Gaussian 09 GINC-KIMIK2030 CBGUSER 000191792 EM64L-G09RevD.01 19-Oct-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 294.15889999999985 0 1 AuxInfo=1/0/N:20,17,16,19,14,18,13,12,15,21,11,22,9,10,7,8,6,4,3,2,5,1/CRV:2.3,4.3,6.3,9.3,10.3,12.3,16.2,21.1/rA:39OOOOO1NNN2NNCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s6s7;s4s14;s6;s15;s17s18;s9s19;s5s8s18;s7s8s10;s11;s12;s13;s14;s16;s16;s17;s2;s3;s7;s20;s20;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20589.inp" -scrdir="/scratch/" chk=000191792.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 000191792 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 11 14 12 30 13 31 16 35 21 11 15 17 15 22 32 21 22 20 36 37 22 38 39 12 23 13 24 14 25 16 26 18 27 28 19 29 19 21 20 33 34 1.4281 1.4548 1.4127 1.0047 1.4336 0.9843 1.4292 0.9805 1.2093 1.4796 1.3967 1.4261 1.4075 1.4411 1.0197 1.4469 1.3134 1.4963 1.0169 1.0172 1.417 1.0227 1.0133 1.5639 1.119 1.5542 1.1127 1.542 1.1106 1.5384 1.1129 1.4098 1.1037 1.1102 1.3867 1.0756 1.4359 1.4613 1.4902 1.1203 1.117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 11 12 13 16 11 11 15 15 15 22 21 20 20 36 22 22 38 1 1 1 6 6 12 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 16 6 6 7 4 4 4 14 14 27 6 6 19 15 15 19 17 17 18 9 9 9 19 19 33 5 5 8 7 7 8 1 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 14 30 31 35 15 17 17 22 32 32 22 36 37 37 38 39 39 6 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 16 26 16 26 26 7 18 18 14 27 28 27 28 28 19 29 29 19 21 21 18 20 20 19 33 34 33 34 34 8 18 18 8 10 10 111.1691 110.0036 110.1318 110.6675 126.1942 126.3617 107.4345 114.0368 120.7158 122.084 123.3058 109.5946 109.8864 106.6176 113.6043 116.6584 111.6962 108.1766 108.155 105.0974 111.3699 110.3117 113.3897 108.9755 112.1983 104.4695 104.9823 113.5759 112.7651 107.1984 106.8439 110.6416 105.4887 113.7152 112.5227 107.4051 107.98 103.4935 112.0806 111.983 113.2806 128.0761 108.9556 122.9227 108.7817 111.3991 103.8335 111.6915 112.2696 108.6197 108.6552 121.3486 129.9865 107.0482 121.0661 131.8846 107.8999 127.2432 124.8548 109.8439 113.6742 107.9098 109.5061 109.5245 106.2566 119.6812 126.6312 113.6814 124.6527 114.1298 121.1962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 14 11 11 11 30 30 30 31 31 31 35 35 35 15 15 15 17 17 17 11 11 17 17 11 11 15 15 22 22 32 32 15 15 32 32 22 22 21 21 36 36 36 37 37 37 38 38 39 39 1 1 1 6 6 6 23 23 23 2 2 2 11 11 11 24 24 24 3 3 3 12 12 12 25 25 25 1 1 1 13 13 13 26 26 26 6 6 7 7 6 6 29 29 15 15 21 21 15 15 19 19 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 11 11 11 14 14 14 12 12 12 13 13 13 16 16 16 11 11 11 11 11 11 15 15 15 15 17 17 17 17 15 15 15 15 22 22 22 22 21 21 22 22 20 20 20 20 20 20 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 6 12 23 13 16 26 11 13 24 12 14 25 14 27 28 1 12 23 1 12 23 7 18 7 18 19 29 19 29 6 18 6 18 8 10 8 10 5 18 7 10 19 33 34 19 33 34 7 8 7 8 2 13 24 2 13 24 2 13 24 3 14 25 3 14 25 3 14 25 1 16 26 1 16 26 1 16 26 4 27 28 4 27 28 4 27 28 19 21 19 21 18 20 18 20 17 20 17 20 5 8 5 8 9 33 34 9 33 34 -108.0121 12.7372 134.1486 -17.6561 103.402 -136.2535 -82.5879 33.2338 155.708 100.6133 -146.694 -23.8929 -80.1285 43.415 160.1373 177.192 58.465 -68.3613 -4.0853 -122.8124 110.3614 -2.6666 179.7622 178.4116 0.8404 -179.6588 -0.6847 -0.7393 178.2348 177.8893 -4.8474 17.5874 -165.1494 6.9912 -171.3399 166.9917 -11.3394 -178.4527 2.3931 -6.0472 172.1722 176.0908 53.0094 -64.5664 59.2458 -63.8357 178.5886 -176.5885 5.0164 -44.459 137.1459 117.6881 -2.6834 -126.314 -123.5719 116.0566 -7.574 1.5537 -118.8178 117.5516 -12.0483 -125.6598 110.5691 106.165 -7.4464 -131.2176 -129.6877 116.7009 -7.0703 -98.8325 142.7256 14.1375 15.0257 -103.4162 127.9957 139.5475 21.1057 -107.4825 -173.1265 63.5047 -58.7854 -55.0256 -178.3944 59.3155 72.8761 -50.4926 -172.7828 -0.6254 179.7033 -178.3478 1.9809 0.3536 179.8514 -178.503 0.9949 0.1606 -179.3522 179.7825 0.2696 -179.4904 -0.4061 0.9317 -179.984 49.1376 174.6386 -69.2119 -131.4447 -5.9437 110.2058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 12137 LenP2D= 38662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00187 0.00245 0.00303 0.00442 0.00446 0.00771 0.01090 0.01115 0.01228 0.01308 0.01435 0.01463 0.01476 0.01526 0.01637 0.01718 0.01850 0.01932 0.02838 0.03107 0.03254 0.03375 0.03759 0.04354 0.04706 0.04976 0.04998 0.05139 0.05291 0.05656 0.05822 0.05956 0.06243 0.06516 0.06648 0.06830 0.07505 0.07643 0.08683 0.09870 0.10975 0.11485 0.13274 0.13874 0.14564 0.15518 0.15716 0.15958 0.15984 0.16017 0.16024 0.16081 0.16245 0.16665 0.16727 0.18137 0.19279 0.21346 0.21902 0.22510 0.23248 0.23946 0.24192 0.24855 0.24931 0.25019 0.25104 0.25176 0.25395 0.27408 0.28634 0.30689 0.31558 0.31676 0.31837 0.32214 0.32294 0.32525 0.32556 0.32756 0.32977 0.33286 0.33541 0.35464 0.35697 0.36510 0.36607 0.36911 0.37946 0.38469 0.39155 0.40594 0.41078 0.41801 0.42432 0.43495 0.43962 0.44095 0.44471 0.44663 0.44883 0.45024 0.45710 0.46904 0.47649 0.50433 0.51274 0.58674 0.60672 0.91607 RFO step: Lambda=-7.39928419D-08. 1 2 3 0.00191682 0.00000195 0.00000000 0.00000112 0.00000043 0.00000043 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.77031 2.81947 2.75497 1.89024 2.79119 1.86514 2.78131 1.86936 2.40167 2.76959 2.62753 2.69696 2.63151 2.65401 1.95567 2.70610 2.50990 2.80246 1.93659 1.93910 2.61963 1.92088 1.92006 2.95171 2.10090 2.92887 2.08250 2.91299 2.08703 2.91428 2.09148 2.65484 2.09066 2.08407 2.63156 2.04843 2.74250 2.78132 2.85506 2.10180 2.09377 1.91043 1.84535 1.93356 1.91578 2.19172 2.19988 1.87651 2.01891 2.10848 2.15540 2.12325 1.97892 1.96914 1.94709 2.02759 2.15087 2.10301 1.89418 1.84389 1.90498 1.97936 1.92782 1.91067 1.97501 1.95110 1.87827 1.79729 1.91910 1.94365 1.81237 1.97597 1.93084 1.81358 1.97831 1.94675 1.86888 1.88874 1.88124 1.96128 1.93459 1.92587 2.22883 1.91191 2.14241 1.91607 1.96384 1.84588 1.91085 1.93645 1.89013 1.89840 2.10959 2.27517 1.86502 2.08802 2.33011 1.87253 2.20905 2.20160 1.94047 2.00657 1.87895 1.88863 1.90324 1.84148 2.11288 2.16012 2.01018 2.18344 2.01971 2.08003 -2.46132 -0.33308 1.71990 -0.02097 2.09706 -2.10328 -1.53184 0.48795 2.62746 2.84634 -1.48156 0.71824 -1.50794 0.62481 2.68507 2.98461 0.94136 -1.21084 -0.36627 -2.40952 1.72147 -0.15807 2.99216 -3.12258 0.02765 -2.98848 0.15931 -0.02502 3.12276 -3.11304 0.01888 -0.00106 3.13086 -0.00901 3.13502 -3.12011 0.02393 3.13862 0.00047 -0.00034 3.13874 -2.89685 1.23302 -0.81323 1.15145 -1.00186 -3.04812 -3.13772 0.00616 -0.05878 3.08510 2.65918 0.54982 -1.52321 -1.55156 2.62226 0.54923 0.61002 -1.49934 2.71082 -0.60569 -2.67629 1.49053 1.51992 -0.55067 -2.66704 -2.70744 1.50515 -0.61122 -1.58818 2.62340 0.45941 0.36636 -1.70524 2.41395 2.50371 0.43211 -1.73188 3.06292 0.89894 -1.18628 -1.16038 2.95884 0.87361 