Gaussian 09 GINC-KIMIK2021 CBGUSER 000240255 EM64L-G09RevD.01 1-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 224.17329999999987 0 1 AuxInfo=1/0/N:11,10,9,6,7,18,16,17,5,14,15,8,4,13,12,3,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,15.3,17.2/rA:42ON2NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1s2s3;s2;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14478.inp" -scrdir="/scratch/" chk=000240255.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 000240255 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 8 12 12 13 12 36 37 5 6 8 19 7 20 21 10 22 23 9 24 25 26 27 11 28 29 30 31 32 33 34 35 14 15 16 38 17 39 18 40 18 41 42 1.4579 1.3783 1.2991 1.4197 1.4221 1.0147 1.0207 1.54 1.5408 1.5388 1.1207 1.5336 1.1088 1.1088 1.5252 1.1084 1.1176 1.5352 1.1066 1.1081 1.0989 1.1084 1.527 1.1076 1.1082 1.0957 1.0968 1.0958 1.0958 1.0959 1.0957 1.4135 1.4063 1.3929 1.0892 1.3962 1.099 1.4011 1.0891 1.3972 1.0889 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 12 12 36 5 5 5 6 6 8 4 4 4 7 7 20 4 4 4 10 10 22 5 5 5 9 9 24 1 1 1 4 4 26 7 7 7 11 11 28 6 6 6 30 30 31 9 9 9 33 33 34 1 1 2 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 3 3 4 4 4 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 13 36 37 37 6 8 19 8 19 19 7 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 4 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 2 3 3 14 15 15 16 38 38 17 39 39 18 40 40 18 41 41 17 42 42 122.1977 128.0641 114.7156 113.9197 110.9893 111.3024 111.0103 108.4095 110.703 108.6852 106.5599 112.1422 109.8806 109.7795 109.5935 110.0766 105.1334 112.9047 109.5835 108.9135 109.6091 109.9557 105.6136 111.3191 110.1045 109.9823 109.8165 109.725 105.7431 111.0484 111.1241 100.1244 112.2343 111.7755 109.9313 111.7156 109.9072 109.8196 109.7716 109.7372 105.7142 111.8266 110.9031 111.9038 107.2311 107.6794 107.0438 111.125 111.6031 111.6678 107.3613 107.4315 107.4232 122.64 116.5452 120.783 114.7623 125.3111 119.9198 119.5456 119.5475 120.9069 119.7127 120.0481 120.2389 120.5365 119.6993 119.7642 120.4751 119.5912 119.9336 119.8102 119.9891 120.2006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 13 13 12 12 36 36 37 37 6 6 6 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 6 6 6 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 28 28 28 29 29 29 2 2 15 15 2 2 14 14 13 13 38 38 13 13 39 39 14 14 40 40 15 15 41 41 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 12 12 12 12 13 13 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 26 27 2 3 1 3 14 15 1 2 1 2 7 20 21 7 20 21 7 20 21 10 22 23 10 22 23 10 22 23 1 26 27 1 26 27 1 26 27 9 24 25 9 24 25 9 24 25 30 31 32 30 31 32 30 31 32 11 28 29 11 28 29 11 28 29 33 34 35 33 34 35 33 34 35 16 38 16 38 17 39 17 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 42 88.0187 -37.6668 -153.7848 -153.7398 28.2991 10.6792 -171.4439 -173.3699 7.5844 46.8167 -131.1849 176.2752 -1.7264 73.9958 -163.8544 -48.6999 -162.2083 -40.0586 75.0959 -45.4891 76.6607 -168.1849 -160.7496 -38.2694 76.8101 75.2802 -162.2396 -47.1601 -41.4288 81.0514 -163.8692 -63.7265 61.3373 -174.6155 60.4109 -174.5252 -50.478 178.4246 -56.5115 67.5357 -178.1975 59.7716 -56.3665 59.4894 -62.5415 -178.6796 -55.6701 -177.701 66.1609 59.568 179.208 -61.3379 -62.8979 56.7421 176.1962 -178.5768 -58.9368 60.5173 -179.7094 -57.604 58.2899 -57.5119 64.5935 -179.5126 58.3103 -179.5843 -63.6903 -179.8809 -60.0751 60.1807 57.9358 177.7416 -62.0026 -57.8328 61.973 -177.7713 -179.1531 0.7742 -0.0515 179.8758 178.9422 -0.8371 -0.0581 -179.8374 0.0691 -179.9379 -179.8571 0.1358 0.1515 -179.9954 179.9303 -0.2165 0.023 -179.9469 -179.97 0.0602 -0.1344 179.8354 -179.9871 -0.0173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 252 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 42 42 42 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= 61176 LenC2= 11048 LenP2D= 34933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.70D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00145 0.00254 0.00297 0.00334 0.00364 0.00400 0.00460 0.00545 0.00709 0.01562 0.01662 0.01977 0.02059 0.02078 0.02111 0.02119 0.02141 0.02149 0.02157 0.02461 0.03121 0.03386 0.03459 0.03482 0.03489 0.03599 0.04603 0.04760 0.04783 0.04798 0.04814 0.05062 0.05257 0.05479 0.05498 0.05558 0.05599 0.05779 0.06069 0.08309 0.08399 0.08662 0.08704 0.11373 0.12075 0.12249 0.12357 0.12545 0.13318 0.14576 0.15499 0.15838 0.15959 0.15996 0.16001 0.16003 0.16004 0.16008 0.16016 0.16043 0.16098 0.16283 0.17861 0.18285 0.20461 0.21968 0.22002 0.22481 0.22901 0.23028 0.23787 0.24506 0.24761 0.25068 0.25719 0.28822 0.28966 0.29200 0.29700 0.29812 0.29997 0.30727 0.31421 0.32104 0.32700 0.32753 0.32800 0.32845 0.32850 0.32958 0.33047 0.33085 0.33292 0.33745 0.33965 0.34071 0.34142 0.34160 0.34171 0.34210 0.34679 0.34918 0.34941 0.35107 0.35587 0.39841 0.40373 0.41045 0.41957 0.43728 0.44377 0.44882 0.45321 0.45823 0.46367 0.48669 0.55830 0.63256 0.81207 RFO step: Lambda=-1.73800568D-08. 