Gaussian 09 GINC-KIMIK2022 CBGUSER 000277717 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.1928999999998 0 1 AuxInfo=1/0/N:22,18,19,21,23,17,14,15,20,12,7,13,8,11,16,9,10,5,6,1,2,3,4/E:(2,3)(7,8)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:35O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;;s7;s1s5s7;s2s5s8;s5;s8;s12;s11;s11;s6s13;s13;s14;s15;s16;s17;s18s19;s20s21;s7;s7;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5417.inp" -scrdir="/scratch/" chk=000277717.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277717 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 5 5 6 7 7 7 7 8 8 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 9 10 6 6 9 10 11 16 8 9 24 25 10 12 14 15 13 26 16 17 18 27 19 28 20 21 29 22 30 22 31 23 32 23 33 34 35 1.202 1.2027 1.2197 1.22 1.4416 1.4447 1.4473 1.4806 1.4975 1.5233 1.1094 1.1121 1.5059 1.3352 1.406 1.4059 1.4739 1.1042 1.4092 1.4043 1.3961 1.0926 1.3963 1.0921 1.4064 1.3963 1.0914 1.3984 1.09 1.3982 1.0899 1.3929 1.0975 1.4009 1.0926 1.0878 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 3 3 4 8 8 8 9 9 24 7 7 10 1 1 5 2 2 5 5 5 14 8 8 13 12 12 16 11 11 18 11 11 19 6 6 13 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 11 11 4 16 16 9 24 25 24 25 25 10 12 12 5 7 7 5 8 8 14 15 15 13 26 26 16 17 17 18 27 27 19 28 28 13 20 20 21 29 29 22 30 30 22 31 31 23 32 32 23 33 33 19 34 34 21 35 35 111.6179 124.2673 124.1133 124.8186 117.2947 117.8866 105.7402 112.869 112.1126 110.568 110.2025 105.4275 108.4401 128.7083 122.8411 125.2776 127.1345 107.5855 124.9922 128.3897 106.6114 119.7134 119.7291 120.5575 124.1648 120.7217 115.1116 121.7559 119.5623 118.6681 119.248 120.9256 119.8215 119.2402 120.9405 119.812 121.2344 117.9902 120.7753 120.4898 119.4929 120.0143 120.6071 119.3998 119.9931 120.6127 119.4052 119.9821 119.728 119.3709 120.9011 120.4224 119.7774 119.8002 119.734 120.1249 120.141 119.9145 119.9751 120.1104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 9 9 11 11 9 9 10 10 3 3 4 4 9 9 24 24 25 25 8 8 24 24 25 25 7 7 12 12 7 7 10 10 5 5 15 15 5 5 14 14 8 8 26 26 12 12 17 17 12 12 16 16 11 11 27 27 11 11 28 28 6 6 13 13 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 32 17 17 33 33 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 1 7 1 7 2 8 2 8 14 15 14 15 13 20 13 20 10 12 10 12 10 12 1 5 1 5 1 5 2 5 2 5 13 26 13 26 18 27 18 27 19 28 19 28 16 17 16 17 6 20 6 20 21 29 21 29 22 30 22 30 22 31 22 31 23 32 23 32 23 33 23 33 19 34 19 34 18 34 18 34 21 35 21 35 20 35 20 35 -178.8242 0.6445 1.615 -178.9163 178.8109 -0.3154 -1.6274 179.2463 155.1368 -24.8486 -24.3701 155.6445 176.0713 -4.0197 -4.0535 175.8554 0.5174 179.3548 121.5163 -59.6464 -119.6016 59.2358 178.7544 -0.7016 56.2738 -123.1822 -59.8835 120.6605 -179.2344 -0.1476 1.8454 -179.0678 2.7606 -176.7074 -178.5522 1.9798 179.8611 0.6727 -0.1536 -179.342 179.91 0.8956 -0.0753 -179.0897 -112.8906 68.4736 66.6043 -112.0315 0.8149 -179.0915 179.4625 -0.4439 178.7986 -0.5668 0.1206 -179.2447 0.2328 -179.815 179.4303 -0.6175 0.2289 -179.7503 179.2547 -0.7245 -179.5108 0.444 0.3986 -179.6466 0.248 -179.7618 179.6101 -0.3997 -0.0823 179.8707 179.9658 -0.0813 -0.152 179.8951 179.8271 -0.1259 -0.0247 179.8601 -179.9788 -0.0939 -0.2971 179.8182 179.7128 -0.1719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 10962 LenP2D= 35057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.27D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00581 0.00710 0.00891 0.00965 0.01108 0.01385 0.01602 0.01704 0.01770 0.01981 0.02025 0.02037 0.02058 0.02070 0.02080 0.02090 0.02101 0.02108 0.02111 0.02115 0.02119 0.02124 0.02128 0.02130 0.02187 0.02552 0.02798 0.04069 0.05122 0.06874 0.08761 0.09484 0.09952 0.15447 0.15794 0.15837 0.15995 0.15999 0.16000 0.16000 0.16002 0.16018 0.16039 0.20579 0.21634 0.21937 0.22011 0.22182 0.22847 0.23210 0.23620 0.23916 0.24307 0.24839 0.24962 0.25019 0.25045 0.25466 0.25917 0.27327 0.29293 0.30938 0.31739 0.32372 0.32579 0.33108 0.33705 0.34452 0.34527 0.34599 0.34622 0.34694 0.34797 0.34819 0.34918 0.35110 0.35585 0.37266 0.38224 0.39062 0.39651 0.41435 0.41697 0.42470 0.44263 0.44961 0.45178 0.45660 0.45736 0.45985 0.46289 0.47923 0.57265 0.64798 0.71915 0.95431 0.99882 1.03854 RFO step: Lambda=-9.62445240D-08. 1 2 3 0.00171433 0.00000145 0.00000000 0.00000083 0.00000037 0.00000037 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 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 2.36562 2.37149 2.44012 2.44319 2.69696 2.72427 2.72743 2.81103 2.85621 2.89674 2.08973 2.08712 2.82518 2.58260 2.67857 2.67829 2.78747 2.07304 2.70283 2.69330 2.66582 2.06327 2.66595 2.06345 2.66813 2.66180 2.06542 2.67140 2.06965 2.67131 2.06976 2.65948 2.06541 2.67383 2.06909 2.06987 2.06766 1.94692 2.17087 2.16529 2.15766 2.05578 2.06950 1.82622 1.98881 1.98664 1.87576 1.91908 1.86436 1.89030 2.30378 2.08477 2.19778 2.19809 1.88720 2.18652 2.22622 1.87045 2.09115 2.09183 2.10020 2.21647 2.01108 2.05563 2.15449 2.10278 2.02313 2.08540 2.09854 2.09913 2.08606 2.09822 2.09878 2.11809 2.02419 2.14033 2.13121 2.07040 2.08051 2.10447 2.08165 2.09706 2.10382 2.08238 2.09699 2.08832 2.07049 2.12433 2.09921 2.08761 2.09627 2.08640 2.09841 2.09837 2.08404 2.09445 2.10470 3.11893 -0.03801 -0.00754 3.11871 3.13056 -0.01354 -0.02610 3.11299 2.50956 -0.62782 -0.61506 2.53075 -2.84980 0.32711 0.31475 -2.79152 -0.08032 2.95778 1.96347 -1.28161 -2.17576 0.86234 -3.08453 0.07241 1.07860 -2.04765 -0.94449 2.21245 -3.08381 0.06036 0.14607 -2.99295 0.12597 -3.01471 -3.12850 0.01401 -3.14059 0.01694 -0.00322 -3.12889 3.13509 0.01022 -0.00227 -3.12714 -2.58592 0.63914 0.55474 -2.50338 0.12795 -3.05135 -3.09361 0.01027 3.06802 -0.02369 0.00384 -3.08786 0.00574 -3.13832 3.13139 -0.01266 0.00533 -3.13760 3.13019 -0.01274 3.08876 -0.04243 -0.01701 3.13499 -0.01115 -3.13799 3.08028 -0.04656 -0.00273 3.13862 3.14135 -0.00049 -0.00286 3.13898 3.14008 -0.00127 0.00926 -3.13167 3.14012 -0.00081 0.00438 -3.13788 3.13115 -0.01111 -0.00004 -0.00008 0.00006 0.00004 0.00001 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00008 0.00000 0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00004 -0.00001 -0.00003 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00006 -0.00005 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 -0.00003 -0.00005 -0.00003 0.00003 0.00006 -0.00017 0.00003 0.00000 0.00002 0.00001 0.00006 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00011 0.00005 0.00002 0.00000 0.00002 0.00001 0.00009 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00005 0.00001 -0.00006 0.00008 -0.00002 0.00002 -0.00007 -0.00002 -0.00003 0.00013 -0.00002 -0.00003 0.00004 0.00000 0.00004 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00006 0.00002 0.00007 -0.00005 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 0.00007 -0.00013 0.00003 0.00003 -0.00007 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00010 -0.00005 -0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00016 0.00000 -0.00022 -0.00006 0.00012 -0.00018 0.00018 -0.00012 -0.00021 -0.00016 -0.00027 -0.00023 0.00080 0.00079 0.00083 0.00081 -0.00028 -0.00027 -0.00034 -0.00033 -0.00044 -0.00043 0.00034 0.00018 0.00043 0.00026 0.00040 0.00024 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-0.00051 -0.00029 0.00095 0.00079 0.00105 0.00088 -0.00080 -0.00060 -0.00115 -0.00095 -0.00116 -0.00096 0.00061 0.00057 0.00098 0.00095 0.00094 0.00091 0.00039 0.00074 0.00020 0.00055 -0.00051 -0.00023 -0.00029 -0.00001 0.00010 0.00004 -0.00011 -0.00018 -0.00010 -0.00010 0.00012 0.00011 -0.00228 -0.00186 -0.00256 -0.00214 0.00044 0.00062 0.00004 0.00022 -0.00043 -0.00044 -0.00004 -0.00005 0.00002 0.00002 0.00009 0.00009 -0.00003 -0.00001 -0.00003 0.00000 -0.00005 0.00012 -0.00023 -0.00006 -0.00013 -0.00005 -0.00011 -0.00003 0.00006 -0.00001 0.00006 0.00000 -0.00005 0.00001 -0.00008 -0.00001 0.00006 -0.00001 -0.00012 -0.00019 0.00012 0.00019 0.00004 0.00011 2.36556 2.37139 2.44018 2.44321 2.69694 2.72436 2.72750 2.81087 2.85623 2.89673 2.08979 2.08709 2.82527 2.58265 2.67856 2.67828 2.78746 2.07300 2.70300 2.69332 2.66585 2.06326 2.66597 2.06346 2.66823 2.66178 2.06538 2.67142 2.06966 2.67134 2.06976 2.65940 2.06542 2.67386 2.06909 2.06989 2.06765 1.94699 2.17075 2.16534 2.15760 2.05578 2.06956 1.82625 1.98856 1.98682 1.87557 1.91928 1.86439 1.89027 2.30394 2.08465 2.19777 2.19816 1.88715 2.18654 2.22628 1.87035 2.09126 2.09167 2.10025 2.21684 2.01093 2.05542 2.15442 2.10283 2.02312 2.08536 2.09856 2.09915 2.08606 2.09822 2.09879 2.11842 2.02409 2.14012 2.13133 2.07042 2.08037 2.10446 2.08168 2.09704 2.10379 2.08241 2.09698 2.08853 2.07036 2.12425 2.09915 2.08764 2.09629 2.08643 2.09840 2.09836 2.08399 2.09445 2.10474 3.11877 -0.03814 -0.00788 3.11840 3.13052 -0.01391 -0.02596 3.11278 2.50925 -0.62792 -0.61556 2.53045 -2.84885 0.32790 0.31580 -2.79064 -0.08112 2.95718 1.96233 -1.28256 -2.17692 0.86138 -3.08392 0.07299 1.07958 -2.04670 -0.94355 2.21336 -3.08342 0.06110 0.14627 -2.99240 0.12546 -3.01495 -3.12879 0.01400 -3.14048 0.01698 -0.00334 -3.12906 3.13499 0.01012 -0.00215 -3.12703 -2.58820 0.63729 0.55218 -2.50552 0.12839 -3.05073 -3.09357 0.01049 3.06758 -0.02413 0.00381 -3.08791 0.00576 -3.13830 3.13148 -0.01257 0.00530 -3.13761 3.13017 -0.01274 3.08871 -0.04231 -0.01724 3.13493 -0.01127 -3.13804 3.08017 -0.04660 -0.00267 3.13861 3.14141 -0.00050 -0.00291 3.13899 3.14000 -0.00128 0.00932 -3.13168 3.14000 -0.00100 0.00450 -3.13770 3.13119 -0.01101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000019 0.008901 0.001714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.110986e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 5 5 6 7 7 7 7 8 8 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 9 10 6 6 9 10 11 16 8 9 24 25 10 12 14 15 13 26 16 17 18 27 19 28 20 21 29 22 30 22 31 23 32 23 33 34 35 1.2518 1.2549 1.2913 1.2929 1.4272 1.4416 1.4433 1.4875 1.5114 1.5329 1.1058 1.1045 1.495 1.3667 1.4174 1.4173 1.4751 1.097 1.4303 1.4252 1.4107 1.0918 1.4108 1.0919 1.4119 1.4086 1.093 1.4136 1.0952 1.4136 1.0953 1.4073 1.093 1.4149 1.0949 1.0953 1.0942 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 10 3 3 4 8 8 8 9 9 24 7 7 10 1 1 5 2 2 5 5 5 14 8 8 13 12 12 16 11 11 18 11 11 19 6 6 13 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 11 11 4 16 16 9 24 25 24 25 25 10 12 12 5 7 7 5 8 8 14 15 15 13 26 26 16 17 17 18 27 27 19 28 28 13 20 20 21 29 29 22 30 30 22 31 31 23 32 32 23 33 33 19 34 34 21 35 35 111.5503 124.3815 124.0621 123.6247 117.7878 118.5734 104.6349 113.9506 113.8264 107.4732 109.955 106.8198 108.3061 131.9968 119.4484 125.9233 125.9414 108.1289 125.2782 127.5529 107.1687 119.8139 119.8531 120.3325 126.9945 115.2263 117.7791 123.4434 120.4803 115.9167 119.4844 120.2377 120.2716 119.5225 120.219 120.2515 121.3579 115.9778 122.6318 122.1094 118.6254 119.2045 120.5772 119.2698 120.1529 120.5401 119.3114 120.1485 119.6519 118.6305 121.7149 120.2759 119.6114 120.1073 119.5421 120.2303 120.2276 119.4069 120.0029 120.5902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 11 11 9 9 11 11 9 9 10 10 3 3 4 4 9 9 24 24 25 25 8 8 24 24 25 25 7 7 12 12 7 7 10 10 5 5 15 15 5 5 14 14 8 8 26 26 12 12 17 17 12 12 16 16 11 11 27 27 11 11 28 28 6 6 13 13 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 32 17 17 33 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 1 7 1 7 2 8 2 8 14 15 14 15 13 20 