1.00845 -1.15552 3.04244 -0.01975 3.11403 3.12997 -0.01943 0.01282 -3.12749 -3.13575 0.00712 0.00394 -3.13892 -3.12829 0.01203 -3.12909 0.00897 0.00220 3.14025 0.33323 2.55259 -1.73583 -2.80685 -0.58749 1.40727 -0.00007 -0.00002 -0.00001 0.00000 -0.00006 -0.00001 -0.00001 0.00000 -0.00009 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 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0.00021 0.00029 0.00036 0.00019 0.00080 0.00063 0.00065 0.00082 0.00076 0.00052 0.00070 0.00063 0.00058 0.00076 0.00069 0.00027 0.00027 0.00031 0.00020 0.00020 0.00024 0.00024 0.00024 0.00028 -0.00114 -0.00095 -0.00096 -0.00112 -0.00094 -0.00095 -0.00111 -0.00092 -0.00093 0.00063 0.00051 0.00053 0.00057 0.00045 0.00047 0.00043 0.00031 0.00033 0.00014 -0.00012 0.00021 -0.00004 -0.00002 -0.00013 0.00016 0.00004 -0.00007 0.00004 0.00024 0.00035 0.00035 0.00011 0.00001 -0.00023 -0.00062 -0.00062 -0.00073 -0.00075 -0.00075 -0.00086 -0.00012 0.00001 -0.00004 0.00001 -0.00014 -0.00005 0.00001 0.00001 -0.00003 -0.00008 -0.00001 0.00004 0.00003 -0.00002 0.00006 0.00003 0.00000 -0.00015 -0.00004 -0.00003 -0.00007 -0.00001 0.00000 -0.00007 0.00008 0.00016 -0.00001 0.00021 -0.00001 -0.00007 0.00001 -0.00004 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00010 -0.00012 0.00006 -0.00011 0.00005 0.00006 -0.00002 -0.00004 -0.00016 0.00018 0.00004 0.00016 0.00018 0.00013 0.00003 0.00011 -0.00001 -0.00015 -0.00012 0.00036 0.00029 0.00000 -0.00037 -0.00013 -0.00012 0.00012 -0.00005 0.00014 0.00002 0.00013 -0.00003 0.00002 0.00009 -0.00009 -0.00010 0.00010 -0.00017 0.00022 0.00001 -0.00028 0.00012 -0.00007 0.00003 0.00004 0.00001 0.00001 -0.00014 0.00013 -0.00006 0.00005 -0.00002 0.00011 -0.00010 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00011 -0.00006 0.00011 0.00006 -0.00003 -0.00022 0.00003 0.00003 -0.00005 0.00000 0.00004 -0.00004 -0.00238 -0.00218 -0.00250 0.00255 0.00253 0.00270 -0.00098 -0.00121 -0.00116 -0.00137 -0.00121 -0.00135 0.00153 0.00171 0.00168 0.00025 0.00032 0.00059 0.00083 0.00091 0.00118 0.00008 0.00031 -0.00042 -0.00019 -0.00034 -0.00074 0.00016 -0.00024 0.00008 -0.00018 -0.00059 -0.00085 -0.00016 -0.00028 0.00054 0.00042 0.00051 0.00013 0.00017 0.00030 0.00113 0.00101 0.00124 0.00064 0.00052 0.00074 -0.00039 -0.00050 0.00198 0.00187 0.00071 0.00095 0.00088 0.00061 0.00085 0.00078 0.00054 0.00078 0.00071 0.00090 0.00084 0.00096 0.00066 0.00060 0.00071 0.00081 0.00075 0.00086 -0.00207 -0.00194 -0.00189 -0.00188 -0.00174 -0.00170 -0.00199 -0.00186 -0.00181 0.00054 0.00044 0.00033 0.00056 0.00046 0.00036 0.00030 0.00020 0.00009 0.00015 0.00026 0.00037 0.00048 -0.00006 -0.00012 0.00039 0.00033 -0.00005 0.00000 -0.00018 -0.00013 -0.00083 -0.00044 -0.00069 -0.00030 -0.00163 -0.00159 -0.00183 -0.00170 -0.00165 -0.00189 2.77019 2.81948 2.75493 1.89026 2.79105 1.86510 2.78132 1.86937 2.40164 2.76951 2.62752 2.69700 2.63155 2.65399 1.95573 2.70613 2.50990 2.80231 1.93655 1.93907 2.61956 1.92087 1.92005 2.95164 2.10098 2.92903 2.08249 2.91321 2.08702 2.91420 2.09149 2.65480 2.09067 2.08404 2.63155 2.04842 2.74249 2.78131 2.85504 2.10183 2.09377 1.91034 1.84523 1.93362 1.91567 2.19176 2.19993 1.87649 2.01887 2.10832 2.15557 2.12329 1.97908 1.96932 1.94723 2.02762 2.15098 2.10300 1.89403 1.84377 1.90534 1.97965 1.92781 1.91030 1.97488 1.95099 1.87839 1.79725 1.91924 1.94367 1.81250 1.97594 1.93086 1.81367 1.97822 1.94665 1.86898 