Gaussian 09 GINC-KIMIK2069 CBGUSER 000258712 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.22569999999985 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,19,20,17,18,6,7,8,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1/rA:37SO1O1NNNN2N2CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;;s9;;s11;s4s9;s4s10;s5s11;s5s12;s2s4;s3s5s6;s7s17;s6s8s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30926.inp" -scrdir="/scratch/" chk=000258712.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 000258712 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 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 19 7 8 17 18 13 14 17 15 16 18 18 20 37 19 20 10 13 21 22 14 23 24 12 15 25 26 16 27 28 29 30 31 32 33 34 35 36 19 20 1.7086 1.7115 1.2384 1.2128 1.4956 1.4899 1.3714 1.5004 1.498 1.4218 1.4398 1.3938 1.0491 1.3126 1.329 1.5406 1.5362 1.1033 1.1053 1.5387 1.1032 1.1052 1.5387 1.5368 1.1024 1.1051 1.5418 1.1028 1.1045 1.1118 1.1114 1.113 1.1113 1.1115 1.112 1.1094 1.1117 1.496 1.5158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 13 14 15 15 16 18 18 20 1 1 10 10 10 13 13 21 9 9 9 14 14 23 12 12 12 15 15 25 11 11 11 16 16 27 4 4 4 9 9 29 4 4 4 10 10 31 5 5 5 11 11 33 5 5 5 12 12 35 2 2 4 3 3 5 7 7 17 6 6 8 1 4 4 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 14 17 17 16 18 18 20 37 37 19 20 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 4 19 19 5 6 6 17 20 20 8 19 19 96.2112 112.1003 120.2077 127.6328 109.6526 115.9074 121.3024 123.8255 119.9188 115.489 109.1766 108.7008 106.6055 111.291 110.5721 111.286 110.7039 106.4439 106.7972 111.2892 110.5513 111.1817 110.6393 106.4385 105.8852 111.5966 110.7525 111.4502 110.7765 106.4585 106.6592 111.2931 110.6633 111.2559 110.5383 106.4896 105.4049 109.2584 109.9967 112.3261 112.8545 106.9838 105.4066 109.9103 110.2383 111.8749 112.1505 107.2817 106.5077 106.945 111.5446 111.7061 112.632 107.4057 106.9584 112.133 107.6343 110.9609 111.4786 107.6698 119.5839 119.8891 120.5192 122.8917 123.313 113.3757 125.8394 113.1985 120.9467 126.3734 120.8512 112.7037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 8 7 14 14 14 17 17 17 13 13 13 17 17 17 13 13 14 14 16 16 16 18 18 18 15 15 15 18 18 18 15 15 16 16 20 20 37 37 18 18 37 37 1 1 1 1 13 13 13 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 15 15 15 25 25 25 26 26 26 12 12 12 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 2 2 4 4 7 7 17 17 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 19 7 8 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 19 19 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 19 20 9 29 30 9 29 30 10 31 32 10 31 32 2 19 2 19 11 33 34 11 33 34 12 35 36 12 35 36 3 6 3 6 3 5 3 5 8 19 8 19 17 20 6 19 14 23 24 14 23 24 14 23 24 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 16 27 28 16 27 28 16 27 28 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 7 20 7 20 6 8 6 8 0.6717 -0.9224 6.8244 -114.0834 128.761 -170.587 68.5052 -48.6504 5.3685 -115.3519 126.5953 -177.4565 61.8231 -56.2296 -0.9715 -179.9554 -177.9427 3.0734 15.0968 -104.4773 138.3616 -126.7902 113.6357 -3.5255 -3.0969 -124.9519 116.8109 136.379 14.5241 -103.7131 -14.4703 172.7459 -151.6043 35.6119 15.8018 -171.4492 -153.7057 19.0432 20.0563 -163.2556 -170.014 6.6741 -178.8333 -0.2568 177.8144 0.8962 19.7876 141.301 -100.636 141.3069 -97.1796 20.8834 -100.6089 20.9045 138.9675 -16.2397 102.6416 -136.31 -137.7623 -18.8809 102.1674 104.072 -137.0467 -15.9984 -15.4131 104.0122 -135.3861 -136.9946 -17.5693 103.0323 104.9541 -135.6206 -15.0189 19.1012 140.6194 -101.1795 140.5389 -97.9429 20.2582 -101.0463 20.4719 138.673 -20.9767 95.4566 -143.5599 -142.5087 -26.0754 94.908 99.1551 -144.4116 -23.4282 -10.1112 112.478 -127.5199 -131.653 -9.0638 110.9383 110.2497 -127.161 -7.159 165.2911 -13.1834 -15.7282 165.7974 -177.5502 -0.4404 1.1043 178.2141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 10532 LenP2D= 32962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.61D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00222 0.00306 0.00403 0.00429 0.00737 0.00820 0.00930 0.01290 0.01341 0.01508 0.01542 0.01851 0.02065 0.02260 0.02397 0.02406 0.02856 0.02901 0.03981 0.04456 0.04491 0.04792 0.04827 0.05098 0.05119 0.05390 0.05437 0.05507 0.05740 0.05798 0.05992 0.06036 0.06095 0.06149 0.06359 0.06786 0.06791 0.06842 0.06856 0.08017 0.08165 0.08257 0.08329 0.08572 0.08963 0.09808 0.09852 0.11154 0.11290 0.16267 0.18773 0.20797 0.20852 0.21728 0.21985 0.22166 0.23408 0.24937 0.25010 0.25154 0.25273 0.25486 0.26451 0.26925 0.27192 0.27294 0.27679 0.28087 0.28147 0.30707 0.31241 0.31598 0.31800 0.31908 0.32236 0.32359 0.32408 0.32424 0.32433 0.32479 0.32484 0.32618 0.32657 0.33111 0.33119 0.33188 0.33198 0.33327 0.33373 0.33418 0.33497 0.34018 0.34630 0.40139 0.40377 0.42688 0.46206 0.48185 0.51735 0.57276 0.61892 0.82676 0.83751 0.96349 RFO step: Lambda=-5.73244350D-08. 