Gaussian 09 GINC-KIMIK2077 CBGUSER 000273769 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.2075999999998 0 1 AuxInfo=1/0/N:24,23,22,21,20,19,18,17,15,14,13,12,8,9,7,6,11,10,16,5,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:37OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s2s6;s3s7;s10;s11s12;s5;s8;s1s4s9;s12;s13;s14;s15s19;s17;s18s21;s1;s23;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8011.inp" -scrdir="/scratch/" chk=000273769.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 11 12 12 13 14 14 15 15 17 17 18 18 19 19 20 21 21 22 23 23 23 24 24 24 16 23 10 11 16 6 8 14 7 10 9 11 9 15 16 12 13 13 17 18 19 25 20 26 21 27 22 28 20 29 30 22 31 32 24 33 34 35 36 37 1.3855 1.4618 1.2174 1.2088 1.206 1.4011 1.4167 1.3958 1.4144 1.4628 1.4076 1.4874 1.427 1.4216 1.4666 1.4982 1.5062 1.4103 1.3985 1.3981 1.373 1.102 1.3719 1.095 1.4013 1.0947 1.4017 1.0953 1.4298 1.0914 1.091 1.3948 1.0903 1.0906 1.515 1.1054 1.105 1.0964 1.0959 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 8 5 5 7 6 6 9 5 5 9 7 7 8 2 2 6 3 3 7 10 10 13 11 11 12 5 5 19 8 8 20 1 1 4 12 12 21 13 13 22 14 14 20 15 15 19 17 17 22 18 18 21 1 1 1 24 24 33 23 23 23 35 35 36 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 8 14 14 7 10 10 9 11 11 9 15 15 8 16 16 6 12 12 7 13 13 13 17 17 12 18 18 19 25 25 20 26 26 4 9 9 21 27 27 22 28 28 20 29 29 19 30 30 22 31 31 21 32 32 24 33 34 33 34 34 35 36 37 36 37 37 117.5518 108.7307 129.341 121.9283 107.6656 126.8894 125.4187 108.7214 120.1219 131.0691 107.3924 118.6806 133.9269 107.456 127.9275 124.5526 122.8845 123.1284 113.975 123.5397 121.7503 114.6502 121.9397 118.2173 119.8401 122.5292 117.8329 119.627 118.349 116.7981 124.8527 119.3165 117.4948 123.1797 121.5881 108.7335 129.627 120.2031 119.3101 120.4867 120.2835 119.3069 120.409 121.0678 119.9468 118.985 120.6545 120.8773 118.4678 119.9921 119.7484 120.2595 120.0519 119.6929 120.255 109.9966 108.5434 100.8479 112.5301 113.4028 110.8129 111.3832 111.8601 110.9244 107.8683 107.2678 107.3185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 16 16 16 8 8 14 14 6 6 14 14 6 6 8 8 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 15 15 5 5 9 9 7 7 8 8 2 2 6 6 3 3 7 7 10 10 17 17 10 10 13 13 11 11 12 12 5 5 25 25 8 8 26 26 12 12 27 27 13 13 28 28 14 14 29 29 17 17 31 31 1 1 1 33 33 33 34 34 34 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 16 16 23 23 23 6 6 6 6 8 8 8 8 14 14 14 14 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 24 4 9 24 33 34 7 10 7 10 9 15 9 15 19 25 19 25 9 11 9 11 2 12 2 12 8 16 8 16 3 13 3 13 7 16 7 16 20 26 20 26 1 4 1 4 13 17 13 17 12 18 12 18 11 18 11 18 21 27 21 27 22 28 22 28 20 29 20 29 19 30 19 30 22 31 22 31 21 32 21 32 15 30 15 30 18 32 18 32 35 36 37 35 36 37 35 36 37 1.813 179.4421 -78.5104 45.004 161.4831 -0.4872 177.716 179.4467 -2.3501 -0.6834 179.312 179.3768 -0.6278 -179.7065 0.1471 0.2197 -179.9267 1.496 -175.4634 -176.7407 6.3 4.0204 -174.752 -178.0805 3.147 -1.911 175.2585 174.6 -8.2305 164.2164 -13.0112 -11.9628 170.8096 1.5916 -175.6976 -178.4027 4.308 0.5509 -178.3896 -179.4553 1.6043 141.3464 -41.2759 -41.9324 135.4452 176.0899 -4.5262 -5.141 174.2429 -166.0326 12.763 11.2499 -169.9544 -2.236 178.9892 178.3899 -0.3849 -178.9053 1.0707 0.492 -179.532 -178.874 0.8384 -0.0421 179.6703 0.2601 -179.9705 -179.5807 0.1887 -0.0927 -179.8428 178.7843 -0.9658 -0.1703 179.8462 179.854 -0.1296 0.3648 -179.806 -179.3444 0.4848 -0.3271 179.4289 179.9013 -0.3427 -0.2588 179.913 179.7247 -0.1035 -173.1384 -52.3325 67.4551 65.7071 -173.487 -53.6993 -61.0694 59.7366 179.5242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 76009 LenC2= 12428 LenP2D= 39656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.64D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00397 0.00603 0.00827 0.00932 0.01217 0.01435 0.01585 0.01617 0.01631 0.01650 0.01672 0.01707 0.01753 0.01869 0.01922 0.01959 0.02009 0.02082 0.02087 0.02089 0.02093 0.02109 0.02113 0.02126 0.02151 0.02257 0.02267 0.03983 0.04515 0.05101 0.05443 0.05632 0.05830 0.06072 0.11729 0.13795 0.15400 0.15895 0.15953 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16013 0.16068 0.21406 0.21752 0.22006 0.22057 0.22591 0.22617 0.23283 0.24483 0.24530 0.24561 0.24880 0.24957 0.24969 0.24998 0.25006 0.25220 0.27047 0.28970 0.30828 0.30867 0.31531 0.32997 0.33116 0.33227 0.33526 0.33740 0.34083 0.34183 0.34208 0.34278 0.34302 0.34655 0.34705 0.34756 0.34784 0.35153 0.35948 0.36715 0.38051 0.38813 0.39546 0.40317 0.40798 0.41604 0.42420 0.43228 0.44181 0.44581 0.44956 0.45587 0.45743 0.47115 0.48509 0.48871 0.50365 0.74233 0.98066 1.00408 RFO step: Lambda=-6.31207324D-07. 