1.88857 1.88147 1.96130 1.93432 1.92599 2.22876 1.91193 2.14245 1.91608 1.96385 1.84573 1.91098 1.93639 1.89018 1.89838 2.10971 2.27508 1.86501 2.08804 2.33011 1.87255 2.20901 2.20162 1.94058 2.00651 1.87907 1.88869 1.90321 1.84126 2.11291 2.16014 2.01013 2.18344 2.01975 2.07999 -2.46370 -0.33527 1.71740 -0.01842 2.09959 -2.10058 -1.53282 0.48674 2.62630 2.84497 -1.48277 0.71689 -1.50641 0.62652 2.68675 2.98485 0.94168 -1.21024 -0.36544 -2.40861 1.72265 -0.15799 2.99247 -3.12301 0.02745 -2.98882 0.15857 -0.02486 3.12253 -3.11296 0.01870 -0.00165 3.13000 -0.00917 3.13474 -3.11956 0.02435 3.13913 0.00060 -0.00016 3.13903 -2.89572 1.23403 -0.81200 1.15209 -1.00135 -3.04738 -3.13812 0.00565 -0.05680 3.08697 2.65989 0.55077 -1.52232 -1.55095 2.62312 0.55002 0.61056 -1.49856 2.71153 -0.60479 -2.67544 1.49149 1.52058 -0.55008 -2.66633 -2.70663 1.50590 -0.61036 -1.59025 2.62147 0.45752 0.36448 -1.70699 2.41225 2.50171 0.43025 -1.73370 3.06345 0.89938 -1.18595 -1.15982 2.95930 0.87397 1.00875 -1.15532 3.04253 -0.01959 3.11430 3.13034 -0.01895 0.01276 -3.12761 -3.13536 0.00745 0.00389 -3.13892 -3.12848 0.01190 -3.12992 0.00852 0.00151 3.13996 0.33160 2.55101 -1.73766 -2.80855 -0.58914 1.40538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000013 0.009836 0.001917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.215872e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 11 14 12 30 13 31 16 35 21 11 15 17 15 22 32 21 22 20 36 37 22 38 39 12 23 13 24 14 25 16 26 18 27 28 19 29 19 21 20 33 34 1.466 1.492 1.4579 1.0003 1.477 0.987 1.4718 0.9892 1.2709 1.4656 1.3904 1.4272 1.3925 1.4044 1.0349 1.432 1.3282 1.483 1.0248 1.0261 1.3862 1.0165 1.0161 1.562 1.1117 1.5499 1.102 1.5415 1.1044 1.5422 1.1068 1.4049 1.1063 1.1028 1.3926 1.084 1.4513 1.4718 1.5108 1.1122 1.108 -DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 11 12 13 16 11 11 15 15 15 22 21 20 20 36 22 22 38 1 1 1 6 6 12 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 16 6 6 7 4 4 4 14 14 27 6 6 19 15 15 19 17 17 18 9 9 9 19 19 33 5 5 8 7 7 8 1 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 14 30 31 35 15 17 17 22 32 32 22 36 37 37 38 39 39 6 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 16 26 16 26 26 7 18 18 14 27 28 27 28 28 19 29 29 19 21 21 18 20 20 19 33 34 33 34 34 8 18 18 8 10 10 109.4598 105.7306 110.785 109.7662 125.5761 126.0436 107.516 115.6749 120.8067 123.4951 121.6532 113.3836 112.8234 111.5602 116.1725 123.236 120.4935 108.5287 105.6472 109.1475 113.4091 110.4558 109.4731 113.1597 111.79 107.6168 102.9774 109.9564 111.363 103.841 113.2145 110.6292 103.9103 113.3491 111.5408 107.0791 108.217 107.7873 112.3733 110.8439 110.3443 127.7027 109.5441 122.7513 109.7826 112.5197 105.7611 109.4835 110.9505 108.2966 108.7703 120.8708 130.3578 106.8577 119.6346 133.5057 107.2882 126.5694 126.1424 111.1808 114.9682 107.6562 108.2107 109.0474 105.5091 121.0592 123.7655 115.175 125.1021 115.7206 119.1771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 14 14 14 11 11 11 30 30 30 31 31 31 35 35 35 15 15 15 17 17 17 11 11 17 17 11 11 15 15 22 22 32 32 15 15 32 32 22 22 21 21 36 36 36 37 37 37 38 38 39 39 1 1 1 6 6 6 23 23 23 2 2 2 11 11 11 24 24 24 3 3 3 12 12 12 25 25 25 1 1 1 13 13 13 26 26 26 6 6 7 7 6 6 29 29 15 15 21 21 15 15 19 19 17 17 17 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 11 11 11 14 14 14 12 12 12 13 13 13 16 16 16 11 