1 2 0.00114439 0.00000088 0.00000048 0.00000021 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 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 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 D107 D108 3.37687 3.40209 2.45171 2.38989 2.82300 2.82282 2.58167 2.80476 2.80792 2.62196 2.68864 2.61355 1.97273 2.54331 2.56154 2.92811 2.91742 2.08347 2.08894 2.92246 2.08357 2.08937 2.93206 2.92160 2.08418 2.08933 2.92704 2.08438 2.08898 2.09222 2.08367 2.08917 2.07977 2.09429 2.08440 2.09680 2.09081 2.83298 2.82348 1.66824 1.95288 2.07345 2.25679 1.96741 2.09350 2.22147 2.21420 2.12995 1.93903 1.86974 1.85508 1.80354 1.97218 1.92429 1.95440 1.92246 1.88651 1.81095 1.97458 1.92163 1.95006 1.92026 1.88593 1.80387 1.96910 1.92287 1.95911 1.92078 1.88752 1.80915 1.97537 1.91871 1.95511 1.91762 1.88712 1.80839 1.91119 1.91712 1.95890 1.99494 1.87223 1.80269 1.91937 1.93346 1.95726 1.98461 1.86690 1.79996 1.92734 1.92128 1.95166 1.98909 1.87447 1.80210 1.93639 1.95110 1.94200 1.95176 1.88117 2.09404 2.07824 2.11088 2.14903 2.16724 1.96692 2.13343 2.01465 2.13505 2.18185 2.08426 2.01706 0.00257 0.00066 0.20975 -1.88331 2.34808 -2.94266 1.24746 -0.80433 0.20098 -1.89096 2.33217 -2.92836 1.26288 -0.79718 -0.03772 3.09608 3.09090 -0.05849 0.23965 -1.84806 2.36832 -2.86176 1.33371 -0.73309 0.16735 -1.91461 2.26814 -3.01800 1.18322 -0.91721 -0.04113 3.09967 -3.13614 0.00466 -0.00113 3.14126 3.13818 -0.00262 0.04899 -3.09861 -3.09053 0.04506 -3.13507 -0.00502 3.13221 -0.00358 0.66390 2.78054 -1.39052 2.77973 -1.38681 0.72531 -1.39031 0.72633 2.83845 -0.53264 1.52758 -2.61847 -2.66046 -0.60024 1.53690 1.52284 -2.70012 -0.56299 -0.52889 1.53686 -2.62541 -2.66189 -0.59614 1.52478 1.52649 -2.69095 -0.57003 0.65669 2.77874 -1.39234 2.77679 -1.38435 0.72775 -1.39509 0.72695 2.83906 -0.54555 1.52530 -2.62789 -2.67236 -0.60151 1.52848 1.50770 -2.70464 -0.57464 -0.50428 1.57380 -2.60462 -2.63984 -0.56176 1.54300 1.54552 -2.65959 -0.55483 3.06820 -0.06106 -0.06567 3.08826 -3.13005 0.00609 -0.00001 3.13613 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00023 0.00020 0.00022 0.00030 0.00026 0.00022 0.00030 0.00026 0.00002 0.00020 0.00013 0.00003 0.00020 0.00013 0.00005 0.00022 0.00015 0.00004 0.00006 -0.00005 0.00004 0.00006 -0.00005 0.00001 0.00003 -0.00007 -0.00009 -0.00007 -0.00008 -0.00025 -0.00023 -0.00023 -0.00019 -0.00017 -0.00017 0.00001 0.00014 -0.00033 -0.00020 -0.00038 0.00019 -0.00050 0.00007 -0.00004 -0.00009 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00006 0.00004 0.00005 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00005 -0.00001 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00007 -0.00008 0.00003 -0.00006 0.00003 -0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00004 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00004 0.00004 -0.00004 0.00007 -0.00006 -0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00000 0.00004 -0.00007 -0.00001 0.00005 0.00001 0.00001 -0.00005 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00007 0.00005 0.00002 -0.00007 0.00005 0.00009 0.00000 -0.00008 0.00005 -0.00005 0.00000 -0.00084 0.00058 0.00008 0.00007 0.00006 -0.00016 -0.00017 -0.00018 -0.00013 -0.00021 -0.00020 0.00014 0.00007 0.00007 -0.00028 0.00036 -0.00056 0.00007 -0.00007 -0.00004 -0.00002 0.00111 0.00113 0.00115 0.00005 0.00002 0.00004 -0.00123 -0.00125 -0.00124 -0.00016 -0.00023 0.00120 0.00113 0.00028 0.00036 0.00049 0.00056 0.00018 0.00038 -0.00001 0.00020 0.00039 0.00087 0.00001 -0.00019 -0.00008 -0.00012 -0.00013 -0.00010 -0.00015 -0.00015 -0.00011 -0.00015 -0.00016 0.00000 0.00001 0.00001 0.00004 0.00005 0.00006 0.00004 0.00005 0.00005 0.00012 0.00019 0.00015 0.00018 0.00025 0.00021 0.00018 0.00025 0.00021 -0.00004 0.00008 0.00002 -0.00003 0.00010 0.00003 -0.00002 0.00011 0.00004 0.00007 0.00008 0.00001 0.00007 0.00008 0.00001 0.00005 0.00006 0.00000 -0.00002 -0.00002 -0.00002 -0.00012 -0.00013 -0.00013 -0.00006 -0.00007 -0.00007 0.00009 -0.00042 -0.00054 -0.00105 -0.00066 -0.00048 -0.00018 0.00000 3.37683 3.40200 2.45171 2.38988 2.82298 2.82283 2.58170 2.80473 2.80798 2.62200 2.68869 2.61352 1.97269 2.54330 2.56153 2.92811 2.91742 2.08348 2.08891 2.92249 2.08359 2.08935 2.93204 2.92165 2.08417 2.08933 2.92700 2.08438 2.08900 2.09222 2.08367 2.08914 2.07980 2.09430 2.08440 2.09681 2.09080 2.83295 2.82345 1.66826 1.95288 2.07345 2.25679 1.96737 2.09357 2.22139 2.21423 2.12989 1.93906 1.86972 1.85507 1.80356 1.97214 1.92431 1.95438 1.92247 1.88652 1.81097 1.97453 1.92166 1.95004 1.92028 1.88593 1.80384 1.96910 1.92287 1.95913 1.92078 1.88752 1.80919 1.97541 1.91867 1.95517 1.91757 1.88707 1.80840 1.91120 1.91711 1.95890 1.99493 1.87224 1.80271 1.91940 1.93346 1.95730 1.98454 1.86689 1.80001 1.92735 1.92129 1.95161 1.98910 1.87445 1.80211 1.93638 1.95110 