Gaussian 09 GINC-KIMIK2073 CBGUSER 000191914 EM64L-G09RevD.01 19-Oct-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 300.2477999999998 0 1 AuxInfo=1/0/N:21,22,20,18,8,17,16,19,14,9,7,13,12,15,11,10,6,5,4,2,3,1/E:(1,2)(20,21)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:40SO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s5;s7;s8;s4s5s9;s1;s11;s12;s11;s6s13;s12;s13;s14s17;s15;s16s19;s6;s6;s7;s7;s8;s8;s9;s9;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30605.inp" -scrdir="/scratch/" chk=000191914.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 000191914 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 2 3 5 11 10 7 10 15 21 22 8 23 24 9 25 26 10 27 28 12 14 13 16 15 17 18 29 19 20 30 18 31 32 20 33 34 35 36 37 38 39 40 1.4401 1.4547 1.7423 1.7184 1.2105 1.4951 1.4113 1.4586 1.4918 1.4954 1.5469 1.1103 1.1113 1.5358 1.1036 1.104 1.5179 1.106 1.1067 1.4305 1.3841 1.4282 1.4309 1.446 1.4245 1.4125 1.0993 1.3776 1.3706 1.0997 1.3782 1.0961 1.0884 1.422 1.0874 1.0915 1.103 1.0998 1.1029 1.1007 1.1025 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 5 1 1 7 15 15 21 5 5 5 8 8 23 7 7 7 9 9 25 8 8 8 10 10 27 4 4 5 1 1 12 11 11 13 12 12 15 11 11 18 6 6 13 12 12 20 13 13 18 14 14 17 15 15 20 16 16 19 6 6 6 35 35 36 6 6 6 38 38 39 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 5 11 5 11 11 7 10 10 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 5 9 9 12 14 14 13 16 16 15 17 17 18 29 29 13 19 19 20 30 30 18 31 31 17 32 32 20 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.7881 107.7341 113.3162 102.2272 108.5656 104.7014 119.8878 127.9598 111.6813 113.2661 110.7343 111.315 105.8266 109.7378 110.3052 111.9555 111.8553 107.1841 106.5746 110.8943 110.813 111.1488 111.1148 106.363 106.3864 112.389 112.2657 110.0729 109.7939 105.964 122.6574 127.8231 109.5123 123.353 116.3683 120.267 118.411 122.9398 118.649 119.1072 119.5654 121.3191 121.1707 120.5641 118.2635 115.9581 123.6633 120.3656 120.8097 119.9289 119.2481 120.8276 118.7771 120.3933 119.7152 119.384 120.9007 119.956 121.4904 118.5533 121.0865 120.3541 118.5587 109.3237 115.1709 108.1013 108.4156 107.2818 108.2711 114.3182 109.4809 108.6966 108.0159 108.5108 107.6146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2 2 3 3 11 11 2 2 3 3 5 5 1 1 1 10 10 10 1 1 7 7 21 21 22 22 15 15 15 22 22 22 15 15 15 21 21 21 5 5 5 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 27 27 28 28 1 1 14 14 1 1 12 12 11 11 16 16 11 11 13 13 12 12 17 17 12 12 15 15 11 11 29 29 6 6 13 13 12 12 30 30 13 13 31 31 15 15 33 33 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 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 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 7 10 7 10 7 10 12 14 12 14 12 14 8 23 24 8 23 24 4 9 4 9 13 19 13 19 35 36 37 35 36 37 38 39 40 38 39 40 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 4 5 4 5 4 5 13 16 13 16 18 29 18 29 15 17 15 17 20 30 20 30 6 19 6 19 18 31 18 31 17 32 17 32 20 33 20 33 19 34 19 34 14 32 14 32 16 34 16 34 117.3941 -54.0385 -8.5245 -179.957 -121.7072 66.8603 26.3433 -152.4178 160.6058 -18.1554 -90.7858 90.4531 -174.1485 64.8817 -52.9866 -1.4101 -122.3798 119.7518 -7.5362 173.369 -179.5466 1.3586 -143.0523 35.6376 91.0855 -90.2246 51.0954 -71.2269 167.5711 176.647 54.3248 -66.8772 67.7806 -53.5422 -170.8379 -59.1663 179.5108 62.2152 0.8936 -120.2075 121.9064 120.4149 -0.6862 -118.5723 -119.2603 119.6386 1.7525 -0.1402 -120.6742 119.9797 120.7982 0.2643 -119.0819 -120.9599 118.5061 -0.8401 -179.7607 -0.7255 -57.7452 121.2899 58.5323 -122.4326 -177.6776 2.4691 1.0373 -178.816 179.4745 -0.0456 0.6726 -178.8475 178.7043 -2.3321 -1.436 177.5276 179.998 1.3327 0.145 -178.5203 -179.7803 1.4835 1.275 -177.4612 1.9811 -177.5048 -179.0789 1.4352 -1.0774 178.9352 178.4534 -1.534 -178.8528 1.3247 -0.218 179.9594 1.1516 -179.1726 179.8259 -0.4983 -0.2686 179.7186 179.2091 -0.8037 -1.119 179.1995 178.7087 -0.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75206 LenC2= 12975 LenP2D= 40720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00214 0.00474 0.00562 0.00747 0.00927 0.01033 0.01183 0.01544 0.01696 0.01725 0.01758 0.01905 0.01970 0.02011 0.02068 0.02087 0.02113 0.02134 0.02152 0.02181 0.02215 0.02407 0.02530 0.03114 0.03164 0.04114 0.05015 0.05246 0.05600 0.05933 0.06858 0.06955 0.07041 0.07179 0.07309 0.07353 0.07936 0.08516 0.09852 0.09896 0.10889 0.10995 0.13482 0.15435 0.15493 0.15871 0.15960 0.15992 0.16002 0.16015 0.16044 0.16060 0.16117 0.16160 0.16346 0.18989 0.19258 0.20678 0.21265 0.21701 0.21982 0.22321 0.22729 0.22891 0.23497 0.23902 0.24634 0.24895 0.25714 0.27019 0.27940 0.28726 0.29589 0.30073 0.30553 0.31947 0.32426 0.32590 0.32937 0.32942 0.33058 0.33205 0.33268 0.33307 0.33337 0.33385 0.33417 0.33552 0.33599 0.33701 0.33774 0.34183 0.34309 0.34644 0.34998 0.35137 0.35243 0.36162 0.37889 0.39713 0.39946 0.41464 0.41889 0.42459 0.43395 0.46573 0.47298 0.48789 0.49117 0.49742 0.67350 0.96888 0.97516 RFO step: Lambda=-1.47809395D-08. 1 2 0.00041906 0.00000010 0.00000035 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.05840 3.07862 3.55381 3.60842 2.37363 2.80632 2.64969 2.69162 2.78112 2.80173 2.94268 2.07996 2.09132 2.93182 2.08601 2.08313 2.91192 2.08155 2.09169 2.71056 2.62957 2.76045 2.70558 2.75021 2.70321 2.69121 2.06834 2.65798 2.63642 2.05970 2.64033 2.06704 2.06774 2.69006 2.06761 2.06985 2.08359 2.10806 2.08824 2.10453 2.07844 2.09068 2.08038 1.91824 1.97285 1.75845 1.87584 1.83142 2.07644 2.16075 2.00474 2.05903 2.06911 1.96449 1.76362 1.93385 1.93432 1.98354 1.95564 1.89117 1.82230 1.90944 1.94526 1.91839 1.97598 1.89138 1.82780 1.99587 1.95638 1.92263 1.87667 1.88105 2.20228 2.23282 1.84808 2.14233 1.95513 2.18520 2.00786 2.18610 2.08891 2.08063 2.08597 2.11545 2.06276 2.10050 2.11991 2.08382 2.12704 2.07168 2.08251 2.09615 2.10420 2.12819 2.06153 2.09284 2.09078 2.08559 2.10680 2.11057 2.09452 2.07737 2.12606 2.08076 2.07593 1.92238 1.97932 1.89819 1.89516 1.88941 1.87697 1.93915 1.93367 1.92715 1.87957 1.88703 1.89566 1.89646 -0.92444 -0.31391 -3.13481 -2.26051 1.20177 0.40989 -2.69853 2.74165 -0.36676 -1.68028 1.49449 3.03900 0.93142 -1.16871 -0.39546 -2.50304 1.68001 -0.20348 2.93707 -3.03624 0.10431 -2.71815 0.38445 1.09401 -2.08658 0.78678 -1.34110 2.85475 -2.98720 1.16811 -0.91922 1.57808 -0.51053 -2.61144 -0.92714 -3.01575 1.16653 0.51025 -1.54236 2.64943 2.58228 0.52967 -1.56172 -1.54979 2.68079 0.58939 -0.47127 -2.57737 1.55813 1.57517 -0.53092 -2.67861 -2.59025 1.58684 -0.56085 -2.90357 0.23908 -0.74958 2.39308 1.29581 -1.84471 -3.05425 0.11447 0.04970 -3.06476 3.14075 0.00653 0.03331 -3.10092 3.08460 -0.10755 -0.08250 3.00854 3.10800 -0.00633 -0.00530 -3.11963 -3.06124 0.11811 0.13180 -2.97204 0.08805 -3.01543 -3.10514 0.07456 -0.05884 3.07734 3.07531 -0.07170 3.11226 0.01203 -0.06806 3.11489 0.05847 -3.11491 -3.11051 -0.00071 -0.00130 -3.13740 3.10151 -0.03459 -0.02138 -3.13127 3.07925 -0.03063 0.00002 0.00004 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 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0.00010 0.00015 0.00009 0.00008 0.00012 0.00019 0.00017 0.00021 -0.00009 -0.00011 -0.00009 -0.00005 -0.00007 -0.00006 -0.00008 -0.00010 -0.00008 -0.00006 0.00001 -0.00006 0.00001 -0.00007 0.00000 0.00007 0.00010 0.00006 0.00010 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00006 -0.00002 -0.00009 0.00001 0.00005 0.00004 0.00009 -0.00002 -0.00002 0.00005 0.00004 0.00000 0.00008 -0.00007 0.00002 -0.00006 -0.00004 -0.00006 -0.00004 0.00004 0.00002 0.00004 0.00002 -0.00002 0.00001 -0.00007 -0.00004 0.00006 0.00004 -0.00002 -0.00004 -0.00002 -0.00005 0.00000 -0.00003 0.00002 0.00005 -0.00016 0.00001 0.00000 0.00008 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00005 -0.00003 -0.00003 0.00000 0.00008 0.00005 -0.00009 -0.00005 0.00009 -0.00001 0.00007 0.00001 -0.00003 -0.00006 -0.00001 0.00002 0.00006 0.00005 0.00002 -0.00003 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00004 -0.00006 0.00001 0.00005 0.00002 -0.00004 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00047 -0.00010 -0.00047 -0.00010 -0.00049 -0.00012 -0.00029 -0.00026 -0.00027 -0.00024 -0.00027 -0.00024 0.00037 0.00039 0.00037 0.00002 0.00004 0.00003 -0.00014 -0.00026 0.00020 0.00008 0.00003 0.00017 -0.00023 -0.00009 0.00005 0.00001 0.00001 0.00026 0.00022 0.00023 0.00066 0.00064 0.00065 0.00040 0.00038 0.00039 -0.00011 -0.00015 -0.00009 -0.00014 -0.00018 -0.00013 -0.00005 -0.00009 -0.00004 0.00016 0.00016 0.00020 0.00021 0.00021 0.00025 0.00016 0.00016 0.00020 -0.00027 -0.00015 -0.00029 -0.00017 -0.00033 -0.00021 0.00012 0.00014 0.00008 0.00010 -0.00006 -0.00007 -0.00003 -0.00004 0.00002 -0.00006 0.00000 -0.00007 0.00001 0.00003 0.00003 0.00006 0.00008 -0.00005 0.00016 0.00003 -0.00002 0.00007 -0.00010 0.00000 -0.00006 -0.00004 -0.00004 -0.00002 -0.00008 -0.00006 0.00006 0.00007 -0.00003 -0.00003 -0.00005 -0.00005 0.00008 0.00006 -0.00002 -0.00004 -0.00002 -0.00001 -0.00004 -0.00003 3.05842 3.07866 3.55365 3.60843 2.37363 2.80640 2.64969 2.69163 2.78113 2.80170 2.94267 2.07995 2.09131 2.93179 2.08600 2.08314 2.91189 2.08155 2.09170 2.71055 2.62956 2.76045 2.70556 2.75021 2.70321 2.69119 2.06835 2.65801 2.63642 2.05971 2.64033 2.06704 2.06773 2.69004 2.06759 2.06985 2.08359 2.10804 2.08823 2.10450 2.07844 2.09069 2.08041 1.91819 1.97282 1.75842 1.87584 1.83150 2.07649 2.16066 2.00469 2.05912 2.06910 1.96456 1.76363 1.93382 1.93426 1.98353 1.95566 1.89123 1.82235 1.90947 1.94523 1.91840 1.97598 1.89134 1.82782 1.99585 1.95642 1.92263 1.87668 1.88101 2.20222 2.23283 1.84814 2.14235 1.95510 2.18521 2.00782 2.18613 2.08892 2.08062 2.08600 2.11543 2.06278 2.10048 2.11990 2.08381 2.12705 2.07168 2.08252 2.09611 2.10423 2.12819 2.06151 2.09285 2.09075 2.08562 2.10680 2.11058 2.09450 2.07738 2.12605 2.08075 2.07596 1.92239 1.97935 1.89818 1.89517 1.88938 1.87695 1.93916 1.93368 1.92717 1.87958 1.88701 1.89564 1.89599 -0.92454 -0.31438 -3.13491 -2.26100 1.20165 0.40960 -2.69879 2.74138 -0.36700 -1.68054 1.49426 3.03937 0.93181 -1.16834 -0.39544 -2.50299 1.68004 -0.20362 2.93681 -3.03604 0.10440 -2.71811 0.38462 1.09378 -2.08668 0.78682 -1.34109 2.85476 -2.98694 1.16833 -0.91900 1.57874 -0.50989 -2.61079 -0.92674 -3.01537 1.16692 0.51014 -1.54251 2.64934 2.58214 0.52949 -1.56185 -1.54985 2.68069 0.58936 -0.47112 -2.57721 1.55833 1.57538 -0.53071 -2.67836 -2.59009 1.58700 -0.56064 -2.90384 0.23893 -0.74987 2.39291 1.29549 -1.84492 -3.05414 0.11461 0.04978 -3.06466 3.14070 0.00646 0.03329 -3.10096 3.08462 -0.10761 -0.08249 3.00846 3.10801 -0.00630 -0.00527 -3.11958 -3.06115 0.11806 0.13196 -2.97201 0.08803 -3.01536 -3.10524 0.07456 -0.05889 3.07730 3.07526 -0.07173 3.11219 0.01197 -0.06801 3.11496 0.05845 -3.11495 -3.11056 -0.00077 -0.00122 -3.13734 3.10150 -0.03463 -0.02140 -3.13128 3.07921 -0.03067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.002287 0.000419 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.356757e-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 R38 R39 R40 R41 R42 1 1 1 1 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 2 3 5 11 10 7 10 15 21 22 8 23 24 9 25 26 10 27 28 12 14 13 16 15 17 18 29 19 20 30 18 31 32 20 33 34 35 36 37 38 39 40 1.6184 1.6291 1.8806 1.9095 1.2561 1.485 1.4022 1.4243 1.4717 1.4826 1.5572 1.1007 1.1067 1.5515 1.1039 1.1023 1.5409 1.1015 1.1069 1.4344 1.3915 1.4608 1.4317 1.4553 1.4305 1.4241 1.0945 1.4065 1.3951 1.0899 1.3972 1.0938 1.0942 1.4235 1.0941 1.0953 1.1026 1.1155 1.105 1.1137 1.0999 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 5 1 1 7 15 15 21 5 5 5 8 8 23 7 7 7 9 9 25 8 8 8 10 10 27 4 4 5 1 1 12 11 11 13 12 12 15 11 11 18 6 6 13 12 12 20 13 13 18 14 14 17 15 15 20 16 16 19 6 6 6 35 35 36 6 6 6 38 38 39 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 5 11 5 11 11 7 10 10 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 5 9 9 12 14 14 13 16 16 15 17 17 18 29 29 13 19 19 20 30 30 18 31 31 17 32 32 20 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 119.1969 109.9071 113.0357 100.7518 107.4776 104.9328 118.9713 123.802 114.8629 117.9737 118.5513 112.5569 101.0482 110.8016 110.8282 113.6483 112.05 108.3563 104.4102 109.4031 111.4552 109.9159 113.2153 108.3682 104.7255 114.3547 112.0922 110.1584 107.5252 107.7765 126.1812 127.9313 105.8874 122.7463 112.0209 125.2028 115.0419 125.2545 119.6856 119.2112 119.5175 121.2062 118.1872 120.3495 121.4619 119.3941 121.8705 118.6986 119.3192 120.1003 120.5618 121.9364 118.1167 119.9109 119.793 119.4954 120.7109 120.9265 120.0074 119.0245 121.8143 119.2189 118.9422 110.1443 113.4069 108.758 108.5849 108.255 107.5422 111.1053 110.7913 110.4174 107.6914 108.1187 108.6131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2 2 3 3 11 11 2 2 3 3 5 5 1 1 1 10 10 10 1 1 7 7 21 21 22 22 15 15 15 22 22 22 15 15 15 21 21 21 5 5 5 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 27 27 28 28 1 1 14 14 1 1 12 12 11 11 16 16 11 11 13 13 12 12 17 17 12 12 15 15 11 11 29 29 6 6 13 13 12 12 30 30 13 13 31 31 15 15 33 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 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 