Gaussian 09 GINC-KIMIK2022 CBGUSER 000231973 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1326999999999 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15,16,17)/rA:44OOOONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s1;s2;s3;s4;s10;s11;s12;s13;s6;s6;s7;s7;s8;s9;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29410.inp" -scrdir="/scratch/" chk=000231973.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 000231973 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 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 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 8 10 8 11 9 12 9 13 6 7 24 8 18 19 9 20 21 22 23 14 25 26 15 27 28 16 29 30 17 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.4299 1.4566 1.4209 1.4552 1.429 1.4571 1.4215 1.4551 1.4923 1.4918 1.0334 1.5394 1.1114 1.1134 1.5389 1.1149 1.1098 1.1102 1.1104 1.5172 1.1048 1.1036 1.5179 1.1049 1.1029 1.517 1.1035 1.1049 1.5181 1.1032 1.1048 1.095 1.0976 1.0987 1.0947 1.0972 1.0993 1.095 1.0977 1.0989 1.0948 1.0971 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 8 8 9 9 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 1 1 1 2 2 6 3 3 3 4 4 7 1 1 1 14 14 25 2 2 2 15 15 27 3 3 3 16 16 29 4 4 4 17 17 31 10 10 10 33 33 34 11 11 11 36 36 37 12 12 12 39 39 40 13 13 13 42 42 43 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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 17 17 17 10 11 12 13 7 24 24 8 18 19 18 19 19 9 20 21 20 21 21 2 6 22 6 22 22 4 7 23 7 23 23 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 114.9703 117.0724 114.8273 117.2934 111.2917 109.0822 109.2194 107.4577 113.909 109.2261 110.0514 108.6248 107.4707 107.8639 108.7701 114.6691 108.7651 110.4932 106.1415 109.3897 104.0905 112.8147 113.2145 102.4444 115.0562 109.5359 103.458 112.8056 114.4661 102.1006 114.7233 104.3133 108.5811 107.7747 112.8987 112.706 110.2038 104.4325 109.1501 107.1314 112.7973 112.5481 110.4098 104.2104 107.7049 108.6639 112.741 112.9286 110.2201 104.4648 107.0331 109.2271 112.5101 112.772 110.4602 111.4465 111.22 110.9637 108.2738 108.1535 106.5941 111.5216 111.3355 110.8097 108.3064 108.1703 106.5021 111.466 111.2412 110.9535 108.2842 108.1684 106.5352 111.4906 111.3922 110.7933 108.2964 108.1398 106.534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 8 11 11 11 8 8 8 12 12 12 9 9 9 13 13 13 9 9 9 7 7 7 24 24 24 6 6 6 24 24 24 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 10 10 10 8 8 8 11 11 11 9 9 9 12 12 12 9 9 9 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 6 22 14 25 26 1 6 22 15 27 28 4 7 23 16 29 30 3 7 23 17 31 32 8 18 19 8 18 19 9 20 21 9 20 21 1 2 22 1 2 22 1 2 22 3 4 23 3 4 23 3 4 23 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -66.4897 172.2329 46.832 170.715 50.0896 -69.2763 -54.7537 60.8271 -174.6628 157.8026 36.9449 -82.6155 -64.8899 172.6459 48.0951 169.722 -70.3153 49.0766 -55.3132 60.3297 -175.095 156.3943 -84.0974 35.5091 -177.0538 60.7666 -59.3926 62.3716 -59.808 -179.9672 -173.4905 68.7023 -49.9311 -52.9966 -170.8039 70.5627 -85.8568 155.4511 38.1062 38.6881 -80.004 162.6511 156.0919 37.3998 -79.945 -174.0308 66.8489 -50.7355 -56.2203 -175.3407 67.0749 59.9113 -59.209 -176.7935 177.1669 -61.9082 56.5711 -65.1386 55.7863 174.2656 60.5332 -178.5418 -60.0625 173.307 -65.5944 52.7443 -68.294 52.8046 171.1433 57.4458 178.5443 -63.117 176.4545 -62.5792 55.8335 59.948 -179.0857 -60.673 -65.7994 55.167 173.5796 172.7236 -66.1727 52.2317 56.9786 178.0823 -63.5134 -68.7779 52.3258 170.7301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 264 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 60469 LenC2= 10411 LenP2D= 31960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.40D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00336 0.00394 0.00461 0.00523 0.00531 0.00540 0.00620 0.00666 0.00914 0.00956 0.00971 0.01275 0.01315 0.01414 0.01462 0.01775 0.04425 0.04523 0.05279 0.05380 0.05388 0.05417 0.05461 0.05533 0.05555 0.05642 0.05678 0.05697 0.05709 0.05714 0.05719 0.05724 0.05729 0.05735 0.05741 0.05762 0.05777 0.05819 0.06157 0.06824 0.08584 0.08828 0.09494 0.09588 0.11038 0.11082 0.11125 0.11199 0.11952 0.12404 0.13020 0.13467 0.13530 0.13552 0.13572 0.15708 0.15923 0.15963 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16008 0.16051 0.16092 0.18287 0.19002 0.20482 0.21055 0.21352 0.21663 0.21905 0.21962 0.22006 0.22320 0.22440 0.24944 0.25060 0.25832 0.26165 0.28420 0.28902 0.29892 0.30564 0.30596 0.30649 0.30964 0.32059 0.32256 0.32461 0.32563 0.32586 0.32719 0.33118 0.33147 0.33154 0.33161 0.33268 0.33295 0.33346 0.33372 0.33764 0.33768 0.33803 0.33834 0.33919 0.33946 0.33961 0.34000 0.34018 0.34242 0.34254 0.34274 0.34343 0.37344 0.37489 0.37586 0.38038 0.40687 0.41279 0.42229 0.42491 0.44325 RFO step: Lambda=-1.05338428D-07. 