1 2 3 0.00191784 0.00000166 0.00000000 0.00000087 0.00000042 0.00000042 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 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 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 2.67131 2.82697 2.42637 2.39422 2.36304 2.65556 2.69559 2.62795 2.68547 2.74250 2.70023 2.80909 2.71161 2.68584 2.79413 2.83223 2.85000 2.69958 2.67425 2.67510 2.62434 2.06287 2.64173 2.06103 2.66478 2.06865 2.66512 2.06870 2.70730 2.06503 2.06753 2.67772 2.06970 2.06960 2.89434 2.08589 2.08238 2.08990 2.08688 2.08383 2.01776 1.90010 2.24700 2.13608 1.88236 2.19875 2.20197 1.89640 2.08495 2.29768 1.87803 2.06259 2.34245 1.86760 2.23005 2.18073 2.15343 2.13122 1.99844 2.15140 2.11308 2.01756 2.11898 2.07304 2.09110 2.13352 2.06546 2.08397 2.07507 2.01387 2.19424 2.08922 2.05582 2.13796 2.14081 1.93092 2.21112 2.09986 2.06078 2.12254 2.10272 2.06010 2.12036 2.10317 2.07105 2.10896 2.10023 2.09420 2.08874 2.09398 2.09464 2.09457 2.09470 2.09384 2.09464 1.93960 1.89034 1.80654 1.93984 1.95869 1.92357 1.91370 1.94118 1.93236 1.88626 1.88637 1.90256 0.00556 3.12097 -1.50033 0.63525 2.67702 0.00275 3.12918 -3.13687 -0.01044 -0.01581 3.13984 3.12396 -0.00358 3.14104 0.00001 0.00166 -3.13937 0.01150 -3.04342 -3.11490 0.11337 0.00037 -3.12643 3.12409 -0.00271 -0.02106 3.01848 3.01949 -0.22416 2.92706 -0.16366 -0.10455 3.08792 0.02250 -3.02069 -3.13639 0.10361 0.00275 -3.11879 -3.12014 0.04150 2.69740 -0.47168 -0.56332 2.55078 3.10844 -0.02154 -0.04773 3.10547 -2.97307 0.14538 0.11886 -3.04587 -0.01333 -3.13155 3.11653 -0.00169 3.13755 -0.00301 0.00738 -3.13318 -3.12470 0.01365 -0.00558 3.13278 0.00105 3.14078 -3.14116 -0.00144 -0.00018 -3.13602 3.12038 -0.01546 -0.00583 3.13766 3.13470 -0.00499 0.00718 -3.13642 -3.13107 0.00853 -0.00180 3.13406 -3.14148 -0.00562 -0.00145 -3.14104 3.13824 -0.00135 -3.07355 -0.98834 1.12979 1.10299 -3.09498 -0.97686 -1.06002 1.02519 -3.13987 0.00016 -0.00007 -0.00003 0.00005 0.00021 0.00006 0.00002 -0.00001 -0.00008 -0.00005 0.00004 -0.00006 -0.00007 -0.00001 0.00003 0.00008 0.00003 -0.00004 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00008 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00012 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00007 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00017 0.00016 0.00008 -0.00001 -0.00007 -0.00002 0.00006 -0.00004 0.00005 -0.00004 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00011 -0.00007 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00007 0.00000 0.00002 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00005 0.00004 0.00003 0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00003 0.00006 0.00003 -0.00003 0.00002 0.00008 0.00000 0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00002 -0.00012 -0.00002 0.00012 0.00014 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00004 0.00000 0.00004 0.00000 0.00007 0.00000 0.00000 0.00002 0.00001 0.00001 0.00005 0.00001 -0.00001 0.00001 0.00005 0.00000 0.00002 -0.00002 0.00005 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00013 -0.00009 0.00000 0.00005 -0.00005 0.00003 -0.00001 0.00001 0.00012 0.00002 -0.00013 0.00007 0.00007 -0.00012 0.00011 -0.00008 -0.00004 -0.00003 0.00000 0.00003 0.00000 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0.00012 0.00014 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00005 -0.00001 -0.00003 0.00033 0.00020 0.00030 0.00015 0.00002 0.00012 0.00048 0.00035 0.00044 0.00052 -0.00023 -0.00014 -0.00010 0.00017 0.00015 0.00001 0.00002 -0.00021 -0.00001 0.00017 0.00002 -0.00012 0.00000 0.00004 0.00027 0.00023 -0.00010 0.00001 -0.00007 -0.00006 0.00004 0.00001 -0.00002 0.00002 0.00002 0.00008 -0.00001 0.00004 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00023 0.00004 0.00003 0.00002 0.00005 -0.00003 -0.00048 -0.00002 0.00002 -0.00001 0.00001 -0.00020 0.00016 0.00002 0.00011 -0.00027 0.00002 -0.00002 0.00001 0.00003 -0.00082 0.00069 0.00033 0.00002 -0.00034 0.00011 0.00018 -0.00028 0.00021 -0.00016 -0.00005 -0.00005 0.00000 0.00004 0.00001 -0.00003 0.00002 0.00004 -0.00006 0.00001 -0.00015 0.00032 -0.00016 0.00007 0.00001 -0.00007 0.00003 0.00006 -0.00009 0.00003 -0.00001 -0.00001 -0.00005 0.00010 -0.00005 -0.00004 -0.00004 0.00008 -0.00005 -0.00003 0.00007 0.00018 0.00008 0.00029 0.00001 -0.00014 -0.00040 -0.00038 0.00000 0.00017 -0.00002 0.00014 0.00008 -0.00054 -0.00038 -0.00045 -0.00027 -0.00054 0.00067 -0.00157 0.00105 -0.00119 0.00116 0.00047 0.00081 0.00012 -0.00055 -0.00027 -0.00013 0.00015 -0.00226 -0.00081 -0.00001 0.00143 0.00206 0.00195 -0.00058 -0.00069 0.00295 0.00191 0.00129 0.00025 -0.00122 -0.00153 0.00059 0.00027 -0.00251 -0.00140 -0.00166 -0.00055 -0.00002 0.00052 -0.00094 -0.00039 0.00202 0.00220 0.00075 0.00093 0.00009 -0.00007 0.00021 0.00004 0.00083 0.00059 0.00113 0.00090 -0.00050 -0.00027 -0.00034 -0.00010 0.00037 0.00037 0.00021 0.00021 0.00012 -0.00002 -0.00010 -0.00025 0.00004 0.00002 -0.00027 -0.00029 -0.00006 0.00026 -0.00063 -0.00031 -0.00011 -0.00016 -0.00011 -0.00015 0.00020 0.00035 0.00035 0.00050 0.00005 -0.00027 0.00007 -0.00024 -0.00009 -0.00024 -0.00005 -0.00020 0.00008 -0.00018 0.00004 -0.00015 -0.00042 -0.00020 0.00047 0.00020 0.00042 0.00057 -0.00020 -0.00016 -0.00008 0.00025 0.00016 0.00003 0.00002 -0.00025 -0.00002 0.00018 0.00004 -0.00023 -0.00002 0.00016 0.00042 0.00027 -0.00009 0.00002 -0.00008 -0.00006 0.00004 0.00002 0.00001 0.00006 0.00002 0.00012 -0.00001 0.00011 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00029 0.00005 0.00002 0.00003 0.00010 -0.00003 -0.00045 -0.00004 0.00008 -0.00004 0.00002 -0.00022 0.00016 0.00000 0.00024 -0.00036 0.00003 0.00003 -0.00005 0.00005 -0.00083 0.00070 0.00044 0.00004 -0.00048 0.00018 0.00025 -0.00040 0.00033 -0.00024 -0.00009 -0.00008 0.00001 0.00007 0.00001 -0.00004 0.00003 0.00003 -0.00003 -0.00002 0.00002 0.00024 -0.00025 0.00009 0.00001 -0.00010 0.00004 0.00007 -0.00011 0.00005 -0.00002 -0.00004 -0.00009 0.00015 -0.00006 -0.00004 -0.00005 0.00010 -0.00007 -0.00003 0.00010 0.00031 0.00018 0.00040 -0.00003 -0.00027 -0.00055 -0.00050 -0.00003 0.00023 -0.00004 