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 7 10 7 10 7 10 12 14 12 14 12 14 8 23 24 8 23 24 4 9 4 9 13 19 13 19 35 36 37 35 36 37 38 39 40 38 39 40 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 4 5 4 5 4 5 13 16 13 16 18 29 18 29 15 17 15 17 20 30 20 30 6 19 6 19 18 31 18 31 17 32 17 32 20 33 20 33 19 34 19 34 14 32 14 32 16 34 16 108.6592 -52.9665 -17.9855 -179.6111 -129.5178 68.8565 23.4849 -154.6142 157.0851 -21.014 -96.2727 85.6282 174.1216 53.3665 -66.9623 -22.6584 -143.4135 96.2577 -11.6585 168.2818 -173.9636 5.9767 -155.7383 22.0273 62.682 -119.5523 45.079 -76.8393 163.5654 -171.1541 66.9276 -52.6677 90.4172 -29.2513 -149.6246 -53.1212 -172.7897 66.837 29.2349 -88.3707 151.8013 147.9536 30.348 -89.48 -88.7966 153.5978 33.7698 -27.002 -147.6723 89.2743 90.2507 -30.4196 -153.473 -148.4104 90.9193 -32.1341 -166.3625 13.6985 -42.9478 137.1132 74.2447 -105.6942 -174.9958 6.5587 2.8475 -175.598 179.952 0.3739 1.9086 -177.6694 176.7344 -6.1624 -4.7267 172.3765 178.0751 -0.3629 -0.3038 -178.7417 -175.3959 6.7673 7.5514 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2477999999998 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74090 1.22758 0.97514 1.00595 1.14800 0.40555 1.80018 1.80085 1.79809 0.20812 0.20701 0.20899 0.75572 0.76431 0.72017 0.44873 0.20259 0.44491 1.13253 0.85902 0.95880 1.02319 1.25038 1.05175 1.11361 0.44042 0.31377 0.36462 1.13252 0.85906 0.95623 1.02445 1.19310 1.03236 1.18982 0.41994 0.31446 0.43408 1.13242 0.85924 0.97043 0.83814 1.09751 1.11719 1.20658 0.25430 0.31307 0.40737 1.15935 0.83083 0.81773 0.78992 1.00135 1.04111 1.01020 0.29940 0.28562 0.29820 1.15942 0.83079 0.82663 0.82107 0.90508 1.12779 0.96740 0.08291 0.31923 0.17236 1.17435 0.81430 0.73534 0.60864 0.79388 0.90259 0.92020 0.07639 0.13871 0.13321 1.17425 0.81429 0.72379 0.61595 0.91025 0.88088 0.88408 0.17322 0.12384 0.13857 1.17422 0.81423 0.72624 0.63816 0.87459 0.90884 0.91345 0.11838 0.15343 0.19590 1.17456 0.81407 0.80096 0.20087 0.86901 0.80276 0.82052 0.07481 0.09453 0.08607 1.17416 0.81371 0.74067 0.56330 0.85206 0.95717 0.88184 -0.05908 0.15064 0.19237 1.17431 0.81367 0.75215 0.47055 0.89605 0.93059 0.79373 -0.28359 -0.07731 0.15843 1.17431 0.81369 0.75362 0.45842 0.90095 0.92257 0.80092 -0.18456 -0.02933 0.16725 1.17437 0.81396 0.75421 0.55843 0.92974 0.92946 0.76063 0.10504 0.06372 0.16899 1.17438 0.81381 0.75888 0.37714 0.83936 0.93384 0.79935 -0.16460 0.01102 0.18639 1.17433 0.81390 0.75596 0.55268 0.96204 0.90120 0.76970 0.13601 0.03728 0.20613 1.17439 0.81390 0.75834 0.56172 0.94232 0.91812 0.75347 0.17610 0.07089 0.21194 1.17434 0.81410 0.75171 0.52496 0.89943 0.94825 0.78774 -0.02985 0.15397 0.21760 1.17432 0.81400 0.75024 0.53826 0.92153 0.93714 0.78418 0.14804 0.07979 0.21497 1.17437 0.81403 0.75308 0.55080 0.90654 0.95173 0.76777 0.00389 0.16797 0.21554 1.17429 0.81431 0.73452 0.69649 0.91842 0.88646 0.87371 0.21611 0.17097 0.16045 1.17429 0.81427 0.73302 0.70747 0.88911 0.93639 0.85047 0.18554 0.21750 0.14447 0.51252 0.24883 0.51100 0.23351 0.51495 0.24404 0.51439 0.24267 0.50763 0.23596 0.50693 0.23609 0.50761 0.21340 0.50394 0.20286 0.50964 0.20313 0.51763 0.24005 0.51887 0.24130 0.51769 0.24914 0.51173 0.24465 0.51694 0.28588 0.51334 0.25793 0.51479 0.27034 0.51351 0.23929 0.51481 0.26076 -1.6338 -1.1586 -4.2428 4.6918 -104.5680 -132.0056 -144.0188 -2.8982 -13.8027 4.2201 22.2961 -5.1414 -17.1547 -2.8982 -13.8027 4.2201 10.9285 43.8101 1.1972 -24.9262 36.0697 -50.2813 -1.4495 21.7653 2.3958 12.9658 -6479.0765 -1500.4017 -1125.8380 227.2260 -120.6057 240.3539 176.9460 -69.7861 112.5269 -1471.6765 -1399.0652 -499.8427 37.6237 -24.7532 89.9675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2477999999998 AuxInfo=1/0/N:21,22,20,18,8,17,16,19,14,9,7,13,12,15,11,10,6,5,4,2,3,1/E:(1,2)(20,21)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:40SO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s5;s7;s8;s4s5s9;s1;s11;s12;s11;s6s13;s12;s13;s14s17;s15;s16s19;s6;s6;s7;s7;s8;s8;s9;s9;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.618436 0.000000 1.629133 2.801034 0.000000 3.246849 3.443706 4.694380 0.000000 1.880596 2.868565 2.708105 2.371326 0.000000 6.710408 7.057516 7.691556 6.716035 7.551910 0.000000 2.906449 3.898373 2.954023 3.636263 1.485038 8.889101 0.000000 4.159911 5.066405 4.446624 3.667752 2.348726 9.401191 1.557198 0.000000 4.172789 4.745725 4.981967 2.516294 2.350195 8.844332 2.456486 1.551450 0.000000 2.904586 3.442768 4.054328 1.256070 1.402157 7.494642 2.433586 2.448836 1.540923 0.000000 1.909494 2.946875 2.858111 3.548135 3.005578 4.925313 4.207462 5.142923 5.018709 3.626337 0.000000 2.943915 3.375106 4.171567 3.543981 3.909602 3.813333 5.292654 6.039705 5.575280 4.087116 1.434366 0.000000 4.252803 4.798926 5.248008 4.699775 5.142366 2.486286 6.456954 7.104306 6.684329 5.279918 2.442339 1.460765 0.000000 2.752267 4.092099 2.977531 4.583753 3.620858 5.160257 4.487064 5.407019 5.607604 4.431642 1.391509 2.508964 2.861576 0.000000 5.454691 5.702351 6.579926 5.404655 6.301539 1.424344 7.692274 8.241637 7.622617 6.216749 3.783738 2.515332 1.455346 4.316460 0.000000 3.326201 3.108099 4.819773 3.140864 4.148669 4.305818 5.618995 6.276586 5.512030 3.997258 2.545192 1.431731 2.501040 3.833039 2.882057 0.000000 4.678421 5.583035 5.302437 5.486531 5.488767 2.900188 6.605474 7.248504 7.090276 5.821511 2.776595 2.497825 1.430475 2.440824 2.514273 3.798581 0.000000 4.108827 5.315680 4.371927 5.451853 4.873584 4.293694 5.765907 6.504985 6.630630 5.478442 2.415893 2.892550 2.472432 1.424125 3.801679 4.320975 1.397200 0.000000 5.620424 5.510492 6.960600 5.090119 6.391876 2.474414 7.858289 8.350472 7.511921 6.095781 4.278362 2.847820 2.462185 5.149128 1.406544 2.463070 3.773963 4.931798 0.000000 4.720689 4.364473 6.200608 4.032598 5.442842 3.776312 6.925994 7.446703 6.525193 5.083515 3.789434 2.439766 2.838819 4.946314 2.462282 1.395133 4.262530 5.128449 1.423519 0.000000 7.920311 8.141653 9.019169 7.468473 8.626618 1.471706 10.004975 10.383181 9.673795 8.378978 6.203321 4.977962 3.782236 6.533392 2.482177 5.177359 4.283393 5.678385 2.898632 4.312208 0.000000 7.172319 7.552163 7.915731 7.756394 8.257130 1.482609 9.520545 10.199256 9.806010 8.417445 5.381406 4.481778 3.145631 5.395196 2.499096 5.156109 3.167175 4.408619 3.595339 4.792690 2.457246 0.000000 3.084115 4.345307 2.610836 4.433815 2.139570 8.927322 1.100668 2.238604 3.395592 3.295114 4.192331 5.456283 6.487063 4.137052 7.825933 6.030383 6.411536 5.388757 8.174616 7.373600 10.131701 9.424125 0.000000 3.197788 3.817971 