1 2 0.00104619 0.00000054 0.00000063 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.81190 2.67212 2.45535 2.66831 2.63130 1.91874 1.92160 2.93790 2.93538 2.90750 2.10605 2.92082 2.09941 2.09291 2.91888 2.09044 2.09226 2.92272 2.09970 2.09452 2.09431 2.09710 2.91716 2.09636 2.09555 2.09240 2.08845 2.08867 2.08912 2.09097 2.09123 2.69448 2.70147 2.66256 2.06892 2.66779 2.06461 2.67571 2.07177 2.67282 2.07286 2.07063 2.10148 2.24907 2.14227 2.02547 2.08865 1.96509 1.93135 1.88310 1.96094 1.88061 1.83563 1.99920 1.89463 1.90422 1.89023 1.91720 1.85255 2.00312 1.88916 1.89692 1.89685 1.91076 1.86186 1.96459 1.91188 1.92551 1.90526 1.89629 1.85707 1.88273 1.90417 1.90560 1.92820 1.93022 1.91240 1.97190 1.90525 1.90378 1.91251 1.91338 1.85321 1.94306 1.93080 1.95317 1.87783 1.88700 1.86864 1.94539 1.93761 1.93800 1.88045 1.88130 1.87829 2.16833 2.02570 2.08903 2.01788 2.20186 2.06300 2.11378 2.05375 2.11566 2.09909 2.08356 2.10053 2.10011 2.08752 2.09555 2.11170 2.08121 2.09028 2.07862 2.10210 2.10245 2.94779 0.85262 -1.23697 -2.88857 0.23602 0.02732 -3.09669 2.92895 -0.24541 0.25903 -2.89875 -3.13049 -0.00507 1.12935 -3.03918 -1.02762 -2.94313 -0.82848 1.18308 -0.94364 1.17101 -3.10062 -3.08577 -0.96402 1.05175 1.00265 3.12440 -1.14302 -1.01132 1.11043 3.12619 -1.15722 0.92274 3.04311 1.05578 3.13574 -1.02708 3.09681 -1.10642 1.01395 3.02723 0.90409 -1.13460 0.91016 -1.21298 3.03151 -1.10594 3.05410 1.01541 0.94718 3.03426 -1.16678 -1.17037 0.91671 2.99885 3.08541 -1.11069 0.97144 3.12809 -1.02248 0.99542 -1.02819 1.10442 3.12232 0.99020 3.12282 -1.14247 3.13712 -1.04957 1.03928 1.00858 3.10508 -1.08926 -1.01879 1.07772 -3.11663 3.12468 -0.01643 0.01311 -3.12801 -3.11506 0.02151 -0.00699 3.12957 -0.00949 3.13682 3.13160 -0.00527 -0.00273 3.13775 -3.13925 0.00124 -0.00048 -3.13673 3.13637 0.00012 0.00655 -3.14038 -3.13392 0.00232 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00018 0.00016 0.00017 0.00017 0.00015 0.00016 0.00019 0.00017 0.00017 0.00009 0.00007 0.00000 -0.00002 -0.00009 -0.00005 0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00005 0.00006 0.00001 0.00001 -0.00004 -0.00006 0.00000 -0.00002 0.00003 0.00000 0.00003 0.00001 -0.00004 -0.00001 0.00003 0.00001 0.00006 0.00004 0.00003 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00011 -0.00013 -0.00004 0.00003 0.00006 0.00001 -0.00007 0.00002 0.00004 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00011 -0.00007 0.00004 0.00004 -0.00004 -0.00002 -0.00001 0.00002 0.00000 0.00009 -0.00001 0.00002 -0.00002 -0.00004 -0.00004 0.00003 -0.00001 0.00004 -0.00001 -0.00003 -0.00003 0.00006 0.00000 -0.00010 -0.00004 0.00005 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00002 -0.00006 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00002 0.00000 0.00004 -0.00009 -0.00026 0.00072 0.00090 0.00021 0.00031 0.00141 0.00124 0.00034 0.00017 -0.00073 -0.00071 -0.00073 -0.00073 -0.00070 -0.00072 -0.00066 -0.00063 -0.00065 -0.00096 -0.00085 -0.00084 -0.00098 -0.00086 -0.00086 -0.00096 -0.00085 -0.00084 -0.00064 -0.00061 -0.00069 -0.00066 -0.00063 -0.00072 -0.00073 -0.00070 -0.00079 -0.00013 -0.00012 -0.00009 -0.00017 -0.00016 -0.00013 -0.00016 -0.00015 -0.00012 -0.00002 -0.00003 -0.00006 -0.00005 -0.00006 -0.00009 -0.00012 -0.00013 -0.00015 0.00008 0.00008 0.00007 0.00006 0.00006 0.00004 0.00006 0.00006 0.00005 0.00003 0.00002 0.00004 0.00003 0.00002 0.00003 0.00008 0.00008 0.00009 0.00016 0.00009 0.00006 0.00000 -0.00022 -0.00032 -0.00012 -0.00022 0.00003 0.00000 0.00009 0.00007 0.00009 0.00002 0.00019 0.00012 -0.00007 -0.00005 -0.00004 -0.00002 0.00001 -0.00001 0.00008 0.00006 2.81190 2.67215 2.45536 2.66828 2.63129 1.91877 1.92162 2.93796 2.93542 2.90754 2.10601 2.92086 2.09941 2.09291 2.91888 2.09044 2.09223 2.92269 2.09970 2.09452 2.09430 2.09711 2.91719 2.09636 2.09555 2.09240 2.08846 2.08866 2.08912 2.09098 2.09123 2.69453 2.70145 2.66256 2.06892 2.66781 2.06462 2.67574 2.07177 2.67283 2.07287 2.07064 2.10147 2.24909 2.14228 2.02536 2.08852 1.96505 1.93138 1.88316 1.96096 1.88054 1.83565 1.99925 1.89464 1.90419 1.89021 1.91719 1.85254 2.00312 1.88912 1.89689 1.89695 1.91069 1.86189 1.96463 1.91184 1.92550 1.90525 1.89631 1.85708 1.88282 1.90416 1.90562 1.92818 1.93018 1.91236 1.97194 1.90524 1.90382 1.91250 1.91335 1.85318 1.94312 1.93079 1.95307 1.87780 1.88705 1.86867 1.94539 1.93761 1.93801 1.88045 1.88129 1.87829 2.16833 2.02569 2.08903 2.01783 2.20192 2.06300 2.11380 2.05369 2.11569 2.09908 2.08353 2.10056 2.10009 2.08752 2.09557 2.11171 2.08121 2.09027 2.07862 2.10213 2.10242 2.94782 0.85262 -1.23693 -2.88865 0.23576 0.02804 -3.09579 2.92915 -0.24511 0.26044 -2.89751 -3.13014 -0.00490 1.12862 -3.03989 -1.02835 -2.94386 -0.82919 1.18236 -0.94430 1.17038 -3.10127 -3.08672 -0.96486 1.05091 1.00167 3.12354 -1.14388 -1.01228 1.10958 3.12535 -1.15785 0.92213 3.04242 1.05512 3.13511 -1.02779 3.09608 -1.10712 1.01317 3.02710 0.90396 -1.13470 0.90999 -1.21315 3.03138 -1.10610 3.05395 1.01529 0.94716 3.03423 -1.16684 -1.17043 0.91665 2.99876 3.08529 -1.11082 0.97129 3.12817 -1.02240 0.99549 -1.02814 1.10447 3.12236 0.99026 3.12288 -1.14242 3.13714 -1.04954 1.03931 1.00860 3.10510 -1.08923 -1.01871 1.07779 -3.11654 3.12484 -0.01634 0.01317 -3.12801 -3.11528 0.02118 -0.00711 3.12935 -0.00946 3.13682 3.13170 -0.00521 -0.00264 3.13777 -3.13906 0.00136 -0.00055 -3.13678 3.13634 0.00010 0.00656 -3.14039 -3.13385 0.