0.00020 0.00014 -0.00073 -0.00062 0.00001 0.00028 -0.00007 0.00063 -0.00178 0.00097 -0.00145 0.00105 0.00049 0.00074 0.00018 -0.00059 -0.00028 -0.00021 0.00010 -0.00209 -0.00086 0.00033 0.00156 0.00234 0.00213 -0.00050 -0.00072 0.00271 0.00194 0.00133 0.00056 -0.00094 -0.00175 0.00059 -0.00023 -0.00230 -0.00144 -0.00161 -0.00075 -0.00002 0.00050 -0.00077 -0.00024 0.00079 0.00091 -0.00017 -0.00005 0.00004 -0.00014 0.00025 0.00008 0.00057 0.00025 0.00136 0.00105 -0.00066 -0.00035 -0.00048 -0.00017 0.00047 0.00048 0.00030 0.00030 0.00020 -0.00001 -0.00011 -0.00031 0.00009 0.00008 -0.00026 -0.00027 -0.00010 0.00024 -0.00065 -0.00031 -0.00015 -0.00021 -0.00015 -0.00022 0.00026 0.00042 0.00047 0.00064 0.00007 -0.00027 0.00007 -0.00027 -0.00013 -0.00030 -0.00006 -0.00023 0.00041 0.00002 0.00033 0.00000 -0.00039 -0.00008 0.00094 0.00055 0.00087 2.67188 2.82678 2.42620 2.39414 2.36329 2.65571 2.69562 2.62797 2.68523 2.74248 2.70041 2.80912 2.71138 2.68582 2.79429 2.83265 2.85027 2.69948 2.67427 2.67503 2.62428 2.06291 2.64175 2.06104 2.66484 2.06867 2.66524 2.06869 2.70740 2.06504 2.06752 2.67772 2.06971 2.06961 2.89463 2.08593 2.08240 2.08993 2.08698 2.08381 2.01730 1.90006 2.24708 2.13604 1.88238 2.19853 2.20213 1.89641 2.08519 2.29732 1.87805 2.06262 2.34240 1.86765 2.22922 2.18143 2.15387 2.13126 1.99796 2.15159 2.11333 2.01716 2.11931 2.07281 2.09101 2.13345 2.06547 2.08404 2.07508 2.01383 2.19427 2.08926 2.05579 2.13795 2.14082 1.93116 2.21086 2.09996 2.06079 2.12244 2.10276 2.06018 2.12024 2.10323 2.07103 2.10892 2.10014 2.09434 2.08868 2.09393 2.09459 2.09467 2.09463 2.09381 2.09474 1.93991 1.89052 1.80694 1.93981 1.95842 1.92302 1.91320 1.94116 1.93259 1.88622 1.88657 1.90270 0.00484 3.12035 -1.50032 0.63553 2.67695 0.00338 3.12740 -3.13590 -0.01188 -0.01476 3.14033 3.12470 -0.00339 3.14046 -0.00026 0.00145 -3.13927 0.00941 -3.04429 -3.11457 0.11493 0.00271 -3.12430 3.12358 -0.00343 -0.01835 3.02042 3.02082 -0.22360 2.92612 -0.16541 -0.10396 3.08769 0.02020 -3.02213 -3.13800 0.10286 0.00273 -3.11828 -3.12091 0.04126 2.69819 -0.47077 -0.56350 2.55073 3.10848 -0.02168 -0.04748 3.10555 -2.97250 0.14564 0.12022 -3.04482 -0.01400 -3.13190 3.11604 -0.00186 3.13803 -0.00254 0.00768 -3.13289 -3.12451 0.01364 -0.00568 3.13246 0.00114 3.14086 -3.14142 -0.00170 -0.00028 -3.13578 3.11973 -0.01577 -0.00598 3.13745 3.13455 -0.00521 0.00743 -3.13599 -3.13060 0.00916 -0.00173 3.13379 -3.14141 -0.00589 -0.00158 -3.14134 3.13818 -0.00158 -3.07314 -0.98832 1.13012 1.10298 -3.09537 -0.97693 -1.05908 1.02575 -3.13900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000038 0.007858 0.001918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.013292e-06 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 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 11 12 12 13 14 14 15 15 17 17 18 18 19 19 20 21 21 22 23 23 23 24 24 24 16 23 10 11 16 6 8 14 7 10 9 11 9 15 16 12 13 13 17 18 19 25 20 26 21 27 22 28 20 29 30 22 31 32 24 33 34 35 36 37 1.4136 1.496 1.284 1.267 1.2505 1.4053 1.4264 1.3907 1.4211 1.4513 1.4289 1.4865 1.4349 1.4213 1.4786 1.4988 1.5082 1.4286 1.4152 1.4156 1.3887 1.0916 1.3979 1.0907 1.4101 1.0947 1.4103 1.0947 1.4326 1.0928 1.0941 1.417 1.0952 1.0952 1.5316 1.1038 1.1019 1.1059 1.1043 1.1027 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 16 6 6 8 5 5 7 6 6 9 5 5 9 7 7 8 2 2 6 3 3 7 10 10 13 11 11 12 5 5 19 8 8 20 1 1 4 12 12 21 13 13 22 14 14 20 15 15 19 17 17 22 18 18 21 1 1 1 24 24 33 23 23 23 35 35 36 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 8 14 14 7 10 10 9 11 11 9 15 15 8 16 16 6 12 12 7 13 13 13 17 17 12 18 18 19 25 25 20 26 26 4 9 9 21 27 27 22 28 28 20 29 29 19 30 30 22 31 31 21 32 32 24 33 34 33 34 34 35 36 37 36 37 37 115.6089 108.8677 128.7439 122.3883 107.8514 125.979 126.1633 108.6558 119.4587 131.6476 107.6031 118.1776 134.2126 107.0055 127.7722 124.9468 123.3824 122.11 114.502 123.2664 121.0705 115.5978 121.4087 118.7766 119.8114 122.2419 118.3423 119.4027 118.8928 115.3864 125.7208 119.7036 117.7896 122.4963 122.6592 110.6338 126.6877 120.3133 118.0741 121.6125 120.4769 118.0352 121.4876 120.503 118.6625 120.8344 120.3344 119.9887 119.6761 119.976 120.014 120.0099 120.0175 119.9684 120.014 111.1312 108.3086 103.5068 111.1445 112.2244 110.2125 109.6469 111.2217 110.7158 108.0747 108.0813 109.0086 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 23 23 16 16 16 8 8 14 14 6 6 14 14 6 6 8 8 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 15 15 5 5 9 9 7 7 8 8 2 2 6 6 3 3 7 7 10 10 17 17 10 10 13 13 11 11 12 12 5 5 25 25 8 8 26 26 12 12 27 27 13 13 28 28 14 14 29 29 17 17 31 31 1 1 1 33 33 33 34 34 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 16 16 23 23 23 6 6 6 6 8 8 8 8 14 14 14 14 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 4 9 24 33 34 7 10 7 10 9 15 9 15 19 25 19 25 9 11 9 11 2 12 2 12 8 16 8 16 3 13 3 13 7 16 7 16 20 26 20 26 1 4 1 4 13 17 13 17 12 18 12 18 11 18 11 18 21 27 21 27 22 28 22 28 20 29 20 29 19 30 19 30 22 31 22 31 21 32 21 32 15 30 15 30 18 32 18 32 35 36 37 35 36 37 35 36 0.3187 178.8185 -85.9625 36.397 153.382 0.1577 179.2891 -179.7292 -0.5979 -0.9061 179.8995 178.9895 -0.2049 179.9686 0.0007 0.0953 -179.8727 0.6587 -174.3752 -178.4706 6.4955 0.0212 -179.1311 178.997 -0.1553 -1.2068 172.9459 173.0041 -12.8432 167.7082 -9.3769 -5.9904 176.9245 1.2891 -173.0728 -179.7017 5.9364 0.1577 -178.6934 -178.771 2.3779 154.5499 -27.0251 -32.2761 146.1489 178.1007 -1.234 -2.735 177.9303 -170.3443 8.3299 6.8102 -174.5156 -0.764 -179.4246 178.5639 -0.0967 179.7687 -0.1726 0.4231 -179.5182 -179.0324 0.7821 -0.3195 179.495 0.0603 179.9533 -179.9754 -0.0824 -0.0104 -179.6808 178.7845 -0.8859 -0.3341 179.7748 179.605 -0.2861 0.4111 -179.7035 -179.3969 0.4885 -0.1029 179.5685 -179.9935 -0.3221 -0.0832 -179.9685 179.8079 -0.0773 -176.1016 -56.6275 64.7321 63.1965 -177.3294 -55.9698 -60.7349 58.7393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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2.583771 1.478590 5.107488 3.332691 5.489957 4.794628 4.999381 3.280698 0.000000 8.048002 2.866679 4.874360 7.105458 5.036063 3.780904 4.334090 6.079084 5.733737 2.508176 3.858829 1.415151 2.460387 5.579572 7.403097 6.895816 0.000000 7.068303 4.892063 2.843642 5.575672 5.654041 4.263074 3.826349 6.106957 5.143477 3.840402 2.511086 2.455675 1.415603 6.721810 7.526453 5.782337 2.827080 0.000000 5.356359 4.323293 7.021928 6.474754 2.393484 3.741004 4.634749 2.825758 4.229917 4.508365 6.070249 5.965251 6.585174 1.388740 2.455536 5.370180 6.968038 7.999993 0.000000 4.351486 5.378561 6.897981 5.808070 2.787899 4.178375 4.664564 2.437899 3.837968 5.272504 6.146697 6.613812 6.958362 2.449652 1.397943 4.658236 7.780006 8.357144 1.432639 0.000000 8.836640 4.276423 5.092348 7.621978 6.268251 4.931600 5.190485 7.176953 6.618799 3.810413 4.344594 2.450631 2.837192 6.928651 8.552396 7.606995 1.410143 2.448737 8.313441 9.046511 0.000000 8.405936 5.114874 4.251404 6.954578 6.526776 5.124633 4.986124 7.188539 6.370785 4.330836 3.817102 2.832403 2.453181 7.419262 8.605939 7.126469 2.448072 1.410319 8.766487 9.300696 1.416987 0.000000 1.495969 8.444253 5.270828 2.751001 5.736774 6.065123 5.022996 4.354732 3.758983 7.470688 5.661338 7.911441 7.160790 6.783041 4.287691 2.462567 9.319095 8.032002 6.726880 5.599680 9.994560 9.417724 0.000000 2.497158 9.069070 6.196539 3.320731 6.300510 6.742569 5.784090 4.909533 4.485191 8.154039 6.506265 8.658666 7.965319 7.241742 4.633380 3.237343 10.055743 8.852560 7.047140 5.837649 10.761693 10.217842 1.531620 0.000000 6.288377 2.221050 6.408620 6.765874 2.104092 2.740321 4.085101 3.417330 4.405652 2.798076 5.238398 4.289271 5.258440 1.091623 3.931679 5.837513 5.036250 6.610784 2.211427 3.475262 6.433767 7.112101 7.766844 8.254629 0.000000 2.359745 6.404623 5.964124 4.185355 3.422754 4.460942 4.242366 2.157544 2.931363 5.857479 5.584615 6.886174 6.773692 3.933634 1.090651 3.061582 8.234529 8.051583 3.461171 2.186780 9.306050 9.225212 3.447123 3.711331 5.020619 0.000000 8.623148 2.503987 5.827476 7.873062 5.175397 4.105559 4.944404 6.383481 6.271820 2.674525 4.727437 2.158489 3.440353 5.444689 7.611283 7.547265 1.094682 3.921426 6.814834 7.793173 2.192058 3.451181 9.965311 10.663770 4.718619 8.529797 0.000000 6.937224 5.845012 2.483415 5.253779 6.207648 4.874296 4.137494 6.433254 5.289237 4.708827 2.670683 3.436885 2.158484 7.389544 7.825758 5.652523 3.921497 1.094708 8.595702 8.792195 3.450900 2.190929 7.728621 8.567898 7.404593 8.217000 5.015603 0.000000 6.393460 4.772218 8.056333 7.559735 3.379053 4.647237 5.655850 3.918499 5.318887 5.203763 7.060086 6.696787 7.455557 2.139753 3.447288 6.457683 7.564027 8.861077 1.092767 2.202603 8.948780 9.526524 7.729751 7.993245 2.551248 4.374007 7.267301 9.521149 0.000000 4.865629 6.398604 7.873624 6.540561 3.881811 5.271787 5.706866 3.432098 4.771461 6.354366 7.184760 7.706677 8.041288 3.433414 2.163384 5.399547 8.861410 9.435214 2.191245 1.094091 10.136746 10.392829 5.935877 6.032465 4.385366 2.530942 8.843318 9.842898 2.534463 0.000000 9.922558 4.931238 6.163115 8.707226 7.200352 5.907604 6.259096 8.183820 7.686451 4.682849 5.439721 3.442386 3.932426 7.743651 9.537651 8.697174 2.175579 3.440569 9.131960 9.953773 1.095237 2.181696 11.089046 11.846509 7.143831 10.327073 2.531851 4.359134 9.689285 11.036257 0.000000 9.235125 6.186994 4.904163 7.652561 7.596656 6.192000 5.957128 8.201732 7.305298 5.425976 4.685715 3.927585 3.444001 8.511450 9.622571 7.942586 3.440019 2.175203 9.854545 10.360747 2.181696 1.095184 10.154286 10.959144 8.205272 10.197547 4.359990 2.529226 10.621098 11.450717 2.512594 0.000000 2.119844 8.669767 4.782097 2.419518 6.176138 6.262549 5.053137 4.884369 3.991481 7.592410 5.400101 7.824467 6.904626 7.347850 5.085036 2.567739 9.201840 7.609960 7.465722 6.449610 9.732773 9.017163 1.103803 2.187216 8.262758 4.367564 9.944713 7.173383 8.508197 6.889665 10.825612 9.664390 0.000000 2.054813 8.964100 5.989698 3.743480 6.199727 6.637474 5.687408 4.818421 4.405794 8.048243 6.371078 8.558730 7.858022 7.142939 4.557824 3.287131 9.965167 8.752620 6.960000 5.763595 10.675680 10.128740 1.101949 2.199294 8.151060 3.642572 10.575991 8.463508 7.908228 5.971172 11.766069 10.874924 1.809190 0.000000 3.449483 10.151829 6.968544 4.114261 7.395870 7.806971 6.792480 5.999918 5.526831 9.210460 7.406915 9.652462 8.881746 8.337523 5.690210 4.204381 11.044607 9.683993 8.108227 6.859848 11.688693 11.067163 2.169784 1.105926 9.355189 4.723107 11.690169 9.310275 9.033612 6.973049 12.775835 11.753183 2.544621 2.543656 0.000000 2.744208 9.018642 6.825251 4.021316 6.136798 6.794859 6.031316 4.746276 4.652772 8.226433 6.958162 8.906350 8.373428 6.900255 4.169573 3.659054 10.303004 9.380586 6.511571 5.213617 11.126660 10.709567 2.188586 1.104330 