3.114642 4.143533 2.144482 9.607258 1.106680 2.223405 2.968007 3.011086 4.826848 5.881421 7.152080 5.229155 8.351713 6.048140 7.403969 6.584333 8.411524 7.364290 10.727201 10.201959 1.789811 0.000000 4.550710 5.687662 4.747047 4.063665 2.828353 9.199804 2.187579 1.103869 2.189128 2.947912 5.180101 6.101676 6.983999 5.207942 8.152417 6.529264 6.943806 6.145300 8.408648 7.663198 10.182270 9.986020 2.425692 3.085779 0.000000 5.028923 5.813697 5.144888 4.585050 3.294338 10.500454 2.212641 1.102345 2.229455 3.387161 6.173282 7.097384 8.193084 6.414390 9.329484 7.277825 8.330056 7.540520 9.401426 8.447156 11.476060 11.290933 2.796340 2.449464 1.789023 0.000000 4.980133 5.596923 5.860098 2.793096 3.200234 8.841058 3.401021 2.242720 1.101507 2.181199 5.505822 5.909069 6.861074 6.035841 7.697888 5.847156 7.237418 6.879827 7.584555 6.705791 9.554753 9.903303 4.207707 4.026015 2.441412 2.832076 0.000000 4.642508 4.883925 5.476800 2.920777 2.966776 9.558832 2.972321 2.218985 1.106876 2.151005 5.724145 6.205917 7.414268 6.451390 8.275067 5.928300 7.951460 7.542291 8.007974 6.893408 10.341479 10.540486 4.025261 3.092601 3.086582 2.467678 1.784087 0.000000 2.785682 4.290547 2.423874 5.009975 3.525648 6.227975 4.043122 5.075991 5.571487 4.583588 2.161796 3.486941 3.954606 1.094519 5.408807 4.706336 3.440196 2.202999 6.213440 5.914091 7.611755 6.377557 3.466510 4.753961 4.857084 5.990524 6.095231 6.413111 0.000000 2.900132 2.315834 4.481816 2.644586 3.631795 5.395350 5.066920 5.761562 4.944237 3.448359 2.815567 2.191594 3.491717 4.202336 3.971797 1.089949 4.681350 4.972665 3.449980 2.163506 6.238210 6.211325 5.613801 5.343296 6.184243 6.685626 5.411311 5.202560 4.893827 0.000000 5.770593 6.656566 6.348751 6.390796 6.513638 2.529774 7.603312 8.159353 7.990270 6.775283 3.868962 3.476434 2.171983 3.433931 2.715717 4.660498 1.093830 2.161670 4.098820 4.878943 3.816718 2.642623 7.376286 8.441066 7.768787 9.242149 8.039801 8.882398 4.350607 5.618654 0.000000 4.930471 6.245748 4.911623 6.348377 5.576720 4.934647 6.270549 6.962323 7.264561 6.253765 3.407023 3.986023 3.464312 2.181707 4.683290 5.413164 2.170482 1.094198 5.902949 6.193202 6.283589 4.873482 5.735059 7.126710 6.472065 7.950513 7.475760 8.231532 2.535091 6.048687 2.501681 0.000000 6.676685 6.457163 8.035451 5.940667 7.411516 2.718486 8.886481 9.318548 8.394079 7.020033 5.372181 3.941136 3.461465 6.220464 2.171352 3.438034 4.672621 5.913593 1.094130 2.175979 2.577485 3.831039 9.239342 9.423347 9.381028 10.358215 8.401487 8.841474 7.292231 4.331712 4.817648 6.835754 0.000000 5.326498 4.692045 6.868917 4.281186 5.937887 4.647867 7.404684 7.857652 6.789160 5.422406 4.689783 3.432146 3.933852 5.927672 3.442513 2.153605 5.356201 6.199193 2.176054 1.095319 4.940684 5.682021 7.972746 7.740326 8.178614 8.796152 6.958162 6.999530 6.845724 2.484076 5.952000 7.270265 2.484600 0.000000 7.874862 8.092863 9.085394 6.978085 8.361136 2.121152 9.746774 9.975772 9.160116 7.948100 6.231366 4.974762 3.929831 6.654460 2.676378 5.031312 4.540508 5.894664 2.804340 4.100057 1.102590 3.406498 9.958433 10.492414 9.771076 11.053612 8.943844 9.808148 7.734158 6.042004 4.177681 6.545984 2.434389 4.632496 0.000000 8.340152 8.361090 9.481564 7.934984 9.168544 2.171343 10.589199 11.035235 10.261722 8.911946 6.726928 5.421378 4.365679 7.187840 2.952246 5.410166 5.047210 6.437731 2.992920 4.375213 1.115536 2.827068 10.765164 11.231981 10.923719 12.117666 10.196296 10.846702 8.271923 6.425802 4.680654 7.105420 2.358558 4.832715 1.801149 0.000000 8.745482 9.082712 9.746452 8.362283 9.426341 2.105468 10.755394 11.103181 10.463868 9.216364 6.950549 5.830295 4.517213 7.099381 3.380536 6.177947 4.718564 6.076814 3.980670 5.388786 1.105047 2.640398 10.808589 11.529543 10.814591 12.200873 10.297368 11.190140 8.144258 7.252396 4.019414 6.516164 3.674370 6.041041 1.788899 1.791271 0.000000 7.738204 7.917212 8.514396 8.359098 8.941920 2.151157 10.244933 10.983857 10.528339 9.088507 6.058373 5.070694 3.886862 6.209551 3.039695 5.531720 4.137124 5.347455 3.803543 5.005017 2.688000 1.113668 10.193246 10.851206 10.848313 12.067411 10.665977 11.191447 7.185390 6.551778 3.728172 5.858846 3.818627 5.760001 3.739317 2.598276 2.910059 0.000000 6.448960 6.905062 7.043092 7.449235 7.659664 2.136699 8.856882 9.652889 9.388516 7.985478 4.691999 4.001164 2.767608 4.596113 2.626701 4.863243 2.605468 3.659288 3.826317 4.785851 3.408683 1.099862 8.685016 9.506817 9.457859 10.727320 9.584865 10.132286 5.516781 5.856710 2.294165 4.121073 4.310423 5.754079 4.241770 3.784530 3.685447 1.787291 0.000000 7.967841 8.484678 8.615363 8.519806 8.962477 2.136952 10.166036 10.783326 10.454572 9.132092 6.116289 5.331168 3.915986 5.928795 3.373084 6.111564 3.601147 4.758596 4.526037 5.770121 2.780947 1.106342 9.998212 10.911761 10.469967 11.877066 10.486863 11.252977 6.857013 7.176454 2.781332 5.001316 4.694508 6.667656 3.724504 3.296883 2.503551 1.797381 1.791773 0.000000 0.5311645 0.1502005 0.1394550 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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 14878 NPrTT= 75206 LenC2= 12800 LenP2D= 39842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.89D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 254 254 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1351.48557060807 -1351.64846739834 -0.162896790264 -1351.72749508793 -0.079027689590 -1350.74020920606 0.987285881869 -1352.10227587587 -1.362066669809 -1352.13595674801 -0.033680872140 -1352.18047457743 -0.044517829427 -1352.18316516487 -0.002690587432 -1352.18379032364 -0.000625158779 -1352.18384119206 -0.000050868418 -1352.18384818170 -0.000006989635 -1352.18393345840 -0.000085276705 -1352.18393643223 -0.000002973830 -1352.18393435448 0.000002077751 -1352.18393706965 -0.000002715165 -1352.18393717291 -0.000000103265 -1352.18393717529 -0.000000002381 -1352.18393717536 -0.000000000062 -1352.18393717550 -0.000000000139 -1352.18393717549 0.000000000006 -1352.18393718 20 1.348465599862e+03 -7.233870779248e+03 2.501466684853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.42798187e-01 -4.55823095e-01 -1.66925635e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029027300 -0.004531506 -0.108158812 0.000825096 0.154021520 0.112324029 0.071517652 -0.146520421 0.059444607 -0.049469193 0.050177887 -0.004215126 0.046686079 0.002543923 -0.049996948 -0.004543506 0.016787525 0.007007929 -0.001512007 -0.013463303 0.013876793 0.007888078 -0.002102405 -0.004641350 0.006076316 0.003686364 -0.007592465 0.029706974 -0.037476553 0.008367344 -0.061155279 -0.009351643 -0.023166230 0.008675934 0.013456917 0.005951029 -0.009188119 -0.000905616 -0.002502859 0.010919543 -0.019519772 0.000229549 -0.006898796 -0.022626608 -0.008844447 0.020993943 0.000446847 0.007083599 -0.014640373 0.003414203 -0.003752602 0.004929042 -0.006364790 0.000730881 0.002527150 0.011446280 0.001397547 -0.011286639 0.011062067 -0.001459053 0.004194184 -0.012354878 -0.006097560 0.002341553 -0.013390688 -0.007631170 0.001468246 0.003264863 0.001592860 -0.003536500 -0.000506530 -0.003372477 -0.001057517 -0.000518498 0.001217144 -0.001126704 -0.000650260 0.001239153 -0.002696261 0.000803629 0.002317604 -0.003231249 -0.000091199 0.001693882 -0.000149963 0.003782978 0.001176521 -0.008558676 -0.002305774 -0.001731852 0.000503170 0.003281650 0.000123225 -0.000402121 -0.003684402 -0.000875878 -0.004782835 0.002194561 -0.001630656 0.001732681 0.002044563 0.000953149 0.000802718 0.000122369 0.000736372 -0.003353730 0.006476337 0.005285597 -0.002357162 -0.000153065 0.000273279 -0.000916270 0.008303834 0.002688733 0.000805384 -0.000107533 0.000400561 -0.002703542 -0.000692873 -0.000441903 0.154021520 0.028852883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1352.26680074910 -1352.26680769782 -0.000006948727 -1352.26680755871 0.000000139111 -1352.26680771927 -0.000000160556 -1352.26680773527 -0.000000015998 -1352.26680773764 -0.000000002369 -1352.26680773842 -0.000000000780 -1352.26680773862 -0.000000000199 -1352.26680773856 0.000000000059 -1352.26680774 9 1.346567729512e+03 -7.105368179123e+03 2.438700935173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.309836 -18.771152 -18.767455 -18.745242 -14.048829 -14.022080 -10.010753 -9.963085 -9.951069 -9.948854 -9.939928 -9.932137 -9.931333 -9.930419 -9.929204 -9.923436 -9.922384 -9.921772 -9.919425 -9.907852 -9.906168 -9.897238 -7.899758 -5.919449 -5.918406 -5.916896 -0.984067 -0.955124 -0.885875 -0.868348 -0.862583 -0.808454 -0.757439 -0.731169 -0.715994 -0.688391 -0.675654 -0.662029 -0.656425 -0.636653 -0.602110 -0.571128 -0.568744 -0.559623 -0.537572 -0.505669 -0.476627 -0.468407 -0.462845 -0.459603 -0.448248 -0.436917 -0.431464 -0.424444 -0.410965 -0.407752 -0.401670 -0.392345 -0.386767 -0.383532 -0.380803 -0.370450 -0.365374 -0.359218 -0.357477 -0.353213 -0.346973 -0.345048 -0.340401 -0.332308 -0.317488 -0.312496 -0.304505 -0.301946 -0.273819 -0.264729 -0.250649 -0.247264 -0.238802 -0.234079 -0.229495 -0.221089 -0.209825 -0.172288 -0.101520 -0.088324 -0.054657 -0.044407 -0.037886 -0.004065 -0.001799 0.016755 0.038458 0.070569 0.071301 0.083928 0.085227 0.093209 0.099616 0.103811 0.107771 0.120206 0.124749 0.133471 0.134769 0.137282 0.145346 0.149896 0.154036 0.156867 0.160592 0.162453 0.173013 0.177974 0.188284 0.191585 0.194990 0.201932 0.207541 0.215260 0.217773 0.222600 0.227664 0.237858 0.243353 0.246177 0.252643 0.263334 0.267673 0.270164 0.276503 0.280486 0.285446 0.294775 0.297751 0.309476 0.316381 0.324548 0.326173 0.330000 0.337999 0.346064 0.348619 0.355253 0.355651 0.362288 0.367854 0.370270 0.376141 0.383713 0.389467 0.394227 0.401020 0.403668 0.411177 0.413155 0.416179 0.424461 0.431074 0.440548 0.452582 0.457145 0.468755 0.475359 0.479751 0.510960 0.515554 0.516640 0.528940 0.539374 0.561192 0.575528 0.587961 0.590785 0.602198 0.603694 0.617759 0.621130 0.643081 0.646937 0.670479 0.675583 0.694650 0.710977 0.729075 0.744552 0.754846 0.770152 0.776372 0.777565 0.790259 0.798604 0.816020 0.838234 0.841967 0.852149 0.862618 0.890056 0.904961 0.911619 0.914747 0.925930 0.932566 0.946198 0.970216 0.977149 0.990554 0.998350 1.009385 1.020555 1.033149 1.038854 1.057194 1.065990 1.077300 1.086269 1.106248 1.111675 1.119616 1.125531 1.147891 1.180025 1.188017 1.209782 1.227919 1.234957 1.244887 1.289888 1.300472 1.331447 1.342980 1.385987 1.454411 1.471670 1.484584 1.549418 1.605304 1.703729 5.069297 5.122682 5.171885 7.410413 22.264840 22.384958 22.482914 22.514522 22.538550 22.566123 22.570767 22.587553 22.600104 22.619672 22.639728 22.659621 22.707931 22.713831 22.769481 22.790082 31.466796 31.557009 41.432750 41.462204 41.559313 191.656417 121.098424 29.118164 29.118381 29.116980 22.045797 22.048358 15.957783 15.952672 15.955642 15.959004 15.953674 15.953875 15.953359 15.957515 15.957581 15.955026 15.953958 15.957972 15.956206 15.954961 15.954049 15.953333 18.408969 17.471141 17.477225 17.478018 2.528069 2.574509 2.832712 1.780189 2.054826 1.545071 1.563281 1.780321 1.602481 1.623315 1.763062 1.637863 1.483972 2.278974 1.567226 1.528398 1.586651 1.428346 1.506872 1.774036 1.426790 1.585356 1.298849 1.325400 1.371402 1.535212 1.445383 1.197598 1.347735 1.771995 1.794111 1.729882 1.172206 1.376897 1.588769 1.312538 1.162417 1.171086 1.434430 1.244125 1.822559 1.362477 1.288336 1.308305 1.483629 1.443200 1.120894 1.371567 1.380942 2.000456 2.155482 2.202697 2.356683 1.309608 1.772044 1.585635 2.339049 1.579880 2.776549 2.214731 1.469680 2.474088 2.180415 2.584277 2.182099 2.833335 1.665258 1.303052 1.499565 1.267125 1.052833 1.276398 1.237821 1.256496 1.274868 1.218407 1.246296 1.752276 1.188234 1.486331 1.191267 1.287082 1.267678 1.726674 1.262147 1.221566 1.256026 1.496163 1.254870 1.129704 1.240132 1.564640 1.479309 1.338110 1.391897 1.559474 1.300447 1.422449 1.439851 1.355794 1.594214 1.310137 1.560648 1.428875 1.544211 1.812630 1.617625 1.632703 1.416097 1.622804 1.482645 1.927281 2.176347 1.695178 1.624478 2.049818 1.898985 2.122666 1.731527 1.700031 1.631164 1.957005 1.737522 2.054020 1.721550 1.731571 2.091230 2.371471 2.063314 1.986618 2.263023 2.127646 2.177707 1.807185 1.923420 1.894225 2.054774 2.002975 1.821318 2.533124 2.301933 2.621558 2.108151 2.156151 1.972206 2.355347 2.539657 2.390317 2.328144 2.250158 2.480534 2.500899 3.143158 2.620975 2.369215 2.602040 2.396652 2.521712 2.419141 2.279227 2.518827 2.503880 2.481523 2.442050 2.336283 2.470354 2.648192 2.682356 2.518610 2.924991 2.846995 2.720015 2.958579 2.954423 2.876366 3.034519 2.900992 2.856934 2.980077 2.849131 2.974015 2.917644 2.917608 2.669565 2.766150 2.969955 2.803993 2.712860 2.684896 2.928796 2.612136 2.655803 2.695218 2.730003 2.859798 2.752422 2.822068 2.833942 2.959490 2.952872 3.045204 2.954925 3.127484 3.300888 2.990804 3.216145 3.982310 3.405683 3.050879 4.193146 4.728223 5.157395 13.857185 13.814789 13.863180 29.771705 57.410055 57.408878 57.405981 57.409454 57.389616 57.405223 57.397048 57.396671 57.405311 57.407188 57.373280 57.403989 57.402746 57.400669 57.391167 57.379103 80.073943 80.069693 105.854572 105.850981 105.844253 495.439107 1.346567729512D+03 