13 20 10 12 10 12 10 12 1 5 1 5 1 5 2 5 2 5 13 26 13 26 18 27 18 27 19 28 19 28 16 17 16 17 6 20 6 20 21 29 21 29 22 30 22 30 22 31 22 31 23 32 23 32 23 33 23 33 19 34 19 34 18 34 18 34 21 35 21 35 20 35 20 178.7016 -2.1777 -0.432 178.6887 179.3678 -0.7756 -1.4953 178.3613 143.7873 -35.9715 -35.2401 145.0012 -163.2818 18.7422 18.0338 -159.9422 -4.6022 169.4681 112.4988 -73.431 -124.662 49.4082 -176.7306 4.1489 61.7991 -117.3214 -54.1155 126.764 -176.6892 3.4584 8.3691 -171.4833 7.2173 -172.7303 -179.2498 0.8025 -179.9423 0.9705 -0.1847 -179.2719 179.6275 0.5858 -0.13 -179.1717 -148.1622 36.6201 31.7843 -143.4334 7.331 -174.8295 -177.2508 0.5887 175.7843 -1.3575 0.2203 -176.9215 0.3287 -179.8123 179.4156 -0.7254 0.3054 -179.771 179.3468 -0.7297 176.9731 -2.4308 -0.9746 179.6215 -0.6388 -179.7936 176.487 -2.6679 -0.1562 179.8296 179.9861 -0.0282 -0.164 179.8502 179.9131 -0.0727 0.5304 -179.4314 179.9154 -0.0464 0.2511 -179.7874 179.4017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1928999999998 AuxInfo=1/0/N:22,18,19,21,23,17,14,15,20,12,7,13,8,11,16,9,10,5,6,1,2,3,4/E:(2,3)(7,8)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:35O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;;s7;s1s5s7;s2s5s8;s5;s8;s12;s11;s11;s6s13;s13;s14;s15;s16;s17;s18s19;s20s21;s7;s7;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.636994 0.000000 7.737324 6.370323 0.000000 6.352924 4.246259 2.162186 0.000000 2.350407 2.350803 7.004795 5.156083 0.000000 6.784812 5.238960 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AuxInfo=1/0/N:22,18,19,21,23,17,14,15,20,12,7,13,8,11,16,9,10,5,6,1,2,3,4/E:(2,3)(7,8)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:35O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;;s7;s1s5s7;s2s5s8;s5;s8;s12;s11;s11;s6s13;s13;s14;s15;s16;s17;s18s19;s20s21;s7;s7;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724901 0.000000 8.858417 6.330224 0.000000 6.946266 4.320499 2.277671 0.000000 2.387525 2.396432 7.620903 5.540735 0.000000 7.572482 5.213112 1.291255 1.292880 6.357580 0.000000 2.483846 3.657545 6.573631 4.884634 2.397495 5.294103 0.000000 3.625654 2.469205 5.544608 3.751960 2.363423 4.266900 1.511440 0.000000 1.251834 3.573610 7.760412 5.828326 1.427169 6.469554 1.532889 2.409347 0.000000 3.575709 1.254939 6.383376 4.355133 1.441622 5.152312 2.437009 1.495021 2.372036 0.000000 2.981945 2.979849 8.787238 6.622226 1.443296 7.559039 3.795332 3.758658 2.538953 2.547966 0.000000 4.946252 2.942578 4.268256 2.720158 3.643711 3.021776 2.629898 1.366656 3.755957 2.472216 4.964786 0.000000 5.741979 4.414026 3.674180 2.875272 4.901962 2.544158 3.269217 2.543553 4.685134 3.884046 6.292915 1.475065 0.000000 4.259339 2.952539 8.819305 6.593378 2.475175 7.675370 4.815862 4.442907 3.736714 3.045384 1.417436 5.431875 6.849352 0.000000 2.966765 4.262797 10.069799 7.945735 2.475538 8.817856 4.486026 4.787297 3.047154 3.752563 1.417288 6.079831 7.318507 2.459045 0.000000 7.001617 5.323046 2.381390 2.392480 6.097578 1.487531 4.576561 3.788225 5.954354 4.992654 7.439519 2.558696 1.430275 7.825228 8.559372 0.000000 5.682954 5.289785 4.794072 4.277584 5.325617 3.808309 3.282361 3.109765 4.799489 4.559774 6.758022 2.517909 1.425232 7.549568 7.570897 2.420509 0.000000 5.217438 4.220441 10.127092 7.898623 3.762561 9.017236 6.134867 5.838996 4.924433 4.427225 2.442843 6.829459 8.255354 1.410689 2.827520 9.220873 8.939267 0.000000 4.234023 5.217744 11.226333 9.051047 3.763139 10.001755 5.880987 6.104090 4.426780 4.938404 2.443252 7.352881 8.646685 2.828298 1.410761 9.847960 8.957896 2.442796 0.000000 7.991512 6.697985 2.739149 3.609668 7.342434 2.458898 5.570925 5.008160 7.037102 6.309539 8.724682 3.856336 2.493409 9.186539 9.777601 1.411914 2.816110 10.589206 11.102888 0.000000 6.845285 6.666679 4.989217 5.060819 6.701906 4.285394 4.547698 4.504089 6.072954 5.963395 8.139329 3.821473 2.479820 8.943878 8.911162 2.800620 1.408566 10.336235 10.308715 2.436817 0.000000 5.214993 5.208084 11.259841 9.038381 4.270801 10.098040 6.590279 6.553161 5.210404 5.217929 2.827510 7.682281 9.065985 2.453028 2.452595 10.149651 9.574391 1.413646 1.413597 11.476410 10.960367 0.000000 7.923810 7.280027 4.142835 4.798834 7.604302 3.763854 5.560162 5.299633 7.088978 6.722027 9.035047 4.352118 2.879555 9.687858 9.936170 2.437249 2.448611 11.096601 11.313039 1.407335 1.414928 11.847110 0.000000 2.808535 4.330395 7.058553 5.605127 3.097904 5.818269 1.105836 2.205524 2.142564 3.168329 4.417426 3.119583 3.484082 5.571883 4.871047 4.870211 3.057002 6.834385 6.280358 5.689113 4.218991 7.142863 5.423031 0.000000 2.804525 4.429860 6.388648 4.792342 3.184915 5.143684 1.104458 2.202948 2.173745 3.249264 4.515753 2.994239 3.289888 5.450477 5.208604 4.414295 3.276371 6.760684 6.567359 5.286113 4.358014 7.247037 5.262467 1.774692 0.000000 5.662412 2.552588 3.968581 2.328895 3.969185 2.827563 3.543283 2.085447 4.424826 2.587825 5.109475 1.097004 2.210783 5.312292 6.338110 2.845243 3.421374 6.661502 7.501200 4.216436 4.622774 7.647539 4.947395 4.090311 3.968927 0.000000 4.747035 2.413019 7.964035 5.736984 2.702640 6.878324 4.804403 4.152879 4.010314 2.775721 2.181729 4.928139 6.358285 1.091835 3.448539 7.190590 7.230785 2.176009 3.920093 8.582214 8.608920 3.442250 9.216710 5.663962 5.369814 4.652392 0.000000 2.435842 4.756140 10.258440 8.227638 2.702959 8.981099 4.198670 4.784236 2.787003 4.030450 2.181473 6.125537 7.226064 3.448515 1.091929 8.544287 7.272350 3.919401 2.175937 9.669535 8.550259 3.441886 9.674037 4.374055 4.919273 6.546363 4.351410 0.000000 4.971873 5.080246 5.770575 4.977564 4.794381 4.704997 2.722873 2.847377 4.164299 4.224701 6.200304 2.715165 2.172199 7.140235 6.860901 