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.004445 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.699949e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 8 12 12 13 12 36 37 5 6 8 19 7 20 21 10 22 23 9 24 25 26 27 11 28 29 30 31 32 33 34 35 14 15 16 38 17 39 18 40 18 41 42 1.488 1.414 1.2993 1.412 1.3924 1.0154 1.0169 1.5547 1.5533 1.5386 1.1145 1.5456 1.111 1.1075 1.5446 1.1062 1.1072 1.5466 1.1111 1.1084 1.1083 1.1097 1.5437 1.1093 1.1089 1.1072 1.1052 1.1053 1.1055 1.1065 1.1066 1.4259 1.4296 1.409 1.0948 1.4117 1.0925 1.4159 1.0963 1.4144 1.0969 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 12 12 36 5 5 5 6 6 8 4 4 4 7 7 20 4 4 4 10 10 22 5 5 5 9 9 24 1 1 1 4 4 26 7 7 7 11 11 28 6 6 6 30 30 31 9 9 9 33 33 34 1 1 2 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 3 3 4 4 4 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 13 36 37 37 6 8 19 8 19 19 7 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 4 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 2 3 3 14 15 15 16 38 38 17 39 39 18 40 40 18 41 41 17 42 42 120.4059 128.862 122.743 116.0507 119.6709 112.5914 110.6582 107.8937 112.3538 107.7513 105.1738 114.5458 108.5542 109.104 108.302 109.8475 106.1431 114.7702 108.2408 108.6858 108.6812 109.4784 106.6766 112.5629 109.5425 110.3238 109.1636 108.6492 106.4025 107.8727 109.101 109.1826 110.4779 110.5937 109.5723 112.9818 109.1628 109.0787 109.5789 109.6285 106.181 111.3292 110.6265 111.9085 107.5919 108.1171 107.0653 111.4626 111.0169 111.0394 107.742 107.7905 107.6179 124.2364 116.0639 119.6926 115.6158 126.1575 118.2013 121.1106 117.6711 121.2183 120.2689 119.379 120.3515 120.3276 119.6058 120.066 120.9913 119.2443 119.7643 119.0961 120.4414 120.4617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 8 8 13 13 12 12 36 36 37 37 6 6 6 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 6 6 6 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 28 28 28 29 29 29 2 2 15 15 2 2 14 14 13 13 38 38 13 13 39 39 14 14 40 40 15 15 41 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 12 12 12 12 13 13 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 26 27 2 3 1 3 14 15 1 2 1 2 7 20 21 7 20 21 7 20 21 10 22 23 10 22 23 10 22 23 1 26 27 1 26 27 1 26 27 9 24 25 9 24 25 9 24 25 30 31 32 30 31 32 30 31 32 11 28 29 11 28 29 11 28 29 33 34 35 33 34 35 33 34 35 16 38 16 38 17 39 17 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 168.8961 48.8516 -70.873 -165.5027 13.5232 1.5653 -177.4274 167.8162 -14.0611 14.8411 -166.086 -179.3636 -0.2907 64.7071 -174.1324 -58.8785 -168.6291 -47.4686 67.7852 -54.0666 67.0939 -177.6522 -176.8013 -55.2341 60.2606 57.4476 179.0148 -65.4905 -57.9444 63.6228 179.1176 -66.3037 52.869 174.3574 60.4918 179.6645 -58.8471 177.434 -63.3932 58.0951 173.4476 51.8003 -65.0079 52.1484 -69.4988 173.6929 -63.3658 174.987 58.1788 54.2693 173.8505 -66.8517 -67.0574 52.5238 171.8216 176.7807 -63.6381 55.6597 179.2265 -58.5837 57.0336 -58.9112 63.2786 178.8959 56.7343 178.9241 -65.4585 179.7435 -60.1357 59.5461 57.7872 177.908 -62.4103 -58.3722 61.7486 -178.5696 179.031 -0.9415 0.7509 -179.2216 -178.4798 1.2323 -0.4006 179.3114 -0.5439 179.7263 179.4276 -0.3021 -0.1564 179.7801 -179.8656 0.0708 -0.0276 -179.7214 179.7009 0.0071 0.3755 -179.9307 -179.5606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:11,10,9,6,7,18,16,17,5,14,15,8,4,13,12,3,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,15.3,17.2/rA:42ON2NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1s2s3;s2;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349218 0.000000 2.381971 2.366632 0.000000 2.470849 4.231388 3.712816 0.000000 3.003761 3.919509 3.376264 1.540035 0.000000 2.964685 4.585208 4.792494 1.540817 2.543608 0.000000 4.495713 5.293731 4.794228 2.550307 1.533618 3.181976 0.000000 1.457946 3.646266 2.857345 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5.506368 4.765143 4.472336 4.702724 5.670417 3.182733 2.601387 6.953644 7.564988 3.108640 2.546887 7.013052 7.108426 7.694145 1.786620 0.000000 7.268564 9.147630 9.124686 5.324057 4.283540 5.819458 2.842481 6.638164 2.198684 7.068116 1.106630 8.471072 8.995566 10.039562 8.162172 10.306746 8.500124 9.592028 5.143137 4.451764 4.838249 5.116461 6.258225 2.623908 3.141584 6.624687 7.415898 2.551080 3.109163 6.993299 7.522869 7.902520 1.787280 1.786108 0.000000 2.610357 3.249299 1.015351 4.019753 4.887692 4.797969 6.358609 2.489872 7.353305 4.781556 8.791690 2.121118 4.545057 5.644492 5.142757 6.953247 6.553610 7.353227 4.383832 4.698647 4.982356 5.844850 4.870388 6.551138 6.827944 2.392388 2.197265 7.190632 7.413781 5.024406 5.731566 4.012503 9.534683 9.160253 8.975849 0.000000 3.289643 2.491919 1.016869 5.310279 5.863676 6.032675 7.404651 3.806801 8.181296 6.169407 9.695750 2.053412 3.900964 4.642053 4.928435 6.040288 6.261083 6.744058 5.867959 5.596498 5.678969 7.090437 5.830020 7.777960 7.878763 3.623994 3.792040 7.972928 8.038045 6.590085 7.020230 5.341115 10.317052 10.079311 10.025071 1.757029 0.000000 4.842376 2.562866 4.614137 7.139591 6.979316 7.469709 8.315979 6.204459 8.591137 8.120982 10.034357 3.843034 2.163705 1.094824 3.432437 2.186975 3.909823 3.449973 8.123908 6.930340 6.140477 8.313123 6.678978 9.157049 8.550733 6.284185 6.712984 8.589282 7.906850 8.960727 8.645740 7.509363 10.381391 10.230966 10.771427 5.617292 4.330412 0.000000 2.273931 2.805032 4.234729 3.695236 3.687822 3.472643 4.789824 3.541108 5.499473 4.381355 6.789568 2.875632 2.183967 3.441526 1.092544 3.922512 2.178390 3.448557 4.805807 4.279083 2.798465 4.154353 2.499441 5.660909 4.665546 4.232023 4.170969 5.933707 4.967674 5.345756 4.757922 4.181068 7.437957 6.715696 7.461238 4.721866 4.887076 4.333184 0.000000 6.406222 4.572492 6.855751 8.403015 7.972764 8.478931 9.028148 7.839499 9.060687 9.309734 