Gaussian 09 GINC-KIMIK2035 CBGUSER 000208749 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.22499999999974 0 1 AuxInfo=1/0/N:23,26,24,25,19,21,22,15,17,18,13,14,16,20,8,11,10,12,7,9,5,6,3,4,2,1/E:(3,4)(6,7)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:40OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;;;s1s7s8;s5s8;s5s7;s2s7;s8;s10;s11;s6s14;s12;s13s16;s15s17;s1;s20;s20;s2;s21;s22;s24s25;s13;s14;s15;s17;s18;s19;s21;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17183.inp" -scrdir="/scratch/" chk=000208749.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 000208749 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 16 16 16 16 14 14 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 10 11 12 13 13 14 14 15 15 16 17 17 18 19 20 20 21 21 22 22 23 23 23 24 24 25 25 26 9 20 12 23 6 6 10 11 16 9 11 12 9 10 13 14 15 17 18 27 16 28 19 29 18 19 30 31 32 21 22 24 33 25 34 35 36 37 26 38 26 39 40 1.3901 1.4055 1.3876 1.4539 1.2188 1.2193 1.3601 1.3609 1.4904 1.4035 1.4498 1.4485 1.4145 1.4343 1.4386 1.4488 1.4452 1.3693 1.3627 1.0943 1.3659 1.0991 1.3625 1.0928 1.4383 1.4315 1.0898 1.0948 1.092 1.396 1.403 1.3993 1.0863 1.3951 1.0862 1.0956 1.0926 1.0973 1.3982 1.0906 1.4013 1.0903 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 10 3 3 4 9 9 11 9 9 10 1 1 7 5 5 8 5 5 7 2 2 7 8 8 18 10 10 16 11 11 19 6 6 14 12 12 19 13 13 16 15 15 17 1 1 21 20 20 24 20 20 25 2 2 2 35 35 36 21 21 26 22 22 26 24 24 25 1 2 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 25 25 25 26 26 26 20 23 11 4 16 16 11 12 12 10 13 13 7 8 8 8 14 14 7 15 15 7 17 17 18 27 27 16 28 28 19 29 29 14 18 18 19 30 30 16 31 31 17 32 32 21 22 22 24 33 33 25 34 34 35 36 37 36 37 37 26 38 38 26 39 39 25 40 40 119.354 114.6063 119.1783 125.0637 117.5127 117.4236 116.5726 127.1139 116.3119 117.1633 123.3391 119.4974 123.6517 114.4905 121.6526 122.6152 118.3816 118.9946 122.6779 117.3994 119.9199 120.9889 116.579 122.3099 120.603 117.5911 121.8056 118.8244 118.5338 122.6417 120.4867 117.2498 122.2633 119.709 117.706 122.585 120.0706 120.2724 119.6568 119.4908 122.2017 118.3075 120.7473 121.1419 118.1023 124.1979 112.3352 123.3626 117.5292 121.7613 120.7044 117.6132 120.4499 121.9368 110.3189 109.7527 101.6725 112.0932 111.0593 111.4681 120.6754 119.3583 119.9663 120.5608 119.5713 119.8678 120.2572 119.9359 119.8067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 9 9 23 23 12 12 12 11 11 10 10 3 3 4 4 11 11 12 12 9 9 12 12 9 9 11 11 10 10 13 13 9 9 13 13 9 9 10 10 5 5 8 8 5 5 7 7 2 2 7 7 8 8 27 27 10 10 28 28 11 11 29 29 6 6 14 14 12 12 30 30 1 1 22 22 1 1 21 21 20 20 33 33 20 20 34 34 21 21 38 38 22 22 39 39 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 9 9 20 20 12 12 23 23 23 10 10 11 11 16 16 16 16 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 7 8 21 22 7 17 35 36 37 8 14 7 15 14 18 14 18 1 8 1 8 5 15 5 15 2 17 2 17 1 7 1 7 5 14 5 14 18 27 18 27 16 28 16 28 19 29 19 29 19 30 19 30 16 31 16 31 6 18 6 18 17 32 17 32 13 31 13 31 15 32 15 32 24 33 24 33 25 34 25 34 26 38 26 38 26 39 26 39 25 40 25 40 24 40 24 40 -70.0545 115.0845 -10.9341 172.6787 -76.6816 107.2464 63.1277 -60.8667 -178.9829 -1.9631 179.1161 -0.8875 178.4974 179.9023 -0.0514 -0.1105 179.9358 -178.4142 -3.9091 2.0645 176.5696 3.764 -175.606 -176.6619 3.9682 -0.3432 175.5 -179.8656 -4.0224 176.3321 1.3571 -3.8371 -178.8121 1.7503 -179.3353 -178.0873 0.8272 179.5485 -0.2491 -0.6245 179.5779 178.4854 -1.5212 -0.4753 179.5181 179.4519 -0.7226 -1.1455 178.68 177.17 -3.0088 1.1543 -179.0245 0.0603 -179.9163 179.8492 -0.1274 179.9569 -0.0918 -0.0362 179.9151 -1.9162 179.1641 178.2672 -0.6524 -179.7397 0.2378 0.3081 -179.7144 1.9562 -179.092 -177.8661 1.0856 -176.4983 4.3204 -0.5 -179.6813 176.7255 -3.1355 0.3031 -179.5578 0.4309 -179.6181 179.6213 -0.4277 -0.0325 179.9256 179.8263 -0.2156 -0.1857 179.949 179.8636 -0.0017 -0.0206 179.8449 -179.9785 -0.1131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 240 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 14485 LenP2D= 45930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.46D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00497 0.00867 0.01550 0.01583 0.01623 0.01642 0.01695 0.01742 0.01769 0.01838 0.01876 0.01907 0.01926 0.01967 0.01998 0.02014 0.02068 0.02070 0.02081 0.02089 0.02095 0.02101 0.02105 0.02107 0.02117 0.02128 0.02130 0.02170 0.02177 0.02287 0.02325 0.03114 0.04164 0.09723 0.10057 0.10639 0.15013 0.15661 0.15991 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16015 0.16042 0.16088 0.16806 0.18725 0.22006 0.22041 0.22120 0.22327 0.23425 0.23542 0.23858 0.24447 0.24887 0.24912 0.24985 0.24995 0.25002 0.25035 0.25185 0.25355 0.26126 0.27792 0.31663 0.32320 0.33804 0.33991 0.34231 0.34318 0.34343 0.34499 0.34577 0.34611 0.34761 0.34791 0.34849 0.35054 0.35264 0.35325 0.35990 0.36760 0.37380 0.38028 0.38292 0.38697 0.39606 0.40113 0.41354 0.41737 0.42260 0.42689 0.45020 0.45395 0.45757 0.46112 0.46704 0.47201 0.48545 0.49503 0.49604 0.50208 0.51126 0.51557 0.52493 0.53923 0.72175 0.94277 RFO step: Lambda=-2.19042206D-08. 1 2 0.00063539 0.00000031 0.00000028 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.66072 2.69706 2.66418 2.79429 2.44235 2.43788 2.58492 2.58839 2.80925 2.69273 2.78429 2.74212 2.68751 2.75252 2.71793 2.71260 2.71809 2.63454 2.62313 2.06563 2.62632 2.06414 2.62586 2.06580 2.71238 2.70696 2.06834 2.06419 2.06902 2.66492 2.66522 2.67048 2.06811 2.66642 2.06805 2.08851 2.09238 2.07894 2.67083 2.07013 2.67480 2.07013 2.06891 2.10804 2.01593 2.06321 2.16566 2.05168 2.06584 2.03178 2.19981 2.05153 2.05685 2.14127 2.08507 2.14465 2.02813 2.10766 2.14784 2.05874 2.07650 2.15756 2.03730 2.08830 2.12618 2.05065 2.10491 2.10767 2.06960 2.10588 2.07865 2.08211 2.12242 2.10453 2.04067 2.13797 2.07383 2.06616 2.14320 2.11554 2.05885 2.10879 2.07527 2.13231 2.07560 2.10022 2.10100 2.08187 2.14889 2.00961 2.12411 2.06982 2.11108 2.10227 2.07562 2.08509 2.12247 1.93740 1.92410 1.83573 1.92611 1.91759 1.92108 2.10768 2.07992 2.09558 2.10267 2.08397 2.09655 2.08645 2.09815 2.09858 -1.37050 1.85020 -0.09290 3.08447 -1.42465 1.77443 1.11103 -1.02874 -3.09910 -0.02646 3.13073 -0.00794 3.12652 3.14126 0.00049 -0.00047 -3.14124 -3.11459 -0.05561 0.03983 3.09881 0.04853 -3.08573 -3.10476 0.04417 -0.00813 3.07421 -3.13677 -0.05442 3.08974 