1.94202 1.95175 1.88117 2.09407 2.07817 2.11093 2.14905 2.16717 1.96696 2.13351 2.01465 2.13497 2.18190 2.08421 2.01706 0.00174 0.00124 0.20983 -1.88324 2.34815 -2.94282 1.24729 -0.80450 0.20085 -1.89117 2.33196 -2.92822 1.26294 -0.79711 -0.03799 3.09644 3.09034 -0.05841 0.23959 -1.84810 2.36829 -2.86065 1.33484 -0.73194 0.16739 -1.91459 2.26818 -3.01923 1.18198 -0.91845 -0.04129 3.09944 -3.13494 0.00579 -0.00085 -3.14157 3.13867 -0.00205 0.04917 -3.09822 -3.09054 0.04525 -3.13468 -0.00415 3.13222 -0.00377 0.66382 2.78042 -1.39065 2.77963 -1.38696 0.72515 -1.39042 0.72618 2.83829 -0.53265 1.52759 -2.61846 -2.66042 -0.60018 1.53696 1.52288 -2.70007 -0.56293 -0.52876 1.53705 -2.62525 -2.66170 -0.59589 1.52499 1.52667 -2.69070 -0.56982 0.65665 2.77882 -1.39232 2.77675 -1.38426 0.72778 -1.39511 0.72706 2.83910 -0.54548 1.52539 -2.62788 -2.67230 -0.60143 1.52849 1.50775 -2.70457 -0.57465 -0.50429 1.57378 -2.60464 -2.63996 -0.56189 1.54288 1.54545 -2.65966 -0.55489 3.06829 -0.06148 -0.06620 3.08721 -3.13071 0.00561 -0.00019 3.13613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.005706 0.001144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.467846e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 19 7 8 17 18 13 14 17 15 16 18 18 20 37 19 20 10 13 21 22 14 23 24 12 15 25 26 16 27 28 29 30 31 32 33 34 35 36 19 20 1.787 1.8003 1.2974 1.2647 1.4939 1.4938 1.3662 1.4842 1.4859 1.3875 1.4228 1.383 1.0439 1.3459 1.3555 1.5495 1.5438 1.1025 1.1054 1.5465 1.1026 1.1056 1.5516 1.546 1.1029 1.1056 1.5489 1.103 1.1054 1.1072 1.1026 1.1055 1.1006 1.1083 1.103 1.1096 1.1064 1.4991 1.4941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 13 13 14 15 15 16 18 18 20 1 1 10 10 10 13 13 21 9 9 9 14 14 23 12 12 12 15 15 25 11 11 11 16 16 27 4 4 4 9 9 29 4 4 4 10 10 31 5 5 5 11 11 33 5 5 5 12 12 35 2 2 4 3 3 5 7 7 17 6 6 8 1 4 4 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 14 17 17 16 18 18 20 37 37 19 20 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 4 19 19 5 6 6 17 20 20 8 19 19 95.583 111.8916 118.8001 129.3048 112.724 119.9487 127.2809 126.8645 122.0371 111.0983 107.128 106.288 103.3353 112.9977 110.2536 111.9787 110.1491 108.0892 103.7601 113.1349 110.1012 111.7303 110.0226 108.0557 103.3542 112.821 110.1722 112.2485 110.0528 108.1468 103.6568 113.1805 109.9339 112.0193 109.8717 108.1243 103.6131 109.5033 109.843 112.2365 114.3018 107.2712 103.2865 109.972 110.7793 112.1427 113.7099 106.9658 103.13 110.4285 110.0813 111.8221 113.9665 107.3995 103.2525 110.9472 111.7898 111.2684 111.8277 107.7828 119.9798 119.0741 120.9446 123.1303 124.1735 112.6962 122.2363 115.4308 122.3295 125.0106 119.4194 115.5693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 8 7 14 14 14 17 17 17 13 13 13 17 17 17 13 13 14 14 16 16 16 18 18 18 15 15 15 18 18 18 15 15 16 16 20 20 37 37 18 18 37 37 1 1 1 1 13 13 13 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 15 15 15 25 25 25 26 26 26 12 12 12 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 2 2 4 4 7 7 17 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 7 8 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 19 19 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 19 20 9 29 30 9 29 30 10 31 32 10 31 32 2 19 2 19 11 33 34 11 33 34 12 35 36 12 35 36 3 6 3 6 3 5 3 5 8 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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 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 0 278.22569999999985 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,19,20,17,18,6,7,8,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1/rA:37SO1O1NNNN2N2CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;;s9;;s11;s4s9;s4s10;s5s11;s5s12;s2s4;s3s5s6;s7s17;s6s8s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.803444 0.000000 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10.159630 10.759685 1.105624 2.193841 8.677392 9.758177 2.187438 2.842486 7.189791 4.034088 7.258006 6.238164 10.751379 10.319032 11.709090 11.050688 1.788396 0.000000 8.931558 5.268054 5.641613 7.534855 3.321885 5.041765 8.379615 7.412939 8.943667 9.711577 2.229649 1.103004 7.442993 8.997291 3.410518 2.212883 6.513801 4.642154 7.041325 6.397082 9.326233 9.241601 10.735972 9.866233 2.739427 2.476973 0.000000 8.545336 5.361201 5.019544 7.589723 2.868492 4.721139 8.147311 6.968426 9.215340 9.752417 2.190650 1.105443 7.676582 8.975942 2.830461 2.187511 6.496713 4.145453 6.843783 6.063231 9.609016 9.683017 10.817835 9.746944 2.467302 3.090454 1.788078 0.000000 6.602470 2.866822 7.713525 2.135837 6.796211 5.377940 4.920857 6.558285 2.214246 2.928015 8.380892 7.123494 1.107155 3.123846 8.212964 5.961526 2.843799 6.642249 4.254191 5.350625 2.451335 3.089130 3.982761 2.911702 9.288093 8.638265 7.174416 7.256732 0.000000 6.506401 2.565334 7.508047 2.136746 6.538949 5.146865 4.845523 6.398657 