3.415475 1.092973 8.489693 8.258663 3.907952 2.163562 8.990026 3.432299 2.199207 2.940554 3.694964 6.970839 6.458734 0.000000 6.215700 4.681902 10.352911 8.142686 4.640412 9.320906 6.976252 6.531562 5.857717 5.097882 3.432566 7.389997 8.832387 2.168020 3.922722 9.683697 9.636963 1.095213 3.437782 11.077654 11.029907 2.180202 11.694888 7.736781 7.559610 7.086808 2.496616 5.014600 9.272555 0.000000 4.700094 6.218988 12.204738 10.053060 4.641326 10.963682 6.575652 6.949659 5.101968 5.874611 3.433157 8.235651 9.475486 3.923554 2.168583 10.726423 9.667901 3.437813 1.095270 11.939278 10.984157 2.180158 12.058401 6.850506 7.249766 8.449326 5.015351 2.497124 8.893773 4.347025 0.000000 8.953295 7.434756 2.361670 3.869339 8.231433 2.615089 6.557879 5.925060 7.989202 7.150278 9.579842 4.716767 3.465452 9.937625 10.691504 2.160311 3.908545 11.325917 11.988805 1.092970 3.440976 12.284125 2.189153 6.743681 6.225732 4.912621 9.255779 10.639153 5.000367 11.741216 12.859291 0.000000 7.082822 7.408610 6.057713 6.134796 7.216768 5.380211 4.976653 5.176240 6.449731 6.623903 8.638540 4.686139 3.462728 9.562161 9.268349 3.895483 2.169563 10.929126 10.675361 3.431127 1.094915 11.440185 2.180621 4.435062 4.797083 5.546094 9.327372 8.788734 2.483269 11.689164 11.264310 4.354066 0.000000 6.211601 6.203895 12.258940 10.032251 5.366131 11.119044 7.679411 7.642226 6.282108 6.289331 3.922841 8.753724 10.148290 3.444785 3.444475 11.215070 10.666994 2.181128 2.181055 12.551417 12.054011 1.095331 12.938259 8.217233 8.322377 8.678937 4.346440 4.346222 10.076397 2.515255 2.515117 13.345422 12.528636 0.000000 8.857660 8.371580 4.785498 5.743006 8.660994 4.629870 6.553341 6.375495 8.084058 7.808364 10.096952 5.446048 3.973711 10.771999 10.965203 3.430288 3.442512 12.180795 12.351222 2.172038 2.185152 12.915078 1.094156 6.349695 6.200451 6.022419 10.305772 10.660826 4.337497 12.784437 13.072309 2.529090 2.520998 14.007783 0.000000 0.6373771 0.1164455 0.1017527 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 242 243 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 10835 LenP2D= 34573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.74D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1063.42797447129 -1063.48600210773 -0.058027636440 -1061.63421793026 1.851784177479 -1063.69527409019 -2.061056159932 -1063.80892603871 -0.113651948526 -1063.60518284985 0.203743188861 -1063.93739656915 -0.332213719296 -1063.96889226524 -0.031495696091 -1063.97378616361 -0.004893898373 -1063.97456765391 -0.000781490302 -1063.97470894080 -0.000141286887 -1063.97477622575 -0.000067284945 -1063.97479518865 -0.000018962903 -1063.97480126665 -0.000006078001 -1063.97473260957 0.000068657078 -1063.97472946045 0.000003149120 -1063.97473307947 -0.000003619021 -1063.97473317976 -0.000000100281 -1063.97473327943 -0.000000099671 -1063.97473329682 -0.000000017393 -1063.97473329769 -0.000000000870 -1063.97473329778 -0.000000000092 -1063.97473329780 -0.000000000015 -1063.97473330 23 1.060320936582e+03 -5.999357066982e+03 2.116961119224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34293583e+00 1.66335147e+00 -4.12482977e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.031435988 0.046032144 0.051402486 0.012700313 -0.052642587 -0.056279572 -0.066907336 -0.047781608 0.049547421 0.086314565 -0.035927491 -0.026776844 -0.000259577 0.001500202 0.003279406 -0.018512300 0.067802960 -0.016646811 -0.011651292 0.004615276 0.006687959 0.027438815 0.006147228 0.002110317 -0.028135015 -0.045052079 -0.049892470 -0.018909948 0.050643288 0.051368585 -0.017591557 0.003059250 0.000396044 -0.014448545 -0.017038780 -0.017148783 0.009036710 -0.007671612 0.000260147 -0.006627498 -0.010144918 -0.002968002 -0.002753442 0.011144269 0.003364835 -0.010578335 0.012800418 -0.002673472 0.003168092 0.006360429 -0.001340817 0.003747606 -0.008037458 -0.003230154 0.006201217 0.006522292 0.002839814 -0.006493526 -0.013765622 0.007182240 -0.003582352 0.012463456 -0.003061546 0.010621679 -0.001611594 -0.000500698 -0.009622909 0.004684183 0.001852469 0.003700043 -0.000942571 0.001514524 0.003851098 0.001428494 -0.001378955 0.006537296 0.003550541 0.002949608 0.000797056 0.001712984 0.000860249 0.000040234 -0.001660201 -0.000887411 0.001964899 0.000126515 -0.001325077 0.001043415 -0.003252514 -0.001229289 0.002144866 0.002874260 0.001124711 0.002615260 0.000678092 -0.001141721 -0.000371179 0.001704624 -0.000629653 0.005242166 -0.000779464 -0.000241123 -0.002156506 0.000457595 0.000611582 0.086314565 0.021944889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1064.00112207202 -1064.00120845463 -0.000086382616 -1064.00120771832 0.000000736313 -1064.00121926396 -0.000011545642 -1064.00118895523 0.000030308732 -1064.00121784583 -0.000028890597 -1064.00122037808 -0.000002532251 -1064.00122039775 -0.000000019674 -1064.00122039957 -0.000000001818 -1064.00122040030 -0.000000000735 -1064.00122040036 -0.000000000055 -1064.00122040039 -0.000000000033 -1064.00122040 12 1.059034074661e+03 -5.935254241428e+03 2.085684976664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813748 -18.812168 -18.773334 -18.769799 -14.223860 -14.077437 -10.035938 -10.031053 -9.995634 -9.975004 -9.962185 -9.954109 -9.953754 -9.953439 -9.952539 -9.951477 -9.948864 -9.944958 -9.914882 -9.913967 -9.913727 -9.913305 -9.913016 -1.122269 -0.993524 -0.974866 -0.966411 -0.895749 -0.838731 -0.796556 -0.771727 -0.758057 -0.737968 -0.695243 -0.684834 -0.676527 -0.658285 -0.622027 -0.595025 -0.588840 -0.564521 -0.553575 -0.535612 -0.514413 -0.499082 -0.486584 -0.473316 -0.470190 -0.462140 -0.457272 -0.449737 -0.440321 -0.433843 -0.422986 -0.418931 -0.411672 -0.405914 -0.393045 -0.386700 -0.380980 -0.376362 -0.373362 -0.371581 -0.356142 -0.355104 -0.348873 -0.333449 -0.326764 -0.314250 -0.298900 -0.280788 -0.277205 -0.276050 -0.266487 -0.251220 -0.248474 -0.242404 -0.230574 -0.227197 -0.220026 -0.152109 -0.119149 -0.076173 -0.071235 -0.060226 -0.042812 -0.030972 0.019074 0.037612 0.060244 0.066513 0.086301 0.087645 0.091409 0.098601 0.103106 0.108652 0.114827 0.123738 0.127852 0.131801 0.136591 0.142830 0.145685 0.154333 0.162849 0.167707 0.175147 0.183800 0.187088 0.190301 0.201606 0.204052 0.217024 0.221873 0.224170 0.225923 0.238462 0.247937 0.253213 0.257033 0.265883 0.273923 0.275918 0.278485 0.293402 0.298313 0.301804 0.305400 0.315697 0.324590 0.329799 0.331859 0.334068 0.339956 0.344624 0.348482 0.350992 0.356958 0.362616 0.365749 0.368940 0.370692 0.380690 0.381819 0.385520 0.390315 0.393225 0.400352 0.412859 0.426007 0.428055 0.438225 0.445021 0.447567 0.457112 0.459521 0.471919 0.477788 0.480840 0.489775 0.492139 0.506498 0.517324 0.531825 0.540103 0.547869 0.558152 0.563003 0.581179 0.586491 0.597140 0.607888 0.612580 0.619985 0.637428 0.639648 0.647705 0.648988 0.655042 0.675887 0.689095 0.703645 0.716615 0.724030 0.742534 0.757939 0.773713 0.787400 0.798801 0.811460 0.845825 0.855744 0.862494 0.881368 0.889863 0.899995 0.910311 0.926639 0.929414 0.934762 0.949738 0.955085 0.963292 0.980580 0.994433 1.002849 1.027891 1.041240 1.062441 1.075244 1.077510 1.112439 1.123527 1.135016 1.148700 1.182415 1.210368 1.256442 1.285849 1.316231 1.332399 1.398782 1.408712 1.439859 1.448140 1.493222 1.545512 1.661382 1.679456 1.726489 22.234896 22.313807 22.413780 22.440693 22.503229 22.532384 22.535562 22.550458 22.565858 22.618302 22.624878 22.629095 22.649828 22.668911 22.733370 22.742403 22.764700 31.326472 31.500066 41.437784 41.524580 41.534784 41.541659 29.116536 29.116780 29.116761 29.116840 22.046909 22.044120 15.956743 15.955537 15.953751 15.954337 15.956792 15.953727 15.955198 15.953607 15.954204 15.955541 15.953517 15.954035 15.954453 15.954529 15.955655 15.955738 15.956213 2.494987 2.380284 2.647730 2.818241 2.231203 1.570582 1.514657 1.574968 1.805071 1.613878 1.699518 1.614994 1.695886 1.941907 1.789112 1.540348 1.609148 1.671726 1.642372 1.658730 1.442539 1.962940 1.541484 1.559638 1.672171 1.593145 1.161196 1.376358 2.013039 1.396428 1.609573 1.386263 1.417755 1.908050 1.359533 1.281920 1.644120 1.499761 1.790151 1.481677 1.524544 1.509984 1.533192 1.176334 1.444775 1.371479 1.318146 2.203939 1.617817 1.785289 2.247233 1.961353 2.345284 1.778813 1.371082 2.415362 1.507807 2.392926 1.791413 1.852161 1.764461 1.678702 1.407732 1.666883 2.067713 2.474612 1.714335 1.794445 1.458127 1.779797 1.816633 1.516728 1.564496 1.564331 1.459433 1.811288 1.347570 1.616983 1.244270 1.516812 1.574032 1.626086 1.532113 1.897653 2.126826 2.393168 1.478703 2.016956 1.341452 1.434805 1.399701 1.247313 1.465331 1.556946 1.307630 1.370390 1.432674 1.824962 1.699330 1.752932 1.749279 1.681370 1.524413 1.865238 1.516584 1.864151 1.747298 1.719351 1.448652 1.928658 1.540485 1.556684 1.747243 2.008467 1.971319 2.025899 1.645385 1.756876 2.178454 1.623460 1.737360 1.546063 1.792073 1.553650 1.987437 2.049873 1.747986 2.104230 1.994438 2.051714 2.188760 2.001150 2.128646 2.178078 2.147396 2.052192 1.964952 2.443334 2.047990 2.305815 2.410897 1.887772 2.249061 2.414366 2.435280 2.000656 3.099574 2.127513 2.206993 2.201493 2.321438 3.301746 2.103141 1.951532 2.308294 2.157741 2.512326 2.228976 2.608056 2.843483 2.373465 2.389006 2.332446 2.331808 2.447625 2.595424 2.335863 2.440491 2.618527 2.756010 2.712824 2.604637 2.827876 2.890796 2.867405 2.762502 2.964238 2.869707 2.881143 2.815734 2.974036 2.906106 2.794326 2.855337 3.025055 3.066100 2.978193 3.020543 2.683273 2.716324 2.592320 2.916390 3.025002 2.546600 2.701464 2.666383 2.730300 2.708843 3.699374 3.159610 2.960017 3.210578 3.421361 3.273432 4.851508 5.138170 5.194626 5.342452 57.411270 57.408595 57.406398 57.407276 57.410611 57.404507 57.407393 57.406114 57.399522 57.396441 57.393464 57.393533 57.395576 57.396450 57.391649 57.387614 57.381949 80.066918 80.072734 105.851676 105.843801 105.841693 105.841450 1.059034074661D+03 PT6033.300S 2018-03-20T10:17:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.159904 -0.162315 -0.176374 -0.157762 -0.359929 0.037962 -0.649000 0.294201 0.172431 0.049993 0.467144 -0.372950 0.309353 -0.344379 -0.354600 0.149885 -0.374079 -0.237322 -0.235736 -0.368925 -0.227927 -0.243774 -0.205805 0.269634 0.272128 0.291275 0.286633 0.284154 0.266197 0.233224 0.232366 0.286397 0.245754 0.233878 0.248172 0.00000 -14.07744 -10.03594 -10.03105 -9.99563 -9.97500 -9.96219 -9.95411 -9.95375 -9.95344 -9.95254 -9.95148 -9.94886 -9.94496 -9.91488 -9.91397 -9.91373 -9.91331 -9.91302 -1.12227 -0.99352 -0.97487 -0.96641 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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 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 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0.51216 0.21807 0.51632 0.24454 0.51526 0.25298 0.51542 0.25412 0.50587 0.20609 0.51380 0.24175 0.51544 0.25258 0.51321 0.23817 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.186216 -0.191658 -0.196748 -0.184933 -0.336601 0.013781 -0.628557 0.237566 0.151375 0.045175 0.481455 -0.315650 0.324574 -0.340161 -0.348216 0.207822 -0.316050 -0.223947 -0.223381 -0.362206 -0.247796 -0.239784 -0.210824 0.257844 0.284700 0.288234 0.275973 0.269772 0.239142 0.231759 0.230458 0.288043 0.244457 0.231977 0.248620 0.00000 -1.07538569e+00 1.93129790e+00 -5.61869539e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7334 4.9089 -0.1428 5.6204 -103.5275 -138.4406 -141.3725 -23.1692 -4.4696 -7.0315 24.2527 -10.6604 -13.5922 -23.1692 -4.4696 -7.0315 11.5184 53.3314 24.9440 37.6708 71.2472 6.2492 -22.4562 -9.9144 -6.3138 -11.4808 -9295.9568 -1920.0864 -407.9735 -699.4493 -213.2940 -548.2587 -188.7196 -52.0769 -166.4132 -2151.6140 -2099.3079 -407.1361 -78.9874 -53.6353 -77.3870 0 -1064.0012204 7.229E-9 2.567E-5 18.0312698,-7.9257656,-10.1055042,-17.2257697,-3.3230558,-5.2277305 C01 [X(C17H12N2O4)] -1.0753857 1.9312979 -0.056187 @ -0.000006067 -0.000031130 -0.000026702 -0.000015409 0.000053414 0.000056114 -0.000043352 -0.000038272 -0.000000093 0.000022589 -0.000040494 0.000012438 -0.000009086 0.000014819 0.000023310 -0.000016237 0.000049847 0.000009798 0.000002056 -0.000025476 0.000022387 0.000001604 0.000003603 0.000020895 0.000009048 0.000058290 0.000035233 0.000004510 -0.000082403 -0.000116848 0.000016098 -0.000019932 -0.000011882 0.000049988 0.000031577 -0.000010326 -0.000018809 0.000039932 0.000009579 -0.000012218 -0.000003452 0.000003882 -0.000016997 0.000003574 0.000006037 0.000027413 -0.000079353 -0.000003461 -0.000002724 -0.000021147 -0.000003566 0.000005367 -0.000009580 0.000002791 0.000002734 0.000014407 0.000000503 -0.000012273 0.000067629 -0.000017637 0.000021118 0.000036887 -0.000003189 0.000004958 -0.000007525 -0.000002886 -0.000026431 -0.000039631 0.000006869 0.000005195 0.000005335 -0.000014119 0.000002435 0.000011314 -0.000007405 -0.000009696 0.000015908 -0.000001489 0.000004124 0.000000856 0.000005358 -0.000002059 0.000004170 -0.000000068 -0.000001234 -0.000001538 0.000001690 0.000002796 -0.000004171 0.000000230 0.000003674 0.000000055 0.000000326 0.000003469 -0.000003190 0.000006663 -0.000000054 0.000000991 -0.000001672 0.000005727 -0.000003755 0.000000534 -0.000002254 -0.000001556 -0.000003291 296.1928999999998 AuxInfo=1/0/N:22,18,19,21,23,17,14,15,20,12,7,13,8,11,16,9,10,5,6,1,2,3,4/E:(2,3)(7,8)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:35O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;;s7;s1s5s7;s2s5s8;s5;s8;s12;s11;s11;s6s13;s13;s14;s15;s16;s17;s18s19;s20s21;s7;s7;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000277717 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1928999999998 0 1 AuxInfo=1/0/N:22,18,19,21,23,17,14,15,20,12,7,13,8,11,16,9,10,5,6,1,2,3,4/E:(2,3)(7,8)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:35O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;;s7;s1s5s7;s2s5s8;s5;s8;s12;s11;s11;s6s13;s13;s14;s15;s16;s17;s18s19;s20s21;s7;s7;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6301.inp" -scrdir="/scratch/" chk=000277717-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277717 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000136 0.000046 0.063283 0.029020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.277391e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1726.5339980775 254 600 254 80 80 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 35 35 35 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 0 296.1928999999998 AuxInfo=1/0/N:22,18,19,21,23,17,14,15,20,12,7,13,8,11,16,9,10,5,6,1,2,3,4/E:(2,3)(7,8)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:35O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;;s7;s1s5s7;s2s5s8;s5;s8;s12;s11;s11;s6s13;s13;s14;s15;s16;s17;s18s19;s20s21;s7;s7;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724901 0.000000 8.858417 6.330223 0.000000 6.946266 4.320499 2.277670 0.000000 2.387526 2.396431 7.620903 5.540735 0.000000 7.572482 5.213112 1.291255 1.292880 6.357580 0.000000 2.483846 3.657544 6.573630 4.884634 2.397495 5.294102 0.000000 3.625654 2.469205 5.544608 3.751960 2.363422 4.266900 1.511440 0.000000 1.251834 3.573611 7.760413 5.828326 1.427169 6.469554 1.532890 2.409347 0.000000 3.575709 1.254939 6.383375 4.355133 1.441622 5.152312 2.437008 1.495020 2.372036 0.000000 2.981945 2.979849 8.787238 6.622225 1.443296 7.559039 3.795332 3.758658 2.538953 2.547966 0.000000 4.946252 2.942578 4.268255 2.720158 3.643710 3.021776 2.629897 1.366656 3.755958 2.472215 4.964786 0.000000 5.741979 4.414026 3.674180 2.875272 4.901962 2.544159 3.269216 2.543553 4.685134 3.884045 6.292915 1.475065 0.000000 4.259338 2.952538 8.819304 6.593378 2.475174 7.675371 4.815862 4.442907 3.736713 3.045384 1.417436 5.431875 6.849351 0.000000 2.966765 4.262798 10.069799 7.945735 2.475538 8.817856 4.486027 4.787297 3.047154 3.752564 1.417288 6.079832 7.318507 2.459045 0.000000 7.001617 5.323046 2.381390 2.392480 6.097578 1.487531 4.576561 3.788225 5.954355 4.992654 7.439519 2.558695 1.430275 7.825229 8.559373 0.000000 5.682955 5.289785 4.794071 4.277583 5.325617 3.808309 3.282360 3.109765 4.799490 4.559774 6.758022 2.517909 1.425232 7.549568 7.570897 2.420508 0.000000 5.217438 4.220441 10.127092 7.898624 3.762561 9.017237 6.134867 5.838996 4.924433 4.427226 2.442844 6.829459 8.255354 1.410689 2.827520 9.220874 8.939267 0.000000 4.234023 5.217745 11.226334 9.051047 3.763140 10.001756 5.880987 6.104090 4.426780 4.938405 2.443252 7.352882 8.646685 2.828298 1.410761 9.847960 8.957896 2.442796 0.000000 7.991513 6.697985 2.739149 3.609668 7.342434 2.458898 5.570925 5.008160 7.037103 6.309538 8.724682 3.856336 2.493409 9.186538 9.777601 1.411914 2.816110 10.589206 11.102888 0.000000 6.845285 6.666679 4.989217 5.060819 6.701906 4.285394 4.547697 4.504089 6.072954 5.963394 8.139328 3.821473 2.479820 8.943878 8.911162 2.800619 1.408566 10.336236 10.308715 2.436818 0.000000 5.214992 5.208084 11.259841 9.038381 4.270801 10.098040 6.590279 6.553161 5.210403 5.217929 2.827510 7.682280 9.065985 2.453027 2.452594 10.149651 9.574391 1.413645 1.413597 11.476409 10.960367 0.000000 7.923810 7.280027 4.142835 4.798833 7.604301 3.763854 