0.02547 -0.05505 -3.11933 0.01814 -3.13921 -3.12036 0.00548 3.14058 0.00832 -0.00427 -3.13652 3.12335 -0.01581 -0.00329 3.14073 -3.13980 -0.00207 -0.00504 3.13269 3.11061 -0.03157 0.02577 -3.11641 0.00081 -3.13883 3.13288 -0.00677 -3.14090 -0.00017 -0.00180 3.13893 -0.02549 3.13121 3.12019 -0.00630 -3.14098 -0.00127 0.00148 3.14118 0.01555 -3.14098 -3.12544 0.00121 -3.11105 0.03566 -0.00753 3.13918 3.11357 -0.02601 0.00720 -3.13238 0.00285 -3.13912 3.13935 -0.00262 -0.00216 3.14148 3.13738 -0.00216 0.00198 3.14146 -3.13923 0.00026 -0.00233 3.14137 3.13720 -0.00229 -0.00001 0.00001 0.00002 -0.00001 -0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -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 0.00000 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 0.00001 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 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0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00003 -0.00003 -0.00007 0.00005 -0.00001 0.00001 0.00011 0.00004 -0.00003 -0.00001 0.00004 0.00004 -0.00006 0.00001 -0.00002 0.00000 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00009 -0.00004 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00001 0.00011 -0.00007 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00009 -0.00008 -0.00001 -0.00001 0.00004 -0.00002 0.00003 -0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00007 0.00018 -0.00011 0.00001 0.00007 -0.00008 -0.00009 -0.00004 0.00012 -0.00003 -0.00003 0.00006 -0.00008 -0.00003 0.00010 0.00001 -0.00009 0.00008 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00008 -0.00001 0.00009 -0.00007 -0.00008 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00081 0.00084 -0.00091 -0.00072 -0.00004 -0.00008 -0.00093 -0.00089 -0.00094 0.00006 -0.00026 0.00019 -0.00015 0.00000 0.00005 0.00005 0.00010 0.00009 0.00005 -0.00008 -0.00011 -0.00025 0.00010 -0.00010 0.00025 0.00004 0.00008 -0.00013 -0.00009 0.00015 0.00018 0.00005 0.00007 -0.00025 0.00008 -0.00015 0.00018 0.00003 0.00001 -0.00008 -0.00010 0.00015 0.00021 -0.00016 -0.00010 0.00006 0.00019 -0.00026 -0.00014 -0.00003 0.00009 -0.00007 0.00005 -0.00004 0.00002 -0.00002 0.00004 0.00008 0.00004 0.00003 -0.00002 0.00010 0.00015 -0.00003 0.00001 0.00002 -0.00004 0.00007 0.00001 0.00007 0.00002 -0.00006 -0.00010 0.00012 0.00005 -0.00008 -0.00015 -0.00011 -0.00013 0.00008 0.00005 0.00003 0.00002 0.00010 0.00008 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00003 2.66068 2.69708 2.66421 2.79426 2.44228 2.43793 2.58491 2.58839 2.80936 2.69277 2.78426 2.74210 2.68756 2.75256 2.71787 2.71261 2.71807 2.63454 2.62320 2.06562 2.62634 2.06412 2.62586 2.06581 2.71229 2.70693 2.06834 2.06417 2.06902 2.66494 2.66520 2.67046 2.06809 2.66643 2.06804 2.08851 2.09237 2.07894 2.67083 2.07013 2.67476 2.07013 2.06891 2.10815 2.01586 2.06322 2.16566 2.05169 2.06584 2.03177 2.19984 2.05151 2.05685 2.14122 2.08511 2.14474 2.02805 2.10765 2.14783 2.05878 2.07648 2.15759 2.03728 2.08829 2.12614 2.05066 2.10494 2.10768 2.06962 2.10585 2.07859 2.08229 2.12231 2.10454 2.04074 2.13790 2.07374 2.06612 2.14332 2.11551 2.05882 2.10885 2.07519 2.13229 2.07571 2.10023 2.10091 2.08195 2.14891 2.00962 2.12409 2.06982 2.11107 2.10228 2.07563 2.08511 2.12244 1.93748 1.92410 1.83582 1.92604 1.91750 1.92108 2.10769 2.07992 2.09558 2.10267 2.08397 2.09655 2.08644 2.09816 2.09858 -1.36969 1.85105 -0.09382 3.08374 -1.42469 1.77436 1.11010 -1.02964 -3.10004 -0.02640 3.13047 -0.00774 3.12637 3.14126 0.00054 -0.00042 -3.14114 -3.11450 -0.05556 0.03975 3.09869 0.04828 -3.08563 -3.10486 0.04442 -0.00809 3.07429 -3.13690 -0.05452 3.08990 0.02564 -0.05501 -3.11926 0.01789 -3.13913 -3.12050 0.00566 3.14061 0.00833 -0.00435 -3.13662 3.12350 -0.01560 -0.00345 3.14063 -3.13973 -0.00188 -0.00531 3.13255 3.11058 -0.03148 0.02570 -3.11636 0.00077 -3.13881 3.13285 -0.00673 -3.14082 -0.00014 -0.00177 3.13891 -0.02538 3.13136 3.12016 -0.00628 -3.14096 -0.00130 0.00154 3.14119 0.01561 -3.14096 -3.12549 0.00111 -3.11094 0.03571 -0.00762 3.13903 3.11346 -0.02614 0.00728 -3.13233 0.00289 -3.13911 3.13945 -0.00254 -0.00217 3.14147 3.13739 -0.00216 0.00200 3.14149 -3.13919 0.00030 -0.00236 3.14133 3.13717 -0.00232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.002991 0.000635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.692972e-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 R43 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 10 11 12 13 13 14 14 15 15 16 17 17 18 19 20 20 21 21 22 22 23 23 23 24 24 25 25 26 9 20 12 23 6 6 10 11 16 9 11 12 9 10 13 14 15 17 18 27 16 28 19 29 18 19 30 31 32 21 22 24 33 25 34 35 36 37 26 38 26 39 40 1.408 1.4272 1.4098 1.4787 1.2924 1.2901 1.3679 1.3697 1.4866 1.4249 1.4734 1.4511 1.4222 1.4566 1.4383 1.4354 1.4384 1.3941 1.3881 1.0931 1.3898 1.0923 1.3895 1.0932 1.4353 1.4325 1.0945 1.0923 1.0949 1.4102 1.4104 1.4132 1.0944 1.411 1.0944 1.1052 1.1072 1.1001 1.4133 1.0955 1.4154 1.0955 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 10 3 3 4 9 9 11 9 9 10 1 1 7 5 5 8 5 5 7 2 2 7 8 8 18 10 10 16 11 11 19 6 6 14 12 12 19 13 13 16 15 15 17 1 1 21 20 20 24 20 20 25 2 2 2 35 35 36 21 21 26 22 22 26 24 24 25 1 2 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 25 25 25 26 26 26 20 23 11 4 16 16 11 12 12 10 13 13 7 8 8 8 14 14 7 15 15 7 17 17 18 27 27 16 28 28 19 29 29 14 18 18 19 30 30 16 31 31 17 32 32 21 22 22 24 33 33 25 34 34 35 36 37 36 37 37 26 38 38 26 39 39 25 40 40 120.7816 115.5044 118.2135 124.0833 117.5526 118.3641 116.4123 126.04 117.5439 117.8488 122.6855 119.4655 122.8795 116.2031 120.7601 123.0621 117.9573 118.9747 123.6191 116.7289 119.6507 121.8212 117.4933 120.6026 120.7609 118.5791 120.6578 119.0979 119.2961 121.6058 120.5808 116.922 122.4968 118.8216 118.3823 122.7962 121.2117 117.9634 120.8249 118.9041 122.1726 118.9232 120.3338 120.3782 119.2824 123.1225 115.1423 121.7026 118.5921 120.9559 120.4514 118.9241 119.4671 121.6087 111.0048 110.2431 105.1796 110.3578 109.8696 110.07 120.7612 119.1707 120.0681 120.4739 119.4025 120.1235 119.5446 120.2152 120.2401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 9 9 23 23 12 12 12 11 11 10 10 3 3 4 4 11 11 12 12 9 9 12 12 9 9 11 11 10 10 13 13 9 9 13 13 9 9 10 10 5 5 8 8 5 5 7 7 2 2 7 7 8 8 27 27 10 10 28 28 11 11 29 29 6 6 14 14 12 12 30 30 1 1 22 22 1 1 21 21 20 20 