2.236144 3.384397 8.017880 6.886986 1.102632 3.300675 7.950266 5.672908 2.677445 6.411898 4.116597 5.168458 2.791918 2.445347 4.253505 3.901892 9.007266 8.048335 6.816113 7.283852 1.779460 0.000000 4.351037 4.184242 7.633892 2.140489 7.801154 5.599866 2.720368 5.282869 2.940436 2.214208 9.886110 9.109838 3.131229 1.105539 9.259633 7.607764 3.003537 6.998084 3.232433 4.685959 3.992588 2.929896 2.446510 3.086530 10.938654 9.946737 9.400005 9.496211 3.983697 3.711957 0.000000 4.025985 4.087616 7.274173 2.146878 7.521678 5.314169 2.436522 4.935971 3.387731 2.229734 9.709762 8.871321 3.302692 1.100568 8.969800 7.400515 2.866452 6.681020 2.958266 4.371026 4.252351 3.907843 2.777835 2.436714 10.692682 9.965450 9.288493 9.062442 3.703642 4.185768 1.773005 0.000000 7.492301 6.133456 3.041353 8.234835 2.139946 4.187336 7.723287 5.721702 10.321652 10.527659 2.211858 2.926062 8.816116 9.404670 1.108252 3.116787 6.920101 2.917187 6.621417 5.354805 10.954721 10.725615 11.511504 10.594581 2.451977 3.087977 3.981330 2.907042 8.601585 8.549089 9.748977 9.268514 0.000000 7.159160 6.154971 2.628779 8.232084 2.131610 4.024995 7.508521 5.370705 10.345167 10.600135 2.234350 3.388120 8.888569 9.373801 1.103019 3.304901 6.880111 2.683029 6.462380 5.121874 11.082226 10.572766 11.508890 10.847397 2.790532 2.443212 4.257029 3.903069 8.890180 8.495368 9.521421 9.336957 1.782122 0.000000 6.707529 3.270475 4.143645 5.539678 2.148923 2.959187 6.122686 5.300789 7.216856 7.852078 2.953588 2.208429 5.731129 6.943492 3.152119 1.109577 4.406634 2.973648 4.810872 4.219379 7.814379 7.417450 8.814130 8.160372 4.001809 2.946521 2.432708 3.077445 5.729044 5.124278 7.204899 7.252800 3.997971 3.746238 0.000000 6.523331 2.971045 4.100240 5.203565 2.156968 2.772118 5.877753 5.153091 6.954630 7.421760 3.376771 2.213074 5.411852 6.587388 3.291899 1.106408 4.094475 2.895902 4.548385 4.018266 7.461139 7.414160 8.469068 7.492643 4.232871 3.908091 2.770787 2.403683 5.108819 5.089919 7.092896 6.714384 3.677920 4.189152 1.790299 0.000000 4.500731 1.738703 3.308954 3.758994 2.542771 1.043922 3.842559 3.282500 5.897512 6.122437 4.644043 3.982031 4.460267 4.992704 4.025941 2.440333 2.429170 2.165595 2.514658 2.010470 6.662435 6.233272 7.069394 6.380597 5.665247 4.893771 4.547745 4.408826 4.528785 4.260311 5.306063 5.086607 4.549785 4.497464 2.407511 2.161415 0.000000 0.4604763 0.1725385 0.1268079 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= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 10600 LenP2D= 33229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.52D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1288.03309985829 -1287.03825022493 0.994849633366 -1287.92777191988 -0.889521694948 -1288.28683078946 -0.359058869587 -1288.47481014325 -0.187979353788 -1288.48950957557 -0.014699432315 -1288.50405745762 -0.014547882058 -1288.50656835629 -0.002510898664 -1288.50684833996 -0.000279983676 -1288.50686432911 -0.000015989151 -1288.50686798928 -0.000003660162 -1288.50699603223 -0.000128042955 -1288.50699710819 -0.000001075960 -1288.50699616280 0.000000945393 -1288.50699739783 -0.000001235029 -1288.50699747352 -0.000000075692 -1288.50699747701 -0.000000003489 -1288.50699747717 -0.000000000163 -1288.50699747726 -0.000000000086 -1288.50699747727 -0.000000000016 -1288.50699748 20 1.283886861228e+03 -6.387394785513e+03 2.133119230272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. 1.25821090e+00 -1.78177960e+00 5.95505873e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012145854 0.041556057 -0.000623917 -0.052082403 -0.042982911 0.015904804 -0.017429242 0.058255299 -0.031613821 0.012825941 0.002163690 -0.001016946 0.001333990 0.020164830 0.017812089 -0.006690308 -0.003421886 0.001593717 0.039860741 -0.007544628 -0.001564600 -0.034679757 0.004917672 0.000314749 0.005510787 -0.007398241 0.004340716 0.006856537 0.002008975 -0.007409952 -0.006008904 0.005773050 0.003061982 -0.002900639 -0.009565334 0.005637482 -0.011216557 -0.001017976 0.000989760 -0.002023396 0.010145029 0.002954788 -0.001804595 -0.003444889 -0.015821587 0.012244635 -0.009422832 -0.006388954 0.045797612 0.031479215 -0.014598859 0.016642407 -0.058446696 0.021500157 -0.030477599 -0.017678649 -0.000170158 0.009287532 -0.029317250 0.003836585 -0.000598150 -0.000456957 0.000240876 -0.001607894 0.001049121 0.000493594 -0.000179078 0.000777898 -0.000160125 -0.001632295 0.000155125 0.000057022 -0.000856979 -0.000199822 -0.000741156 0.001985441 0.000808668 -0.000889537 0.000602096 -0.000008974 0.000464745 0.000342809 -0.000173135 -0.000904595 0.000608312 0.001615257 0.002659572 -0.000040591 0.002282797 -0.004254003 -0.002242311 -0.002215425 -0.004988655 0.001020699 -0.001374084 0.005165036 -0.002171760 0.002247872 0.002635031 0.005601102 -0.005841677 0.000825584 -0.000484376 0.001649293 -0.004443249 -0.000764477 0.000981165 