10.313675 5.806536 3.456565 2.171034 3.926287 1.096331 3.436748 2.182249 9.479661 8.098033 6.942661 9.111600 7.512170 10.028941 9.069984 8.056169 8.474472 9.233913 8.154676 10.271342 9.631004 8.880474 10.516364 10.343695 11.221753 7.814299 6.740562 2.518098 5.018818 0.000000 4.747048 4.695308 6.587252 5.746826 5.316998 5.277957 5.926169 5.935535 6.199874 6.287774 7.190082 5.196610 3.452976 3.912113 2.170077 3.435501 1.096908 2.178097 6.830845 5.974683 4.263676 5.556869 4.220010 6.968432 5.543204 6.563040 6.619577 6.827817 5.348280 7.305160 6.343762 6.290114 7.623474 6.879155 8.090196 7.176791 7.094080 5.006646 2.499719 4.346255 0.000000 6.376605 5.363539 7.629703 7.853000 7.305077 7.610357 8.029027 7.739947 8.023629 8.571434 9.044320 6.320860 3.956414 3.444588 3.451871 2.185774 2.184608 1.095732 8.957210 7.711100 6.200926 7.991752 6.559218 9.105672 7.811213 8.173156 8.443131 8.466699 7.036014 9.594156 8.687867 8.395618 9.256568 8.843572 10.028349 8.437984 7.836561 4.360078 4.353030 2.520350 2.514443 0.000000 0.4290868 0.2194641 0.1725625 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= 222 222 223 223 223 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 61176 LenC2= 10827 LenP2D= 33864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.74D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -769.218993512196 -769.311854960742 -0.092861448546 -769.592215108544 -0.280360147803 -769.600803590916 -0.008588482372 -769.656129351640 -0.055325760723 -769.658457854947 -0.002328503308 -769.658733710300 -0.000275855353 -769.658790545124 -0.000056834824 -769.658793526947 -0.000002981823 -769.658854335199 -0.000060808252 -769.658854594731 -0.000000259532 -769.658854626066 -0.000000031335 -769.658854757229 -0.000000131164 -769.658854770679 -0.000000013450 -769.658854771506 -0.000000000827 -769.658854771557 -0.000000000052 -769.658854771570 -0.000000000013 -769.658854772 17 7.662731900293e+02 -4.471864582281e+03 1.595303568363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.99960720e-01 -1.09204100e+00 -5.45093417e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006570444 0.000115533 0.003875708 -0.000624685 0.002863624 -0.008443313 -0.008836279 0.002287348 0.007067355 -0.000712907 -0.003048442 -0.003509548 0.000028358 -0.002501444 -0.004300408 -0.002148437 0.005887536 0.002620235 -0.003261393 0.003217493 -0.000632247 0.003925416 -0.015143442 0.011760521 -0.000017032 0.001129617 0.000102977 -0.000686079 0.000340102 0.006529576 0.002406701 0.004797122 -0.003016960 -0.007045196 0.013537049 -0.013446535 0.001579100 -0.008423376 -0.021153391 -0.000472366 -0.000007579 -0.002968810 0.008389910 -0.009823927 0.006345288 -0.007212655 0.008853003 0.000352473 0.004039323 -0.002191595 0.007449716 -0.003355162 0.006569690 0.008414745 -0.003752823 0.002685006 0.000032367 0.001392685 -0.000204354 0.000226351 0.001161665 0.000610830 0.001519033 -0.000428998 -0.001653900 -0.000151196 0.012449959 -0.005562775 -0.000462663 0.000778464 -0.001906189 -0.001785218 0.000773049 0.001759891 -0.000226809 0.002492268 -0.001271960 -0.003286956 0.006881242 -0.003074871 -0.003890188 -0.000230823 -0.001431381 -0.000565443 -0.000579302 -0.000315488 0.001082915 0.006243240 -0.002835255 -0.001562305 -0.000664636 0.001304123 0.005863626 -0.004534323 -0.004834253 -0.000547543 0.002078830 0.005340920 -0.003870068 0.000714047 0.001584084 0.006627322 0.003848274 -0.005692852 -0.001777150 0.003673241 -0.011663826 -0.001106811 0.001024305 0.007283408 0.002361740 0.000355819 -0.001242159 -0.003810046 -0.010661865 0.006579832 -0.001352586 -0.003047344 0.003892792 -0.000245090 0.002097036 -0.001152038 0.004758276 -0.001490185 0.003342104 0.005121060 0.021153391 0.005202160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.676562062974 -769.676577269980 -0.000015207006 -769.676577266794 0.000000003186 -769.676577319832 -0.000000053039 -769.676577338471 -0.000000018639 -769.676577341227 -0.000000002756 -769.676577341326 -0.000000000099 -769.676577341335 -0.000000000009 -769.676577341 8 7.656170114255e+02 -4.378948952392e+03 1.549230449083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795671 -14.020733 -13.967543 -10.021440 -9.961858 -9.923949 -9.912497 -9.893100 -9.888963 -9.888152 -9.887922 -9.887694 -9.887023 -9.886465 -9.884877 -9.880808 -9.880535 -9.879176 -0.979343 -0.856312 -0.808438 -0.748940 -0.742473 -0.706880 -0.669273 -0.657843 -0.652572 -0.642145 -0.591464 -0.563528 -0.553494 -0.529393 -0.526463 -0.516906 -0.505190 -0.497110 -0.461636 -0.449964 -0.434914 -0.419824 -0.414295 -0.406653 -0.382300 -0.380241 -0.379102 -0.370498 -0.366583 -0.356268 -0.351461 -0.349961 -0.340978 -0.329198 -0.315928 -0.306732 -0.304882 -0.298611 -0.295568 -0.294365 -0.281661 -0.280855 -0.276447 -0.270071 -0.267683 -0.247064 -0.241675 -0.205544 -0.200729 -0.167324 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85934 0.94572 0.89614 0.98474 1.21471 1.22545 0.19403 0.40372 0.43137 1.15947 0.83065 0.85989 0.69372 1.09206 0.92866 0.98892 0.28029 -0.01215 0.30067 1.15906 0.83137 0.81883 0.74007 1.03403 0.99510 1.12495 0.28307 0.22660 0.43888 1.17435 0.81403 0.72307 0.59219 0.85844 0.88159 0.86956 0.02295 0.06364 0.03452 1.17430 0.81417 0.72225 0.64668 0.88094 0.87110 0.90392 0.09928 0.10617 0.18022 1.17429 0.81424 0.72302 0.62887 0.92698 0.87770 0.85304 0.19177 0.10383 0.09569 1.17431 0.81423 0.72430 0.61396 0.86823 0.87986 0.90418 