1 2 0.00090119 0.00000064 0.00000046 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.76433 2.79661 2.75586 2.80169 2.74374 2.79790 2.77906 2.80366 2.77864 2.77936 1.94615 2.90019 2.11370 2.09158 2.89945 2.09002 2.11381 2.09335 2.09480 2.88669 2.09378 2.09975 2.88869 2.09370 2.09644 2.88630 2.10026 2.09383 2.88876 2.09754 2.09281 2.08896 2.08612 2.08616 2.08956 2.08620 2.08616 2.08897 2.08605 2.08578 2.08940 2.08615 2.08622 1.98307 2.01777 1.97942 2.00893 2.00530 1.94266 1.95679 1.90595 1.97538 1.90994 1.90457 1.88751 1.87847 1.90977 1.91445 1.98867 1.88415 1.90131 1.86240 1.95790 1.84352 1.92668 1.99987 1.80698 1.93063 1.95938 1.86021 1.94913 1.97654 1.78514 1.93553 1.87463 1.90593 1.90180 1.94908 1.94200 1.88976 1.86590 1.90825 1.91209 1.94694 1.93227 1.89801 1.87291 1.90167 1.90856 1.94187 1.94966 1.88861 1.86341 1.91636 1.90789 1.93190 1.94975 1.89433 1.92564 1.93041 1.93155 1.89294 1.89260 1.88958 1.92770 1.93113 1.92882 1.89510 1.89291 1.88706 1.92622 1.93037 1.93071 1.89326 1.89394 1.88823 1.92723 1.93043 1.92987 1.89504 1.89289 1.88726 -1.20129 2.89172 0.80419 3.11664 1.00009 -1.06090 -1.09463 1.00715 3.11126 2.84106 0.73096 -1.34746 -1.18970 2.91993 0.80361 3.11346 -1.06531 0.99573 -1.04719 1.06054 -3.13881 2.91139 -1.27667 0.79959 -3.11990 1.03798 -1.05689 0.91545 -1.20986 2.97846 -3.07011 1.14922 -0.93709 -0.82932 -2.89317 1.30370 -1.13170 2.98748 0.95322 1.03584 -1.12817 3.12076 3.07448 0.91046 -1.12379 -3.12315 0.99705 -0.99820 -1.04051 3.07970 1.08445 0.97553 -1.18745 3.10048 3.13437 -1.05441 1.03964 -1.05959 1.03482 3.12888 1.05431 -3.13447 -1.04041 3.10633 -1.07795 1.01165 -1.09154 1.00737 3.09696 1.02467 3.12358 -1.07002 3.12809 -1.05994 1.03185 1.04934 -3.13869 -1.04690 -1.06341 1.03175 3.12354 3.12265 -1.06245 1.02762 1.03755 3.13564 -1.05748 -1.07562 1.02247 3.11254 0.00002 -0.00001 0.00004 0.00003 0.00004 -0.00002 -0.00003 -0.00002 0.00004 0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00002 -0.00005 -0.00003 -0.00005 0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00020 0.00032 0.00016 0.00009 0.00021 0.00019 0.00012 0.00024 -0.00044 -0.00042 -0.00037 -0.00044 -0.00042 -0.00037 -0.00039 -0.00037 -0.00032 0.00081 0.00070 0.00077 0.00075 0.00064 0.00071 0.00085 0.00075 0.00081 0.00008 0.00005 0.00011 -0.00002 -0.00005 0.00000 0.00010 0.00007 0.00012 0.00003 -0.00002 0.00009 0.00009 0.00016 -0.00008 -0.00015 -0.00009 0.00028 0.00047 0.00005 -0.00002 -0.00005 -0.00009 -0.00002 -0.00006 -0.00010 0.00000 -0.00001 0.00004 0.00001 0.00001 0.00002 0.00001 0.00000 0.00004 0.00004 0.00003 0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00017 -0.00019 -0.00019 -0.00007 -0.00049 -0.00019 -0.00020 -0.00017 0.00003 -0.00038 0.00020 0.00016 0.00016 -0.00021 -0.00015 -0.00015 0.00003 0.00027 0.00024 -0.00027 0.00000 0.00019 0.00008 0.00004 -0.00003 -0.00014 0.00013 -0.00003 0.00009 0.00016 -0.00022 0.00007 -0.00006 -0.00003 -0.00001 0.00001 0.00002 0.00011 -0.00009 -0.00003 0.00004 -0.00006 0.00003 0.00006 0.00002 0.00005 0.00004 -0.00002 -0.00016 0.00007 0.00009 0.00001 -0.00005 0.00003 -0.00014 -0.00016 0.00004 0.00002 0.00001 0.00001 0.00008 -0.00012 0.00013 -0.00007 0.00001 -0.00003 0.00007 -0.00013 -0.00007 0.00009 0.00000 0.00004 0.00008 -0.00013 0.00007 -0.00005 0.00001 0.00002 0.00008 -0.00087 -0.00080 -0.00086 -0.00057 -0.00056 -0.00053 -0.00008 -0.00023 -0.00020 -0.00004 -0.00010 -0.00006 0.00007 -0.00004 0.00017 0.00071 0.00081 0.00067 0.00021 0.00034 0.00022 0.00011 0.00014 0.00003 -0.00047 -0.00063 -0.00059 0.00041 0.00025 0.00029 -0.00020 -0.00002 -0.00012 -0.00109 -0.00091 -0.00100 -0.00046 -0.00017 -0.00025 -0.00040 -0.00011 -0.00019 0.00000 0.00028 0.00021 0.00031 0.00034 0.00022 0.00002 0.00005 -0.00006 0.00045 0.00048 0.00037 -0.00002 -0.00009 0.00005 -0.00005 -0.00012 0.00002 -0.00003 -0.00010 0.00004 -0.00114 -0.00112 -0.00099 -0.00116 -0.00114 -0.00101 -0.00114 -0.00112 -0.00099 0.00074 0.00062 0.00073 0.00065 0.00053 0.00064 0.00084 0.00071 0.00082 -0.00070 -0.00072 -0.00061 -0.00082 -0.00084 -0.00073 -0.00062 -0.00065 -0.00053 2.76436 2.79659 2.75595 2.80178 2.74390 2.79783 2.77891 2.80357 2.77893 2.77983 1.94620 2.90017 2.11365 2.09149 2.89943 2.08996 2.11372 2.09335 2.09479 2.88673 2.09379 2.09977 2.88871 2.09370 2.09643 2.88634 2.10030 2.09386 2.88878 2.09758 2.09283 2.08895 2.08611 2.08614 2.08959 2.08616 2.08616 2.08897 2.08604 2.08576 2.08941 2.08611 2.08621 1.98290 2.01757 1.97923 2.00887 2.00481 1.94247 1.95659 1.90578 1.97541 1.90957 1.90478 1.88767 1.87864 1.90956 1.91430 1.98853 1.88418 1.90158 1.86264 1.95763 1.84352 1.92687 1.99995 1.80702 1.93060 1.95924 1.86034 1.94910 1.97663 1.78530 1.93531 1.87470 1.90588 1.90176 1.94907 1.94201 1.88977 1.86601 1.90817 1.91207 1.94698 1.93221 1.89804 1.87297 1.90169 1.90861 1.94191 1.94965 1.88845 1.86348 1.91645 1.90790 1.93185 1.94978 1.89419 1.92548 1.93045 1.93157 1.89294 1.89261 1.88966 1.92758 1.93126 1.92875 1.89511 1.89288 1.88713 1.92610 1.93030 1.93080 1.89326 1.89398 1.88831 1.92711 1.93051 1.92982 1.89505 1.89291 1.88734 -1.20215 2.89092 0.80333 3.11607 0.99953 -1.06143 -1.09471 1.00693 3.11106 2.84102 0.73086 -1.34753 -1.18964 2.91989 0.80378 3.11417 -1.06450 0.99639 -1.04698 1.06088 -3.13859 2.91151 -1.27653 0.79962 -3.12037 1.03735 -1.05748 0.91586 -1.20961 2.97875 -3.07031 1.14920 -0.93721 -0.83041 -2.89408 1.30269 -1.13215 2.98731 0.95297 1.03544 -1.12828 3.12057 3.07447 0.91075 -1.12359 -3.12285 0.99739 -0.99798 -1.04049 3.07975 1.08439 0.97598 -1.18697 3.10085 3.13434 -1.05450 1.03970 -1.05964 1.03470 3.12890 1.05428 -3.13456 -1.04037 3.10518 -1.07906 1.01066 -1.09270 1.00624 3.09596 1.02352 3.12246 -1.07100 3.12883 -1.05932 1.03258 1.04999 -3.13816 -1.04626 -1.06257 1.03246 3.12436 3.12195 -1.06317 1.02701 1.03673 3.13480 -1.05821 -1.07624 1.02182 3.11200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000014 0.004705 0.000901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.985429e-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 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 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 8 10 8 11 9 12 9 13 6 7 24 8 18 19 9 20 21 22 23 14 25 26 15 27 28 16 29 30 17 