0.005558949 0.003224815 0.012480354 -0.000457125 0.058446696 0.015451428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1288.53399458030 -1288.53401054909 -0.000015968792 -1288.53401042215 0.000000126943 -1288.53401060855 -0.000000186406 -1288.53401063188 -0.000000023326 -1288.53401063701 -0.000000005136 -1288.53401063781 -0.000000000793 -1288.53401063792 -0.000000000112 -1288.53401063791 0.000000000011 -1288.53401063796 -0.000000000050 -1288.53401064 10 1.283304916160e+03 -6.385617099782e+03 2.132559048143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.153968 -18.755242 -18.712847 -14.054091 -14.051570 -14.027660 -14.026001 -14.017789 -10.025338 -10.011941 -9.995864 -9.976459 -9.946652 -9.945864 -9.936183 -9.925227 -9.918681 -9.917985 -9.907389 -9.903559 -7.752843 -5.776780 -5.770501 -5.763081 -0.968142 -0.947401 -0.919635 -0.880427 -0.858170 -0.850177 -0.804295 -0.741882 -0.723107 -0.696503 -0.684393 -0.669389 -0.618805 -0.610081 -0.579560 -0.557998 -0.544957 -0.530977 -0.516379 -0.497102 -0.492052 -0.473569 -0.463894 -0.448643 -0.437484 -0.416413 -0.408058 -0.397618 -0.390469 -0.384700 -0.382292 -0.381341 -0.372001 -0.368432 -0.360253 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74124 1.22705 0.98094 1.00515 1.14547 0.81737 1.78743 1.79557 1.80710 0.21262 0.21099 0.20943 0.55845 0.66746 0.81038 0.27103 0.43431 0.81029 1.13247 0.85926 0.96016 0.89196 1.11936 1.19530 1.07249 0.32123 0.39954 0.40889 1.13252 0.85918 0.97453 0.85628 1.26235 1.04745 1.06902 0.40969 0.25699 0.38923 1.15925 0.83098 0.82866 0.69076 0.97369 0.97474 1.11501 0.06496 0.14400 0.36026 1.15918 0.83111 0.81886 0.68499 0.94875 0.96151 1.17379 0.11498 0.09435 0.38976 1.15910 0.83111 0.81955 0.76168 0.95601 1.03884 1.14084 0.11584 0.22501 0.43718 1.16019 0.82983 0.90160 0.96554 1.08627 0.84820 0.84923 0.32253 0.15817 0.32079 1.16025 0.82975 0.91531 0.94126 0.90180 0.96394 0.90025 0.21781 0.20464 0.31862 1.17428 0.81426 0.72360 0.63624 0.85138 0.91472 0.89920 0.08436 0.19799 0.15258 1.17428 0.81423 0.72330 0.64113 0.91119 0.85375 0.89925 0.18846 0.10164 0.15134 1.17429 0.81426 0.72425 0.63346 0.90983 0.84403 0.90734 0.19054 0.06973 0.18119 1.17430 0.81423 0.72417 0.63752 0.83706 0.89694 0.92483 0.07820 0.14772 0.22064 1.17434 0.81424 0.73739 0.61990 0.90418 0.77285 0.95021 0.07573 0.06657 0.23888 1.17435 0.81422 0.73818 0.62977 0.77054 0.91510 0.94127 0.04574 0.06607 0.23293 1.17434 0.81426 0.73595 0.61567 0.75480 0.93985 0.93330 0.04927 0.13369 0.19244 1.17433 0.81427 0.73275 0.64245 0.91952 0.77262 0.93906 0.11055 0.06465 0.21961 1.17446 0.81405 0.78689 0.21672 0.84633 0.88158 0.78243 0.00557 0.05491 0.15048 1.17444 0.81439 0.78900 0.13505 0.83866 0.86392 0.80559 0.12403 0.04361 0.14999 1.17438 0.81383 0.76474 0.43081 0.87065 0.88075 0.82438 0.10231 -0.00329 0.21122 1.17440 0.81407 0.77814 0.24061 0.87985 0.85655 0.82092 0.04887 -0.02113 0.16251 0.51314 0.25324 0.51372 0.25890 0.51313 0.25114 0.51385 0.26009 0.51374 0.25683 0.51393 0.26322 0.51380 0.25631 0.51424 0.26104 0.51199 0.24773 0.51138 0.22896 0.51192 0.24582 0.51151 0.22434 0.51382 0.25811 0.51186 0.23120 0.51364 0.25250 0.51444 0.24326 0.46222 0.11979 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 S O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.507726 -0.360666 -0.257234 -0.142303 -0.177277 -0.485153 -0.442353 -0.353632 -0.448616 -0.458579 -0.448924 -0.455601 -0.354296 -0.328184 -0.343570 -0.389813 0.286574 0.261319 -0.069785 0.245211 0.233623 0.227371 0.235720 0.226065 0.229429 0.222848 0.229895 0.224719 0.240275 0.259663 0.242259 0.264148 0.228065 0.256941 0.233856 0.242293 0.417985 0.00000 1.51845186e+00 -2.59344332e+00 5.00524542e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8595 -6.5919 1.2722 7.7438 -100.1621 -130.8796 -123.2678 8.2784 -9.3601 4.1247 17.9411 -12.7765 -5.1646 8.2784 -9.3601 4.1247 59.1569 -28.4698 134.9268 64.6623 -84.3724 59.8558 20.3299 -1.9869 49.9247 -4.0828 -6845.4032 -2642.2006 -703.0965 265.4136 460.0538 267.3986 334.5724 573.5952 324.9501 -1695.0885 -1360.7912 -554.2027 149.0404 147.1131 80.2637 0 -1288.5340106 3.263E-9 1.697E-5 13.3387681,-9.4989823,-3.8397857,6.1547701,-6.9589913,3.0666201 C01 [X(C12H17N5O2S1)] 1.5184519 -2.5934433 0.5005245 @ -0.000012117 -0.000006614 0.000052875 -0.000005387 0.000007053 -0.000020638 0.000013934 0.000000141 0.000026162 0.000005608 -0.000022033 0.000003439 -0.000029941 0.000021132 -0.000043471 0.000045420 0.000006485 -0.000008735 -0.000027264 -0.000005615 -0.000058614 0.000025126 0.000005698 -0.000011177 0.000002222 0.000017695 0.000011243 -0.000013588 -0.000018219 -0.000025432 -0.000014235 -0.000021288 0.000002322 0.000016659 0.000026985 0.000021196 0.000005892 -0.000000576 -0.000017819 0.000003494 -0.000002846 0.000021153 0.000043614 -0.000005331 0.000012948 -0.000018981 -0.000011622 0.000012829 -0.000000700 0.000032394 