11 11 11 11 11 15 15 15 15 17 17 17 17 15 15 15 15 22 22 22 22 21 21 22 22 20 20 20 20 20 20 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 6 12 23 13 16 26 11 13 24 12 14 25 14 27 28 1 12 23 1 12 23 7 18 7 18 19 29 19 29 6 18 6 18 8 10 8 10 5 18 7 10 19 33 34 19 33 34 7 8 7 8 2 13 24 2 13 24 2 13 24 3 14 25 3 14 25 3 14 25 1 16 26 1 16 26 1 16 26 4 27 28 4 27 28 4 27 28 19 21 19 21 18 20 18 20 17 20 17 20 5 8 5 8 9 33 34 9 33 -141.023 -19.0842 98.5431 -1.2016 120.1527 -120.5091 -87.7678 27.9573 150.5423 163.0835 -84.8874 41.1522 -86.3986 35.7991 153.8429 171.0054 53.9361 -69.3758 -20.9858 -138.0551 98.633 -9.0569 171.4381 -178.9109 1.5841 -171.2271 9.1278 -1.4337 178.9212 -178.3638 1.0815 -0.0605 179.3848 -0.5164 179.6235 -178.7689 1.371 179.8299 0.0268 -0.0193 179.8364 -165.977 70.647 -46.5949 65.9735 -57.4025 -174.6444 -179.7783 0.3528 -3.3679 176.7631 152.36 31.5025 -87.2733 -88.8979 150.2446 31.4688 34.9517 -85.9058 155.3184 -34.7036 -153.3399 85.401 87.0851 -31.5512 -152.8103 -155.1248 86.2389 -35.0203 -90.9961 150.31 26.3224 20.9907 -97.7032 138.3092 143.4518 24.7579 -99.2297 175.4921 51.5056 -67.9689 -66.4847 169.5288 50.0543 57.7799 -66.2066 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 294.15889999999985 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4.634306 0.000000 2.893408 2.076600 3.330492 4.191726 6.372144 2.618713 3.094237 5.185043 6.330875 4.935357 2.197541 1.102010 2.204755 2.912371 3.041260 3.313575 3.756187 4.215107 4.563597 5.964064 5.229671 4.303134 3.078117 0.000000 3.336522 3.005861 2.133256 2.637461 8.788629 4.527720 5.279635 7.554905 8.071601 6.942393 3.399767 2.231296 1.104406 2.201373 5.292500 2.617155 5.533637 6.525004 6.644883 7.990946 7.636650 6.543214 3.955213 2.466669 0.000000 2.111839 4.400196 2.594884 2.709876 9.089668 4.399696 6.137030 8.352819 7.208746 8.258422 3.142548 3.314143 2.194361 1.106762 5.640989 2.188605 4.921569 6.675427 6.293547 7.436149 8.056374 7.539070 3.404429 3.949543 2.818742 0.000000 2.628531 5.563844 4.659778 2.153477 8.648383 4.490011 6.579567 8.395728 5.982585 8.798641 3.905238 4.131959 3.504744 2.177239 5.758926 1.106329 4.480104 6.426450 5.733699 6.568670 7.819637 7.862574 4.703655 4.108890 3.702215 2.561784 0.000000 2.783572 4.493207 4.192362 2.065010 7.949992 3.978284 5.565837 7.399591 6.200426 7.584705 3.468052 3.112569 2.752133 2.193354 4.983733 1.102842 4.348951 5.783706 5.442144 6.479063 7.031112 6.775898 4.457784 2.734150 2.648541 3.106934 1.790613 0.000000 2.527527 5.262558 5.645055 5.653417 5.424433 2.190753 4.609143 5.747090 2.808140 6.910133 2.861979 4.155181 4.786375 3.898026 3.295395 4.185777 1.083985 3.357272 2.251501 3.019616 4.794119 5.645130 3.445284 4.191627 5.569928 4.485868 3.840053 4.123402 0.000000 3.875661 1.000273 1.940503 5.437444 7.707526 3.949218 3.626570 6.012908 8.229490 4.914708 2.893629 1.979051 2.420848 3.715888 4.186922 4.906641 5.324318 5.590524 6.170552 7.673461 6.445452 4.791738 2.707981 2.836456 2.984563 4.179588 5.769122 4.882210 5.750745 0.000000 3.924571 3.451913 0.986992 3.992836 9.850759 5.386536 6.056981 8.480377 9.173374 7.624229 3.951478 3.256492 2.047055 2.924756 6.185479 4.054869 6.448822 7.513965 7.645812 9.033030 8.645194 7.358155 3.862208 4.096520 2.322899 2.735705 4.907911 4.552886 6.415278 2.747999 0.000000 4.295675 1.839104 4.273886 6.699880 5.193164 2.780920 1.034894 3.362229 6.784202 2.606018 