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.4628 1.4799 1.4583 1.4826 1.4519 1.4806 1.4706 1.4836 1.4704 1.4708 1.0299 1.5347 1.1185 1.1068 1.5343 1.106 1.1186 1.1078 1.1085 1.5276 1.108 1.1111 1.5286 1.1079 1.1094 1.5274 1.1114 1.108 1.5287 1.11 1.1075 1.1054 1.1039 1.1039 1.1057 1.104 1.104 1.1054 1.1039 1.1037 1.1057 1.1039 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 8 8 9 9 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 1 1 1 2 2 6 3 3 3 4 4 7 1 1 1 14 14 25 2 2 2 15 15 27 3 3 3 16 16 29 4 4 4 17 17 31 10 10 10 33 33 34 11 11 11 36 36 37 12 12 12 39 39 40 13 13 13 42 42 43 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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 17 17 17 10 11 12 13 7 24 24 8 18 19 18 19 19 9 20 21 20 21 21 2 6 22 6 22 22 4 7 23 7 23 23 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 113.6217 115.6095 113.4121 115.1035 114.8951 111.3063 112.1156 109.2029 113.181 109.4317 109.1241 108.1462 107.6286 109.4218 109.6898 113.9426 107.9539 108.9371 106.7077 112.1795 105.6261 110.3905 114.5838 103.5325 110.6169 112.2645 106.5822 111.6767 113.2474 102.2809 110.8978 107.4085 109.202 108.965 111.6743 111.2682 108.2751 106.9083 109.3349 109.5549 111.5515 110.7109 108.7481 107.3098 108.9574 109.3522 111.2609 111.7075 108.2093 106.7657 109.7994 109.3141 110.6896 111.7123 108.5368 110.3308 110.6045 110.6698 108.4572 108.4381 108.2652 110.449 110.6455 110.5132 108.5811 108.4559 108.1206 110.3644 110.6021 110.6216 108.4758 108.515 108.1875 110.4224 110.6056 110.5732 108.578 108.4546 108.132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 8 11 11 11 8 8 8 12 12 12 9 9 9 13 13 13 9 9 9 7 7 7 24 24 24 6 6 6 24 24 24 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 8 8 10 10 10 8 8 8 11 11 11 9 9 9 12 12 12 9 9 9 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 6 22 14 25 26 1 6 22 15 27 28 4 7 23 16 29 30 3 7 23 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15,16,17)/rA:44OOOONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s1;s2;s3;s4;s10;s11;s12;s13;s6;s6;s7;s7;s8;s9;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326538 0.000000 6.502899 7.195052 0.000000 5.219269 6.571859 2.328334 0.000000 3.019586 3.688043 3.646566 2.988155 0.000000 2.342283 2.472481 4.794218 4.313514 1.492269 0.000000 4.330106 4.883342 2.331110 2.490162 1.491771 2.463519 0.000000 1.429933 1.420910 6.068814 5.220062 2.444375 1.539407 3.793975 0.000000 5.268680 6.122877 1.429009 1.421465 2.449944 3.795306 1.538950 4.889343 0.000000 1.456596 2.908800 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9.628713 6.825746 6.091286 7.108872 1.792837 1.787609 0.000000 9.606862 10.729501 3.396501 5.058149 7.017026 8.251563 5.777975 9.464493 4.603564 10.682855 11.189189 2.174836 5.461105 11.008848 12.695067 1.105435 6.094668 8.473858 8.358101 5.791013 5.915047 9.475178 4.759826 7.169912 11.600895 10.476389 11.031464 10.748951 2.537100 2.547159 6.360127 4.767679 11.887085 11.357671 10.205751 13.189802 13.207890 12.955618 0.000000 8.798688 9.913345 2.681378 4.438049 6.305891 7.395771 4.957256 8.716833 4.038845 10.001802 10.162741 2.176685 4.414703 10.271163 11.673222 1.103889 5.199291 7.405008 7.561954 5.089345 4.780142 8.928399 4.602045 6.454915 10.882000 9.976628 9.934558 9.656337 3.107712 2.538476 5.189964 3.495979 11.231449 10.462399 9.514805 12.051781 12.242339 12.007612 1.792758 0.000000 8.954313 9.731815 2.668341 4.935909 6.209040 7.257294 4.835907 8.597132 4.045950 10.157672 10.128520 2.176826 5.327065 10.671256 11.597126 1.103749 6.351693 7.453640 7.184880 4.594805 4.919973 8.660084 4.322717 6.591053 10.968284 10.016162 10.091765 9.566594 2.539233 3.108579 5.986898 4.572320 11.618981 10.961001 10.005658 12.059101 12.214413 11.770574 1.793086 1.788138 0.000000 6.140902 8.196822 4.948255 3.394411 5.460640 6.326945 5.167387 6.998604 4.631784 6.978165 8.187018 5.346439 2.176889 6.447675 9.586182 6.105675 1.105663 5.997597 7.219376 6.198614 4.754626 7.516617 5.402030 4.763941 7.940941 7.294388 7.411260 8.171221 6.178410 4.624868 2.525580 2.553597 7.296015 6.379594 5.553445 9.852732 9.780538 10.359570 6.684025 5.594633 6.921320 0.000000 6.557646 8.619902 4.243620 2.675164 5.396975 6.578847 5.001268 7.265846 3.980899 7.318462 8.894328 4.208185 2.177915 6.944120 10.350175 5.104315 1.103941 6.536650 7.381867 5.948922 4.912190 7.540818 4.502888 4.737805 8.371385 7.365990 8.256456 8.885682 4.913822 3.277061 3.102408 2.536212 7.720802 7.150609 5.943987 10.773051 10.527843 11.011060 5.494152 4.819438 6.043612 1.794135 0.000000 5.118398 7.362860 4.869097 2.658108 4.656146 5.659620 4.736761 6.057557 4.102106 5.734360 7.627521 5.229100 2.177534 5.211708 9.007315 6.354716 1.103980 5.599967 6.619280 5.810995 4.692579 6.388247 4.582183 3.778016 6.784174 5.872068 6.902982 7.790605 5.790661 4.469985 2.534331 3.108794 5.975995 5.403970 4.204836 9.447825 9.065571 9.739619 6.898514 6.144656 7.151834 1.792777 1.787739 0.000000 0.6989558 0.1648336 0.1444681 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= 218 218 218 218 218 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 60469 LenC2= 10490 LenP2D= 32091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.48D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -827.617355492144 -827.729391125248 -0.112035633104 -827.982675435374 -0.253284310126 -827.989738072101 -0.007062636727 -827.994562543351 -0.004824471250 -827.994681257035 -0.000118713684 -827.994687308053 -0.000006051018 -827.994854479113 -0.000167171060 -827.994854548646 -0.000000069533 -827.994854683260 -0.000000134614 -827.994854717075 -0.000000033815 -827.994854720163 -0.000000003088 -827.994854720376 -0.000000000213 -827.994854720409 -0.000000000033 -827.994854720 14 8.246615151217e+02 -4.571290626688e+03 1.600442244325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 939524096 MDV= 621819643 LenX= 621819643 LenY= 621769026 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.91418698e-02 -4.24737669e-01 6.03045620e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 -0.012610571 -0.013508803 0.006280321 0.015206066 0.014038035 -0.016864172 -0.002700491 0.015125393 0.006561781 0.005974693 -0.020154512 -0.016721100 -0.001247275 0.006269537 0.017472120 -0.005234946 0.004517028 -0.019684568 0.006923391 0.003370972 -0.020482986 -0.006772147 0.006122820 0.008422097 0.002469759 0.015018265 0.005155431 -0.000321388 -0.001778726 0.002762845 0.000054622 0.001865270 -0.000638371 -0.000308703 0.001452246 0.003621323 0.001538541 -0.001279684 0.001099417 0.002755041 -0.005922834 0.000068132 0.004449625 0.003263404 0.002679102 -0.006670446 0.001574334 0.000299859 -0.000257135 -0.005504891 0.002681757 0.001426858 -0.002176424 0.001165509 -0.001820809 -0.004405511 -0.002286726 -0.000063478 -0.006254066 -0.000608975 -0.001010478 -0.003629005 0.002917440 -0.008136789 -0.000504490 0.002872021 0.004643358 0.005904122 0.001678048 0.000339614 -0.000922593 -0.001610387 0.003067699 -0.001925956 -0.002740479 0.003084008 -0.002905282 -0.004984787 0.000671637 0.000769932 0.003645735 0.001134730 0.002226507 0.007583470 -0.004379733 -0.000797855 -0.004906159 -0.003790209 -0.001337254 -0.002661167 0.000849116 -0.002125621 0.007700379 0.000398395 -0.000819108 0.003496490 0.004823089 -0.004237448 -0.002731800 0.002521652 0.003181013 0.002900098 -0.003697632 -0.001282269 -0.001781844 0.003040144 0.001496828 0.006644402 0.001164320 -0.005013239 -0.001100684 -0.002011276 0.003398265 -0.000947064 -0.006498850 -0.001330926 -0.002433047 0.001056089 -0.003802334 0.002979262 0.001276227 0.003405939 -0.002081260 -0.000456715 -0.002894330 0.006673746 -0.004691324 0.002262924 -0.000984816 0.003811724 -0.000749674 -0.001110397 0.020482986 0.006074467 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -828.011940576304 -828.011978195944 -0.000037619640 -828.012011975015 -0.000033779072 -828.012007256869 0.000004718147 -828.012013133921 -0.000005877052 -828.012013251780 -0.000000117859 -828.012013266565 -0.000000014786 -828.012013267627 -0.000000001061 -828.012013267638 -0.000000000011 -828.012013268 9 8.239446790904e+02 -4.555143932915e+03 1.592884904383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 939524096 MDV= 621819643 LenX= 621819643 LenY= 621769026 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.761770 -18.761711 -18.757698 -18.757614 -13.971655 -9.985006 -9.984956 -9.939126 -9.938559 -9.936133 -9.935230 -9.916357 -9.914612 -9.885428 -9.885105 -9.883071 -9.883032 -0.956110 -0.955457 -0.900235 -0.899789 -0.816513 -0.706559 -0.693297 -0.674752 -0.674507 -0.654689 -0.608513 -0.566632 -0.562418 -0.551918 -0.545883 -0.515681 -0.509392 -0.458377 -0.453282 -0.443941 -0.440309 -0.439180 -0.411018 -0.406596 -0.402190 -0.400728 -0.385614 -0.376379 -0.371627 -0.350702 -0.346656 -0.345796 -0.339840 -0.336397 -0.333553 -0.330142 -0.328093 -0.317839 -0.314841 -0.311887 -0.309222 -0.308843 -0.307755 -0.290493 -0.288867 -0.248428 -0.244407 -0.218113 -0.215785 -0.211174 -0.209287 -0.162408 0.054755 0.068910 0.073456 0.076897 0.084174 0.087411 0.092825 0.098642 0.101294 0.107820 0.109256 0.113198 0.127063 0.130542 0.135300 0.142404 0.146611 0.148952 0.152344 0.155390 0.164312 0.170518 0.175130 0.176675 0.177744 0.179099 0.179307 0.181370 0.183851 0.187893 0.189443 0.191441 0.192425 0.193852 0.199800 0.205829 0.208007 0.212342 0.214290 0.222984 0.229994 0.241574 0.254217 0.266688 0.273027 0.276578 0.281841 0.283652 0.286032 0.290805 0.291884 0.293906 0.305033 0.307336 0.315718 0.319262 0.321706 0.328671 0.342940 0.353350 0.358242 0.363537 0.372041 0.375880 0.392928 0.407612 0.419049 0.425741 0.434628 0.446459 0.465046 0.471288 0.476835 0.488057 0.502778 0.516503 0.527300 0.540892 0.586164 0.650115 0.676643 0.720252 0.764335 0.783185 0.788554 0.807122 0.818969 0.843547 0.853346 0.858592 0.859679 0.869863 0.887161 0.888339 0.914967 0.923483 0.935244 0.953144 0.967452 0.973773 0.991109 1.001583 1.008362 1.015395 1.030224 1.052206 1.067227 1.068717 1.073439 1.077071 1.079763 1.082131 1.085149 1.086446 1.105554 1.108552 1.115388 1.122979 1.129804 1.134033 1.143197 1.155089 1.170736 1.190848 1.207008 1.252707 1.268602 1.278793 1.284597 1.300401 1.314494 1.333638 1.356072 1.578580 1.697182 1.704181 1.788952 1.795512 22.452714 22.484665 22.514521 22.516965 22.546130 22.556442 22.595603 22.615715 22.629481 22.637239 22.638975 22.647093 31.532709 41.531466 41.531844 41.553554 41.558893 29.117337 29.117629 29.117417 29.117657 22.048631 15.960490 15.960660 15.959778 15.959838 15.959832 15.959900 15.957111 15.957200 15.956685 15.956675 15.956627 15.956685 2.354156 2.363884 2.640800 2.642886 1.802391 1.526709 1.525558 1.535794 1.533647 1.574098 1.747190 1.546755 1.436995 1.502985 1.507050 1.489991 1.606555 1.436536 1.412446 1.274819 1.319936 1.328354 1.067093 1.064960 1.003218 1.028807 1.297448 1.335221 1.406223 1.346636 1.240879 1.426734 1.302898 1.200714 1.230233 1.277096 1.221467 1.385569 1.357943 1.319405 1.183748 1.378660 1.240095 1.797540 1.825906 2.146041 