33 33 20 20 34 34 21 21 38 38 22 22 39 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 9 9 20 20 12 12 23 23 23 10 10 11 11 16 16 16 16 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 7 8 21 22 7 17 35 36 37 8 14 7 15 14 18 14 18 1 8 1 8 5 15 5 15 2 17 2 17 1 7 1 7 5 14 5 14 18 27 18 27 16 28 16 28 19 29 19 29 19 30 19 30 16 31 16 31 6 18 6 18 17 32 17 32 13 31 13 31 15 32 15 32 24 33 24 33 25 34 25 34 26 38 26 38 26 39 26 39 25 40 25 40 24 40 24 -78.524 106.0089 -5.323 176.727 -81.6264 101.6675 63.6575 -58.9427 -177.5652 -1.5163 179.3777 -0.4547 179.1365 179.9807 0.0279 -0.0272 -179.9799 -178.4529 -3.1863 2.282 177.5486 2.7808 -176.7992 -177.8894 2.5306 -0.4658 176.1394 -179.7235 -3.1183 177.0293 1.4591 -3.1543 -178.7245 1.0393 -179.8633 -178.7832 0.3141 179.942 0.477 -0.2444 -179.7095 178.9548 -0.9061 -0.1888 179.9504 -179.8972 -0.1186 -0.2889 179.4897 178.2249 -1.8089 1.4766 -178.5572 0.0467 -179.8418 179.5006 -0.3879 -179.9605 -0.0099 -0.103 179.8476 -1.4602 179.4052 178.7739 -0.3607 -179.9647 -0.0726 0.0845 179.9766 0.8908 -179.9652 -179.0744 0.0696 -178.2503 2.0429 -0.4316 179.8616 178.3947 -1.4902 0.4127 -179.4722 0.1635 -179.8584 179.8718 -0.1501 -0.1235 179.9937 179.7588 -0.124 0.1132 179.9926 -179.8647 0.0146 -0.1336 179.987 179.7483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22499999999974 AuxInfo=1/0/N:23,26,24,25,19,21,22,15,17,18,13,14,16,20,8,11,10,12,7,9,5,6,3,4,2,1/E:(3,4)(6,7)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:40OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;;;s1s7s8;s5s8;s5s7;s2s7;s8;s10;s11;s6s14;s12;s13s16;s15s17;s1;s20;s20;s2;s21;s22;s24s25;s13;s14;s15;s17;s18;s19;s21;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.838635 0.000000 6.870691 9.350865 0.000000 7.276159 9.305890 2.163253 0.000000 4.201394 4.924920 5.936044 5.005739 0.000000 6.442007 8.703493 1.218838 1.219270 4.883613 0.000000 2.462603 2.468446 7.326688 6.984116 2.466754 6.520901 0.000000 2.358694 4.421261 4.952671 4.995446 2.451597 4.292912 2.460461 0.000000 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AuxInfo=1/0/N:23,26,24,25,19,21,22,15,17,18,13,14,16,20,8,11,10,12,7,9,5,6,3,4,2,1/E:(3,4)(6,7)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:40OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;;;s1s7s8;s5s8;s5s7;s2s7;s8;s10;s11;s6s14;s12;s13s16;s15s17;s1;s20;s20;s2;s21;s22;s24s25;s13;s14;s15;s17;s18;s19;s21;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.827430 0.000000 6.976907 9.449718 0.000000 7.389117 9.392008 2.281096 0.000000 4.274547 4.997568 6.009267 5.012045 0.000000 6.500967 8.746473 1.292434 1.290069 4.878978 0.000000 2.488211 2.500103 7.413049 7.037646 2.506333 6.540855 0.000000 2.402779 4.451694 5.023408 5.056594 2.483269 4.304004 2.475053 0.000000 1.407990 3.033142 6.424279 6.441260 2.869401 5.725511 1.424933 1.422171 0.000000 3.731744 5.233479 4.813903 4.205842 1.367883 3.795011 2.832258 1.456572 2.465669 0.000000 3.788313 3.813330 7.162218 6.347327 1.369715 6.109266 1.473380 2.810273 2.463551 2.349202 0.000000 3.043404 1.409823 8.836742 8.481700 3.783569 7.988119 1.451066 3.843397 2.563017 4.276750 2.500752 0.000000 2.821892 5.417747 4.156772 4.816466 3.771284 3.778680 3.807822 1.438265 2.510056 2.500241 4.246333 5.070527 0.000000 4.893823 6.649616 3.629447 2.770690 2.402636 2.476588 4.267618 2.491546 3.774629 1.435446 3.654092 5.711250 2.859429 0.000000 4.999585 4.264531 8.396947 7.323583 2.391065 7.267685 2.517248 4.248118 3.784489 3.645977 1.438353 2.856747 5.683257 4.792502 0.000000 5.050759 7.261096 2.378615 2.386719 3.666796 1.486592 5.088503 2.817544 4.238924 2.435640 4.784561 6.529784 2.431667 1.389790 6.041506 0.000000 4.432707 2.397068 9.803951 9.175217 4.212467 8.845639 2.471626 4.942622 3.810689 5.052282 2.844934 1.394137 6.272426 6.442346 2.448123 7.441934 0.000000 4.209576 6.754957 2.769181 3.672672 4.232844 2.509720 4.931774 2.457157 3.770331 2.865700 5.052479 6.287061 1.388098 2.480458 6.444074 1.435330 7.396408 0.000000 5.252059 3.727827 9.612651 8.665201 3.671462 8.533072 2.875426 5.111271 4.295812 4.803502 2.456286 2.462786 6.535204 6.060319 1.389545 7.237035 1.432463 7.468535 0.000000 1.427222 2.974593 7.721109 8.251159 5.189463 7.328184 3.291066 3.412835 2.464995 4.702210 4.614730 3.516860 3.664590 5.828363 5.696748 5.919724 4.827398 4.997930 5.779015 0.000000 2.495046 3.414955 7.909357 8.266130 5.120896 7.441168 3.462248 3.734758 2.920618 4.775667 4.559205 3.695751 4.132363 5.872470 5.513005 6.075290 4.798366 5.331552 5.604681 1.410214 0.000000 2.395112 3.619371 8.548130 9.333284 6.525127 8.314858 4.532244 4.597489 3.704473 5.971611 5.925627 4.529023 4.575940 7.031846 6.969141 6.961570 5.813552 5.865249 6.920392 1.410373 2.463384 0.000000 3.056134 1.478675 9.677546 9.765444 5.650248 9.057091 3.275247 4.861198 3.536189 5.748161 4.576953 2.443218 5.652866 7.100002 5.103301 7.594905 3.348842 6.984481 4.618935 3.511601 4.393305 3.774483 0.000000 3.761581 4.324200 8.910909 9.389367 6.441526 8.540556 4.795882 5.094154 4.331321 6.112665 5.860431 4.813005 5.332181 7.132693 6.687334 7.250851 5.773563 6.447803 6.642084 2.427581 1.413155 2.827984 5.307724 0.000000 3.697311 4.487168 9.477456 10.333386 7.596981 9.305200 5.611589 5.751636 4.890309 7.079006 6.968348 5.474532 5.680068 8.106207 7.921651 8.001880 6.635385 6.891875 7.776230 2.430037 2.834123 1.411009 4.812855 2.444158 0.000000 4.235521 4.794446 9.649838 10.365892 7.568570 9.413935 5.727202 5.964877 5.148986 7.146521 6.947795 5.600546 6.008254 8.157616 7.805762 8.136635 6.623415 7.154532 7.659743 2.811013 2.457151 2.453603 5.493773 1.413341 1.415441 0.000000 2.468789 5.274833 4.824799 5.790282 4.658125 4.667822 4.157409 2.183477 2.739467 3.483398 4.901843 5.218347 1.093082 3.952412 6.327576 3.433878 6.530314 2.160792 7.009141 3.135084 3.832085 3.780265 5.388755 4.911765 4.871878 5.360017 0.000000 5.864845 7.366354 3.985843 2.457758 2.623752 2.704621 4.897243 3.480993 4.650167 2.188163 3.989459 6.294622 3.951714 1.092294 4.874981 2.171582 6.834077 3.474456 6.230289 6.793750 6.743344 8.042149 7.863242 7.986449 9.100839 9.083675 5.044706 0.000000 5.926281 5.357603 8.442872 7.099527 2.561473 7.237052 3.488985 4.830007 4.627011 3.927003 2.165125 3.949377 6.224905 4.819278 1.093176 6.164869 3.456827 6.792136 2.181298 6.655104 6.403568 7.964931 