2.863160 2.535581 4.005335 4.857624 2.118087 5.741432 4.121877 3.388618 4.408173 5.877081 3.922887 2.155849 2.963006 2.685690 4.579740 5.655871 6.396785 5.324468 4.971320 2.655826 5.208852 0.000000 6.177538 7.379633 8.816343 8.931789 2.645439 4.374395 5.218767 4.474500 2.197458 6.634558 5.804682 6.721610 7.899365 7.456110 4.086742 7.515185 3.399707 2.792191 2.137742 1.112225 3.059307 5.291836 6.329672 6.329396 8.512131 8.255732 7.275338 6.983309 3.954598 8.177076 9.714898 6.139867 0.000000 5.884956 7.442685 8.598934 9.098282 3.397448 4.281041 5.433183 5.002686 2.103242 7.035629 5.581485 6.807537 7.891345 7.317556 4.217535 7.629231 3.167641 3.084601 2.145419 1.107975 3.628307 5.680322 5.850023 6.695217 8.681021 7.934217 7.302863 7.334177 3.549231 8.087499 9.496396 6.285015 1.767392 0.000000 4.130282 6.134650 4.519925 0.989222 10.603237 6.212496 7.911543 9.993642 8.286965 9.931517 5.236587 4.935552 3.679045 2.867706 7.400697 2.032124 6.542128 8.310448 7.830620 8.799304 9.652133 9.237837 5.851432 5.046651 3.405753 2.743982 2.311057 2.863875 6.004900 6.066745 4.289903 7.459561 9.477877 9.519373 0.000000 6.221895 8.578172 9.337918 8.795311 5.184213 5.291059 7.001886 6.850248 1.024802 8.829799 6.427942 7.603790 8.400084 7.497059 5.652010 7.389617 3.894837 4.694418 3.372372 2.110890 5.446307 7.444870 6.937729 7.354868 9.059709 8.070024 6.786542 7.124405 3.714041 9.218511 10.120589 7.749432 2.615093 2.364051 9.097171 0.000000 5.191432 7.479643 8.261783 7.396377 4.998843 4.341048 6.136948 6.283360 1.026128 8.062312 5.438906 6.402152 7.165254 6.316261 4.804053 6.023953 3.048387 4.056009 2.772007 2.105414 4.990854 6.705689 6.163219 6.005564 7.699907 7.021037 5.498989 5.623727 2.891443 8.175403 9.017391 6.802516 2.531511 2.985465 7.789575 1.695884 0.000000 7.752522 5.209039 7.752666 10.060024 4.740175 5.718769 3.273431 2.494403 8.500476 1.016484 6.338985 6.064318 7.531824 8.417226 4.410955 9.114326 6.638269 4.702178 6.151203 7.197150 3.924978 2.048891 6.376896 5.875028 7.916674 9.261883 9.723495 8.487338 7.693968 5.909409 8.626961 3.615209 6.953853 7.435357 10.898883 9.295624 8.606493 0.000000 6.700554 3.668210 6.181714 8.781836 5.619966 5.029730 2.586942 3.278164 8.549428 1.016051 5.270226 4.744966 6.098497 7.158966 3.967221 7.965776 6.220006 4.766660 6.111868 7.406201 4.523107 2.120850 5.252923 4.707779 6.452800 7.946009 8.692169 7.431345 7.183575 4.282493 7.007167 2.408216 7.383545 7.725534 9.606395 9.448099 8.592532 1.764588 0.000000 0.3937050 0.1858868 0.1344804 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11959 LenP2D= 37914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.37D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1115.47153563852 -1114.55054728177 0.920988356758 -1115.42164194331 -0.871094661545 -1115.81110881269 -0.389466869379 -1115.86615133079 -0.055042518103 -1115.93131486150 -0.065163530707 -1115.93350413868 -0.002189277184 -1115.93414429732 -0.000640158641 -1115.93424890677 -0.000104609445 -1115.93425697022 -0.000008063446 -1115.93423796292 0.000019007301 -1115.93423734886 0.000000614055 -1115.93423856783 -0.000001218966 -1115.93423877077 -0.000000202939 -1115.93423883413 -0.000000063361 -1115.93423883794 -0.000000003818 -1115.93423883807 -0.000000000131 -1115.93423883817 -0.000000000096 -1115.93423883814 0.000000000035 -1115.93423884 19 1.111660458544e+03 -6.464340653185e+03 