2.127345 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13240 0.85937 0.94237 0.92120 1.20537 0.99013 1.21424 0.40893 0.19730 0.42359 1.13241 0.85935 0.94535 0.90884 1.10912 1.26196 1.03863 0.32697 0.43007 0.24903 1.13240 0.85935 0.94343 0.92006 0.94612 1.23860 1.22686 0.15301 0.43663 0.42052 1.13242 0.85934 0.94624 0.91012 1.33064 1.04291 1.03099 0.49223 0.27782 0.24248 1.15930 0.83105 0.82864 0.75758 0.88591 0.96278 1.21067 0.07015 0.13190 0.45715 1.17430 0.81420 0.73260 0.63033 0.82109 0.91149 0.91401 0.02910 0.17622 0.19525 1.17430 0.81421 0.73205 0.63006 0.81059 0.91479 0.92059 0.03209 0.19107 0.19981 1.17460 0.81394 0.76530 0.51094 0.79979 0.71820 0.95145 0.07277 0.03176 0.17880 1.17459 0.81393 0.76360 0.51920 0.79310 0.73464 0.94272 0.04436 0.08004 0.17345 1.17443 0.81422 0.74723 0.59435 0.86237 0.83606 0.87828 0.13231 0.02807 0.13125 1.17442 0.81424 0.74546 0.60135 0.90422 0.95988 0.71660 0.08280 0.17306 0.06289 1.17443 0.81422 0.74681 0.59630 0.75452 0.93069 0.89134 0.01132 0.14910 0.13718 1.17441 0.81426 0.74492 0.60145 0.96147 0.90669 0.71353 0.18439 0.07652 0.05621 1.17423 0.81435 0.72687 0.67914 0.92806 0.87196 0.91574 0.22689 0.13929 0.20708 1.17423 0.81434 0.72643 0.68336 0.86471 0.92769 0.92145 0.12713 0.23269 0.21190 1.17423 0.81435 0.72683 0.67912 0.88354 0.91780 0.91455 0.15605 0.21027 0.20525 1.17423 0.81434 0.72663 0.68193 0.92967 0.86284 0.92132 0.23651 0.12159 0.21241 0.51281 0.28398 0.51296 0.27016 0.51328 0.25106 0.51207 0.28428 0.51557 0.25521 0.51559 0.26538 0.49467 0.21345 0.51420 0.27277 0.51533 0.28779 0.51324 0.27003 0.51733 0.28373 0.51554 0.29030 0.51429 0.27209 0.51700 0.28145 0.51336 0.26613 0.50820 0.28604 0.50913 0.26681 0.50900 0.26450 0.50821 0.28884 0.50935 0.26892 0.50874 0.26309 0.50825 0.28695 0.50905 0.26632 0.50896 0.26328 0.50815 0.28854 0.50929 0.26844 0.50894 0.26446 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O 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 H H H H H H H H H H -0.294896 -0.261726 -0.276991 -0.265191 -0.295134 -0.398589 -0.419551 -0.017544 -0.039632 -0.198571 -0.234916 -0.205886 -0.233856 -0.683615 -0.683937 -0.681978 -0.681468 0.203208 0.216875 0.235666 0.203649 0.229220 0.219032 0.291879 0.213031 0.196876 0.216726 0.198939 0.194163 0.213614 0.201546 0.220510 0.205767 0.224057 0.226506 0.202953 0.221729 0.228173 0.204806 0.224626 0.227759 0.203311 0.222264 0.226598 0.00000 -9.01148373e-02 -3.29368197e-01 5.02700338e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2290 -0.8372 1.2777 1.5446 -95.7518 -105.2533 -103.3765 -2.3440 4.3015 1.0367 5.7087 -3.7928 -1.9160 -2.3440 4.3015 1.0367 -49.4228 -0.5098 -20.6567 10.0728 -23.6314 -6.4233 -0.9292 -1.4282 -2.3909 25.6075 -7407.9557 -1721.0350 -529.2758 -199.9478 76.7945 -164.9688 17.5931 -79.8017 11.4914 -1591.3721 -1349.8140 -378.1032 38.7509 -27.1120 -46.6825 0 -828.0120133 9.438E-9 2.695E-5 4.2442947,-2.8198253,-1.4244694,-1.7427151,3.1980403,0.7707782 C01 [X(C12H27N1O4)] -0.0901148 -0.3293682 0.5027003 @ 0.000027770 -0.000013713 0.000037613 0.000040570 -0.000011585 -0.000019919 -0.000060190 -0.000005849 0.000036581 -0.000016290 0.000016427 0.000013904 0.000028099 -0.000078812 -0.000103792 0.000071708 0.000027467 0.000082642 -0.000113213 0.000074223 0.000082837 -0.000080788 -0.000004508 -0.000054312 0.000062317 -0.000034111 -0.000028800 -0.000004883 0.000007426 -0.000022809 -0.000006994 0.000019668 0.000039659 0.000027379 0.000008880 0.000016189 -0.000001587 0.000004067 -0.000032909 -0.000010815 -0.000010716 0.000025459 0.000015956 -0.000015819 -0.000025700 -0.000004421 0.000026857 0.000013612 -0.000011501 -0.000017510 -0.000019601 -0.000015892 0.000013672 -0.000010906 -0.000023184 -0.000018867 -0.000012545 0.000006384 -0.000011075 -0.000010590 0.000020591 -0.000009121 -0.000020795 0.000006013 0.000015517 -0.000000713 0.000008167 0.000013094 0.000002120 0.000018404 -0.000002493 0.000003070 0.000000444 0.000005508 0.000005075 -0.000005210 -0.000000264 0.000000087 -0.000000574 -0.000007370 -0.000012119 0.000008923 -0.000002319 0.000001465 0.000004431 -0.000005510 -0.000010219 -0.000005351 -0.000008749 -0.000007378 0.000003721 0.000003494 0.000014818 -0.000001411 0.000006378 0.000002694 0.000001415 0.000010177 -0.000006497 0.000003932 -0.000002413 -0.000005887 0.000004090 -0.000000391 -0.000004563 -0.000004706 0.000008357 0.000008829 -0.000002075 0.000007249 0.000012711 -0.000005368 0.000000229 0.000000424 0.000004809 -0.000010915 -0.000001471 0.000003608 -0.000003323 -0.000003258 -0.000006619 -0.000006132 -0.000004244 0.000005546 0.000005981 0.000006019 0.000006017 0.000002446 0.000011268 0.000000776 0.000004448 0.000001953 222.1326999999999 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15,16,17)/rA:44OOOONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s1;s2;s3;s4;s10;s11;s12;s13;s6;s6;s7;s7;s8;s9;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000231973 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C12H27NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15,16,17)/rA:44OOOONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s1;s2;s3;s4;s10;s11;s12;s13;s6;s6;s7;s7;s8;s9;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30097.inp" -scrdir="/scratch/" chk=000231973-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 000231973 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 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000100 0.000035 0.065781 