PT10715.600S 2017-10-19T15:59:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.137222 -0.508085 -0.555992 -0.196257 -0.533698 -0.212689 -0.297592 -0.439110 -0.517434 0.261846 -0.266835 0.371419 0.222149 -0.258556 0.270426 -0.309220 -0.381184 -0.242247 -0.362467 -0.305718 -0.645718 -0.652537 0.238648 0.255488 0.241016 0.242937 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9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74106 1.22733 0.97847 1.00448 1.14136 0.60406 1.79735 1.79678 1.79551 0.20970 0.20786 0.20987 0.69768 0.70956 0.67364 0.50956 0.26396 0.45706 1.13287 0.85886 0.98252 1.01794 1.24290 0.94127 1.07561 0.48786 0.34103 0.40806 1.13285 0.85889 0.97972 1.01384 1.18696 0.91200 1.16807 0.47093 0.33470 0.46794 1.13252 0.85916 0.97463 0.85955 1.09450 1.08595 1.19864 0.28800 0.31970 0.41960 1.15954 0.83071 0.83354 0.80349 0.97235 1.04669 0.95768 0.26504 0.25718 0.31206 1.15919 0.83109 0.81125 0.75635 0.92948 1.04655 1.08567 0.08429 0.20659 0.28937 1.17435 0.81429 0.73745 0.62230 0.78445 0.92662 0.91130 0.06148 0.18450 0.10885 1.17429 0.81427 0.72526 0.62943 0.92820 0.87121 0.86009 0.21741 0.10850 0.09654 1.17426 0.81422 0.72682 0.64666 0.87063 0.88772 0.92142 0.12781 0.10894 0.22667 1.17461 0.81413 0.79758 0.22947 0.86295 0.79651 0.80621 0.08220 0.08503 0.09262 1.17446 0.81368 0.74536 0.64754 0.76291 0.94274 0.84932 -0.02185 0.09582 0.21024 1.17435 0.81374 0.75344 0.48192 0.87953 0.93079 0.79350 -0.31682 -0.08649 0.15925 1.17433 0.81376 0.75018 0.48177 0.88536 0.91385 0.80754 -0.12938 -0.03945 0.16415 1.17438 0.81401 0.75539 0.55638 0.92395 0.92181 0.77151 0.12809 0.04807 0.17150 1.17439 0.81390 0.76034 0.36075 0.83522 0.93421 0.79617 -0.12267 -0.05042 0.19471 1.17433 0.81397 0.75345 0.56274 0.95458 0.89122 0.78095 0.16921 0.05237 0.21492 1.17439 0.81395 0.75596 0.55738 0.93014 0.90857 0.77172 0.16732 0.07081 0.21929 1.17437 0.81413 0.75116 0.54092 0.88673 0.93966 0.79057 -0.01040 0.16268 0.21523 1.17433 0.81405 0.74816 0.55189 0.92236 0.91939 0.78916 0.10178 0.09311 0.25402 1.17441 0.81405 0.75456 0.55188 0.90152 0.94817 0.75627 0.00179 0.14894 0.22030 1.17427 0.81435 0.73347 0.70511 0.88765 0.88594 0.90794 0.18336 0.16827 0.19061 1.17428 0.81431 0.73181 0.72021 0.91687 0.88373 0.87565 0.19619 0.17484 0.17060 0.51189 0.22721 0.51303 0.24283 0.51351 0.24913 0.51272 0.25390 0.50911 0.23316 0.50670 0.24468 0.50617 0.20319 0.50712 0.19907 0.51454 0.20873 0.51462 0.24513 0.51688 0.24105 0.51555 0.25477 0.51154 0.23991 0.50970 0.28560 0.51225 0.25932 0.51023 0.27046 0.51317 0.22346 0.51281 0.25998 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.974713 -0.488926 -0.525896 -0.232257 -0.438269 -0.199836 -0.325594 -0.425193 -0.505156 0.258714 -0.220220 0.416799 0.177887 -0.265100 0.303409 -0.367736 -0.369510 -0.265052 -0.368265 -0.271903 -0.650972 -0.658490 0.260892 0.244139 0.237364 0.233380 0.257734 0.248621 0.290636 0.293808 0.276731 0.240252 0.242072 0.229678 0.248545 0.204701 0.228425 0.219306 0.263366 0.227207 0.00000 -1.10200954e+00 -7.53798198e-01 -1.66299565e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8010 -1.9160 -4.2269 5.4207 -95.6352 -132.7755 -147.6745 -3.4832 -11.9545 5.1620 29.7265 -7.4137 -22.3128 -3.4832 -11.9545 5.1620 -12.3072 29.3309 9.3259 -33.3248 17.8890 -55.1601 -7.7404 13.8727 1.2235 14.4399 -6800.6040 -1571.5880 -1126.3698 244.1290 -97.5336 258.6408 162.1233 -80.3271 101.9189 -1579.0182 -1521.9505 -515.0771 38.1804 -7.2478 103.4849 0 -1352.2668077 8.694E-9 1.172E-5 22.1009511,-5.5119194,-16.5890317,-2.5896971,-8.8878919,3.8377973 C01 [X(C16H18N2O3S1)] -1.1020095 -0.7537982 -1.6629956 @ 0.000004415 0.000026029 -0.000057670 0.000002909 0.000026514 0.000007243 0.000014190 -0.000030950 0.000015353 0.000004797 -0.000005469 0.000004364 -0.000042803 -0.000004510 0.000040243 -0.000028632 -0.000004337 -0.000006728 0.000033924 -0.000013395 0.000002463 -0.000014667 -0.000001178 0.000000556 -0.000012685 0.000000023 0.000004107 0.000008412 -0.000014697 -0.000014745 -0.000015389 -0.000001321 -0.000003772 0.000011534 0.000012991 0.000008213 -0.000006837 -0.000006182 0.000002634 0.000001395 0.000014835 0.000003821 0.000025293 0.000001710 -0.000001639 -0.000010880 -0.000000493 -0.000004795 -0.000002199 -0.000005883 0.000009036 0.000003382 -0.000006304 0.000002290 0.000010538 0.000007583 0.000001747 -0.000005399 0.000006547 -0.000005695 0.000001868 0.000002799 0.000009883 0.000016855 0.000017244 0.000004909 -0.000003703 0.000003159 -0.000002227 -0.000006689 0.000003434 -0.000002397 0.000004920 -0.000003708 0.000000797 0.000003195 -0.000007982 -0.000000226 0.000002210 -0.000006294 -0.000001866 0.000002978 -0.000001870 -0.000006168 0.000000133 -0.000001153 0.000005616 0.000004531 -0.000001622 -0.000006380 -0.000001060 0.000003707 0.000001497 -0.000001867 0.000002615 0.000007042 0.000000880 -0.000004623 -0.000002371 0.000003821 -0.000001069 -0.000004693 -0.000002998 -0.000004230 -0.000004781 0.000000621 -0.000002820 -0.000009118 -0.000001263 -0.000000049 -0.000001497 -0.000001711 -0.000000647 -0.000000618 -0.000002509 0.000003305 0.000002761 -0.000001507 -0.000001708 0.000002809 300.2477999999998 AuxInfo=1/0/N:21,22,20,18,8,17,16,19,14,9,7,13,12,15,11,10,6,5,4,2,3,1/E:(1,2)(20,21)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:40SO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s5;s7;s8;s4s5s9;s1;s11;s12;s11;s6s13;s12;s13;s14s17;s15;s16s19;s6;s6;s7;s7;s8;s8;s9;s9;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000191914 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H18N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2477999999998 0 1 AuxInfo=1/0/N:21,22,20,18,8,17,16,19,14,9,7,13,12,15,11,10,6,5,4,2,3,1/E:(1,2)(20,21)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:40SO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s5;s7;s8;s4s5s9;s1;s11;s12;s11;s6s13;s12;s13;s14s17;s15;s16s19;s6;s6;s7;s7;s8;s8;s9;s9;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31614.inp" -scrdir="/scratch/" chk=000191914-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 000191914 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000047 0.063211 0.020238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.492121e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1967.8327758020 264 612 264 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2477999999998 AuxInfo=1/0/N:21,22,20,18,8,17,16,19,14,9,7,13,12,15,11,10,6,5,4,2,3,1/E:(1,2)(20,21)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:40SO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s5;s7;s8;s4s5s9;s1;s11;s12;s11;s6s13;s12;s13;s14s17;s15;s16s19;s6;s6;s7;s7;s8;s8;s9;s9;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.618437 