0.000037914 -0.000015385 -0.000019714 -0.000004411 0.000003148 0.000015396 0.000064263 -0.000007337 -0.000005370 -0.000018813 0.000001512 -0.000006560 -0.000010661 -0.000005314 -0.000007923 -0.000011345 0.000004630 -0.000000959 0.000001965 0.000002097 0.000007292 0.000003914 0.000002732 -0.000000748 0.000002382 0.000001141 -0.000001173 -0.000000610 -0.000007616 -0.000008640 -0.000012506 -0.000000986 -0.000000278 -0.000010133 -0.000001925 0.000000563 -0.000005220 -0.000000896 -0.000003149 -0.000000208 -0.000003646 -0.000002521 -0.000006235 0.000005155 0.000002895 -0.000009083 -0.000002195 0.000003677 -0.000000624 -0.000008893 0.000001957 0.000002779 0.000004072 -0.000005010 0.000002901 -0.000000729 0.000006667 -0.000001776 -0.000009321 0.000000159 -0.000002776 278.22569999999985 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,19,20,17,18,6,7,8,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1/rA:37SO1O1NNNN2N2CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;;s9;;s11;s4s9;s4s10;s5s11;s5s12;s2s4;s3s5s6;s7s17;s6s8s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000258712 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H17N5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.22569999999985 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,19,20,17,18,6,7,8,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1/rA:37SO1O1NNNN2N2CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;;s9;;s11;s4s9;s4s10;s5s11;s5s12;s2s4;s3s5s6;s7s17;s6s8s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31858.inp" -scrdir="/scratch/" chk=000258712-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 000258712 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 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000154 0.000042 0.088974 0.027912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.658390e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1681.2190666889 242 560 242 78 78 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 37 37 37 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 0 278.22569999999985 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,19,20,17,18,6,7,8,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1/rA:37SO1O1NNNN2N2CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;;s9;;s11;s4s9;s4s10;s5s11;s5s12;s2s4;s3s5s6;s7s17;s6s8s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.916012 0.000000 4.670701 5.007540 0.000000 4.671999 2.306726 6.635736 0.000000 6.070594 4.145019 2.332931 6.294422 0.000000 3.902232 2.644932 2.375931 4.340096 2.339388 0.000000 1.786963 3.642079 5.269863 2.920714 6.003500 3.664305 0.000000 1.800308 4.275265 2.877829 4.905664 4.370922 2.429268 2.657124 0.000000 6.821937 4.216722 8.961945 2.387610 8.361703 6.618810 5.036605 7.260012 0.000000 6.082352 4.625482 8.881828 2.384291 8.646702 6.657927 4.354239 6.825765 1.549491 0.000000 8.405418 5.962907 4.277803 8.249132 2.373956 4.663025 8.309755 6.683574 10.060983 10.581375 0.000000 8.209144 4.990939 4.677089 7.287732 2.379544 4.312275 7.810117 6.615951 8.930136 9.533849 1.551581 0.000000 6.152552 2.740790 7.631357 1.493865 6.871607 5.261170 4.411265 6.246606 1.543832 2.426487 8.539312 7.395964 0.000000 4.560843 3.736199 7.512304 1.493772 7.518849 5.379790 2.816895 5.320159 2.435680 1.546502 9.592929 8.698852 2.475283 0.000000 7.221420 5.611397 2.829165 7.778467 1.484214 3.730735 7.362670 5.444983 9.825196 10.128963 1.546047 2.430179 8.324541 8.995872 0.000000 6.738127 3.560961 3.727790 5.857762 1.485886 2.839481 6.274389 5.219747 7.654200 8.163260 2.437503 1.548923 6.124317 7.236171 2.472770 0.000000 3.999205 1.297391 5.289310 1.366161 4.970078 2.975836 2.492241 3.807514 3.678797 3.723151 7.008258 6.155610 2.462605 2.585176 6.453190 4.666317 0.000000 4.758367 3.902079 1.264674 5.751503 1.387483 1.422768 4.909761 3.014913 8.001334 8.071288 3.685484 3.739686 6.601411 6.795643 2.486790 2.574982 4.387038 0.000000 2.534002 2.412667 4.445762 2.494017 4.799423 2.484999 1.345862 2.412064 4.855902 4.532453 7.064464 6.491811 3.858831 3.086818 6.215106 4.953846 1.499148 3.843627 0.000000 2.539170 2.932373 2.963463 3.863326 3.669827 1.383034 2.402243 1.355510 6.238118 6.004882 6.011195 5.691672 5.084127 4.578521 4.976992 4.203679 2.622135 2.509588 1.494121 0.000000 7.845331 4.940609 9.811740 3.333503 9.049126 7.450662 6.059280 8.237405 1.102522 2.225164 10.621585 9.391328 2.207496 3.413414 10.488387 8.220913 4.571316 8.799251 5.826879 7.170820 0.000000 7.012845 4.601580 9.248851 2.867344 8.682994 6.931922 5.269626 7.500980 1.105417 2.192886 10.336555 9.282278 2.186567 2.839475 10.134498 7.990270 4.063802 8.308024 5.155172 6.523188 1.787271 0.000000 6.527622 5.614336 9.715789 3.329462 9.608150 7.546404 4.887630 7.482339 2.226902 1.102581 11.573264 10.565733 3.406513 2.206800 11.091943 9.171504 4.642863 8.966774 5.290330 6.783520 2.739747 