6.163849 7.564321 8.914802 8.745135 6.990017 4.653571 0.000000 5.091585 2.574139 10.844817 10.264815 5.306898 9.912616 3.451122 5.920640 4.694271 6.124768 3.939418 2.138368 7.196091 7.525041 3.440849 8.494181 1.094521 8.377118 2.203797 5.320743 5.304749 6.123630 3.422282 6.098738 6.818214 6.811692 7.350459 7.928496 4.370135 0.000000 4.887780 7.578965 2.410738 3.975901 5.323448 2.693349 5.926225 3.462173 4.680400 3.956995 6.131049 7.234193 2.175937 3.448424 7.530548 2.184004 8.397760 1.092322 8.531853 5.557903 5.945213 6.234846 7.726195 6.932299 7.179936 7.499651 2.527158 4.349857 7.883418 9.349778 0.000000 6.325776 4.583988 10.550180 9.461422 4.550398 9.428130 3.969991 6.177418 5.390370 5.770044 3.452584 3.442294 7.607750 6.952633 2.160633 8.186799 2.187449 8.500338 1.094877 6.797178 6.558178 7.903055 5.439127 7.502300 8.693848 8.519851 8.101198 7.005549 2.530650 2.528879 9.573047 0.000000 2.765233 3.560949 7.505826 7.601729 4.284717 6.900885 2.957907 3.295209 2.623893 4.069500 3.788848 3.413222 3.938649 5.169975 4.710426 5.544289 4.381961 5.036245 4.947726 2.184976 1.094396 3.455491 4.700844 2.182274 3.928519 3.449110 3.935889 5.945492 5.517409 5.034028 5.778658 5.892166 0.000000 2.577676 3.889537 8.632402 9.514198 6.851869 8.458412 4.864752 4.828807 3.983604 6.242697 6.277937 4.858881 4.700970 7.267131 7.351082 7.127991 6.170617 5.969278 7.306212 2.169175 3.445077 1.094365 3.613856 3.922102 2.192536 3.454537 3.820795 8.299659 8.352986 6.461756 6.271953 8.298130 4.346461 0.000000 2.445477 2.139974 8.789193 8.993261 5.265556 8.230168 3.099983 4.175699 3.004612 5.156401 4.397972 2.770952 4.826917 6.421450 5.174334 6.797036 3.889524 6.124759 4.977094 3.253464 4.348022 3.546132 1.105193 5.408554 4.793246 5.601583 4.539577 7.242148 6.185468 4.211821 6.820688 5.899292 4.650097 3.208847 0.000000 3.997974 2.132007 10.285176 10.202355 5.906361 9.590025 3.696454 5.496508 4.230732 6.187825 4.773065 2.725714 6.401110 7.537155 5.049937 8.150943 3.224495 7.673879 4.418379 4.574870 5.374768 4.880195 1.107242 6.305503 5.893344 6.539513 6.247139 8.199849 6.059982 3.143828 8.464337 5.096888 5.560322 4.671676 1.816274 0.000000 3.518099 2.061230 10.350269 10.607475 6.635173 9.821467 4.204080 5.625441 4.298861 6.643951 5.572696 3.328786 6.252784 7.975922 6.104892 8.361943 4.184567 7.615183 5.539988 3.630411 4.560550 3.494610 1.100130 5.229595 4.340453 5.142842 5.818787 8.795095 7.181514 4.065255 8.264214 6.308505 5.083644 3.258224 1.805056 1.808951 0.000000 4.656536 5.014940 9.278079 9.632128 6.731330 8.867747 5.311625 5.662865 4.997452 6.501170 6.188220 5.334976 5.965728 7.460479 6.890103 7.642004 6.117211 6.971231 6.848955 3.419329 2.169366 3.923442 6.152173 1.095466 3.438954 2.179227 5.674512 8.225449 7.683949 6.430375 7.474012 7.625194 2.501784 5.017512 6.323812 7.086213 6.124192 0.000000 4.563981 5.264412 10.226951 11.219517 8.611838 10.143494 6.581686 6.689340 5.843232 8.058262 7.973730 6.369998 6.511103 9.057475 8.919496 8.874816 7.513782 7.688996 8.718319 3.422392 3.929580 2.169955 5.380581 3.438992 1.095467 2.181714 5.612117 10.075708 9.931650 7.609090 7.877749 9.617083 5.023975 2.522492 5.369467 6.425283 4.730832 4.347710 0.000000 5.330091 5.723806 10.509716 11.272283 8.565817 10.320085 6.754737 7.012596 6.224543 8.162451 7.940075 6.559862 7.014906 9.138353 8.733991 9.089610 7.492753 8.104137 8.530818 3.905835 3.447870 3.445182 6.434691 2.180271 2.182430 1.094823 6.354038 10.047214 9.657807 7.596341 8.390806 9.333827 4.352163 4.362398 6.614412 7.452457 5.990784 2.513170 2.516599 0.000000 0.2916154 0.1420845 0.1061242 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= 275 276 276 276 276 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 14437 LenP2D= 45521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.63D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 275 275 275 275 276 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1178.84157077121 -1179.00247930204 -0.160908530831 -1179.18454121327 -0.182061911229 -1176.37441707064 2.810124142627 -1178.87912388415 -2.504706813509 -1179.26882361298 -0.389699728826 -1179.29510738233 -0.026283769354 -1179.30049435241 -0.005386970076 -1179.30360671551 -0.003112363104 -1179.30378343789 -0.000176722379 -1179.30379260325 -0.000009165359 -1179.30384560847 -0.000053005215 -1179.30384494159 0.000000666881 -1179.30384620603 -0.000001264447 -1179.30384615616 0.000000049875 -1179.30384644820 -0.000000292037 -1179.30384646323 -0.000000015033 -1179.30384646500 -0.000000001770 -1179.30384646525 -0.000000000254 -1179.30384646528 -0.000000000025 -1179.30384647 20 1.175101894618e+03 -7.163418486399e+03 2.602594567643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.72825014e+00 9.51021554e-02 3.06786357e-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 8 8 8 8 7 7 6 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 1 0.002078034 -0.003075463 0.003628804 -0.005755828 0.005447779 -0.006517227 0.037860390 0.085183465 0.028921209 0.047783487 -0.078004945 -0.029594556 0.007759783 -0.009415434 -0.004051656 -0.072245411 -0.008420399 -0.000318097 -0.010598222 -0.010816760 -0.002431301 0.000888333 0.003653919 0.001153190 0.008737953 0.006661624 0.006269835 0.012450296 -0.005187929 -0.002686464 0.004470688 -0.008413995 -0.004143566 0.004605398 0.012007288 0.000176530 -0.024585466 0.000573092 0.001021189 -0.011808789 -0.020252205 -0.006604424 0.024684271 0.003656587 -0.000061128 -0.004337458 0.016030390 0.006070517 0.000074779 -0.017607205 -0.008176366 0.023156156 0.003915884 0.000328556 -0.022477370 -0.005942411 -0.000656748 -0.000287534 0.006005490 0.012072265 0.002093551 -0.002609842 -0.001441159 -0.001046990 0.000790353 -0.003996649 -0.008110767 0.010204878 -0.000765631 -0.000424045 -0.001149853 -0.009886087 -0.006609672 0.008254637 0.005661170 -0.006926136 0.006821272 -0.005745393 0.001699619 0.000083130 0.000240168 -0.001737624 0.003871422 0.001272896 0.001273521 0.000724829 0.000174586 -0.002682525 0.002738159 0.001047981 -0.000729233 -0.001046470 -0.000332764 0.000522490 -0.002571548 -0.000892715 0.003198745 -0.003251888 -0.001890855 0.001627442 -0.000458387 0.004737913 0.003022813 0.001314412 0.006142296 -0.002231574 -0.006356524 0.006592484 -0.000569624 0.001147765 0.008993858 -0.000142055 -0.000251347 -0.003272612 -0.001933341 0.002744078 