5.560162 5.299633 7.088979 6.722026 9.035047 4.352118 2.879555 9.687858 9.936170 2.437248 2.448611 11.096601 11.313039 1.407335 1.414928 11.847110 0.000000 2.808535 4.330395 7.058553 5.605127 3.097904 5.818269 1.105837 2.205524 2.142564 3.168328 4.417427 3.119584 3.484081 5.571883 4.871047 4.870211 3.057002 6.834385 6.280359 5.689112 4.218990 7.142863 5.423030 0.000000 2.804526 4.429860 6.388647 4.792342 3.184915 5.143684 1.104458 2.202948 2.173746 3.249263 4.515753 2.994239 3.289887 5.450477 5.208605 4.414296 3.276371 6.760684 6.567360 5.286113 4.358014 7.247037 5.262466 1.774692 0.000000 5.662413 2.552588 3.968581 2.328895 3.969186 2.827563 3.543283 2.085448 4.424827 2.587826 5.109475 1.097004 2.210783 5.312292 6.338111 2.845243 3.421374 6.661503 7.501201 4.216436 4.622775 7.647539 4.947395 4.090312 3.968928 0.000000 4.747036 2.413019 7.964035 5.736985 2.702640 6.878325 4.804403 4.152879 4.010314 2.775722 2.181729 4.928140 6.358285 1.091835 3.448539 7.190591 7.230785 2.176009 3.920093 8.582215 8.608920 3.442250 9.216710 5.663963 5.369814 4.652392 0.000000 2.435843 4.756140 10.258440 8.227638 2.702960 8.981099 4.198671 4.784236 2.787003 4.030450 2.181473 6.125538 7.226064 3.448514 1.091929 8.544287 7.272351 3.919400 2.175937 9.669535 8.550260 3.441886 9.674038 4.374056 4.919274 6.546364 4.351410 0.000000 4.971873 5.080246 5.770575 4.977564 4.794380 4.704997 2.722873 2.847377 4.164299 4.224701 6.200304 2.715165 2.172198 7.140234 6.860901 3.415475 1.092974 8.489693 8.258663 3.907952 2.163563 8.990025 3.432299 2.199207 2.940554 3.694964 6.970839 6.458734 0.000000 6.215700 4.681902 10.352911 8.142686 4.640413 9.320907 6.976252 6.531562 5.857717 5.097883 3.432566 7.389997 8.832387 2.168021 3.922721 9.683697 9.636963 1.095214 3.437782 11.077655 11.029907 2.180202 11.694888 7.736781 7.559610 7.086809 2.496616 5.014600 9.272555 0.000000 4.700094 6.218989 12.204738 10.053061 4.641327 10.963683 6.575653 6.949660 5.101969 5.874611 3.433159 8.235652 9.475487 3.923555 2.168583 10.726424 9.667902 3.437813 1.095270 11.939278 10.984158 2.180158 12.058402 6.850507 7.249767 8.449327 5.015352 2.497124 8.893773 4.347026 0.000000 8.953295 7.434756 2.361671 3.869339 8.231433 2.615089 6.557878 5.925060 7.989203 7.150278 9.579842 4.716767 3.465452 9.937625 10.691504 2.160311 3.908544 11.325917 11.988806 1.092970 3.440976 12.284125 2.189153 6.743680 6.225732 4.912622 9.255779 10.639153 5.000368 11.741216 12.859291 0.000000 7.082822 7.408610 6.057713 6.134796 7.216768 5.380211 4.976653 5.176240 6.449731 6.623903 8.638539 4.686139 3.462728 9.562160 9.268349 3.895483 2.169563 10.929126 10.675361 3.431127 1.094915 11.440185 2.180622 4.435062 4.797083 5.546095 9.327373 8.788735 2.483269 11.689164 11.264311 4.354066 0.000000 6.211601 6.203895 12.258941 10.032252 5.366132 11.119045 7.679411 7.642226 6.282108 6.289332 3.922842 8.753724 10.148291 3.444786 3.444475 11.215071 10.666994 2.181128 2.181056 12.551417 12.054011 1.095331 12.938259 8.217234 8.322378 8.678938 4.346440 4.346222 10.076397 2.515255 2.515118 13.345423 12.528636 0.000000 8.857660 8.371579 4.785497 5.743005 8.660994 4.629870 6.553341 6.375494 8.084058 7.808364 10.096952 5.446048 3.973710 10.771998 10.965203 3.430287 3.442511 12.180795 12.351222 2.172038 2.185152 12.915077 1.094156 6.349695 6.200450 6.022419 10.305772 10.660827 4.337497 12.784437 13.072310 2.529090 2.520998 14.007783 0.000000 C17H12N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:22,18,19,21,23,17,14,15,20,12,7,13,8,11,16,9,10,5,6,1,2,3,4/E:(2,3)(7,8)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:35O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;;s7;s1s5s7;s2s5s8;s5;s8;s12;s11;s11;s6s13;s13;s14;s15;s16;s17;s18s19;s20s21;s7;s7;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6373772 0.1164455 0.1017527 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= 13203 NPrTT= 69154 LenC2= 10835 LenP2D= 34573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.74D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 239 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1063.43141503707 -1063.48043732985 -0.049022292782 -1061.44999733764 2.030439992205 -1063.63377369281 -2.183776355172 -1063.76964099496 -0.135867302142 -1063.66811934545 0.101521649508 -1063.94048824557 -0.272368900124 -1063.99602427856 -0.055536032991 -1063.99913872525 -0.003114446690 -1064.00080288061 -0.001664155361 -1064.00104439321 -0.000241512592 -1064.00117684644 -0.000132453237 -1064.00119083633 -0.000013989892 -1064.00119602614 -0.000005189803 -1064.00126334876 -0.000067322621 -1064.00126305866 0.000000290096 -1064.00126362227 -0.000000563603 -1064.00126359250 0.000000029766 -1064.00126375916 -0.000000166660 -1064.00126378264 -0.000000023483 -1064.00126378317 -0.000000000532 -1064.00126378324 -0.000000000069 -1064.00126378331 -0.000000000063 -1064.00126378 23 1.059033875192e+03 -5.935253871052e+03 2.085684733999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711483. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.15D+03 1.24D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.17D+03 1.28D+01. 105 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 2.44D+00 1.48D-01. 105 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 2.26D-03 3.68D-03. 96 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 4.60D-07 4.50D-05. 25 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.72D-11 6.16D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 6.76D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 544 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.395 -9.156 224.911 -0.490 2.215 98.217 728.208 14.698 524.724 -10.412 -8.431 175.