2.475121 0.000000 6.433316 4.922065 9.102347 2.864320 8.835990 6.916478 4.765604 7.130645 2.191107 1.105646 10.767094 9.653244 2.828279 2.187468 10.299809 8.339531 4.095515 8.292531 4.899135 6.309346 2.470160 3.091111 1.787125 0.000000 9.353319 6.971695 5.041125 9.260703 3.325181 5.655970 9.317344 7.603449 11.047486 11.570478 1.102900 2.225132 9.515442 10.608258 2.213112 3.414213 8.029112 4.596961 8.079995 6.993965 11.564976 11.358100 12.580742 11.705006 0.000000 8.587674 6.149277 4.609545 8.411939 2.845454 4.934264 8.483651 6.900902 10.159630 10.759685 1.105624 2.193841 8.677392 9.758177 2.187439 2.842486 7.189791 4.034088 7.258006 6.238165 10.751379 10.319032 11.709090 11.050688 1.788396 0.000000 8.931558 5.268054 5.641614 7.534855 3.321885 5.041765 8.379615 7.412939 8.943666 9.711576 2.229649 1.103004 7.442993 8.997291 3.410518 2.212883 6.513801 4.642154 7.041325 6.397083 9.326232 9.241601 10.735972 9.866233 2.739428 2.476973 0.000000 8.545336 5.361201 5.019544 7.589723 2.868491 4.721139 8.147311 6.968426 9.215339 9.752418 2.190649 1.105442 7.676582 8.975942 2.830460 2.187511 6.496713 4.145454 6.843783 6.063232 9.609016 9.683017 10.817835 9.746944 2.467301 3.090454 1.788078 0.000000 6.602471 2.866822 7.713525 2.135836 6.796211 5.377939 4.920857 6.558285 2.214246 2.928015 8.380893 7.123495 1.107155 3.123846 8.212964 5.961526 2.843800 6.642249 4.254191 5.350625 2.451334 3.089129 3.982761 2.911703 9.288093 8.638266 7.174416 7.256732 0.000000 6.506401 2.565334 7.508048 2.136746 6.538949 5.146865 4.845523 6.398657 2.236143 3.384396 8.017880 6.886986 1.102632 3.300675 7.950266 5.672908 2.677445 6.411898 4.116596 5.168459 2.791918 2.445346 4.253505 3.901892 9.007266 8.048335 6.816113 7.283853 1.779459 0.000000 4.351037 4.184242 7.633892 2.140489 7.801154 5.599866 2.720367 5.282868 2.940437 2.214210 9.886110 9.109837 3.131229 1.105539 9.259632 7.607763 3.003537 6.998084 3.232432 4.685958 3.992588 2.929896 2.446511 3.086530 10.938654 9.946736 9.400004 9.496211 3.983697 3.711956 0.000000 4.025985 4.087616 7.274173 2.146877 7.521677 5.314168 2.436521 4.935970 3.387732 2.229734 9.709762 8.871320 3.302691 1.100568 8.969799 7.400514 2.866452 6.681019 2.958265 4.371025 4.252351 3.907843 2.777835 2.436714 10.692681 9.965449 9.288492 9.062441 3.703642 4.185767 1.773005 0.000000 7.492302 6.133456 3.041352 8.234836 2.139946 4.187336 7.723287 5.721701 10.321651 10.527658 2.211858 2.926061 8.816116 9.404670 1.108251 3.116787 6.920100 2.917187 6.621417 5.354805 10.954720 10.725614 11.511504 10.594581 2.451978 3.087977 3.981330 2.907042 8.601584 8.549089 9.748976 9.268513 0.000000 7.159160 6.154971 2.628778 8.232084 2.131610 4.024995 7.508521 5.370705 10.345166 10.600135 2.234350 3.388119 8.888569 9.373801 1.103019 3.304901 6.880111 2.683028 6.462380 5.121874 11.082225 10.572765 11.508889 10.847396 2.790533 2.443213 4.257030 3.903069 8.890180 8.495368 9.521421 9.336956 1.782122 0.000000 6.707529 3.270474 4.143645 5.539678 2.148923 2.959187 6.122686 5.300789 7.216855 7.852078 2.953589 2.208429 5.731129 6.943492 3.152119 1.109577 4.406634 2.973648 4.810871 4.219380 7.814379 7.417450 8.814130 8.160371 4.001809 2.946521 2.432708 3.077445 5.729044 5.124278 7.204898 7.252799 3.997971 3.746239 0.000000 6.523332 2.971044 4.100241 5.203565 2.156968 2.772118 5.877753 5.153090 6.954629 7.421759 3.376772 2.213075 5.411852 6.587388 3.291899 1.106409 4.094474 2.895903 4.548385 4.018266 7.461138 7.414160 8.469068 7.492642 4.232872 3.908091 2.770787 2.403683 5.108818 5.089919 7.092896 6.714383 3.677920 4.189152 1.790300 0.000000 4.500732 1.738703 3.308954 3.758995 2.542771 1.043921 3.842560 3.282500 5.897511 6.122437 4.644043 3.982031 4.460268 4.992705 4.025940 2.440333 2.429171 2.165595 2.514659 2.010471 6.662436 6.233272 7.069394 6.380597 5.665247 4.893771 4.547745 4.408825 4.528785 4.260312 5.306063 5.086607 4.549784 4.497463 2.407510 2.161415 0.000000 C12H17N5O2S 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 0 278.22569999999985 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,19,20,17,18,6,7,8,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1/rA:37SO1O1NNNN2N2CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;;s9;;s11;s4s9;s4s10;s5s11;s5s12;s2s4;s3s5s6;s7s17;s6s8s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4604763 0.1725385 0.1268079 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= 12561 NPrTT= 63305 LenC2= 10600 LenP2D= 33229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.52D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1288.06208348830 -1286.76185714682 1.300226341484 -1287.83161124200 -1.069754095182 -1286.58822790307 1.243383338931 -1288.45548617873 -1.867258275661 -1288.47279969691 -0.017313518180 -1288.52692794065 -0.054128243738 -1288.53250502168 -0.005577081032 -1288.53312587838 -0.000620856698 -1288.53368464386 -0.000558765479 -1288.53375220625 -0.000067562395 -1288.53376493418 -0.000012727922 -1288.53377445125 -0.000009517074 -1288.53395732093 -0.000182869684 -1288.53395789131 -0.000000570380 -1288.53395785070 0.000000040612 -1288.53395848324 -0.000000632536 -1288.53395890089 -0.000000417649 -1288.53395891866 -0.000000017772 -1288.53395891927 -0.000000000608 -1288.53395891935 -0.000000000086 -1288.53395891940 -0.000000000044 -1288.53395892 22 1.283305056236e+03 -6.385617082429e+03 2.132559000584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 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= 740000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 5.90D+02 1.36D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 3.85D+02 4.82D+00. 111 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.21D+00 2.09D-01. 111 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.93D-03 9.54D-03. 73 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 5.36D-07 5.85D-05. 15 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 5.33D-11 8.05D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 9.94D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 534 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.716 -4.963 224.382 0.383 -0.039 106.501 423.935 -19.491 482.950 3.070 -0.255 177.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3680.900S 2018-02-21T22:17:24.000+01:00 -88.15397 -18.75525 -18.71284 -14.05409 -14.05157 -14.02766 -14.02600 -14.01779 -10.02534 -10.01194 -9.99586 -9.97646 -9.94665 -9.94586 -9.93619 -9.92523 -9.91867 -9.91798 -9.90739 -9.90356 -7.75285 -5.77678 -5.77050 -5.76309 -0.96814 -0.94740 -0.91963 -0.88042 -0.85817 -0.85018 -0.80430 -0.74188 -0.72311 -0.69650 -0.68439 -0.66939 -0.61881 -0.61008 -0.57956 -0.55800 -0.54496 -0.53098 -0.51638 -0.49710 -0.49205 -0.47357 -0.46389 -0.44864 -0.43749 -0.41641 -0.40806 -0.39762 -0.39047 -0.38470 -0.38229 -0.38134 -0.37200 -0.36843 -0.36025 -0.34511 -0.34027 -0.33240 -0.33021 -0.32851 -0.32720 -0.31509 -0.31201 -0.30719 -0.29439 -0.28709 -0.28117 -0.25912 -0.24633 -0.23251 -0.22506 -0.20280 -0.19066 -0.18762 -0.10900 -0.05246 -0.04739 -0.00476 0.01510 0.05797 0.06548 0.07070 0.07735 0.07895 0.08901 0.09234 0.09688 0.10150 0.10914 0.11826 0.12290 0.12700 0.13255 0.14287 0.14782 0.15258 0.16541 0.16790 0.17386 0.17797 0.18226 0.18374 0.19354 0.19739 0.19965 0.20822 0.21562 0.21804 0.21999 0.22838 0.24022 0.24588 0.24791 0.25205 0.26215 0.26714 0.27068 0.27268 0.27842 0.28477 0.28854 0.29628 0.29938 0.30851 0.32833 0.32864 0.33215 0.34620 0.35228 0.35898 0.36515 0.37566 0.37791 0.38219 0.39088 0.39695 0.39979 0.40587 0.41740 0.41948 0.42478 0.44010 0.44645 0.45384 0.45991 0.46452 0.46957 0.47530 0.48668 0.49934 0.50863 0.52639 0.53023 0.53205 0.54593 0.56251 0.56952 0.58152 0.58865 0.59812 0.63931 0.65197 0.67545 0.69518 0.70298 0.71502 0.73527 0.74347 0.75304 0.77317 0.78392 0.81908 0.84124 0.86695 0.88399 0.88981 0.89742 0.90637 0.92831 0.93528 0.95421 0.96130 0.97863 0.98237 1.00322 1.01505 1.03072 1.04365 1.05185 1.07426 1.08204 1.09545 1.09961 1.10788 1.11101 1.11686 1.13561 1.18089 1.18259 1.18973 1.19930 1.21422 1.23077 1.26805 1.30652 1.36043 1.36339 1.38724 1.40800 1.46383 1.50890 1.54114 1.70427 1.75857 5.04152 5.09776 5.13950 7.26995 22.31746 22.42789 22.48928 22.50390 22.55222 22.55900 22.56851 22.60421 22.61346 22.64287 22.64666 22.65685 31.46741 31.49256 31.50006 31.51318 31.55806 41.55867 41.57667 191.49145 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 S O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.507715 -0.360606 -0.257282 -0.142131 -0.177393 -0.485213 -0.442367 -0.353696 -0.448548 -0.458518 -0.448834 -0.455669 -0.354490 -0.328306 -0.343568 -0.389825 0.286505 0.261540 -0.069755 0.245278 0.233620 0.227352 0.235702 0.226035 0.229402 0.222839 0.229915 0.224738 0.240295 0.259689 0.242256 0.264161 0.228040 0.256936 0.233891 0.242282 0.418010 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 S O O N N N N N C C C C C C C C C C C C 0.507715 -0.360606 -0.257282 -0.142131 -0.177393 -0.067203 -0.442367 -0.353696 0.012423 0.003219 0.003408 -0.001015 0.145494 0.178111 0.141408 0.086348 0.286505 0.261540 -0.069755 0.245278 0.00000 -1.60111703e+00 -2.59198027e+00 1.49545196e-03 2.57716294e+02 -4.96348547e+00 2.24382070e+02 3.83327908e-01 -3.93526107e-02 1.06501225e+02 -8.6194 -4.3613 -1.3077 -0.0015 0.0009 0.0010 14.2114 23.7164 50.5176 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6989 23.5669 50.4761 57.5809 73.2381 85.2157 100.3827 123.5421 136.8951 180.4961 188.2120 198.8135 205.4059 240.4520 243.0890 259.5309 279.3475 310.0485 316.3098 381.8861 414.3030 471.7824 476.2613 532.9914 566.6031 570.0712 590.3948 636.8606 652.6316 693.1176 703.2124 705.8426 720.1765 767.4049 782.7124 818.9197 848.2431 858.5566 864.0946 865.4367 884.0590 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