0.001547981 -0.002748086 0.003002153 -0.002588032 0.085183465 0.015799868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1179.32535012339 -1179.32536134773 -0.000011224342 -1179.32536079947 0.000000548262 -1179.32536141248 -0.000000613005 -1179.32536145568 -0.000000043200 -1179.32536147665 -0.000000020969 -1179.32536148206 -0.000000005409 -1179.32536148267 -0.000000000610 -1179.32536148265 0.000000000019 -1179.32536148270 -0.000000000054 -1179.32536148 10 1.173781524689e+03 -7.101820813957e+03 2.572713351709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -18.824272 -18.802535 -18.801904 -18.791406 -14.212730 -14.020437 -10.008440 -9.987425 -9.984363 -9.983536 -9.974705 -9.972525 -9.957372 -9.953639 -9.952854 -9.943842 -9.940331 -9.939418 -9.934691 -9.930272 -9.925412 -9.920439 -9.920306 -9.919506 -9.918236 -9.913631 -1.111354 -1.008293 -0.968384 -0.956079 -0.894718 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80.066716 80.066787 105.851627 105.841702 105.838124 105.836865 1.173781524689D+03 PT8027.600S Thu Nov 9 17:58:41 2017 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 O O O O N N C 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 H -0.321725 -0.287291 -0.179800 -0.176241 0.001158 0.036577 0.098917 0.232824 0.208338 -0.082309 -0.108841 0.243976 -0.335734 -0.478468 -0.337561 0.382203 -0.385835 -0.398316 -0.193584 0.459443 -0.347739 -0.422286 -0.536689 -0.210430 -0.201253 -0.255996 0.275582 0.316163 0.274350 0.263663 0.286106 0.240525 0.263842 0.263988 0.248877 0.221499 0.242902 0.232497 0.233246 0.233422 0.00000 -14.02044 -10.00844 -9.98743 -9.98436 -9.98354 -9.97471 -9.97253 -9.95737 -9.95364 -9.95285 -9.94384 -9.94033 -9.93942 -9.93469 -9.93027 -9.92541 -9.92044 -9.92031 -9.91951 -9.91824 -9.91363 -1.11135 -1.00829 -0.96838 -0.95608 -0.89472 -0.81819 -0.79620 -0.78802 -0.76457 -0.72945 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-0.10828 0.18628 0.02116 -0.43750 -0.75216 0.38310 0.52334 0.36594 -0.25990 -0.11574 0.20109 0.01933 0.17626 0.20786 0.73937 -0.42468 -0.36035 0.40905 -0.32496 -0.08853 -0.47636 -0.13546 0.69706 -0.29432 -0.33957 0.72878 0.08994 -0.19857 -0.10122 0.22631 0.44597 -0.06639 0.55984 0.80047 0.14536 0.44269 -0.47935 -0.68579 -0.81111 1.15928 -0.41901 -1.36357 0.17469 -1.13851 -0.60295 -0.39720 2.08949 -0.02694 1.33423 0.39263 2.19678 -0.90279 -0.04472 -0.32421 -0.39590 0.52605 0.57722 1.62850 -1.20671 0.17084 0.10188 -0.03181 -0.07144 -0.03859 -0.06339 -0.01344 -0.02257 0.13269 0.05312 -0.01710 -0.01846 0.00923 -0.00202 -0.00150 -0.00934 -0.00218 -0.00976 0.00939 0.00640 -0.00711 0.00305 -0.05073 0.00708 0.00149 0.00241 0.00049 0.00468 -0.00059 -0.00176 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13223 0.85945 0.93142 0.92355 1.21318 1.08770 1.15828 0.36285 0.26900 0.39323 1.13232 0.85941 0.93906 0.92132 1.21279 1.21337 1.00443 0.38732 0.39004 0.23312 1.13277 0.85882 0.99187 0.92969 1.29426 0.95496 1.03535 0.40910 0.23909 0.35852 1.13276 0.85882 0.99215 0.92894 1.24242 1.01743 1.02541 0.38142 0.27071 0.34920 1.15978 0.83020 0.88744 0.78638 0.99451 1.04417 0.87695 0.00858 0.15418 0.26838 1.15967 0.83046 0.89486 0.64683 1.00491 0.94385 0.95845 0.17793 0.07943 0.27999 1.17430 0.81372 0.74766 0.47252 0.91405 0.89230 0.81501 -0.09754 -0.06136 0.19081 1.17430 0.81373 0.75134 0.47975 0.91512 0.90681 0.80311 -0.13803 -0.13797 0.17983 1.17441 0.81367 0.76650 0.34942 0.90758 0.83063 0.79377 -0.04253 0.05063 0.17495 1.17436 0.81375 0.76316 0.41304 0.92648 0.86451 0.79655 -0.07602 0.17211 0.20794 1.17440 0.81375 0.76548 0.42739 0.86750 0.90938 0.79497 0.12893 0.02139 0.19084 1.17443 0.81381 0.76647 0.35780 0.85383 0.84893 0.82822 0.00233 -0.00365 0.15334 1.17436 0.81397 0.75103 0.58224 0.93213 0.91103 0.77318 0.04345 0.14234 0.21885 1.17438 0.81389 0.75628 0.59807 0.93018 0.92702 0.75492 0.20235 0.12385 0.18658 1.17438 0.81399 0.75450 0.55977 0.93678 0.89656 0.78053 0.02594 0.17301 0.21869 1.17441 0.81393 0.76810 0.39071 0.77153 0.94685 0.84979 -0.07877 -0.21031 0.16915 1.17437 0.81400 0.75207 0.57225 0.94743 0.88464 0.78604 0.17797 0.05644 0.19607 1.17436 0.81402 0.75150 0.57942 0.93158 0.91486 0.77314 0.10864 0.14173 0.21021 1.17442 0.81411 0.75637 0.55024 0.92445 0.90876 0.77065 -0.02593 0.12177 0.21165 1.17450 0.81398 0.78070 0.29535 0.81137 0.81337 0.89106 0.06768 -0.00690 -0.09934 1.17432 0.81411 0.75156 0.51469 0.84945 0.89011 0.89703 0.20889 0.17554 0.06132 1.17433 0.81411 0.74920 0.54606 0.82864 0.86291 0.94134 0.17422 0.11795 0.19578 1.17439 0.81427 0.74752 0.69741 0.97656 0.96968 0.67687 0.20607 0.19664 0.06018 1.17443 0.81413 0.75699 0.52995 0.80672 0.85119 0.94172 0.13671 0.05503 0.14307 1.17443 0.81417 0.75748 0.51977 0.81499 0.86699 0.91864 0.19496 0.15837 -0.02242 1.17440 0.81419 0.75343 0.53272 0.82677 0.86979 0.91303 0.19751 0.15088 0.02033 0.51093 0.21346 0.50245 0.17733 0.51112 0.21353 0.51035 0.23193 0.50613 0.20520 0.51417 0.24595 0.51308 0.23282 0.51219 0.23465 0.51081 0.24660 0.51263 0.26836 0.51346 0.24582 0.51527 0.25506 0.51558 0.25387 0.51519 0.25324 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 O O O O N N C 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 H -0.330897 -0.293177 -0.204439 -0.199258 -0.010577 0.023623 0.138521 0.252005 0.180967 -0.055876 -0.094049 0.204495 -0.342584 -0.467518 -0.334150 0.404606 -0.361278 -0.399459 -0.206484 0.458231 -0.337031 -0.404563 -0.519585 -0.209947 -0.197364 -0.253058 0.275616 0.320220 0.275356 0.257717 0.288672 0.239878 0.254099 0.253159 0.242591 0.219018 0.240725 0.229677 0.230549 0.231570 0.00000 -2.94616392e+00 -1.63108405e-02 3.83280643e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4884 -0.0415 0.9742 7.5516 -181.8296 -136.2880 -140.2891 0.9440 -3.2602 1.1540 -29.0274 16.5142 12.5132 0.9440 -3.2602 1.1540 -298.6972 -10.5463 -7.9356 -71.3572 -7.3760 15.3013 -21.6745 15.8065 -14.7031 -3.1092 -10041.4288 -3800.8283 -830.9435 128.2763 -227.6915 210.4330 77.7240 -133.2850 -74.4374 -1858.3587 -1389.6084 -784.3468 -56.4198 9.0385 40.4481 0 -1179.3253615 3.431E-9 1.38E-5 -21.5811627,12.2779392,9.3032235,0.701867,-2.4238486,0.8579537 C01 [X(C20H14N2O4)] -2.9461639 -0.0163108 0.3832806 @ 0.000020993 -0.000002337 -0.000008901 -0.000015037 0.000011627 0.000004227 -0.000020010 -0.000040195 -0.000009833 0.000016217 -0.000029472 -0.000009946 -0.000000430 