4.130903 2.837524 1.106015 5.110513 5.384609 6.175032 6.289121 5.831365 7.188487 8.275805 2.601053 3.649076 3.146967 2.691286 3.860470 0.000000 6.669091 2.663288 5.013242 3.771498 6.363517 5.358599 2.181436 3.528225 4.123624 3.672290 2.808695 1.103014 5.407380 4.699375 6.155923 5.859239 4.478728 5.509399 6.679846 3.712112 4.335228 2.578567 3.225156 3.795206 1.795618 0.000000 7.004899 2.710381 4.733079 3.567276 7.054879 5.624572 2.186877 2.762994 3.068229 3.016682 3.514434 1.104036 4.107949 4.018514 4.896675 4.859610 4.422148 5.981853 7.658869 2.669265 3.820091 3.793123 3.863817 4.346539 1.796357 1.785248 0.000000 8.208812 4.532933 5.364807 6.026173 8.460539 7.516359 4.380640 2.982945 2.178702 3.443696 5.520627 5.063166 1.095487 3.939904 2.187538 3.452889 6.183782 8.583713 9.656305 3.026432 3.231323 6.439573 5.831301 5.474417 5.419396 6.029313 4.636431 0.000000 7.292872 5.290867 4.612139 5.717518 8.001428 6.806017 5.821370 4.835624 3.427881 3.902758 7.048767 6.459480 2.184199 3.435174 1.094583 2.172508 5.612725 7.991738 9.338797 5.161959 5.198251 7.762885 7.651118 6.906263 7.119984 7.191522 5.839124 2.521055 0.000000 4.974529 4.637470 2.637156 4.151204 5.991044 4.628114 5.754311 5.406031 3.911830 3.413956 6.908331 6.346531 3.458854 2.158573 2.191676 1.094396 3.681684 5.884044 7.323681 6.033648 5.909182 7.305574 7.781346 6.767814 7.284580 6.724335 5.774664 4.366844 2.519748 0.000000 2.779866 5.980113 4.422668 3.824731 3.681534 2.106134 7.279437 8.345771 7.711755 6.333713 7.784302 7.195531 8.466059 5.718805 8.010985 6.693951 3.357165 1.100247 3.520065 9.044852 9.021634 7.196004 8.780663 8.007197 8.217034 6.506245 7.063838 9.539636 8.814458 6.569447 0.000000 3.470260 4.757219 4.087901 2.860666 3.832332 2.144686 5.858230 7.074571 6.682334 5.366006 6.340028 5.598483 7.627320 5.119996 7.454129 6.298824 2.810454 1.104874 3.671336 7.691445 7.803265 5.694001 7.261149 6.732829 6.564720 4.810686 5.559639 8.649874 8.377611 6.465221 1.806261 0.000000 3.625644 5.424691 3.982216 2.615234 4.720422 2.128239 6.605490 7.561094 6.870683 5.612511 7.406495 6.270343 7.541764 5.019154 7.108717 5.898266 2.674243 1.102843 4.878543 8.100336 8.394596 6.951915 8.333259 7.793620 7.272059 5.673578 5.914958 8.567188 7.881922 5.835462 1.802709 1.786367 0.000000 2.957502 6.593758 5.490415 6.006280 2.153128 3.906242 7.879129 8.991563 8.571155 7.195636 7.789225 8.318653 9.459767 6.779916 9.137310 7.864864 5.105288 4.013632 1.106730 9.924769 9.293054 7.106075 8.809660 7.636058 9.284437 7.647130 8.579091 10.516282 9.998585 7.832851 3.453977 4.085405 5.070640 0.000000 3.705378 5.859194 5.516869 6.146710 2.050790 4.463819 6.962377 8.116152 7.941222 6.669217 6.575755 7.569343 8.967200 6.569745 8.883445 7.771325 5.307905 4.790704 1.103571 9.080144 8.265164 5.863536 7.538338 6.325478 8.440116 6.934025 8.034128 9.955707 9.823127 7.960992 4.594096 4.549866 5.892319 1.808318 0.000000 3.111142 5.296581 4.829948 4.852651 2.145894 3.240575 6.444114 7.710335 7.474517 6.121077 6.343387 6.724937 8.521659 5.971512 8.407967 7.233004 4.199359 3.172618 1.106835 8.565353 8.095056 5.565717 7.321126 6.372964 7.645545 5.965425 7.054136 9.550116 9.370596 7.413387 3.033543 2.811649 4.259022 1.811593 1.803193 0.000000 C13H17NO4S 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 0 266.2083999999998 AuxInfo=1/0/N:11,12,18,19,15,13,16,8,9,14,10,17,7,6,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:36SOOO1ONCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s3s4s6;s6;s5;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5041439 0.2156721 0.1841214 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= 11628 NPrTT= 58419 LenC2= 10244 LenP2D= 32134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.14D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1257.64647476683 -1257.22843103618 0.418043730648 -1257.84700039710 -0.618569360921 -1257.98475268732 -0.137752290223 -1258.06797845600 -0.083225768676 -1258.08288628184 -0.014907825838 -1258.08380631752 -0.000920035684 -1258.08412290625 -0.000316588729 -1258.08417078843 -0.000047882183 -1258.08417613752 -0.000005349082 -1258.08425193521 -0.000075797697 -1258.08425048027 0.000001454943 -1258.08425259723 -0.000002116956 -1258.08425262867 -0.000000031444 -1258.08425271812 -0.000000089452 -1258.08425272878 -0.000000010654 -1258.08425272928 -0.000000000508 -1258.08425272936 -0.000000000079 -1258.08425272937 -0.000000000004 -1258.08425273 19 1.252912928364e+03 -6.185435087933e+03 2.059583960895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605148. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 3.27D+02 9.04D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.49D+02 3.17D+00. 108 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 5.41D-01 6.82D-02. 108 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 3.78D-04 2.01D-03. 73 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 5.74D-08 2.62D-05. 11 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 4.87D-12 2.78D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.36D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 519 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.956 -11.091 195.890 5.904 -0.144 139.485 353.968 -11.777 355.544 26.590 -4.095 267.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5931.800S Fri Nov 3 13:30:06 2017 -88.14328 -18.80909 -18.78793 -18.78214 -18.75486 -14.06105 -10.05223 -9.97061 -9.96306 -9.95641 -9.94101 -9.93438 -9.91321 -9.91097 -9.90657 -9.90612 -9.90218 -9.89054 -9.88579 -7.73958 -5.76517 -5.76070 -5.74509 -1.01930 -0.96456 -0.94082 -0.92087 -0.86114 -0.77625 -0.73934 -0.69789 -0.67912 -0.67565 -0.64105 -0.62739 -0.62204 -0.60408 -0.56556 -0.54430 -0.51368 -0.50776 -0.48145 -0.44730 -0.43673 -0.43044 -0.42598 -0.42203 -0.41629 -0.40001 -0.39594 -0.38960 -0.38877 -0.37476 -0.37099 -0.36741 -0.36344 -0.35886 -0.35280 -0.34501 -0.33618 -0.33153 -0.32324 -0.31476 -0.30971 -0.30134 -0.29726 -0.28452 -0.27111 -0.26360 -0.24266 -0.23586 -0.22773 -0.21591 -0.20360 -0.18254 -0.08031 -0.03719 -0.03161 -0.02289 -0.00552 0.04104 0.06174 0.07221 0.08014 0.08852 0.09710 0.10111 0.10846 0.11650 0.11911 0.12431 0.13473 0.14064 0.14137 0.14819 0.15024 0.16005 0.16250 0.16749 0.16962 0.17413 0.17987 0.18589 0.19127 0.19514 0.20106 0.20800 0.22232 0.22548 0.23290 0.23423 0.24731 0.25163 0.25979 0.26175 0.27425 0.27681 0.29293 0.29432 0.30271 0.30971 0.31805 0.32032 0.32263 0.33249 0.34255 0.34400 0.35362 0.36858 0.37039 0.37977 0.38019 0.39117 0.39466 0.40296 0.40560 0.41167 0.41930 0.43903 0.44336 0.45825 0.46138 0.47220 0.48729 0.48825 0.49965 0.51201 0.52387 0.52725 0.54079 0.56466 0.56847 0.57510 0.59427 0.61896 0.62267 0.63106 0.63853 0.66027 0.66621 0.69631 0.70525 0.71859 0.73636 0.74875 0.77180 0.78808 0.81791 0.81900 0.84357 0.85329 0.86788 0.88973 0.90502 0.91472 0.92753 0.93955 0.94713 0.96567 0.96975 0.97907 0.99134 1.00782 1.02800 1.04072 1.06610 1.07404 1.07992 1.09760 1.10358 1.12338 1.12512 1.13718 1.13949 1.15256 1.15438 1.18904 1.21357 1.23876 1.26716 1.27629 1.31813 1.39438 1.42939 1.44811 1.51449 1.70814 1.76595 1.84165 5.09196 5.10630 5.15397 7.30004 22.30299 22.36079 22.48489 22.49947 22.53572 22.55756 22.58526 22.63550 22.63906 22.64627 22.67843 22.69699 22.78896 31.46363 41.42984 41.54422 41.54822 41.59451 191.51406 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 S O O O O N 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 0.504623 -0.278586 -0.293065 -0.240011 -0.424918 -0.537994 0.345744 -0.592253 0.273925 0.120069 -0.734481 -0.703158 -0.423212 0.267559 -0.218353 -0.361732 0.376206 -0.552460 -0.487246 0.235355 0.240530 0.232665 0.208650 0.235009 0.202816 0.236364 0.246182 0.240265 0.226587 0.250570 0.223698 0.244634 0.259092 0.217299 0.241026 0.218601 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 O N C C C C C C C C C C C C C 0.504623 -0.278586 -0.293065 -0.240011 -0.424918 -0.537994 0.345744 -0.116368 0.273925 0.120069 -0.058158 -0.017795 -0.182948 0.267559 0.008234 -0.111162 0.376206 0.174964 0.189680 0.00000 5.10740298e-02 9.14339840e-01 2.77248278e-01 2.10955818e+02 -1.10907214e+01 1.95889725e+02 5.90405069e+00 -1.44297510e-01 1.39485432e+02 -8.5761 -0.2914 -0.0015 -0.0011 0.0010 6.0919 18.3206 28.9442 46.9813 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9863 28.7908 46.9499 51.0365 54.9894 81.8728 94.2175 127.3754 134.0755 156.0550 164.4456 187.9854 194.2826 216.7231 221.9109 247.0515 275.7647 294.9775 304.7443 318.2009 329.8346 361.8874 377.9161 400.1363 431.0731 461.9047 485.2429 514.5714 525.4072 538.8326 544.6438 579.1856 616.8929 687.8192 702.1687 724.9054 728.6369 735.6262 775.0049 822.5684 847.0455 886.6606 901.1513 912.7313 927.0612 936.6077 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