0.09151 0.10846 0.18157 1.17445 0.81407 0.74415 0.66078 0.79882 0.84960 0.92463 0.05515 0.15174 0.19715 1.17431 0.81427 0.72385 0.61198 0.87100 0.87694 0.90192 0.08120 0.12597 0.17760 1.17425 0.81436 0.72343 0.69453 0.91582 0.87480 0.91304 0.23008 0.15474 0.22662 1.17426 0.81436 0.72480 0.68515 0.87189 0.91348 0.91397 0.14895 0.22312 0.22778 1.17449 0.81438 0.78575 0.22960 0.79652 0.87679 0.82082 0.10078 0.03950 0.12496 1.17442 0.81411 0.76543 0.37738 0.90289 0.83224 0.83118 -0.00508 -0.00722 0.12203 1.17440 0.81406 0.75423 0.54661 0.88196 0.88671 0.83928 0.19761 0.07273 0.21564 1.17438 0.81402 0.75356 0.53407 0.88440 0.90291 0.82801 0.19112 0.09465 0.14113 1.17442 0.81417 0.75551 0.51344 0.88403 0.89410 0.82569 0.13053 0.09855 0.11777 1.17442 0.81414 0.75495 0.52302 0.88226 0.88532 0.83508 0.13246 0.02162 0.19724 1.17440 0.81420 0.75313 0.52674 0.87029 0.89965 0.83647 0.05141 0.16144 0.17461 0.51251 0.30679 0.51375 0.30808 0.51142 0.25802 0.51614 0.27148 0.51240 0.26926 0.51336 0.30851 0.51521 0.28567 0.51362 0.25518 0.51744 0.27417 0.51413 0.29221 0.51365 0.28288 0.51072 0.28362 0.51048 0.26651 0.51301 0.26437 0.51125 0.27120 0.51088 0.27895 0.51102 0.28096 0.49475 0.17280 0.48669 0.17473 0.51448 0.23918 0.51375 0.22387 0.51693 0.26327 0.51696 0.26717 0.51659 0.26230 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.287591 -0.122178 -0.651946 -0.034317 -0.399032 -0.389417 -0.360618 -0.370539 -0.359040 -0.721680 -0.697768 0.236405 0.192626 -0.383243 -0.318261 -0.208211 -0.220511 -0.262344 0.180701 0.178172 0.230560 0.212372 0.218342 0.178134 0.199123 0.231190 0.208382 0.193652 0.203472 0.205667 0.223010 0.222620 0.217553 0.210172 0.208017 0.332449 0.338571 0.246343 0.262378 0.219804 0.215871 0.221107 0.00000 1.04336056e+00 -1.50836728e+00 -6.14563906e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6520 -3.8339 -1.5621 4.9165 -112.9464 -97.0246 -108.4499 2.0341 4.9045 8.6008 -6.8061 9.1157 -2.3096 2.0341 4.9045 8.6008 -44.7199 -35.4090 -12.0855 -39.4805 -6.6799 -25.6912 -8.6398 -11.2722 -14.5010 -11.9323 -5566.5460 -2592.7079 -982.6754 296.2354 332.6123 354.7876 -2.5755 281.1106 -117.4021 -1270.1353 -1082.7198 -571.7732 -12.5744 97.6845 155.5338 0 -769.6765773 6.091E-9 1.093E-5 -5.0601663,6.7773181,-1.7171517,1.5123187,3.6463781,6.3945182 C01 [X(C15H24N2O1)] 1.0433606 -1.5083673 -0.6145639 @ -0.000009869 -0.000015001 -0.000020805 -0.000015783 0.000022913 0.000017512 0.000005140 0.000041068 0.000000658 0.000017592 -0.000023273 -0.000030708 -0.000004763 -0.000003490 0.000001987 -0.000008303 -0.000000680 0.000016975 0.000010836 0.000012983 -0.000004589 -0.000023442 0.000022019 0.000015044 0.000000874 -0.000016943 0.000016926 -0.000014988 -0.000005862 -0.000010858 0.000009494 -0.000007115 0.000006111 -0.000005126 -0.000014844 0.000003895 0.000034050 -0.000016297 -0.000013174 -0.000013104 0.000027375 0.000006851 -0.000006585 -0.000004471 -0.000008294 -0.000006702 0.000003798 -0.000003803 0.000002496 0.000010004 0.000002827 0.000010940 0.000008974 0.000011907 -0.000010705 0.000005350 0.000012477 0.000002716 0.000006108 -0.000000773 0.000000922 -0.000001088 -0.000005047 0.000000420 -0.000002861 -0.000004591 0.000004301 -0.000014443 -0.000010244 -0.000003752 -0.000005305 -0.000002313 -0.000000303 -0.000007771 0.000003903 -0.000000919 0.000005482 -0.000003067 -0.000006545 -0.000005168 -0.000009647 0.000003371 -0.000002962 0.000004614 0.000006613 0.000000140 0.000003945 -0.000005746 -0.000009597 -0.000002792 -0.000005375 -0.000010299 -0.000002507 -0.000007458 0.000001625 -0.000010043 0.000008091 -0.000004518 0.000008892 0.000003407 -0.000009766 0.000008438 0.000005655 -0.000006978 0.000003801 -0.000009580 -0.000003798 -0.000012659 0.000002058 0.000011729 -0.000009880 0.000006185 0.000006132 -0.000002258 0.000000606 -0.000004528 -0.000000508 0.000005363 0.000010318 0.000004752 0.000006500 -0.000001902 0.000008297 0.000011422 0.000002941 0.000008749 224.17329999999987 AuxInfo=1/0/N:11,10,9,6,7,18,16,17,5,14,15,8,4,13,12,3,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,15.3,17.2/rA:42ON2NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1s2s3;s2;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000240255 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:11,10,9,6,7,18,16,17,5,14,15,8,4,13,12,3,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,15.3,17.2/rA:42ON2NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1s2s3;s2;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16058.inp" -scrdir="/scratch/" chk=000240255-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 000240255 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000370 0.000072 0.074348 0.026688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.513575e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.4249408963 228 528 228 68 68 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 42 42 42 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 0 224.17329999999987 AuxInfo=1/0/N:11,10,9,6,7,18,16,17,5,14,15,8,4,13,12,3,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,15.3,17.2/rA:42ON2NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1s2s3;s2;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398961 0.000000 2.380857 2.327966 0.000000 2.446755 4.813149 4.303223 0.000000 2.989385 4.994473 4.936571 1.554669 0.000000 2.958510 5.217511 5.042736 1.553339 2.585591 0.000000 4.467777 6.466416 