0.000009432 0.000002494 -0.000004411 0.000062378 0.000024555 -0.000005197 0.000000334 -0.000019357 0.000016142 0.000015000 0.000017769 -0.000020440 0.000006082 0.000014061 0.000000134 -0.000005072 -0.000033028 -0.000009611 -0.000006641 0.000033904 0.000020178 -0.000015609 -0.000008612 -0.000031894 -0.000017733 0.000000533 -0.000014831 -0.000033028 0.000002206 0.000010531 0.000012826 -0.000011747 -0.000006856 0.000015817 0.000012344 -0.000002516 -0.000016367 0.000003082 0.000046015 -0.000000063 -0.000006462 -0.000010779 0.000013024 0.000001079 -0.000009649 -0.000005187 0.000010646 -0.000000593 0.000002694 -0.000013036 0.000007328 -0.000007154 0.000006243 -0.000000068 -0.000005279 -0.000023760 0.000005337 -0.000003021 0.000003499 -0.000004705 0.000005954 -0.000015859 0.000000647 0.000006142 0.000011188 0.000002728 0.000000399 0.000000819 0.000015716 0.000011334 0.000003209 -0.000008199 -0.000006173 -0.000002620 0.000001250 0.000007332 -0.000003497 -0.000008198 -0.000002227 0.000003359 0.000008835 -0.000004049 -0.000000787 -0.000000022 0.000005856 0.000003048 -0.000002585 0.000001719 -0.000006157 -0.000005912 -0.000002556 0.000006650 0.000000399 0.000006737 -0.000001919 0.000005227 0.000004651 0.000007912 0.000000666 0.000002433 0.000002014 0.000001565 0.000000870 -0.000000839 0.000002033 -0.000000477 0.000001519 332.22499999999974 AuxInfo=1/0/N:23,26,24,25,19,21,22,15,17,18,13,14,16,20,8,11,10,12,7,9,5,6,3,4,2,1/E:(3,4)(6,7)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:40OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;;;s1s7s8;s5s8;s5s7;s2s7;s8;s10;s11;s6s14;s12;s13s16;s15s17;s1;s20;s20;s2;s21;s22;s24s25;s13;s14;s15;s17;s18;s19;s21;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000208749 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:23,26,24,25,19,21,22,15,17,18,13,14,16,20,8,11,10,12,7,9,5,6,3,4,2,1/E:(3,4)(6,7)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:40OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;;;s1s7s8;s5s8;s5s7;s2s7;s8;s10;s11;s6s14;s12;s13s16;s15s17;s1;s20;s20;s2;s21;s22;s24s25;s13;s14;s15;s17;s18;s19;s21;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18039.inp" -scrdir="/scratch/" chk=000208749-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 000208749 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 16 16 16 16 14 14 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 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 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 (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| 0.000104 0.000037 0.099482 0.026668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.121218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2176.0005991513 288 680 288 90 90 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 40 40 40 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 0 332.22499999999974 AuxInfo=1/0/N:23,26,24,25,19,21,22,15,17,18,13,14,16,20,8,11,10,12,7,9,5,6,3,4,2,1/E:(3,4)(6,7)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:40OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;;;s1s7s8;s5s8;s5s7;s2s7;s8;s10;s11;s6s14;s12;s13s16;s15s17;s1;s20;s20;s2;s21;s22;s24s25;s13;s14;s15;s17;s18;s19;s21;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.827430 0.000000 6.976907 9.449718 0.000000 7.389117 9.392009 2.281096 0.000000 4.274546 4.997568 6.009267 5.012045 0.000000 6.500967 8.746474 1.292434 1.290069 4.878978 0.000000 2.488211 2.500103 7.413050 7.037646 2.506332 6.540856 0.000000 2.402779 4.451695 5.023408 5.056594 2.483268 4.304004 2.475053 0.000000 1.407989 3.033143 6.424279 6.441260 2.869402 5.725511 1.424934 1.422171 0.000000 3.731743 5.233479 4.813903 4.205842 1.367883 3.795012 2.832258 1.456571 2.465669 0.000000 3.788313 3.813331 7.162219 6.347327 1.369714 6.109266 1.473381 2.810273 2.463552 2.349202 0.000000 3.043404 1.409823 8.836742 8.481700 3.783569 7.988120 1.451066 3.843398 2.563018 4.276750 2.500753 0.000000 2.821893 5.417748 4.156772 4.816466 3.771284 3.778680 3.807823 1.438265 2.510056 2.500241 4.246333 5.070527 0.000000 4.893822 6.649616 3.629447 2.770691 2.402636 2.476589 4.267618 2.491546 3.774629 1.435446 3.654092 5.711250 2.859428 0.000000 4.999584 4.264531 8.396947 7.323583 2.391065 7.267685 2.517247 4.248117 3.784490 3.645977 1.438353 2.856747 5.683257 4.792502 0.000000 5.050759 7.261096 2.378615 2.386719 3.666796 1.486592 5.088504 2.817544 4.238924 2.435640 4.784562 6.529785 2.431667 1.389790 6.041506 0.000000 4.432706 2.397068 9.803952 9.175218 4.212467 8.845639 2.471626 4.942622 3.810689 5.052282 2.844934 1.394137 6.272426 6.442346 2.448123 7.441934 0.000000 4.209576 6.754958 2.769181 3.672671 4.232845 2.509720 4.931775 2.457157 3.770331 2.865700 5.052479 6.287062 1.388099 2.480458 6.444074 1.435330 7.396409 0.000000 5.252059 3.727828 9.612652 8.665202 3.671462 8.533073 2.875426 5.111271 4.295813 4.803503 2.456287 2.462787 6.535205 6.060319 1.389545 7.237035 1.432463 7.468536 0.000000 1.427223 2.974593 7.721109 8.251159 5.189463 7.328185 3.291067 3.412836 2.464996 4.702210 4.614731 3.516860 3.664591 5.828363 5.696748 5.919724 4.827398 4.997931 5.779016 0.000000 2.495046 3.414955 7.909357 8.266130 5.120896 7.441168 3.462249 3.734758 2.920618 4.775667 4.559205 3.695750 4.132363 5.872469 5.513004 6.075290 4.798366 5.331552 5.604681 1.410214 0.000000 2.395112 3.619370 8.548130 9.333284 6.525126 8.314858 4.532244 4.597489 3.704473 5.971610 5.925627 4.529022 4.575941 7.031846 6.969141 6.961570 5.813552 5.865249 6.920392 1.410373 2.463383 0.000000 3.056133 1.478674 9.677546 9.765444 5.650247 9.057091 3.275246 4.861198 3.536189 5.748160 4.576952 2.443218 5.652866 7.100001 5.103300 7.594905 3.348841 6.984481 4.618935 3.511601 4.393304 3.774483 0.000000 3.761580 4.324200 8.910909 9.389367 6.441525 8.540556 4.795883 5.094153 4.331320 6.112664 5.860431 4.813004 5.332180 7.132692 6.687333 7.250851 5.773563 6.447803 6.642084 2.427581 1.413155 2.827983 5.307723 0.000000 3.697312 4.487168 9.477456 10.333386 7.596981 9.305200 5.611590 5.751636 4.890309 7.079006 6.968349 5.474532 5.680069 8.106207 7.921651 8.001880 6.635386 6.891875 7.776231 2.430037 2.834123 1.411010 4.812855 2.444158 0.000000 4.235520 4.794446 9.649838 10.365891 7.568569 9.413935 5.727202 5.964876 5.148985 7.146520 6.947795 5.600545 6.008253 8.157615 7.805761 8.136634 