0.016805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.746232e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1310.3023481280 224 516 224 69 69 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15,16,17)/rA:44OOOONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s1;s2;s3;s4;s10;s11;s12;s13;s6;s6;s7;s7;s8;s9;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.424308 0.000000 6.340422 7.369732 0.000000 4.807064 6.503602 2.426684 0.000000 2.840609 3.770545 3.696310 2.914641 0.000000 2.388436 2.518799 4.871945 4.269837 1.470395 0.000000 4.194792 4.983825 2.394528 2.509593 1.470774 2.479110 0.000000 1.462821 1.458339 6.135090 5.101434 2.449878 1.534716 3.804878 0.000000 5.029491 6.219611 1.451926 1.470615 2.453175 3.805596 1.534321 4.892764 0.000000 1.479902 3.022015 7.534574 5.780466 4.080067 3.742116 5.498346 2.462688 6.147224 0.000000 2.998660 1.482590 7.793909 6.997466 4.431119 3.039096 5.431112 2.488757 6.778787 3.749418 0.000000 7.455630 8.633839 1.480586 3.011534 4.886996 6.185895 3.748015 7.330389 2.451237 8.517277 9.157612 0.000000 5.026194 6.801850 2.971289 1.483632 3.547388 4.602139 3.043494 5.514107 2.493029 6.100283 6.989568 3.694199 0.000000 2.424104 4.359075 8.006956 5.960937 4.924982 4.789577 6.206898 3.767315 6.654679 1.527572 4.752247 8.897818 6.053874 0.000000 4.206527 2.419312 9.302379 8.496937 5.900125 4.506004 6.929926 3.752827 8.281760 4.550614 1.528630 10.664648 8.488975 5.502651 0.000000 8.731824 9.775376 2.422947 4.348421 6.107575 7.276518 4.798501 8.549809 3.754419 9.879796 10.175869 1.527362 4.687700 10.253222 11.679412 0.000000 5.665581 7.743312 4.236014 2.417935 4.747913 5.789112 4.488639 6.444410 3.769116 6.482518 7.922891 4.571080 1.528665 6.088796 9.361299 5.529551 0.000000 2.617503 2.822116 5.086753 4.505411 2.169785 1.118523 2.800621 2.175138 4.182131 4.070639 2.760515 6.482959 4.469343 4.893084 4.279779 7.449968 5.644852 0.000000 3.349042 2.708255 5.055349 4.932971 2.114228 1.106817 2.746044 2.153710 4.163666 4.582623 3.271795 6.383614 5.361195 5.767318 4.597485 7.369074 6.661295 1.796102 0.000000 4.864642 5.174932 2.608576 3.435272 2.117197 2.791056 1.105990 4.162798 2.150239 6.150331 5.677233 3.919109 4.054058 7.031218 7.106624 4.804042 5.521585 3.229222 2.599505 0.000000 4.447414 5.242996 2.597817 2.831116 2.179379 2.771219 1.118580 4.199152 2.172400 5.854868 5.383243 4.050912 2.785541 6.421849 6.893749 4.867147 4.290489 2.627974 3.102314 1.784871 0.000000 2.120411 2.027291 6.269924 5.253076 2.671372 2.186260 4.065551 1.107753 4.967133 2.631650 3.374572 7.334934 5.933187 4.064189 4.429632 8.628330 6.832123 3.103608 2.527648 4.303384 4.705420 0.000000 5.223008 6.347087 2.127415 2.021145 2.700078 4.113036 2.190052 4.991843 1.108519 6.168256 7.122748 2.639155 3.368196 6.774749 8.573719 4.072859 4.425588 4.731743 4.381111 2.513321 3.104536 4.817066 0.000000 2.445650 4.034869 3.955706 2.494709 1.029856 2.079211 2.089082 2.616450 2.598068 3.580769 4.655256 5.012420 3.062941 4.178943 6.111703 6.319557 4.031724 2.549851 2.980424 2.983051 2.605360 2.876829 2.866664 0.000000 2.120452 2.679011 8.377414 6.770635 4.783212 4.142807 6.209795 2.698715 7.018512 1.107979 3.338063 9.431309 7.053013 2.193465 3.801762 10.761488 7.501049 4.415918 4.828390 6.751627 6.527836 2.892499 7.043996 4.448780 0.000000 2.119801 3.451542 7.451127 5.702397 4.084073 3.994039 5.528723 2.723377 6.015143 1.111142 4.485249 8.311385 6.276736 2.190772 5.280280 9.739360 6.654016 4.576143 4.733346 6.113423 6.078693 2.425273 5.838378 3.614033 1.798434 0.000000 2.571629 2.124454 7.652959 6.615702 4.368840 3.150303 5.370195 2.631418 6.615021 3.355600 1.107936 8.993668 6.444680 4.057064 2.192829 10.029854 7.236346 2.654154 3.701735 5.818180 5.211306 3.649471 7.049479 4.371258 3.092080 4.273359 0.000000 3.611655 2.128346 7.385033 6.916306 4.333769 2.882965 5.076440 2.895659 6.531356 4.618322 1.109387 8.806951 6.852368 5.611130 2.183329 9.700210 7.933870 2.432629 2.873246 5.192252 4.913028 3.797818 6.961136 4.739758 4.350539 5.289806 1.802323 0.000000 7.607457 8.675544 2.120503 3.443383 4.994405 6.326232 4.008124 7.369619 2.715366 8.575372 9.358555 1.111412 4.441633 9.067781 10.830472 2.190701 5.294560 6.798344 6.432647 4.013370 4.564545 7.209574 2.436751 5.187702 9.473009 8.234718 9.287120 9.049449 0.000000 7.407155 8.863664 2.122982 2.662234 5.099074 6.468966 4.138108 7.493915 2.689230 8.374938 9.378779 1.108007 3.270507 8.577244 10.895408 2.193716 3.817501 6.727463 6.837367 4.559067 4.395531 7.516959 2.894282 4.997150 9.357760 8.173341 9.098073 9.127529 1.797929 0.000000 4.241525 5.961012 3.522627 2.132794 3.104334 3.877009 2.833649 4.771910 2.868032 5.415025 6.008771 4.527407 1.109967 5.399075 7.493197 5.490970 2.183529 3.565672 4.715697 3.893928 2.377576 5.353605 3.784562 2.614118 6.290290 5.751432 5.414645 5.875686 5.224279 4.266420 0.000000 5.896848 7.452957 2.549290 2.124742 4.114937 5.116036 3.231703 6.226173 2.654325 7.069057 7.554222 3.254532 1.107467 7.090333 9.066508 3.943493 2.194516 4.905244 5.722831 4.069278 2.771445 6.672816 3.649757 3.859862 7.975446 7.262390 7.066338 7.266896 4.189130 2.955213 1.800029 0.000000 3.396934 5.070011 8.967112 6.858350 5.893473 5.769305 7.211149 4.615328 7.587112 2.174589 5.530129 9.782891 7.019240 1.105428 6.068742 11.177118 6.930355 5.939697 6.695297 8.010045 7.486122 4.751222 7.612660 5.152582 2.544932 2.538578 4.901092 6.473735 9.893415 9.420166 6.430185 8.081371 0.000000 2.680478 4.448744 8.297220 6.323222 5.268644 4.952988 6.457541 4.050824 7.028555 2.176928 4.484676 9.279369 