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3180.800S 2018-03-20T10:31:18.000+01:00 -18.81375 -18.81217 -18.77333 -18.76980 -14.22386 -14.07742 -10.03593 -10.03105 -9.99565 -9.97501 -9.96218 -9.95412 -9.95376 -9.95346 -9.95255 -9.95148 -9.94888 -9.94496 -9.91488 -9.91397 -9.91373 -9.91331 -9.91302 -1.12227 -0.99352 -0.97486 -0.96641 -0.89574 -0.83874 -0.79656 -0.77173 -0.75806 -0.73797 -0.69524 -0.68483 -0.67653 -0.65829 -0.62203 -0.59503 -0.58884 -0.56453 -0.55358 -0.53561 -0.51441 -0.49908 -0.48659 -0.47332 -0.47020 -0.46214 -0.45727 -0.44974 -0.44032 -0.43385 -0.42298 -0.41893 -0.41167 -0.40592 -0.39304 -0.38670 -0.38098 -0.37636 -0.37336 -0.37158 -0.35614 -0.35511 -0.34888 -0.33345 -0.32676 -0.31425 -0.29890 -0.28079 -0.27721 -0.27605 -0.26649 -0.25122 -0.24848 -0.24241 -0.23057 -0.22719 -0.22002 -0.15211 -0.11915 -0.07618 -0.07124 -0.06023 -0.04281 -0.03097 0.01908 0.03761 0.06024 0.06652 0.08629 0.08764 0.09141 0.09859 0.10311 0.10865 0.11483 0.12374 0.12785 0.13180 0.13659 0.14283 0.14569 0.15433 0.16284 0.16771 0.17515 0.18379 0.18708 0.19030 0.20160 0.20402 0.21703 0.22188 0.22417 0.22592 0.23847 0.24795 0.25319 0.25705 0.26588 0.27390 0.27590 0.27849 0.29338 0.29833 0.30178 0.30538 0.31570 0.32459 0.32984 0.33185 0.33406 0.33994 0.34461 0.34849 0.35099 0.35696 0.36260 0.36574 0.36892 0.37065 0.38069 0.38181 0.38550 0.39030 0.39322 0.40035 0.41280 0.42600 0.42805 0.43825 0.44501 0.44757 0.45711 0.45952 0.47190 0.47781 0.48083 0.48977 0.49211 0.50650 0.51732 0.53177 0.54011 0.54786 0.55817 0.56299 0.58117 0.58647 0.59713 0.60789 0.61256 0.61998 0.63743 0.63969 0.64768 0.64901 0.65505 0.67587 0.68909 0.70364 0.71661 0.72403 0.74251 0.75793 0.77370 0.78739 0.79878 0.81145 0.84582 0.85573 0.86253 0.88136 0.88984 0.89999 0.91031 0.92664 0.92940 0.93475 0.94973 0.95510 0.96329 0.98057 0.99447 1.00286 1.02790 1.04124 1.06242 1.07521 1.07754 1.11242 1.12353 1.13500 1.14868 1.18242 1.21036 1.25643 1.28583 1.31624 1.33240 1.39875 1.40873 1.43986 1.44814 1.49322 1.54552 1.66141 1.67945 1.72648 22.23489 22.31380 22.41378 22.44069 22.50322 22.53238 22.53556 22.55045 22.56585 22.61830 22.62487 22.62909 22.64982 22.66890 22.73336 22.74239 22.76470 31.32647 31.50008 41.43778 41.52459 41.53479 41.54166 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.186246 -0.191645 -0.196750 -0.184925 -0.336534 0.013770 -0.628407 0.237394 0.151397 0.045162 0.481534 -0.315486 0.324308 -0.340243 -0.348307 0.207848 -0.315961 -0.223917 -0.223399 -0.362168 -0.247737 -0.239776 -0.210846 0.257818 0.284661 0.288239 0.275996 0.269761 0.239162 0.231757 0.230469 0.288015 0.244443 0.231977 0.248638 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 23 O O O O N N C C C C C C C C C C C C C C C C C -0.186246 -0.191645 -0.196750 -0.184925 -0.336534 0.013770 -0.085928 0.237394 0.151397 0.045162 0.481534 -0.027247 0.324308 -0.064247 -0.078546 0.207848 -0.076799 0.007840 0.007070 -0.074152 -0.003294 -0.007799 0.037792 0.00000 9.36052953e-01 -1.95727000e+00 -4.27890908e-01 3.95395405e+02 -9.15551442e+00 2.24910801e+02 -4.89843906e-01 2.21480846e+00 9.82174443e+01 -5.4144 0.0002 0.0005 0.0010 0.7681 5.4487 14.5501 26.8650 41.9494 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 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 14.2200 26.8261 41.9400 47.7280 61.5029 84.0852 95.9944 106.6528 136.9414 165.2972 190.8898 217.8626 260.1453 276.8484 295.5338 317.9967 366.6817 380.0232 402.8928 412.1652 432.2072 458.1758 502.2919 512.9219 540.1768 569.7103 578.4213 584.8707 610.4931 617.8713 651.2305 666.2642 678.8237 690.8858 709.3147 719.4561 740.1496 769.4153 781.5504 791.6570 825.5846 836.2397 886.1891 897.8141 915.6087 917.0888 944.8728 969.4983 970.9898 975.7873 990.2407 994.7756 1001.5539 1030.4525 1041.3899 1061.2993 1071.6939 1104.3600 1134.4085 1145.3265 1161.6571 1170.9421 1176.2605 1181.7320 1197.6542 1203.8097 1220.0934 1261.7958 1288.2106 1326.1737 1329.9793 1350.6180 1371.5827 1384.7917 1391.0355 1424.0078 1435.0343 1444.6142 1471.4799 1486.9906 1570.2748 1592.9304 1605.7966 1610.4028 1618.1513 1668.7691 1681.5712 3006.2458 3062.2726 3127.5736 3133.6223 3146.6782 3146.7955 3163.8957 3165.1362 3180.0667 3188.5193 3189.1829 3193.0662 7.1638 6.3936 6.4129 5.2848 7.8572 7.2567 3.3765 6.4227 5.4073 6.4246 6.5031 6.7243 5.4793 5.7071 8.5144 6.0020 5.1683 8.2315 2.8277 3.7497 4.7948 6.5495 3.4569 4.0790 3.8726 4.4104 4.6940 6.9700 6.8986 7.0133 7.2441 5.1690 5.2351 1.9675 3.8805 5.8480 4.7207 1.9976 1.7136 3.9228 4.3990 1.2571 1.4287 4.5543 1.4613 1.5194 2.3439 4.0212 1.4100 1.4154 5.8735 1.3275 1.3501 2.2088 2.8908 3.3515 2.8997 1.9957 2.0130 1.3549 2.5405 2.1003 1.0493 1.3974 1.1831 7.3999 2.0624 1.6811 1.6746 4.7509 1.3985 3.6355 3.8336 9.2699 3.0752 1.0849 2.5017 2.3206 2.6224 2.3012 6.0956 6.4007 6.8193 6.0504 11.3139 9.9083 12.2405 1.0625 1.0985 1.0886 1.0856 1.0909 1.0872 1.0973 1.0916 1.0941 1.0983 1.0947 1.0966 0.0009 0.0027 0.0066 0.0071 0.0175 0.0302 0.0183 0.0430 0.0597 0.1034 0.1396 0.1880 0.2185 0.2577 0.4381 0.3576 0.4094 0.7004 0.2704 0.3753 0.5277 0.8101 0.5139 0.6323 0.6658 0.8434 0.9253 1.4048 1.5149 1.5775 1.8101 1.3519 1.4213 0.5533 1.1503 1.7835 1.5237 0.6967 0.6167 1.4485 1.7666 0.5179 0.6610 2.1629 0.7218 0.7529 1.2329 2.2269 0.7833 0.7940 3.3933 0.7740 0.7979 1.3818 1.8471 2.2241 1.9622 1.4341 1.5263 1.0472 2.0199 1.6967 0.8553 1.1498 0.9998 6.3182 1.8089 1.5770 1.6373 4.9230 1.4575 3.9073 4.2492 10.4735 3.5059 1.2962 3.0354 2.8534 3.3455 2.9979 8.8556 9.5691 10.3602 9.2449 17.4542 16.2571 20.3930 5.6574 6.0693 6.2738 6.2807 6.3639 6.3430 6.4717 6.4430 6.5190 6.5790 6.5597 6.5875 0.9491 0.8594 0.7857 0.7831 0.1524 0.8645 9.9057 1.9765 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