7.952936 3.172274 10.813293 9.207314 7.378318 5.249657 12.200168 11.519055 3.108631 2.554268 1.788982 0.000000 2.799771 8.751143 5.803794 2.850757 6.137912 6.452536 5.457915 4.837129 4.283735 7.804569 6.097519 8.224387 7.503673 7.138083 4.763483 3.047530 9.588083 8.339513 7.075013 5.987125 10.244647 9.681191 2.180990 1.102717 8.093588 4.004137 10.219804 8.048999 8.043568 6.296802 11.315495 10.398312 2.513349 3.110817 1.787752 1.796888 0.000000 0.3800464 0.1763152 0.1223891 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= 259 259 259 259 259 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 14535 NPrTT= 76009 LenC2= 12370 LenP2D= 39369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.57D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1085.68720805234 -1085.28766953332 0.399538519011 -1085.88320056738 -0.595531034059 -1085.97001329968 -0.086812732298 -1086.08059286410 -0.110579564419 -1086.10283350572 -0.022240641617 -1086.10446828925 -0.001634783534 -1086.10492590853 -0.000457619283 -1086.10497849484 -0.000052586303 -1086.10499391242 -0.000015417586 -1086.10505520363 -0.000061291206 -1086.10506293316 -0.000007729529 -1086.10505750674 0.000005426421 -1086.10506418822 -0.000006681486 -1086.10506441628 -0.000000228061 -1086.10506442253 -0.000000006251 -1086.10506442284 -0.000000000311 -1086.10506442288 -0.000000000031 -1086.10506442292 -0.000000000044 -1086.10506442 19 1.082130745873e+03 -6.409514619532e+03 2.303684419969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.22144617e-01 1.13255123e+00 -6.40878281e-02 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002268323 0.017240646 -0.014609384 -0.025041215 0.084333271 -0.003245107 0.020799320 -0.079815962 -0.016187620 -0.016498481 -0.054641869 0.042443727 -0.006249571 0.006701401 -0.000485174 -0.005115469 -0.001923815 -0.000002026 -0.008811492 0.001528529 0.005176787 0.003321456 -0.003602686 -0.001264456 0.003153678 0.002503760 -0.001600344 0.030610269 -0.072904014 0.001858515 -0.015330242 0.074541438 0.015012183 0.005291386 0.006839142 0.000019779 0.008235053 -0.003825931 -0.000666419 -0.015563003 -0.000325819 0.000319052 0.000721560 -0.021831971 0.001593867 0.007840297 0.041415399 -0.029625623 -0.008440490 0.009109341 0.000274864 -0.003166503 -0.012443122 0.000095082 0.009077297 0.008651322 -0.000338918 0.005807470 0.017994384 -0.000371594 -0.008918035 0.009711897 0.000775392 -0.002929782 -0.013339681 0.000802224 0.003449953 -0.002606118 -0.008927527 0.002842582 -0.004120069 0.010144092 0.005188523 -0.006094343 0.000123115 -0.001735854 0.002215164 -0.000216339 0.001769874 0.000566999 -0.000286502 0.001594049 0.000880929 -0.000419307 -0.002554663 0.001284747 -0.000071308 0.002474028 -0.000096569 -0.000181558 -0.003305657 0.000667685 0.000506963 -0.002371854 -0.002127093 0.000555380 0.002564094 -0.000843470 0.000408936 0.003325522 -0.006180848 0.002266974 0.004414820 -0.003867007 -0.001743648 0.002754408 0.005578478 -0.002202070 -0.001471651 -0.001174148 0.000067992 0.084333271 0.018537985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1086.12436711195 -1086.12440084801 -0.000033736054 -1086.12439121902 0.000009628993 -1086.12440192177 -0.000010702758 -1086.12440217877 -0.000000256992 -1086.12440225118 -0.000000072413 -1086.12440225658 -0.000000005406 -1086.12440225691 -0.000000000327 -1086.12440225688 0.000000000036 -1086.12440225695 -0.000000000078 -1086.12440226 10 1.080975626962e+03 -6.369120707719e+03 2.284252009372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802492 -18.760297 -18.759504 -18.756619 -14.108323 -10.031451 -10.000872 -10.000194 -9.982158 -9.970880 -9.962912 -9.955788 -9.943580 -9.942541 -9.942010 -9.940788 -9.939207 -9.935185 -9.933623 -9.926105 -9.925435 -9.921792 -9.921190 -9.895755 -1.001463 -0.965524 -0.953422 -0.944618 -0.925647 -0.809103 -0.796183 -0.771416 -0.738642 -0.707094 -0.700414 -0.698427 -0.681633 -0.632708 -0.631333 -0.609437 -0.584515 -0.573817 -0.560010 -0.535433 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8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13242 0.85927 0.94859 0.91112 1.02569 1.16180 1.22146 0.22299 0.38500 0.43160 1.13253 0.85916 0.97180 0.87993 1.31851 1.05369 0.99094 0.43549 0.23519 0.37612 1.13257 0.85909 0.98064 0.87139 1.34179 1.06583 0.94558 0.40738 0.21692 0.33545 1.13255 0.85911 0.97822 0.86548 1.25295 1.07757 1.03945 0.42131 0.24407 0.33854 1.15924 0.83090 0.83741 0.72406 0.99841 1.01407 1.06685 0.15157 0.10317 0.39592 1.17422 0.81380 0.74637 0.38723 0.86296 0.87768 0.88091 -0.01630 -0.04017 0.23140 1.17432 0.81364 0.74815 0.52170 0.91396 0.91120 0.78927 -0.10257 -0.13096 0.22635 1.17438 0.81375 0.76158 0.38718 0.86532 0.88401 0.82279 -0.12661 -0.09491 0.20634 1.17422 0.81381 0.73988 0.48271 0.90295 0.88792 0.84916 -0.07151 -0.05616 0.22886 1.17450 0.81365 0.77948 0.35958 0.92348 0.87005 0.71769 0.23334 0.04899 0.18771 1.17454 0.81362 0.78289 0.40046 0.92451 0.86274 0.70453 0.25342 0.10683 0.17662 1.17435 0.81373 0.75143 0.50053 0.92119 0.90715 0.77942 -0.09777 -0.32538 0.22363 1.17435 0.81373 0.75113 0.49720 0.90641 0.91988 0.77834 -0.05798 -0.26054 0.22109 1.17438 0.81412 0.76719 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0.24790 0.51618 0.26201 0.50698 0.27280 0.50938 0.27498 0.50806 0.23677 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 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.299932 -0.253356 -0.156619 -0.209241 -0.281604 0.081907 0.134940 0.306179 0.048150 -0.108474 -0.200168 0.351729 0.256386 -0.211224 -0.350615 0.145575 -0.377440 -0.380714 -0.216654 -0.195332 -0.233229 -0.231705 -0.259498 -0.664717 0.318824 0.289927 0.289218 0.291438 0.238488 0.244509 0.238443 0.239517 0.242446 0.221809 0.220221 0.215648 0.255169 0.00000 9.41178704e-01 1.19079646e+00 -1.21197448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3922 3.0267 -0.3081 3.8702 -98.9758 -136.7381 -141.4864 10.0886 -4.5930 0.4197 26.7577 -11.0047 -15.7530 10.0886 -4.5930 0.4197 -33.8178 61.6102 47.3375 38.3642 -50.3106 14.8556 -6.9529 -4.0681 4.8224 7.7876 -6274.0880 -3250.8978 -271.6035 60.8801 57.2092 258.3242 41.3672 213.0444 58.3555 -1565.5629 -1381.2939 -645.7181 29.8746 9.4768 -8.4819 0 -1086.1244023 8.241E-9 6.785E-5 19.8936911,-8.1817249,-11.7119661,7.5006297,-3.4147869,0.3120668 C01 [X(C19H13N1O4)] 0.9411787 1.1907965 -0.1211974 @ 0.000193836 -0.000034703 -0.000122738 -0.000027209 -0.000042072 -0.000011448 0.000046908 -0.000048201 0.000035032 -0.000061839 -0.000183997 0.000096879 0.000012551 0.000081183 -0.000007338 -0.000080242 -0.000178229 -0.000163660 -0.000155754 0.000040836 0.000199719 -0.000047397 -0.000063787 0.000088079 0.000139955 0.000143221 -0.000109108 0.000123473 0.000193356 0.000055657 0.000059841 0.000026394 -0.000111981 0.000032209 -0.000125912 -0.000019713 -0.000086521 0.000022202 0.000062429 0.000046928 -0.000000124 -0.000031477 -0.000030912 -0.000023746 0.000054225 -0.000105067 0.000110752 -0.000038248 0.000004826 -0.000014049 -0.000006646 0.000039629 0.000036089 0.000012759 -0.000017762 -0.000025132 -0.000003333 0.000039807 0.000004844 -0.000001160 -0.000001834 -0.000010847 -0.000001559 -0.000031996 0.000012122 -0.000013168 -0.000120587 0.000093760 0.000014635 0.000000800 0.000005356 0.000157990 -0.000017288 0.000008782 0.000006298 0.000000941 0.000010788 -0.000022841 -0.000002833 0.000006885 -0.000010797 -0.000006430 0.000002758 -0.000007999 -0.000004538 0.000002384 -0.000007889 -0.000012046 0.000003324 -0.000004481 0.000003257 0.000009832 -0.000003252 0.000008525 -0.000001132 0.000012649 0.000005153 -0.000016824 -0.000022019 0.000016953 -0.000046280 -0.000008045 0.000006459 -0.000006464 -0.000043720 0.000012922 0.000002362 -0.000007039 0.000015282 0.000004269 -0.000016693 306.2075999999998 AuxInfo=1/0/N:24,23,22,21,20,19,18,17,15,14,13,12,8,9,7,6,11,10,16,5,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:37OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s2s6;s3s7;s10;s11s12;s5;s8;s1s4s9;s12;s13;s14;s15s19;s17;s18s21;s1;s23;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000273769 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:24,23,22,21,20,19,18,17,15,14,13,12,8,9,7,6,11,10,16,5,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:37OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s2s6;s3s7;s10;s11s12;s5;s8;s1s4s9;s12;s13;s14;s15s19;s17;s18s21;s1;s23;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8735.inp" -scrdir="/scratch/" chk=000273769-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000273769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000072 0.061029 0.018365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.639305e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1917.7686331489 266 628 266 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:24,23,22,21,20,19,18,17,15,14,13,12,8,9,7,6,11,10,16,5,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:37OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s2s6;s3s7;s10;s11s12;s5;s8;s1s4s9;s12;s13;s14;s15s19;s17;s18s21;s1;s23;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.992529 0.000000 4.476757 5.553806 0.000000 2.338743 6.806160 2.954207 0.000000 4.257793 2.984028 4.696139 4.695902 0.000000 4.641573 2.409432 3.675767 4.450666 1.405259 0.000000 3.722629 3.728737 2.425090 3.143105 2.284428 1.421092 0.000000 2.887038 4.361014 4.465498 3.692691 1.426445 2.303468 2.302188 0.000000 2.378568 4.711802 3.133033 2.441144 2.309061 2.315246 1.428900 1.434922 0.000000 6.067307 1.283980 4.272598 5.659142 2.545034 1.451270 2.561185 3.710149 3.722193 0.000000 4.590006 4.297668 1.266965 3.382249 3.685356 2.511374 1.486506 3.766656 2.659801 3.014258 0.000000 6.633250 2.437344 3.711273 5.757956 3.828221 2.481244 2.919450 4.742658 4.322470 1.498752 2.571792 0.000000 6.040751 3.725549 2.419094 4.830933 4.240101 2.847555 2.534058 4.758644 3.927355 2.553154 1.508156 1.428554 0.000000 5.319507 2.970994 6.050618 6.008687 1.390652 2.520859 3.645706 2.468563 3.639936 3.129499 4.983263 4.601674 5.315829 0.000000 2.982563 5.395363 5.751198 4.446102 2.443256 3.630792 3.711704 1.421288 2.631227 4.957181 5.156856 6.106053 6.179579 2.843584 0.000000 1.413597 6.158596 3.246072 1.250466 3.735109 3.752556 2.610787 2.583771 1.478589 5.107487 3.332691 5.489956 4.794627 4.999381 3.280699 0.000000 8.048002 2.866678 4.874360 7.105457 5.036063 3.780903 4.334090 6.079083 5.733737 2.508176 3.858829 1.415151 2.460386 5.579572 7.403097 6.895815 0.000000 7.068303 4.892063 2.843642 5.575671 5.654040 4.263073 3.826349 6.106957 5.143476 3.840401 2.511086 2.455675 1.415603 6.721810 7.526453 5.782336 2.827080 0.000000 5.356359 4.323293 7.021929 6.474754 2.393484 3.741005 4.634749 2.825758 4.229917 4.508365 6.070249 5.965252 6.585174 1.388740 2.455536 5.370180 6.968037 7.999993 0.000000 