6.168053 1.103926 5.167809 10.551158 6.199975 4.809176 5.946931 7.305165 6.487656 4.595109 7.304449 4.559620 2.539312 3.107739 3.615917 5.328574 9.560488 8.966968 5.383662 7.145651 1.792572 0.000000 2.674502 4.945467 7.358292 5.163046 4.639042 4.822527 5.801102 4.061545 6.025006 2.177771 5.384052 8.137843 5.260763 1.103948 6.326259 9.504786 5.143438 4.948271 5.863211 6.714905 6.029544 4.313097 6.149887 3.746781 3.109060 2.537860 4.656784 6.109741 8.335348 7.723319 4.738796 6.336946 1.792373 1.789205 0.000000 4.940013 3.395215 9.810671 9.062554 6.585347 5.176625 7.491669 4.620515 8.878364 5.358805 2.177262 11.214342 8.890649 6.120178 1.105748 12.146632 9.744760 4.737147 5.279391 7.687299 7.301661 5.407358 9.277451 6.781343 4.646657 6.190979 2.557750 2.521312 11.466760 11.441717 7.842481 9.404270 6.703942 5.608716 6.932472 0.000000 4.159096 2.685299 9.816853 8.772273 6.271503 4.988945 7.442859 3.946993 8.690906 4.137403 2.178411 11.121010 8.805136 5.002194 1.103969 12.226197 9.539805 4.861950 5.221801 7.709955 7.481247 4.506993 8.914985 6.341357 3.218384 4.871867 2.529224 3.102386 11.254991 11.268887 7.828822 9.487395 5.400353 4.693753 5.942732 1.794262 0.000000 4.841840 2.651805 9.592774 8.978745 6.221559 4.803384 7.215787 4.093412 8.605130 5.176065 2.176722 10.950267 9.094467 6.298114 1.103951 11.942254 10.064514 4.737059 4.650623 7.231276 7.267931 4.582825 8.816038 6.574285 4.401448 5.738090 3.107024 2.538038 11.034222 11.271369 8.144817 9.628713 6.825747 6.091286 7.108873 1.792837 1.787609 0.000000 9.606862 10.729500 3.396501 5.058149 7.017026 8.251563 5.777975 9.464493 4.603564 10.682855 11.189188 2.174836 5.461105 11.008848 12.695066 1.105435 6.094668 8.473858 8.358100 5.791013 5.915047 9.475177 4.759826 7.169911 11.600894 10.476389 11.031463 10.748950 2.537100 2.547158 6.360126 4.767679 11.887085 11.357671 10.205751 13.189802 13.207890 12.955618 0.000000 8.798688 9.913345 2.681378 4.438049 6.305891 7.395771 4.957256 8.716833 4.038845 10.001802 10.162740 2.176685 4.414703 10.271163 11.673222 1.103889 5.199291 7.405008 7.561954 5.089345 4.780142 8.928399 4.602045 6.454915 10.882000 9.976628 9.934558 9.656337 3.107712 2.538475 5.189964 3.495979 11.231449 10.462399 9.514805 12.051781 12.242339 12.007612 1.792758 0.000000 8.954312 9.731814 2.668342 4.935909 6.209039 7.257294 4.835907 8.597132 4.045949 10.157672 10.128519 2.176826 5.327065 10.671256 11.597125 1.103750 6.351693 7.453640 7.184880 4.594805 4.919973 8.660083 4.322717 6.591052 10.968284 10.016162 10.091764 9.566593 2.539234 3.108579 5.986897 4.572320 11.618981 10.961002 10.005658 12.059101 12.214413 11.770574 1.793086 1.788139 0.000000 6.140903 8.196822 4.948254 3.394411 5.460640 6.326945 5.167387 6.998604 4.631784 6.978166 8.187018 5.346439 2.176889 6.447675 9.586182 6.105675 1.105662 5.997597 7.219376 6.198614 4.754625 7.516618 5.402030 4.763941 7.940940 7.294388 7.411260 8.171221 6.178411 4.624868 2.525580 2.553597 7.296015 6.379595 5.553445 9.852733 9.780538 10.359570 6.684025 5.594632 6.921320 0.000000 6.557646 8.619901 4.243620 2.675163 5.396975 6.578848 5.001269 7.265846 3.980899 7.318462 8.894328 4.208185 2.177915 6.944120 10.350175 5.104315 1.103941 6.536651 7.381867 5.948922 4.912190 7.540818 4.502888 4.737805 8.371384 7.365990 8.256456 8.885682 4.913822 3.277061 3.102408 2.536213 7.720801 7.150609 5.943986 10.773051 10.527843 11.011060 5.494152 4.819438 6.043612 1.794135 0.000000 5.118398 7.362859 4.869096 2.658108 4.656146 5.659620 4.736761 6.057558 4.102105 5.734361 7.627521 5.229100 2.177534 5.211708 9.007315 6.354715 1.103980 5.599967 6.619279 5.810995 4.692578 6.388247 4.582183 3.778015 6.784174 5.872068 6.902982 7.790605 5.790661 4.469985 2.534331 3.108794 5.975994 5.403971 4.204836 9.447826 9.065571 9.739619 6.898513 6.144656 7.151833 1.792777 1.787738 0.000000 C12H27NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15,16,17)/rA:44OOOONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s1;s2;s3;s4;s10;s11;s12;s13;s6;s6;s7;s7;s8;s9;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6989558 0.1648336 0.1444681 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 60469 LenC2= 10490 LenP2D= 32091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.48D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -827.648858583072 -827.754115220604 -0.105256637532 -827.998049284836 -0.243934064232 -828.006697163114 -0.008647878278 -828.011731777348 -0.005034614234 -828.011953358626 -0.000221581278 -828.011961945349 -0.000008586723 -828.011964937896 -0.000002992547 -828.012006514086 -0.000041576190 -828.012006604646 -0.000000090560 -828.012006650227 -0.000000045582 -828.012006670967 -0.000000020739 -828.012006673192 -0.000000002226 -828.012006673238 -0.000000000046 -828.012006673248 -0.000000000010 -828.012006673 15 8.239447022306e+02 -4.555144036986e+03 1.592884979954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400034. IVT= 172234 IEndB= 172234 NGot= 939524096 MDV= 621819263 LenX= 621819263 LenY= 621768646 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= 25200 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323240578. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.29D+02 1.94D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.87D+01 5.14D-01. 132 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.91D-02 1.61D-02. 132 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 6.21D-06 1.64D-04. 53 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.80D-10 1.81D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.88D-14 9.