6.623415 7.154532 7.659743 2.811012 2.457151 2.453602 5.493772 1.413341 1.415441 0.000000 2.468790 5.274834 4.824799 5.790283 4.658126 4.667823 4.157410 2.183477 2.739466 3.483398 4.901843 5.218347 1.093082 3.952412 6.327577 3.433878 6.530314 2.160793 7.009141 3.135084 3.832085 3.780265 5.388754 4.911765 4.871878 5.360016 0.000000 5.864845 7.366354 3.985843 2.457758 2.623752 2.704621 4.897243 3.480993 4.650167 2.188163 3.989458 6.294622 3.951714 1.092294 4.874981 2.171582 6.834077 3.474456 6.230290 6.793750 6.743343 8.042149 7.863241 7.986448 9.100838 9.083674 5.044706 0.000000 5.926281 5.357604 8.442872 7.099528 2.561473 7.237053 3.488986 4.830007 4.627012 3.927004 2.165125 3.949377 6.224905 4.819278 1.093177 6.164870 3.456827 6.792137 2.181298 6.655105 6.403568 7.964931 6.163849 7.564321 8.914803 8.745134 6.990018 4.653572 0.000000 5.091585 2.574140 10.844817 10.264815 5.306897 9.912616 3.451121 5.920640 4.694271 6.124768 3.939418 2.138367 7.196092 7.525041 3.440849 8.494181 1.094520 8.377118 2.203796 5.320743 5.304749 6.123630 3.422283 6.098738 6.818215 6.811691 7.350459 7.928496 4.370134 0.000000 4.887780 7.578966 2.410738 3.975901 5.323448 2.693349 5.926226 3.462173 4.680400 3.956995 6.131049 7.234193 2.175937 3.448424 7.530548 2.184003 8.397760 1.092321 8.531854 5.557904 5.945213 6.234846 7.726195 6.932298 7.179936 7.499650 2.527158 4.349857 7.883418 9.349779 0.000000 6.325775 4.583988 10.550181 9.461423 4.550398 9.428131 3.969991 6.177418 5.390371 5.770045 3.452584 3.442295 7.607751 6.952634 2.160633 8.186800 2.187450 8.500339 1.094877 6.797179 6.558178 7.903055 5.439127 7.502301 8.693848 8.519851 8.101199 7.005549 2.530650 2.528879 9.573047 0.000000 2.765232 3.560950 7.505826 7.601729 4.284717 6.900885 2.957907 3.295208 2.623893 4.069499 3.788849 3.413222 3.938649 5.169975 4.710426 5.544289 4.381961 5.036246 4.947726 2.184975 1.094396 3.455491 4.700843 2.182273 3.928519 3.449110 3.935888 5.945492 5.517409 5.034029 5.778658 5.892167 0.000000 2.577676 3.889536 8.632402 9.514198 6.851869 8.458412 4.864751 4.828807 3.983603 6.242696 6.277937 4.858881 4.700970 7.267130 7.351081 7.127991 6.170616 5.969278 7.306212 2.169174 3.445077 1.094365 3.613856 3.922102 2.192537 3.454537 3.820794 8.299658 8.352986 6.461756 6.271954 8.298130 4.346460 0.000000 2.445477 2.139974 8.789194 8.993261 5.265556 8.230168 3.099983 4.175700 3.004612 5.156400 4.397972 2.770952 4.826918 6.421450 5.174334 6.797036 3.889524 6.124759 4.977095 3.253465 4.348022 3.546132 1.105193 5.408554 4.793246 5.601583 4.539577 7.242147 6.185468 4.211821 6.820688 5.899293 4.650097 3.208846 0.000000 3.997974 2.132006 10.285177 10.202356 5.906361 9.590026 3.696453 5.496509 4.230732 6.187825 4.773065 2.725714 6.401111 7.537155 5.049937 8.150943 3.224494 7.673880 4.418379 4.574870 5.374768 4.880195 1.107242 6.305503 5.893344 6.539513 6.247140 8.199850 6.059982 3.143828 8.464338 5.096888 5.560322 4.671676 1.816275 0.000000 3.518098 2.061230 10.350269 10.607475 6.635172 9.821467 4.204079 5.625441 4.298861 6.643950 5.572696 3.328785 6.252784 7.975922 6.104891 8.361942 4.184567 7.615184 5.539988 3.630411 4.560550 3.494610 1.100130 5.229595 4.340454 5.142842 5.818787 8.795094 7.181514 4.065255 8.264214 6.308505 5.083644 3.258224 1.805056 1.808951 0.000000 4.656536 5.014941 9.278079 9.632128 6.731330 8.867747 5.311626 5.662865 4.997452 6.501170 6.188221 5.334975 5.965728 7.460479 6.890102 7.642005 6.117212 6.971232 6.848955 3.419329 2.169366 3.923442 6.152173 1.095466 3.438954 2.179227 5.674512 8.225449 7.683950 6.430375 7.474012 7.625195 2.501785 5.017512 6.323812 7.086213 6.124192 0.000000 4.563981 5.264412 10.226951 11.219517 8.611837 10.143494 6.581687 6.689340 5.843231 8.058262 7.973730 6.369997 6.511103 9.057474 8.919495 8.874816 7.513781 7.688996 8.718320 3.422391 3.929580 2.169955 5.380581 3.438992 1.095467 2.181714 5.612117 10.075707 9.931650 7.609090 7.877749 9.617083 5.023975 2.522492 5.369467 6.425283 4.730832 4.347710 0.000000 5.330092 5.723806 10.509716 11.272284 8.565817 10.320086 6.754737 7.012596 6.224544 8.162451 7.940075 6.559862 7.014907 9.138352 8.733990 9.089611 7.492753 8.104138 8.530818 3.905835 3.447871 3.445182 6.434691 2.180272 2.182430 1.094824 6.354038 10.047214 9.657808 7.596342 8.390806 9.333828 4.352163 4.362399 6.614412 7.452457 5.990784 2.513170 2.516599 0.000000 C20H14N2O4 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 0 332.22499999999974 AuxInfo=1/0/N:23,26,24,25,19,21,22,15,17,18,13,14,16,20,8,11,10,12,7,9,5,6,3,4,2,1/E:(3,4)(6,7)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:40OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;;;s1s7s8;s5s8;s5s7;s2s7;s8;s10;s11;s6s14;s12;s13s16;s15s17;s1;s20;s20;s2;s21;s22;s24s25;s13;s14;s15;s17;s18;s19;s21;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2916154 0.1420845 0.1061242 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= 17020 NPrTT= 88998 LenC2= 14437 LenP2D= 45521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.63D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 274 275 275 275 276 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1178.85423186285 -1179.01258482253 -0.158352959688 -1179.21468581167 -0.202100989134 -1176.26129498961 2.953390822058 -1178.87840874404 -2.617113754435 -1179.27221715853 -0.393808414489 -1179.28933670997 -0.017119551437 -1179.32097198174 -0.031635271767 -1179.32497275592 -0.004000774184 -1179.32531229548 -0.000339539557 -1179.32533986631 -0.000027570828 -1179.32531899347 0.000020872838 -1179.32531672248 0.000002270984 -1179.32531973935 -0.000003016870 -1179.32531961863 0.000000120724 -1179.32531984549 -0.000000226855 -1179.32532001843 -0.000000172945 -1179.32532002564 -0.000000007210 -1179.32532002591 -0.000000000269 -1179.32532002587 0.000000000042 -1179.32532002597 -0.000000000103 -1179.32532003 21 1.173781745771e+03 -7.101821441749e+03 2.572713776801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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= 41616 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047184. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 1.31D+03 1.95D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 8.25D+02 8.35D+00. 120 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 3.22D+00 1.30D-01. 120 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 2.73D-03 4.15D-03. 