4.351487 5.378561 6.897981 5.808070 2.787898 4.178375 4.664564 2.437898 3.837968 5.272503 6.146697 6.613811 6.958362 2.449651 1.397942 4.658236 7.780005 8.357144 1.432639 0.000000 8.836640 4.276423 5.092348 7.621978 6.268251 4.931600 5.190485 7.176953 6.618799 3.810413 4.344594 2.450631 2.837192 6.928651 8.552397 7.606994 1.410143 2.448737 8.313441 9.046510 0.000000 8.405936 5.114875 4.251404 6.954577 6.526776 5.124634 4.986124 7.188540 6.370785 4.330836 3.817102 2.832403 2.453181 7.419262 8.605940 7.126468 2.448072 1.410319 8.766488 9.300696 1.416987 0.000000 1.495970 8.444254 5.270828 2.751002 5.736774 6.065123 5.022996 4.354733 3.758983 7.470688 5.661338 7.911441 7.160790 6.783042 4.287692 2.462567 9.319095 8.032003 6.726881 5.599681 9.994561 9.417724 0.000000 2.497158 9.069070 6.196540 3.320731 6.300509 6.742569 5.784089 4.909533 4.485191 8.154039 6.506265 8.658665 7.965319 7.241743 4.633380 3.237344 10.055743 8.852560 7.047141 5.837649 10.761693 10.217843 1.531620 0.000000 6.288377 2.221050 6.408620 6.765873 2.104092 2.740321 4.085101 3.417330 4.405652 2.798076 5.238397 4.289271 5.258439 1.091623 3.931679 5.837512 5.036249 6.610783 2.211427 3.475262 6.433767 7.112101 7.766844 8.254628 0.000000 2.359745 6.404622 5.964125 4.185355 3.422753 4.460942 4.242366 2.157544 2.931363 5.857478 5.584614 6.886173 6.773692 3.933634 1.090651 3.061582 8.234528 8.051582 3.461170 2.186780 9.306049 9.225211 3.447123 3.711332 5.020618 0.000000 8.623148 2.503987 5.827477 7.873062 5.175398 4.105560 4.944405 6.383481 6.271820 2.674525 4.727438 2.158489 3.440353 5.444689 7.611283 7.547264 1.094683 3.921426 6.814834 7.793172 2.192058 3.451182 9.965312 10.663770 4.718619 8.529796 0.000000 6.937225 5.845013 2.483415 5.253779 6.207648 4.874296 4.137495 6.433255 5.289238 4.708827 2.670683 3.436885 2.158485 7.389545 7.825759 5.652523 3.921498 1.094708 8.595702 8.792195 3.450900 2.190929 7.728621 8.567898 7.404593 8.217000 5.015603 0.000000 6.393460 4.772218 8.056333 7.559735 3.379053 4.647237 5.655850 3.918499 5.318887 5.203764 7.060086 6.696787 7.455557 2.139752 3.447288 6.457683 7.564026 8.861077 1.092767 2.202602 8.948780 9.526524 7.729751 7.993245 2.551248 4.374006 7.267301 9.521149 0.000000 4.865630 6.398604 7.873624 6.540561 3.881811 5.271787 5.706866 3.432098 4.771462 6.354366 7.184760 7.706677 8.041288 3.433414 2.163384 5.399548 8.861409 9.435214 2.191245 1.094091 10.136746 10.392829 5.935878 6.032466 4.385366 2.530942 8.843318 9.842898 2.534462 0.000000 9.922559 4.931238 6.163115 8.707225 7.200352 5.907604 6.259096 8.183820 7.686451 4.682849 5.439721 3.442386 3.932426 7.743651 9.537652 8.697174 2.175579 3.440569 9.131960 9.953772 1.095237 2.181697 11.089046 11.846509 7.143830 10.327073 2.531851 4.359134 9.689285 11.036257 0.000000 9.235125 6.186994 4.904162 7.652561 7.596656 6.192000 5.957128 8.201732 7.305298 5.425977 4.685715 3.927584 3.444001 8.511450 9.622571 7.942586 3.440019 2.175203 9.854545 10.360747 2.181696 1.095184 10.154286 10.959144 8.205272 10.197547 4.359991 2.529226 10.621098 11.450718 2.512594 0.000000 2.119844 8.669767 4.782098 2.419519 6.176138 6.262548 5.053137 4.884370 3.991482 7.592410 5.400101 7.824467 6.904626 7.347850 5.085036 2.567740 9.201840 7.609961 7.465722 6.449610 9.732773 9.017164 1.103802 2.187216 8.262758 4.367565 9.944713 7.173384 8.508197 6.889665 10.825612 9.664391 0.000000 2.054813 8.964100 5.989698 3.743481 6.199726 6.637473 5.687407 4.818421 4.405794 8.048243 6.371078 8.558730 7.858022 7.142939 4.557824 3.287131 9.965166 8.752620 6.960000 5.763595 10.675680 10.128740 1.101949 2.199294 8.151059 3.642572 10.575991 8.463508 7.908228 5.971172 11.766069 10.874924 1.809189 0.000000 3.449482 10.151829 6.968544 4.114262 7.395869 7.806971 6.792480 5.999918 5.526831 9.210460 7.406915 9.652462 8.881746 8.337523 5.690210 4.204381 11.044607 9.683993 8.108227 6.859848 11.688694 11.067164 2.169783 1.105926 9.355189 4.723107 11.690169 9.310275 9.033611 6.973049 12.775836 11.753183 2.544621 2.543657 0.000000 2.744208 9.018642 6.825251 4.021316 6.136797 6.794858 6.031316 4.746276 4.652771 8.226432 6.958162 8.906350 8.373428 6.900255 4.169572 3.659054 10.303004 9.380586 6.511570 5.213617 11.126660 10.709567 2.188586 1.104330 7.952935 3.172274 10.813293 9.207314 7.378317 5.249657 12.200168 11.519055 3.108631 2.554268 1.788982 0.000000 2.799771 8.751143 5.803794 2.850758 6.137911 6.452535 5.457914 4.837129 4.283735 7.804569 6.097519 8.224386 7.503673 7.138083 4.763483 3.047531 9.588082 8.339513 7.075013 5.987124 10.244647 9.681191 2.180989 1.102718 8.093587 4.004137 10.219803 8.048999 8.043567 6.296802 11.315495 10.398312 2.513349 3.110817 1.787752 1.796888 0.000000 C19H13NO4 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 0 306.2075999999998 AuxInfo=1/0/N:24,23,22,21,20,19,18,17,15,14,13,12,8,9,7,6,11,10,16,5,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:37OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s2s6;s3s7;s10;s11s12;s5;s8;s1s4s9;s12;s13;s14;s15s19;s17;s18s21;s1;s23;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3800464 0.1763152 0.1223891 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= 14535 NPrTT= 76009 LenC2= 12370 LenP2D= 39369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.57D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1085.70422032683 -1085.68268680637 0.021533520468 -1085.44819273881 0.234494067558 -1083.95062174310 