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 584 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.831 -1.645 154.474 -5.141 -0.079 130.691 234.899 -0.773 230.999 -3.880 -2.141 220.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2888.900S 2017-12-20T20:06:39.000+01:00 -18.76178 -18.76171 -18.75769 -18.75762 -13.97165 -9.98501 -9.98495 -9.93913 -9.93856 -9.93613 -9.93523 -9.91636 -9.91462 -9.88543 -9.88510 -9.88307 -9.88303 -0.95611 -0.95546 -0.90023 -0.89979 -0.81651 -0.70656 -0.69330 -0.67475 -0.67451 -0.65469 -0.60851 -0.56663 -0.56242 -0.55192 -0.54588 -0.51568 -0.50939 -0.45838 -0.45328 -0.44394 -0.44031 -0.43918 -0.41102 -0.40659 -0.40219 -0.40073 -0.38562 -0.37638 -0.37163 -0.35070 -0.34666 -0.34579 -0.33984 -0.33640 -0.33355 -0.33014 -0.32809 -0.31784 -0.31484 -0.31189 -0.30922 -0.30884 -0.30775 -0.29049 -0.28887 -0.24843 -0.24441 -0.21811 -0.21578 -0.21117 -0.20928 -0.16241 0.05476 0.06892 0.07346 0.07690 0.08417 0.08741 0.09283 0.09865 0.10130 0.10782 0.10926 0.11320 0.12707 0.13055 0.13530 0.14240 0.14661 0.14895 0.15235 0.15539 0.16431 0.17052 0.17513 0.17668 0.17774 0.17910 0.17931 0.18137 0.18385 0.18790 0.18944 0.19144 0.19242 0.19385 0.19980 0.20583 0.20801 0.21235 0.21429 0.22299 0.23000 0.24158 0.25422 0.26669 0.27303 0.27659 0.28184 0.28365 0.28603 0.29080 0.29189 0.29391 0.30504 0.30733 0.31572 0.31926 0.32171 0.32868 0.34294 0.35336 0.35825 0.36354 0.37204 0.37589 0.39293 0.40762 0.41906 0.42574 0.43463 0.44645 0.46504 0.47129 0.47683 0.48806 0.50278 0.51650 0.52730 0.54089 0.58615 0.65012 0.67664 0.72025 0.76433 0.78318 0.78855 0.80713 0.81896 0.84354 0.85335 0.85859 0.85967 0.86987 0.88716 0.88835 0.91497 0.92349 0.93525 0.95314 0.96746 0.97377 0.99111 1.00159 1.00836 1.01539 1.03023 1.05220 1.06723 1.06872 1.07344 1.07707 1.07976 1.08213 1.08515 1.08645 1.10555 1.10855 1.11539 1.12298 1.12981 1.13403 1.14320 1.15508 1.17073 1.19085 1.20701 1.25271 1.26860 1.27880 1.28460 1.30039 1.31449 1.33362 1.35607 1.57858 1.69719 1.70419 1.78896 1.79551 22.45271 22.48467 22.51452 22.51697 22.54613 22.55644 22.59560 22.61571 22.62948 22.63724 22.63898 22.64709 31.53271 41.53147 41.53184 41.55356 41.55889 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O 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 H H H H H H H H H H -0.294899 -0.261797 -0.276954 -0.265192 -0.295085 -0.398562 -0.419613 -0.017565 -0.039732 -0.198565 -0.234713 -0.205921 -0.233734 -0.683607 -0.684004 -0.681976 -0.681482 0.203190 0.216857 0.235668 0.203663 0.229234 0.219044 0.291885 0.213033 0.196881 0.216678 0.198906 0.194163 0.213626 0.201514 0.220498 0.205763 0.224052 0.226500 0.202954 0.221736 0.228178 0.204810 0.224630 0.227760 0.203316 0.222265 0.226595 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 O O O O N C C C C C C C C C C C C -0.294899 -0.261797 -0.276954 -0.265192 -0.003200 0.021484 0.019718 0.211669 0.179313 0.211350 0.180871 0.201869 0.188278 -0.027291 -0.031135 -0.024776 -0.029306 0.00000 9.56218183e-02 3.38766013e-01 4.95342243e-01 1.84831269e+02 -1.64519526e+00 1.54473824e+02 -5.14074637e+00 -7.87868209e-02 1.30690731e+02 -6.3893 -1.4654 -0.0007 0.0005 0.0006 4.1604 18.9266 21.6527 32.5800 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3062 20.5694 32.5618 38.0105 43.4683 53.4245 62.2250 75.7097 84.2884 96.5974 98.3861 146.9481 160.5074 174.7531 188.2227 202.4706 215.7816 230.8010 236.0544 240.8515 251.6233 256.3534 261.2296 312.8711 340.4666 350.7585 368.3982 424.2083 479.3151 512.7935 578.4138 628.5518 650.6085 744.9628 757.7955 779.4911 801.8623 810.8580 811.9149 815.9232 820.1208 846.6080 884.8408 915.9552 962.6625 973.9396 1013.1598 1021.1029 1037.8856 1044.9103 1049.7958 1061.1850 1083.7013 1096.8879 1104.4204 1110.0188 1114.7165 1128.4169 1135.6338 1137.3026 1138.3560 1140.8484 1149.6233 1173.4190 1197.8773 1241.3206 1247.5776 1247.7202 1254.0908 1255.7184 1272.9080 1297.7612 1319.0657 1334.3851 1348.9240 1360.0978 1362.6582 1368.4832 1375.0416 1390.9761 1393.4286 1393.8355 1395.7036 1399.1194 1446.3234 1459.8113 1460.2179 1460.4559 1460.9328 1471.1559 1476.8726 1477.8668 1480.6879 1481.4697 1489.8194 1491.8826 1492.9200 1494.5769 1496.9115 2867.9524 2875.2512 2949.5067 2951.7057 2958.4223 2960.9692 2990.1514 2990.4525 2991.4328 2992.4615 3003.8063 3010.4450 3016.4250 3017.0132 3023.3102 3024.6309 3025.8574 3026.8223 3087.2486 3088.0109 3088.9925 3089.6029 3097.1056 3097.3685 3098.0083 3099.1368 3445.1027 3.5178 3.5845 2.8822 2.8167 2.8093 2.5220 2.1434 2.2955 1.9985 2.3647 2.6964 2.8884 3.6369 3.1125 2.1465 2.8731 2.4240 2.5715 1.2275 1.2642 1.4090 1.4996 3.3174 3.3930 3.4826 3.6935 3.4182 3.2119 4.2732 3.1367 3.2101 3.4576 4.6215 1.3366 2.7567 2.7084 2.7409 1.1013 1.1012 1.1078 1.0970 2.6358 2.7815 2.9775 4.2598 4.4393 2.0798 2.1118 2.9393 3.0877 2.9814 3.7100 3.1241 2.4999 2.2076 2.1063 2.1129 2.1419 1.5432 1.4429 1.4920 1.4948 2.1352 3.7704 1.3084 1.3071 1.1530 1.1545 1.1544 1.1636 1.2117 1.2417 1.1534 1.2509 1.2519 1.2833 1.2788 1.2905 1.3267 1.3652 1.2573 1.2642 1.3084 1.4403 1.2332 1.0411 1.0415 1.0409 1.0411 1.0913 1.0511 1.0507 1.0451 1.0451 1.0761 1.0826 1.0821 1.0831 1.0831 1.0704 1.0704 1.0601 1.0594 1.0590 1.0572 1.0361 1.0359 1.0359 1.0360 1.0848 1.0847 1.1020 1.1026 1.1043 1.1021 1.0917 1.0891 1.0988 1.0989 1.0989 1.0989 1.1012 1.1012 1.1013 1.1011 1.0740 0.0007 0.0009 0.0018 0.0024 0.0031 0.0042 0.0049 0.0078 0.0084 0.0130 0.0154 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