6.468506 2.608148 1.545630 3.180262 0.000000 1.487991 3.724147 2.795081 1.538584 2.544011 2.568660 3.939948 0.000000 5.435905 7.089562 7.330784 3.976023 2.572070 4.630172 1.546639 5.095654 0.000000 3.608984 5.749677 5.218194 2.609439 3.984288 1.544605 4.583922 3.099040 6.090332 0.000000 6.868613 8.582963 8.823285 5.182604 3.954032 5.613301 2.576714 6.456263 1.543694 6.993394 0.000000 1.414023 1.299318 1.392422 3.781075 4.212358 4.337174 5.737366 2.518611 6.544498 4.781523 8.037019 0.000000 2.981793 1.412010 3.687111 5.173974 5.089802 5.355586 6.401725 4.441270 6.870229 6.086504 8.291984 2.446281 0.000000 4.373099 2.401605 4.693098 6.554837 6.332255 6.753914 7.587180 5.805399 7.865620 7.494251 9.260954 3.647784 1.425859 0.000000 2.947292 2.533635 4.469104 4.663806 4.490306 4.559803 5.600893 4.346409 6.099029 5.440941 7.407979 3.085375 1.429553 2.450146 0.000000 5.378180 3.713379 6.033275 7.339980 6.952854 7.383962 8.024311 6.818736 8.150546 8.224724 9.426078 4.887743 2.468668 1.408968 2.829978 0.000000 4.302928 3.796258 5.860477 5.722780 5.338961 5.457406 6.190724 5.634145 6.473058 6.415977 7.624712 4.483372 2.463969 2.815230 1.411734 2.439890 0.000000 5.360294 4.268218 6.536199 6.991386 6.529477 6.833606 7.405329 6.756533 7.516468 7.762751 8.664101 5.235721 2.860683 2.450460 2.459630 1.415926 1.414393 0.000000 3.381752 5.739866 4.866564 1.114476 2.173424 2.170375 2.792641 2.122957 4.199978 2.822495 5.237147 4.608246 6.221677 7.597539 5.772797 8.425445 6.833988 8.099923 0.000000 3.234123 5.008138 4.738432 2.179541 1.110958 3.527843 2.168328 2.671926 2.737424 4.781887 4.196019 4.206930 5.262736 6.417293 4.927471 7.137918 5.843478 6.894682 2.535695 0.000000 2.695412 4.370903 4.817898 2.184181 1.107519 2.814261 2.185854 2.842514 2.849004 4.278154 4.272018 3.835829 4.221606 5.408798 3.508290 5.922024 4.265936 5.441619 3.089274 1.773422 0.000000 3.950914 6.176013 6.095463 2.170776 2.771000 1.106210 2.777222 3.506025 4.229473 2.168889 4.956403 5.354608 6.172470 7.528190 5.222801 8.021500 5.920727 7.321947 2.500874 3.805232 3.091978 0.000000 2.640513 4.605389 4.903358 2.177311 2.818374 1.107176 3.551317 2.846526 4.806380 2.179941 5.862100 3.951052 4.525393 5.885613 3.589222 6.416197 4.412604 5.801351 3.083115 3.790684 2.593515 1.775524 0.000000 5.003734 7.153210 6.818134 2.799033 2.184604 3.466635 1.111114 4.162940 2.180577 4.636025 2.810970 6.278307 7.251278 8.486803 6.530048 9.015980 7.214994 8.449350 2.522773 2.563373 3.100687 2.993361 4.118936 0.000000 4.728336 6.737594 6.923721 2.911391 2.192597 2.899354 1.108370 4.356045 2.171846 4.292454 2.784638 6.073801 6.529306 7.726622 5.533636 8.044758 5.980633 7.266544 3.203679 3.093227 2.518765 2.209769 3.174035 1.777240 0.000000 2.126413 3.920006 2.703320 2.188278 2.737745 3.529935 4.137604 1.108260 5.083032 4.119374 6.491899 2.736648 4.764476 6.015551 4.882127 7.096734 6.170624 7.173414 2.480761 2.393384 3.149447 4.341165 3.843293 4.276610 4.792580 0.000000 2.128564 4.153937 2.812443 2.190864 3.512910 2.819179 4.770283 1.109736 6.046876 2.747253 7.326337 2.888656 5.019913 6.384196 4.995411 7.460768 6.317880 7.442826 2.446677 3.691843 3.866137 3.815274 3.226449 4.838715 5.083910 1.812115 0.000000 5.561551 7.109560 7.175438 4.220497 2.800942 5.180307 2.179252 5.123228 1.109345 6.587458 2.182054 6.533505 7.029146 7.976828 6.462678 8.366543 6.948113 7.898758 4.338421 2.504525 3.198113 4.936128 5.418296 2.527559 3.087492 4.869503 6.101336 0.000000 5.286355 6.658257 7.243848 4.277879 2.787197 4.806795 2.177845 5.256133 1.108918 6.338205 2.182376 6.305267 6.250423 7.131456 5.426799 7.281604 5.633044 6.594660 4.753205 3.020608 2.612234 4.499971 4.724795 3.093491 2.531897 5.301272 6.274096 1.773690 0.000000 4.266609 6.502712 5.630157 2.846836 4.284333 2.203620 4.738426 3.393941 6.282530 1.107250 7.091775 5.412545 6.971084 8.392418 6.406159 9.187789 7.424399 8.768898 2.608078 4.961223 4.820209 2.572347 3.109573 4.525841 4.557613 4.246295 2.901815 6.696162 6.707632 0.000000 4.434196 6.408395 6.108195 3.555398 4.772517 2.193142 5.179913 4.135659 6.657097 1.105160 7.418433 5.573573 6.587177 7.949847 5.798880 8.552681 6.607028 7.966949 3.798865 5.676647 4.951250 2.466797 2.550467 5.275768 4.669837 5.185450 3.800655 7.284153 6.849259 1.785235 0.000000 3.188334 5.102458 4.450550 2.950337 4.387198 2.209400 5.272657 2.859949 6.726787 1.105275 7.776618 4.130014 5.592966 6.978826 5.154409 7.821801 6.252898 7.516978 3.288572 5.052356 4.563757 3.101503 2.518866 5.395789 5.099877 3.898036 2.261812 7.127576 6.889317 1.791299 1.777623 0.000000 7.615680 9.140735 9.497200 6.114444 4.769813 6.613797 3.539617 7.290374 2.203179 8.033646 1.105512 8.692749 8.779564 9.626171 7.937589 9.703435 8.042166 8.954311 6.210905 4.863793 4.971029 6.003323 6.780711 3.823694 3.803795 7.234952 8.218474 2.527180 2.531419 8.161766 8.468233 8.776492 0.000000 7.062106 8.800306 9.181521 5.375663 4.278101 5.494623 2.846679 6.746367 2.198297 6.842957 1.106496 8.297404 8.397517 9.376680 7.364650 9.439855 7.456378 8.541633 5.506368 4.765143 4.472335 4.702723 5.670416 3.182733 2.601387 6.953644 7.564988 3.108640 2.546887 7.013051 7.108425 7.694145 1.786621 0.000000 7.268563 9.147629 9.124685 5.324057 4.283539 5.819457 2.842481 6.638165 2.198683 7.068115 1.106630 8.471071 8.995565 10.039561 8.162172 10.306745 8.500124 9.592028 5.143137 4.451763 4.838249 5.116461 6.258225 2.623908 3.141583 6.624687 