1.497570995704 -1083.95061573324 0.000006009866 -1083.12106498267 0.829550750566 -1083.78373947878 -0.662674496110 -1069.53268991265 14.251049566128 -1083.30756360045 -13.774873687798 -1085.95372529238 -2.646161691933 -1085.76117230324 0.192552989141 -1085.91980017767 -0.158627874430 -1086.10889970931 -0.189099531635 -1086.12258382572 -0.013684116415 -1086.12415588501 -0.001572059287 -1086.12431132732 -0.000155442305 -1086.12433532793 -0.000024000617 -1086.12434375806 -0.000008430124 -1086.12434609087 -0.000002332809 -1086.12434662215 -0.000000531282 -1086.12434697143 -0.000000349286 -1086.12434699453 -0.000000023092 -1086.12434700132 -0.000000006793 -1086.12434700192 -0.000000000603 -1086.12434700226 -0.000000000334 -1086.12434700227 -0.000000000010 -1086.12434700 26 1.080975858673e+03 -6.369120976684e+03 2.284252137859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234520 IEndB= 234520 NGot= 402653184 MDV= 402506327 LenX= 402506327 LenY= 402435130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 1.42D+03 2.05D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 4.13D+02 4.34D+00. 111 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.92D+00 1.08D-01. 111 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.19D-03 2.80D-03. 95 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 3.02D-07 3.68D-05. 23 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 3.11D-11 4.17D-07. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 5.15D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 564 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.615 30.098 291.251 -7.166 2.919 96.888 756.686 12.495 730.040 -29.742 8.505 159.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6505.200S 2018-03-13T00:51:02.000+01:00 -18.80248 -18.76030 -18.75950 -18.75661 -14.10832 -10.03144 -10.00087 -10.00019 -9.98215 -9.97088 -9.96291 -9.95579 -9.94357 -9.94254 -9.94200 -9.94079 -9.93921 -9.93519 -9.93362 -9.92611 -9.92544 -9.92179 -9.92119 -9.89576 -1.00146 -0.96552 -0.95342 -0.94462 -0.92564 -0.80910 -0.79618 -0.77141 -0.73864 -0.70709 -0.70041 -0.69843 -0.68163 -0.63271 -0.63133 -0.60944 -0.58451 -0.57382 -0.56001 -0.53543 -0.51088 -0.50336 -0.48746 -0.47407 -0.45577 -0.45120 -0.44237 -0.43935 -0.43211 -0.42394 -0.41749 -0.41400 -0.40034 -0.39271 -0.39177 -0.38558 -0.38349 -0.37334 -0.36596 -0.36164 -0.35812 -0.35424 -0.34866 -0.34143 -0.33232 -0.33015 -0.32609 -0.31506 -0.30880 -0.29446 -0.29341 -0.25411 -0.24875 -0.24365 -0.24221 -0.23135 -0.21817 -0.20749 -0.20585 -0.13756 -0.09962 -0.06950 -0.06477 -0.04992 -0.01107 0.00456 0.04946 0.05345 0.06855 0.07745 0.08812 0.09562 0.09701 0.10046 0.11223 0.11529 0.12263 0.12980 0.13557 0.14103 0.14432 0.14548 0.15115 0.15996 0.16318 0.17444 0.18128 0.18569 0.19135 0.19910 0.20090 0.20149 0.20467 0.21221 0.22114 0.22680 0.22938 0.24413 0.24615 0.25226 0.25413 0.26212 0.26627 0.27163 0.27384 0.28074 0.28078 0.28527 0.29091 0.29502 0.29822 0.30505 0.30767 0.31384 0.31737 0.32721 0.32868 0.33447 0.33714 0.34398 0.34781 0.35481 0.35637 0.35821 0.36752 0.36919 0.37416 0.37824 0.37960 0.38846 0.39716 0.39886 0.40452 0.41813 0.42756 0.43492 0.43867 0.44287 0.45222 0.46510 0.47649 0.48591 0.48703 0.49280 0.50293 0.51647 0.52182 0.52937 0.53234 0.54076 0.55440 0.56055 0.57331 0.58193 0.58568 0.60602 0.61564 0.62278 0.63070 0.64888 0.66013 0.66600 0.67979 0.70816 0.72370 0.75424 0.75977 0.77524 0.78433 0.80054 0.80612 0.82217 0.82718 0.83797 0.84700 0.86454 0.87296 0.88735 0.90287 0.90934 0.92707 0.93507 0.94339 0.95025 0.97072 0.97468 0.99688 1.00128 1.00866 1.02105 1.03471 1.04666 1.07530 1.07933 1.08199 1.08811 1.11489 1.12839 1.14269 1.15532 1.16143 1.17556 1.18720 1.19014 1.21909 1.23741 1.26218 1.28391 1.30518 1.30654 1.37324 1.42459 1.46807 1.48335 1.67614 1.69211 1.72972 1.76541 22.22608 22.39388 22.44790 22.47929 22.49641 22.51832 22.56477 22.57192 22.58868 22.59664 22.61411 22.63160 22.66027 22.69435 22.69957 22.71796 22.72982 22.77329 22.80235 31.47717 41.51154 41.54196 41.55936 41.56826 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 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.299974 -0.253300 -0.156676 -0.209266 -0.281334 0.081995 0.134692 0.306165 0.048146 -0.108613 -0.200002 0.351890 0.256269 -0.211377 -0.350643 0.145603 -0.377434 -0.380733 -0.216618 -0.195340 -0.233270 -0.231653 -0.259420 -0.664735 0.318829 0.289927 0.289198 0.291455 0.238489 0.244502 0.238471 0.239503 0.242436 0.221784 0.220222 0.215657 0.255153 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C C C C C C C C C C -0.299974 -0.253300 -0.156676 -0.209266 -0.281334 0.081995 0.134692 0.306165 0.048146 -0.108613 -0.200002 0.351890 0.256269 0.107452 -0.060716 0.145603 -0.088236 -0.089278 0.021871 0.049162 0.005200 0.007850 0.204800 0.026298 0.00000 8.69350402e-01 1.24976745e+00 -3.35842391e-02 3.77614876e+02 3.00983999e+01 2.91251468e+02 -7.16609941e+00 2.91874742e+00 9.68882630e+01 -8.5913 -3.1891 -0.0008 -0.0007 -0.0006 3.2529 24.1108 48.7174 50.4785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9776 48.7162 50.4744 54.7579 84.4689 111.6893 117.4401 134.6873 136.5035 166.2584 188.7121 210.0764 237.3839 267.1317 286.4959 304.7785 309.0628 318.3509 362.1991 377.8094 412.3303 418.8959 434.1113 448.3213 456.5577 475.3989 496.5948 565.6088 593.7434 612.5586 637.3214 658.7969 680.5181 704.4360 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