104 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 5.88D-07 4.30D-05. 24 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 7.52D-11 6.09D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.20D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 611 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.033 -28.432 299.820 4.014 32.979 156.280 769.980 -82.090 715.700 17.530 143.289 323.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5298.200S Thu Nov 9 18:20:59 2017 -18.82426 -18.80253 -18.80190 -18.79142 -14.21273 -14.02043 -10.00843 -9.98742 -9.98437 -9.98353 -9.97470 -9.97252 -9.95737 -9.95363 -9.95286 -9.94384 -9.94032 -9.93941 -9.93468 -9.93027 -9.92541 -9.92044 -9.92030 -9.91951 -9.91824 -9.91363 -1.11135 -1.00829 -0.96839 -0.95608 -0.89471 -0.81819 -0.79620 -0.78801 -0.76457 -0.72945 -0.71666 -0.69611 -0.69097 -0.68275 -0.66495 -0.64065 -0.61293 -0.59716 -0.58043 -0.56445 -0.56069 -0.53394 -0.52010 -0.51174 -0.50597 -0.47835 -0.47051 -0.46904 -0.46230 -0.45429 -0.45013 -0.43581 -0.43388 -0.43086 -0.41891 -0.41812 -0.41291 -0.40762 -0.40173 -0.39487 -0.38923 -0.38395 -0.36516 -0.36283 -0.35551 -0.35104 -0.34893 -0.34232 -0.33239 -0.32331 -0.31741 -0.30160 -0.29843 -0.28735 -0.27047 -0.25911 -0.25869 -0.25369 -0.24056 -0.23958 -0.23782 -0.22762 -0.21675 -0.20854 -0.14699 -0.11898 -0.07241 -0.05761 -0.05024 -0.04028 -0.03315 -0.00700 0.03320 0.04181 0.05614 0.07010 0.08296 0.08725 0.09158 0.10347 0.10860 0.11469 0.12011 0.12417 0.12557 0.13109 0.13258 0.13633 0.14127 0.14539 0.14947 0.15151 0.15626 0.15945 0.16895 0.17770 0.18072 0.18727 0.19260 0.19758 0.20782 0.21101 0.21811 0.22418 0.22902 0.23280 0.23735 0.24793 0.25000 0.25751 0.26152 0.26950 0.27196 0.27413 0.28438 0.29070 0.29549 0.29595 0.30208 0.30696 0.30997 0.31933 0.32295 0.32695 0.32756 0.33586 0.34023 0.34210 0.34644 0.35491 0.35514 0.36142 0.36518 0.36693 0.36949 0.37241 0.37983 0.38570 0.38832 0.39231 0.39872 0.40465 0.40926 0.41385 0.41788 0.42195 0.42998 0.44381 0.45348 0.45424 0.46673 0.47255 0.47677 0.48530 0.49027 0.49870 0.50766 0.51536 0.53336 0.54060 0.54355 0.55083 0.55672 0.55797 0.57250 0.58056 0.59199 0.59608 0.60109 0.60532 0.61698 0.62378 0.63624 0.64552 0.64753 0.64912 0.67295 0.67581 0.68673 0.69472 0.69541 0.70399 0.73422 0.74368 0.76769 0.78322 0.79179 0.81159 0.82773 0.83485 0.85418 0.87865 0.88852 0.89493 0.90468 0.91212 0.91658 0.92450 0.93084 0.94974 0.96018 0.96328 0.97190 0.99247 1.00038 1.01845 1.01950 1.04999 1.06443 1.06990 1.08468 1.09158 1.11523 1.12047 1.12738 1.14332 1.16440 1.16882 1.19482 1.20025 1.21214 1.23498 1.24964 1.27378 1.29341 1.33240 1.37090 1.38305 1.43583 1.45469 1.49967 1.50988 1.54917 1.72040 1.75526 1.88185 22.23016 22.28727 22.42821 22.49080 22.51628 22.51798 22.54604 22.54857 22.55441 22.59163 22.60188 22.62025 22.64506 22.66607 22.67417 22.70418 22.73412 22.75068 22.75927 22.78027 31.34246 31.55554 41.44756 41.53716 41.55701 41.60726 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 O O O O N N C 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 H -0.330927 -0.293175 -0.204446 -0.199274 -0.010626 0.023609 0.138267 0.251948 0.181169 -0.055737 -0.093820 0.204493 -0.342703 -0.467630 -0.334227 0.404742 -0.361196 -0.399506 -0.206467 0.458185 -0.337277 -0.404325 -0.519579 -0.209923 -0.197389 -0.253030 0.275635 0.320257 0.275369 0.257695 0.288678 0.239867 0.254100 0.253146 0.242590 0.219008 0.240733 0.229655 0.230549 0.231561 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 25 26 O O O O N N C C C C C C C C C C C C C C C C C C C C -0.330927 -0.293175 -0.204446 -0.199274 -0.010626 0.023609 0.138267 0.251948 0.181169 -0.055737 -0.093820 0.204493 -0.067067 -0.147373 -0.058858 0.404742 -0.103501 -0.110828 0.033400 0.458185 -0.083177 -0.151179 0.182752 0.019733 0.033160 -0.021469 0.00000 -2.92018413e+00 2.85391809e-01 -4.67138086e-01 3.80032754e+02 -2.84320369e+01 2.99819850e+02 4.01439297e+00 3.29785933e+01 1.56279762e+02 -7.1225 -5.1596 -0.0007 -0.0005 0.0003 1.0174 12.9349 33.6178 40.0669 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7024 33.5974 40.0262 47.2252 53.0494 87.2815 100.2114 109.3020 130.6776 153.8180 166.0277 181.8236 194.7018 217.9534 253.8563 264.6234 290.5351 315.7787 325.7296 337.6160 395.5490 409.8254 418.9680 439.2211 481.9418 490.1313 498.4061 504.3500 514.7427 524.8608 569.0816 578.4070 584.0183 612.3705 637.8307 652.1481 673.3089 678.9808 688.6638 710.0878 738.4282 748.1765 756.0288 766.9135 785.1961 795.3755 827.9265 829.1186 853.8128 886.2966 898.2678 906.5967 918.9222 944.4986 946.0772 965.8775 986.0497 987.2245 990.5072 999.9316 1017.3261 1025.0109 1045.3366 1060.8677 1075.3076 1079.6340 1107.3817 1139.6555 1148.9067 1163.0909 1165.2061 1171.9057 1188.4910 1205.8754 1209.5084 1239.2270 1253.2598 1292.2251 1310.1738 1313.6222 1336.1980 1361.3658 1374.6754 1388.5289 1396.7930 1426.3872 1432.8900 1444.0693 1453.4881 1457.6200 1461.0384 1470.6295 1473.3122 1534.5005 1546.4153 1556.2889 1599.0061 1600.8270 1609.4036 1626.7553 2967.9377 3065.4454 3124.7098 3133.0033 3140.6972 3146.1792 3155.0331 3162.2434 3166.2432 3170.0437 3173.8135 3181.2768 3191.4860 3193.6463 6.1379 5.0474 4.0875 10.3401 6.4510 5.2701 5.3374 3.5040 3.7974 1.3796 3.1310 4.3149 4.9619 6.3354 6.4957 5.8474 9.7210 6.4620 5.4469 6.6002 7.6905 2.9119 5.8745 3.6630 3.4927 5.9366 4.3557 6.3187 5.9153 7.3773 5.6924 7.3143 6.5750 6.5903 5.2921 6.3375 7.7682 5.1461 2.2956 6.7852 2.8774 4.3770 1.7048 9.8578 2.9015 3.8872 1.2630 2.1860 1.8867 5.7665 1.4210 4.9553 1.6060 4.6968 1.6089 1.3665 4.8775 1.3835 1.3337 1.3128 2.7342 3.4257 3.3653 2.2139 2.1833 1.5097 1.2381 1.5294 1.3190 1.4524 1.3129 1.1524 1.8636 2.6901 4.2719 2.0819 2.5440 6.2849 1.4562 3.2182 2.2350 5.8714 6.2362 9.1783 4.8470 2.0238 2.4291 2.2890 2.5704 1.1556 2.8412 1.0985 2.0870 8.3806 8.0955 8.7139 6.4196 6.5860 6.8017 7.2892 1.0317 1.1035 1.1016 1.0849 1.0887 1.0874 1.0924 1.0965 1.0925 1.0886 1.1015 1.0988 1.0932 1.0964 0.0006 0.0034 0.0039 0.0136 0.0107 0.0237 0.0316 0.0247 0.0382 0.0192 0.0508 0.0840 0.1108 0.1773 0.2466 0.2413 0.4835 0.3796 0.3405 0.4433 0.7089 0.2882 0.6075 0.4163 0.4780 0.8403 0.6375 0.9470 0.9234 1.1974 1.0862 1.4418 1.3213 1.4561 1.2685 1.5880 2.0749 1.3978 0.6415 2.0158 0.9244 1.4436 0.5741 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