0.000000 1.629132 2.801033 0.000000 3.246849 3.443706 4.694379 0.000000 1.880596 2.868566 2.708105 2.371325 0.000000 6.710409 7.057516 7.691557 6.716036 7.551910 0.000000 2.906449 3.898373 2.954023 3.636262 1.485038 8.889102 0.000000 4.159910 5.066405 4.446624 3.667751 2.348725 9.401191 1.557198 0.000000 4.172788 4.745725 4.981966 2.516293 2.350194 8.844332 2.456485 1.551450 0.000000 2.904586 3.442768 4.054328 1.256070 1.402156 7.494642 2.433586 2.448836 1.540923 0.000000 1.909494 2.946875 2.858111 3.548134 3.005578 4.925314 4.207461 5.142922 5.018709 3.626336 0.000000 2.943915 3.375106 4.171566 3.543981 3.909602 3.813334 5.292653 6.039704 5.575279 4.087115 1.434366 0.000000 4.252803 4.798926 5.248008 4.699775 5.142366 2.486286 6.456955 7.104306 6.684330 5.279918 2.442340 1.460765 0.000000 2.752267 4.092099 2.977531 4.583753 3.620858 5.160258 4.487064 5.407019 5.607604 4.431641 1.391509 2.508964 2.861577 0.000000 5.454692 5.702351 6.579926 5.404656 6.301539 1.424344 7.692274 8.241637 7.622618 6.216749 3.783738 2.515332 1.455346 4.316460 0.000000 3.326202 3.108099 4.819773 3.140864 4.148669 4.305818 5.618994 6.276586 5.512030 3.997257 2.545192 1.431731 2.501040 3.833038 2.882057 0.000000 4.678421 5.583034 5.302438 5.486531 5.488766 2.900189 6.605474 7.248503 7.090275 5.821511 2.776595 2.497825 1.430476 2.440824 2.514273 3.798581 0.000000 4.108827 5.315680 4.371927 5.451853 4.873583 4.293694 5.765907 6.504985 6.630629 5.478441 2.415893 2.892549 2.472433 1.424125 3.801679 4.320975 1.397200 0.000000 5.620424 5.510491 6.960600 5.090118 6.391876 2.474414 7.858288 8.350471 7.511920 6.095780 4.278362 2.847820 2.462184 5.149128 1.406545 2.463070 3.773964 4.931798 0.000000 4.720690 4.364472 6.200608 4.032598 5.442842 3.776312 6.925994 7.446702 6.525193 5.083515 3.789434 2.439767 2.838819 4.946315 2.462283 1.395133 4.262530 5.128449 1.423518 0.000000 7.920310 8.141652 9.019168 7.468472 8.626617 1.471706 10.004975 10.383181 9.673794 8.378977 6.203321 4.977962 3.782236 6.533392 2.482176 5.177358 4.283393 5.678384 2.898632 4.312207 0.000000 7.172318 7.552162 7.915731 7.756393 8.257130 1.482609 9.520545 10.199255 9.806009 8.417444 5.381405 4.481777 3.145631 5.395196 2.499095 5.156108 3.167175 4.408619 3.595338 4.792690 2.457245 0.000000 3.084114 4.345306 2.610836 4.433815 2.139569 8.927322 1.100668 2.238603 3.395592 3.295113 4.192331 5.456283 6.487063 4.137052 7.825932 6.030382 6.411535 5.388756 8.174615 7.373599 10.131700 9.424124 0.000000 3.197788 3.817972 3.114642 4.143533 2.144482 9.607259 1.106680 2.223405 2.968007 3.011087 4.826848 5.881421 7.152080 5.229155 8.351713 6.048140 7.403969 6.584333 8.411524 7.364290 10.727201 10.201959 1.789811 0.000000 4.550710 5.687663 4.747047 4.063665 2.828352 9.199805 2.187579 1.103869 2.189128 2.947912 5.180101 6.101676 6.984000 5.207942 8.152417 6.529264 6.943806 6.145300 8.408648 7.663198 10.182270 9.986020 2.425691 3.085778 0.000000 5.028922 5.813697 5.144888 4.585050 3.294337 10.500454 2.212641 1.102345 2.229455 3.387161 6.173281 7.097384 8.193084 6.414390 9.329484 7.277824 8.330055 7.540519 9.401425 8.447156 11.476059 11.290932 2.796340 2.449464 1.789022 0.000000 4.980133 5.596923 5.860098 2.793095 3.200234 8.841059 3.401021 2.242720 1.101508 2.181199 5.505821 5.909069 6.861074 6.035841 7.697888 5.847156 7.237418 6.879827 7.584555 6.705791 9.554752 9.903303 4.207706 4.026015 2.441412 2.832075 0.000000 4.642507 4.883925 5.476800 2.920777 2.966775 9.558832 2.972320 2.218984 1.106876 2.151005 5.724144 6.205916 7.414268 6.451390 8.275067 5.928300 7.951460 7.542290 8.007973 6.893407 10.341478 10.540485 4.025260 3.092601 3.086582 2.467678 1.784087 0.000000 2.785682 4.290548 2.423875 5.009975 3.525649 6.227975 4.043123 5.075991 5.571488 4.583589 2.161797 3.486941 3.954607 1.094518 5.408807 4.706335 3.440196 2.202999 6.213440 5.914091 7.611755 6.377557 3.466511 4.753962 4.857085 5.990524 6.095232 6.413111 0.000000 2.900132 2.315833 4.481815 2.644586 3.631794 5.395351 5.066919 5.761561 4.944237 3.448359 2.815566 2.191594 3.491717 4.202336 3.971798 1.089949 4.681350 4.972665 3.449980 2.163507 6.238210 6.211324 5.613800 5.343295 6.184243 6.685626 5.411311 5.202560 4.893828 0.000000 5.770594 6.656566 6.348751 6.390796 6.513638 2.529774 7.603312 8.159352 7.990269 6.775282 3.868962 3.476433 2.171983 3.433932 2.715717 4.660498 1.093831 2.161670 4.098820 4.878943 3.816718 2.642624 7.376286 8.441067 7.768787 9.242149 8.039801 8.882398 4.350607 5.618654 0.000000 4.930471 6.245748 4.911624 6.348377 5.576720 4.934647 6.270549 6.962323 7.264561 6.253765 3.407024 3.986023 3.464312 2.181707 4.683289 5.413163 2.170481 1.094199 5.902949 6.193202 6.283588 4.873482 5.735059 7.126710 6.472066 7.950513 7.475760 8.231532 2.535092 6.048687 2.501681 0.000000 6.676685 6.457163 8.035452 5.940667 7.411516 2.718486 8.886481 9.318548 8.394079 7.020033 5.372181 3.941136 3.461465 6.220464 2.171353 3.438035 4.672622 5.913593 1.094130 2.175979 2.577485 3.831039 9.239342 9.423347 9.381028 10.358215 8.401487 8.841473 7.292231 4.331713 4.817648 6.835754 0.000000 5.326499 4.692045 6.868917 4.281186 5.937887 4.647867 7.404683 7.857651 6.789160 5.422406 4.689783 3.432146 3.933851 5.927673 3.442514 2.153605 5.356201 6.199193 2.176054 1.095319 4.940684 5.682020 7.972746 7.740326 8.178614 8.796152 6.958162 6.999530 6.845724 2.484077 5.952000 7.270265 2.484600 0.000000 7.874863 8.092863 9.085394 6.978085 8.361137 2.121152 9.746774 9.975772 9.160117 7.948100 6.231366 4.974762 3.929831 6.654460 2.676378 5.031312 4.540509 5.894664 2.804341 4.100057 1.102590 3.406498 9.958432 10.492415 9.771077 11.053612 8.943844 9.808149 7.734159 6.042005 4.177681 6.545984 2.434389 4.632497 0.000000 8.340152 8.361089 9.481564 7.934984 9.168544 2.171342 10.589198 11.035235 10.261721 8.911945 6.726928 5.421378 4.365678 7.187840 2.952245 5.410165 5.047209 6.437730 2.992920 4.375213 1.115536 2.827068 10.765163 11.231981 10.923719 12.117665 10.196296 10.846701 8.271922 6.425802 4.680654 7.105420 2.358557 4.832715 1.801148 0.000000 8.745483 9.082712 9.746452 8.362284 9.426341 2.105467 10.755395 11.103181 10.463868 9.216364 6.950549 5.830295 4.517213 7.099382 3.380536 6.177947 4.718564 6.076815 3.980670 5.388786 1.105047 2.640398 10.808588 11.529543 10.814592 12.200872 10.297368 11.190139 8.144258 7.252396 4.019414 6.516164 3.674370 6.041041 1.788899 1.791271 0.000000 7.738204 7.917212 8.514396 8.359098 8.941920 2.151157 10.244933 10.983857 