2.310361856940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.63757106e+00 -1.58835618e+00 -4.22335604e-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 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000497749 0.000962282 0.018283676 0.003383635 -0.034349083 0.007102864 0.023349477 -0.015030190 0.005081623 0.014223647 0.003078032 -0.023992701 -0.058968488 0.056069810 -0.014549264 -0.012869521 0.000133697 -0.004167693 -0.014956168 0.009922585 0.001925776 -0.002273017 -0.006821394 0.001857141 -0.002757710 -0.001377171 0.006649816 -0.000976368 0.012262418 -0.006805611 -0.010427515 0.005869155 0.003237671 -0.016522083 0.007333073 -0.000986408 0.001288079 0.013451637 -0.003621622 0.000554356 0.009125902 -0.002314401 0.004736636 -0.002058653 -0.001592528 -0.009053868 0.000564475 0.000541574 -0.000787773 -0.008225588 -0.000320759 0.004351496 -0.005495310 0.001920822 -0.002333035 -0.002285544 0.000780117 -0.007945177 0.011472500 0.003387954 0.051866349 -0.056149578 0.010940648 0.012597871 -0.007792019 0.003223184 -0.003163014 -0.002475499 -0.010813995 0.003241927 0.006812350 0.006565010 -0.003611658 0.002784972 0.005370485 0.000113515 0.000099662 -0.011371600 -0.002637304 0.000070792 0.004634269 0.001851598 -0.001999063 0.007499650 0.004553931 0.002564332 0.002605976 -0.004480408 0.004645000 -0.005990359 0.002630590 -0.003054092 -0.000838103 0.000561407 -0.004853455 0.000043100 0.006232706 -0.001572244 0.002419283 0.001640066 -0.000085307 -0.005284968 0.007217344 0.002104129 0.000724314 -0.003068909 0.014111783 0.002882461 0.005547153 -0.007288851 -0.009879559 -0.002933121 0.004638733 0.004021837 0.010321103 -0.007164279 0.000830319 0.058968488 0.012947427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1115.96433947590 -1115.96435566830 -0.000016192395 -1115.96435478059 0.000000887713 -1115.96435612766 -0.000001347069 -1115.96435612889 -0.000000001233 -1115.96435614697 -0.000000018087 -1115.96435614749 -0.000000000517 -1115.96435614761 -0.000000000122 -1115.96435614759 0.000000000022 -1115.96435615 9 1.111010013055e+03 -6.408267651636e+03 2.282857705893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 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 O O O O O O O O O O O O O O O O O O O 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13241 0.85929 0.94651 0.92885 0.97473 1.12708 1.30157 0.20824 0.36931 0.43270 1.13228 0.85956 0.93546 0.92255 1.18613 1.00908 1.26260 0.44117 0.29236 0.45567 1.13229 0.85956 0.93567 0.92397 1.06109 1.19674 1.19345 0.31084 0.44938 0.43864 1.13236 0.85951 0.94651 0.90747 0.95641 1.25820 1.21969 0.21134 0.48372 0.46579 1.13252 0.85919 0.97122 0.86507 1.12293 1.21782 1.03284 0.29791 0.37937 0.38810 1.15915 0.83103 0.82338 0.70383 0.96155 0.98208 1.15389 0.07910 0.11977 0.39406 1.15904 0.83120 0.81812 0.74708 1.00128 0.98300 1.16522 0.16496 0.14952 0.44696 1.15967 0.83044 0.87698 0.71451 1.06436 0.95053 0.94254 0.19729 0.00072 0.32755 1.15933 0.83119 0.83372 0.76926 1.08910 0.91816 1.06232 0.40300 0.18814 0.33455 1.15904 0.83139 0.81768 0.72819 0.99974 0.95168 1.20786 0.20659 0.18820 0.53809 1.17447 0.81407 0.75141 0.55809 0.75687 0.80720 0.96098 0.00667 0.06923 0.13031 1.17442 0.81398 0.74315 0.56386 0.88033 0.73919 0.93912 0.05632 0.03858 0.21126 1.17443 0.81400 0.74177 0.60610 0.88773 0.82112 0.84237 0.13086 0.06699 0.10139 1.17450 0.81395 0.75136 0.53758 0.78282 0.87202 0.88365 0.10044 0.02385 