7.415898 2.551080 3.109163 6.993299 7.522868 7.902520 1.787281 1.786109 0.000000 2.610356 3.249299 1.015351 4.019752 4.887692 4.797969 6.358608 2.489871 7.353305 4.781555 8.791689 2.121118 4.545057 5.644492 5.142757 6.953246 6.553609 7.353227 4.383831 4.698646 4.982355 5.844850 4.870388 6.551137 6.827944 2.392387 2.197265 7.190631 7.413781 5.024406 5.731566 4.012503 9.534683 9.160252 8.975848 0.000000 3.289644 2.491920 1.016870 5.310279 5.863677 6.032675 7.404651 3.806801 8.181297 6.169407 9.695750 2.053413 3.900965 4.642054 4.928435 6.040288 6.261083 6.744059 5.867959 5.596498 5.678970 7.090437 5.830020 7.777959 7.878763 3.623994 3.792040 7.972929 8.038046 6.590085 7.020231 5.341115 10.317052 10.079311 10.025071 1.757029 0.000000 4.842376 2.562865 4.614136 7.139590 6.979316 7.469709 8.315979 6.204458 8.591137 8.120981 10.034357 3.843034 2.163705 1.094824 3.432436 2.186976 3.909823 3.449974 8.123908 6.930340 6.140477 8.313122 6.678978 9.157049 8.550732 6.284185 6.712983 8.589282 7.906850 8.960726 8.645740 7.509362 10.381391 10.230965 10.771426 5.617292 4.330412 0.000000 2.273931 2.805032 4.234729 3.695236 3.687822 3.472643 4.789825 3.541108 5.499474 4.381355 6.789568 2.875632 2.183967 3.441526 1.092544 3.922511 2.178391 3.448557 4.805807 4.279083 2.798465 4.154352 2.499440 5.660909 4.665546 4.232023 4.170969 5.933707 4.967674 5.345755 4.757922 4.181068 7.437957 6.715695 7.461238 4.721865 4.887076 4.333183 0.000000 6.406222 4.572491 6.855751 8.403015 7.972764 8.478931 9.028149 7.839499 9.060688 9.309734 10.313675 5.806536 3.456565 2.171034 3.926287 1.096332 3.436749 2.182250 9.479661 8.098034 6.942661 9.111600 7.512170 10.028941 9.069984 8.056170 8.474471 9.233913 8.154677 10.271342 9.631004 8.880473 10.516364 10.343695 11.221753 7.814299 6.740562 2.518098 5.018818 0.000000 4.747048 4.695308 6.587252 5.746827 5.316998 5.277958 5.926170 5.935536 6.199874 6.287774 7.190082 5.196610 3.452976 3.912113 2.170077 3.435500 1.096908 2.178096 6.830845 5.974684 4.263677 5.556869 4.220010 6.968433 5.543204 6.563041 6.619577 6.827817 5.348280 7.305160 6.343763 6.290114 7.623474 6.879155 8.090196 7.176791 7.094081 5.006645 2.499720 4.346255 0.000000 6.376605 5.363539 7.629703 7.853000 7.305077 7.610357 8.029027 7.739947 8.023629 8.571434 9.044320 6.320860 3.956414 3.444588 3.451871 2.185774 2.184608 1.095732 8.957210 7.711100 6.200926 7.991752 6.559217 9.105672 7.811213 8.173156 8.443131 8.466699 7.036014 9.594156 8.687867 8.395618 9.256568 8.843571 10.028349 8.437984 7.836562 4.360078 4.353030 2.520351 2.514442 0.000000 C15H24N2O 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 0 224.17329999999987 AuxInfo=1/0/N:11,10,9,6,7,18,16,17,5,14,15,8,4,13,12,3,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,15.3,17.2/rA:42ON2NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1s2s3;s2;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4290868 0.2194641 0.1725625 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= 61176 LenC2= 10827 LenP2D= 33864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.74D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -769.248683628937 -769.325869333916 -0.077185704979 -769.604655664167 -0.278786330251 -769.559566734868 0.045088929298 -769.671688750136 -0.112122015268 -769.676198169006 -0.004509418870 -769.676598597655 -0.000400428648 -769.676698454172 -0.000099856517 -769.676702365149 -0.000003910977 -769.676498958849 0.000203406300 -769.676499193854 -0.000000235005 -769.676499463082 -0.000000269228 -769.676499615628 -0.000000152546 -769.676499634265 -0.000000018636 -769.676499635883 -0.000000001618 -769.676499635974 -0.000000000091 -769.676499635994 -0.000000000020 -769.676499635991 0.000000000003 -769.676499636 18 7.656174691305e+02 -4.378949710611e+03 1.549230800948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791283. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.31D+02 1.17D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 7.90D+01 1.74D+00. 126 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 2.94D-01 6.72D-02. 126 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 8.06D-05 6.60D-04. 63 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.15D-08 1.06D-05. 4 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 8.50D-13 1.14D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 3.99D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 573 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.592 -32.385 212.247 11.250 26.479 144.643 342.284 -80.497 375.833 30.440 77.800 250.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3232.600S Thu Feb 1 23:28:33 2018 -18.79565 -14.02074 -13.96754 -10.02143 -9.96186 -9.92395 -9.91249 -9.89309 -9.88896 -9.88816 -9.88792 -9.88768 -9.88701 -9.88646 -9.88486 -9.88080 -9.88052 -9.87917 -0.97934 -0.85631 -0.80844 -0.74893 -0.74246 -0.70688 -0.66927 -0.65784 -0.65257 -0.64215 -0.59146 -0.56353 -0.55349 -0.52939 -0.52646 -0.51691 -0.50519 -0.49711 -0.46163 -0.44995 -0.43491 -0.41982 -0.41429 -0.40665 -0.38230 -0.38024 -0.37910 -0.37049 -0.36658 -0.35627 -0.35146 -0.34996 -0.34098 -0.32920 -0.31592 -0.30673 -0.30488 -0.29861 -0.29556 -0.29436 -0.28166 -0.28085 -0.27645 -0.27007 -0.26768 -0.24706 -0.24168 -0.20554 -0.20073 -0.16732 -0.03349 -0.01628 0.03175 0.03949 0.04567 0.07773 0.08126 0.09676 0.09966 0.10123 0.10662 0.11712 0.12598 0.12940 0.13417 0.13588 0.14517 0.14700 0.15156 0.15270 