10.528338 9.088507 6.058373 5.070694 3.886862 6.209551 3.039694 5.531720 4.137124 5.347456 3.803544 5.005017 2.688000 1.113668 10.193246 10.851206 10.848313 12.067411 10.665977 11.191446 7.185390 6.551778 3.728172 5.858846 3.818627 5.760001 3.739317 2.598276 2.910059 0.000000 6.448961 6.905062 7.043092 7.449236 7.659665 2.136700 8.856882 9.652889 9.388516 7.985478 4.692000 4.001164 2.767608 4.596113 2.626702 4.863243 2.605469 3.659288 3.826318 4.785852 3.408683 1.099861 8.685016 9.506818 9.457860 10.727320 9.584865 10.132286 5.516781 5.856710 2.294166 4.121073 4.310424 5.754080 4.241770 3.784530 3.685448 1.787291 0.000000 7.967840 8.484677 8.615363 8.519806 8.962477 2.136951 10.166036 10.783325 10.454572 9.132091 6.116289 5.331168 3.915985 5.928795 3.373083 6.111564 3.601147 4.758596 4.526037 5.770120 2.780947 1.106342 9.998211 10.911761 10.469967 11.877065 10.486863 11.252976 6.857012 7.176454 2.781332 5.001316 4.694508 6.667656 3.724504 3.296883 2.503551 1.797381 1.791772 0.000000 C16H18N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2477999999998 AuxInfo=1/0/N:21,22,20,18,8,17,16,19,14,9,7,13,12,15,11,10,6,5,4,2,3,1/E:(1,2)(20,21)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:40SO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s5;s7;s8;s4s5s9;s1;s11;s12;s11;s6s13;s12;s13;s14s17;s15;s16s19;s6;s6;s7;s7;s8;s8;s9;s9;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5311645 0.1502005 0.1394550 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= 14878 NPrTT= 75206 LenC2= 12800 LenP2D= 39842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.89D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 254 254 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1351.50731811832 -1351.62740784036 -0.120089722040 -1351.58646989211 0.040937948248 -1349.12099993902 2.465469953094 -1349.12095013532 0.000049803699 -1349.00341598437 0.117534150947 -1347.38395799449 1.619457989882 -1338.56572741714 8.818230577346 -1351.16676581504 -12.601038397894 -1345.80491306131 5.361852753724 -1351.88743149246 -6.082518431152 -1352.18953894023 -0.302107447766 -1352.20070127089 -0.011162330658 -1352.26182968381 -0.061128412925 -1352.26543804677 -0.003608362953 -1352.26614572938 -0.000707682611 -1352.26648485013 -0.000339120751 -1352.26661001632 -0.000125166190 -1352.26672078182 -0.000110765500 -1352.26676905304 -0.000048271217 -1352.26677375605 -0.000004703013 -1352.26677445153 -0.000000695478 -1352.26677457572 -0.000000124191 -1352.26677460124 -0.000000025521 -1352.26677460861 -0.000000007370 -1352.26677460925 -0.000000000641 -1352.26677460926 -0.000000000006 -1352.26677460930 -0.000000000042 -1352.26677461 28 1.346568051104e+03 -7.105369139837e+03 2.438701538323e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 7.62D+02 1.30D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 2.26D+02 2.95D+00. 120 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.04D+00 1.85D-01. 120 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 4.69D-04 1.33D-03. 89 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 7.97D-08 3.43D-05. 13 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 8.41D-12 3.17D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 3.23D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 585 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.498 -16.618 223.277 -7.901 -23.168 160.706 551.439 -73.959 537.199 -43.020 -102.903 339.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6199.100S 2017-10-19T16:25:53.000+02:00 -88.30982 -18.77115 -18.76744 -18.74526 -14.04881 -14.02209 -10.01075 -9.96307 -9.95108 -9.94885 -9.93992 -9.93212 -9.93132 -9.93042 -9.92920 -9.92342 -9.92236 -9.92177 -9.91943 -9.90785 -9.90617 -9.89723 -7.89975 -5.91944 -5.91840 -5.91689 -0.98406 -0.95513 -0.88587 -0.86835 -0.86258 -0.80845 -0.75744 -0.73116 -0.71599 -0.68839 -0.67565 -0.66203 -0.65642 -0.63665 -0.60211 -0.57112 -0.56874 -0.55962 -0.53757 -0.50567 -0.47663 -0.46840 -0.46284 -0.45960 -0.44825 -0.43692 -0.43146 -0.42444 -0.41096 -0.40775 -0.40167 -0.39234 -0.38677 -0.38353 -0.38080 -0.37044 -0.36537 -0.35921 -0.35748 -0.35321 -0.34698 -0.34504 -0.34040 -0.33231 -0.31749 -0.31249 -0.30450 -0.30195 -0.27382 -0.26472 -0.25064 -0.24726 -0.23880 -0.23408 -0.22949 -0.22109 -0.20984 -0.17229 -0.10151 -0.08831 -0.05465 -0.04440 -0.03789 -0.00407 -0.00179 0.01676 0.03846 0.07056 0.07131 0.08393 0.08523 0.09322 0.09963 0.10382 0.10779 0.12021 0.12475 0.13347 0.13478 0.13729 0.14535 0.14990 0.15404 0.15688 0.16059 0.16246 0.17302 0.17796 0.18830 0.19160 0.19499 0.20194 0.20755 0.21527 0.21778 0.22261 0.22769 0.23789 0.24337 0.24621 0.25267 0.26337 0.26767 0.27018 0.27655 0.28051 0.28551 0.29482 0.29778 0.30952 0.31643 0.32455 0.32618 0.33005 0.33802 0.34606 0.34864 0.35526 0.35569 0.36230 0.36789 0.37027 0.37616 0.38371 0.38950 0.39424 0.40101 0.40369 0.41119 0.41317 0.41619 0.42449 0.43109 0.44054 0.45259 0.45717 0.46877 0.47538 0.47973 0.51095 0.51557 0.51665 0.52893 0.53938 0.56117 0.57552 0.58794 0.59079 0.60220 0.60369 0.61776 0.62115 0.64307 0.64691 0.67051 0.67559 0.69461 0.71095 0.72905 0.74453 0.75484 0.77016 0.77636 0.77756 0.79027 0.79863 0.81603 0.83824 0.84196 0.85215 0.86263 0.89004 0.90498 0.91162 0.91477 0.92594 0.93259 0.94621 0.97024 0.97716 0.99056 0.99835 1.00939 1.02056 1.03317 1.03884 1.05719 1.06599 1.07731 1.08624 1.10625 1.11171 1.11962 1.12553 1.14794 1.18004 1.18806 1.20981 1.22796 1.23495 1.24488 1.28991 1.30050 1.33145 1.34300 1.38598 1.45443 1.47167 1.48458 1.54942 1.60530 1.70371 5.06932 5.12269 5.17187 7.41043 22.26485 22.38496 22.48292 22.51453 22.53855 22.56613 22.57077 22.58756 22.60011 22.61968 22.63973 22.65963 22.70794 22.71384 22.76949 22.79009 31.46682 31.55700 41.43275 41.46221 41.55930 191.65643 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.974399 -0.488897 -0.525924 -0.232229 -0.438127 -0.199870 -0.325618 -0.425160 -0.505129 0.258622 -0.219951 0.416859 0.178011 -0.265213 0.303346 -0.367842 -0.369478 -0.265091 -0.368381 -0.271837 -0.650883 -0.658446 0.260905 0.244130 0.237352 0.233369 0.257733 0.248611 0.290608 0.293887 0.276733 0.240272 0.242101 0.229649 0.248524 0.204681 0.228424 0.219300 0.263354 0.227204 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O N N C C C C C C C C C C C C C C C C 0.974399 -0.488897 -0.525924 -0.232229 -0.438127 -0.199870 0.179417 0.045562 0.001215 0.258622 -0.219951 0.416859 0.178011 0.025395 0.303346 -0.073955 -0.092745 -0.024819 -0.126280 -0.042188 0.030746 0.051412 0.00000 1.04491148e+00 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