0.15563 0.15936 0.16826 0.17150 0.17597 0.17831 0.18005 0.18209 0.19147 0.19268 0.20188 0.21014 0.21671 0.22298 0.22445 0.23056 0.23649 0.23955 0.24769 0.26155 0.26203 0.27345 0.27829 0.28420 0.28794 0.28962 0.29484 0.29767 0.31064 0.31849 0.32096 0.33163 0.33705 0.34182 0.34596 0.35314 0.35470 0.36205 0.37100 0.37176 0.37412 0.37872 0.39335 0.39391 0.40402 0.41034 0.41562 0.42673 0.43107 0.43235 0.44893 0.45627 0.45672 0.46272 0.47095 0.47690 0.47982 0.48863 0.49600 0.50706 0.51372 0.52914 0.53604 0.54953 0.56763 0.60314 0.61172 0.61778 0.63238 0.64657 0.66038 0.67855 0.69379 0.70306 0.70747 0.74895 0.77370 0.82646 0.84486 0.86133 0.87484 0.88628 0.90323 0.91558 0.92883 0.94145 0.94639 0.95912 0.96513 0.98482 0.99506 1.00797 1.01869 1.04322 1.04471 1.06063 1.06790 1.07696 1.08582 1.09164 1.10913 1.11157 1.12486 1.13797 1.15020 1.16352 1.18738 1.19818 1.20335 1.24254 1.26514 1.27540 1.28645 1.30990 1.34850 1.37632 1.38197 1.43685 1.48006 1.51870 1.53759 1.75931 22.31316 22.41884 22.47090 22.54638 22.56897 22.57634 22.58202 22.61297 22.65199 22.65634 22.67124 22.67833 22.69535 22.70140 22.79709 31.45726 31.58087 41.52933 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.287767 -0.122258 -0.651876 -0.034461 -0.398880 -0.389261 -0.360835 -0.370407 -0.358976 -0.721709 -0.697734 0.236674 0.192407 -0.383261 -0.317976 -0.208193 -0.220431 -0.262438 0.180726 0.178146 0.230539 0.212341 0.218316 0.178182 0.199178 0.231175 0.208346 0.193641 0.203460 0.205655 0.223007 0.222611 0.217534 0.210172 0.208018 0.332433 0.338567 0.246318 0.262261 0.219787 0.215826 0.221141 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 O N N C C C C C C C C C C C C C C C -0.287767 -0.122258 0.019124 0.146265 0.009804 0.041396 0.016524 0.069114 0.038125 -0.070436 -0.062010 0.236674 0.192407 -0.136942 -0.055715 0.011594 -0.004605 -0.041297 0.00000 1.41868958e+00 -1.27007738e+00 -3.40742431e-01 2.10592206e+02 -3.23852828e+01 2.12247283e+02 1.12499676e+01 2.64785563e+01 1.44643269e+02 -18.6470 -9.7840 -3.6888 -0.0007 -0.0003 0.0004 7.5031 15.6946 24.2382 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.6492 12.7966 24.0479 34.9659 47.5476 65.4896 70.3973 93.2805 109.9864 123.7304 138.9382 168.5600 216.2655 227.9841 232.7799 257.9995 268.4987 302.0065 316.7739 325.2451 336.1912 364.5261 412.4081 420.7011 494.6521 505.0499 534.6016 540.8911 572.9097 609.7678 633.3961 657.8533 695.8007 725.6436 755.0396 764.0823 771.0286 779.6318 813.9290 840.8682 847.4520 894.4096 912.6490 917.8692 923.9791 941.6458 970.9535 984.3319 985.0218 996.4194 1017.7797 1019.7277 1034.5195 1049.3045 1055.6568 1075.5668 1078.9563 1080.8026 1115.0505 1125.2154 1165.3320 1173.2396 1179.9879 1207.3720 1220.6640 1241.7500 1259.3590 1265.3881 1274.5695 1288.8446 1290.9758 1306.6163 1310.9304 1314.5372 1342.8805 1347.7157 1358.6004 1367.8692 1372.8874 1389.1344 1392.3899 1437.7743 1460.7119 1464.1921 1467.7366 1470.5743 1477.0010 1477.4036 1477.5522 1478.3623 1487.1699 1494.0645 1571.1795 1592.5824 1605.7884 1688.1262 2935.3219 2952.7374 2958.3448 2959.9142 2968.4049 2971.5229 2974.3722 2991.6176 2999.6297 3019.5004 3022.8744 3040.7257 3041.9719 3067.8880 3069.7847 3071.6314 3076.0505 3116.8517 3126.8998 3148.8475 3162.6369 3181.8426 3558.2411 3708.9883 3.6190 2.8419 2.5555 3.9863 2.1807 3.5379 2.5880 4.2403 3.9416 2.4941 2.3395 3.2421 2.6313 1.3853 1.2271 3.6609 3.2621 2.2008 1.4476 3.5487 2.0571 4.0363 2.9306 2.5453 2.6464 1.8118 1.7960 2.7369 3.3292 5.6217 6.3737 9.2404 1.8485 1.1015 3.2340 1.6544 1.7920 1.3833 2.1813 1.2785 2.2132 1.8519 1.4854 1.5113 1.5905 3.3612 1.3623 2.5920 1.8239 2.1122 1.5328 2.1363 2.3384 2.6848 2.0423 1.5637 2.2132 1.9305 1.8791 1.9463 1.0562 2.1385 1.1290 1.3464 1.2411 1.2915 2.4012 1.2767 1.2517 1.1888 2.3716 1.2064 1.5074 1.3539 1.5640 1.5634 1.5785 5.3962 1.4243 1.2185 1.2202 2.4774 1.0717 1.0775 1.0699 1.0928 1.5233 1.0787 1.3010 1.0752 1.0830 1.0537 5.9171 1.2219 6.2027 7.8331 1.0768 1.0604 1.0620 1.0621 1.0603 1.0368 1.0368 1.0617 1.0925 1.1003 1.1059 1.1000 1.1017 1.1007 1.0994 1.0992 1.0999 1.0848 1.0893 1.0944 1.0984 1.0944 1.0444 1.1046 0.0000 0.0003 0.0009 0.0029 0.0029 0.0089 0.0076 0.0217 0.0281 0.0225 0.0266 0.0543 0.0725 0.0424 0.0392 0.1436 0.1386 0.1183 0.0856 0.2212 0.1370 0.3160 0.2937 0.2654 0.3815 0.2723 0.3024 0.4718 0.6438 1.2315 1.5066 2.3561 0.5273 0.3417 1.0862 0.5691 0.6277 0.4954 0.8514 0.5326 0.9365 0.8728 0.7290 0.7502 0.8000 1.7560 0.7567 1.4797 1.0426 1.2356 0.9355 1.3088 1.4745 1.7417 1.3409 1.0658 1.5180 1.3287 1.3766 1.4519 0.8451 1.7343 0.9262 1.1564 1.0896 1.1733 2.2438 1.2045 1.1980 1.1635 2.3287 1.2135 1.5262 1.3784 1.6618 1.6731 1.7166 5.9488 1.5817 1.3854 1.3938 3.0174 1.3472 1.3610 1.3580 1.3924 1.9579 1.3873 1.6735 1.3845 1.4112 1.3858 8.6061 1.8259 9.4233 13.1521 5.4662 5.4473 5.4761 5.4825 5.5046 5.3940 5.4043 5.5985 5.7919 5.9104 5.9538 5.9924 6.0064 6.1039 6.1040 6.1105 6.1317 6.2089 6.2751 6.3934 6.4728 6.5281 7.7911 8.9526 0.2002 0.0643 0.0623 0.1438 0.0493 0.6717 0.6141 2.2282 2.8496 0.1638 4.7683 0.3997 1.4294 0.3834 0.1749 5.1735 3.6355 32.6496 95.1549 3.1266 26.2575 0.7654 0.0376 0.3973 2.2202 36.9543 90.3213 26.7106 0.9269 9.1084 27.7008 17.3996 47.6729 7.2517 4.8486 2.0644 70.3979 10.0650 11.0886 1.2642 30.0133 6.3738 7.7847 36.3310 3.4148 161.2331 0.2155 1.9759 1.8474 51.8555 5.6865 9.8932 0.3090 3.5461 9.3416 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