0.10978 1.17422 0.81407 0.75726 0.20051 0.88052 0.84550 0.87727 -0.01415 -0.06939 0.19438 1.17442 0.81420 0.74664 0.62370 0.75677 0.93329 0.89390 0.10248 0.19180 0.15356 1.17433 0.81411 0.74749 0.54674 0.94431 0.79066 0.86281 0.12248 0.11489 0.26409 1.17421 0.81389 0.73819 0.51775 0.89652 0.89416 0.86444 -0.00266 0.00773 0.24004 1.17434 0.81387 0.74971 0.41496 0.89532 0.89929 0.80566 -0.13135 -0.15760 0.19035 1.17428 0.81426 0.72859 0.66565 0.88750 0.80330 0.95463 0.15033 0.09119 0.24837 1.17452 0.81394 0.78509 0.28365 0.89071 0.84861 0.75471 0.14860 0.12873 0.19398 1.17442 0.81438 0.78125 0.17144 0.85663 0.86684 0.80757 0.21542 -0.00413 0.17520 0.51175 0.23755 0.51321 0.19435 0.51152 0.21019 0.51435 0.24064 0.51204 0.24993 0.51466 0.25188 0.50808 0.18320 0.45977 0.14558 0.48045 0.14427 0.46726 0.15836 0.50974 0.24538 0.51246 0.26192 0.48770 0.15982 0.50454 0.22392 0.50335 0.23670 0.48492 0.16849 0.49390 0.19739 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 O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.280699 -0.496855 -0.501636 -0.441003 -0.266948 -0.207847 -0.466369 -0.064570 -0.588769 -0.628460 -0.029307 -0.160222 -0.186776 -0.049955 0.339807 -0.390747 -0.381914 -0.144277 0.345435 -0.518094 -0.022531 0.140985 0.250699 0.292440 0.278289 0.245015 0.238030 0.233459 0.308715 0.394655 0.375278 0.374389 0.244881 0.225627 0.352485 0.271539 0.259955 0.346592 0.308703 0.00000 5.29670956e+00 -1.38185345e+00 -4.29529480e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.4629 -3.5123 -0.1092 13.9139 -136.3875 -101.1383 -134.5388 0.6411 2.0078 -2.7631 -12.3660 22.8832 -10.5173 0.6411 2.0078 -2.7631 414.2026 -26.0786 25.3566 -27.3537 -7.3709 55.1328 -22.4629 -1.8760 -17.2087 -17.2005 -6270.3519 -2306.6778 -488.2378 187.1136 239.2588 84.7013 -112.9259 179.8922 -117.0407 -1177.5187 -1271.4332 -589.9079 -14.1654 74.0314 0.8784 0 -1115.9643561 7.735E-9 2.922E-5 -9.1938075,17.0131361,-7.8193286,0.4766556,1.4927466,-2.0543226 C01 [X(C12H17N5O5)] 5.2967096 -1.3818534 -0.0429529 @ -0.000046323 -0.000061458 -0.000050032 -0.000007185 -0.000004309 0.000010096 0.000003899 0.000056724 -0.000042561 -0.000013662 0.000001675 -0.000035072 0.000072523 -0.000049526 0.000006631 0.000021607 0.000001787 0.000019501 -0.000047814 -0.000030654 0.000003203 0.000025280 -0.000008429 0.000006689 -0.000029566 -0.000013638 -0.000016868 -0.000002253 0.000002508 0.000011090 0.000040499 0.000095847 0.000019011 -0.000017539 -0.000000157 -0.000028201 0.000039533 -0.000113214 0.000039675 -0.000006509 0.000062822 0.000046201 -0.000047769 0.000034873 0.000026142 0.000012515 -0.000002272 0.000012326 0.000014432 -0.000002360 -0.000016305 0.000030249 -0.000011287 0.000031218 -0.000000993 0.000005704 -0.000033783 0.000057321 0.000030961 0.000006290 -0.000108678 0.000070716 -0.000012080 -0.000003516 0.000024547 0.000012542 -0.000004885 -0.000035238 -0.000003605 -0.000003082 -0.000016350 0.000005747 0.000000495 0.000010212 -0.000002062 -0.000002636 -0.000016503 -0.000004777 0.000002175 -0.000000666 -0.000015294 0.000006099 -0.000016007 0.000001286 -0.000007900 0.000008684 0.000003317 0.000007791 0.000006579 -0.000002295 -0.000013510 -0.000012877 0.000006224 0.000041173 -0.000002426 -0.000010533 -0.000007747 0.000006029 -0.000005889 -0.000007084 -0.000002673 -0.000006565 -0.000004387 -0.000015720 0.000009456 0.000014320 0.000000333 -0.000006925 0.000003903 0.000003117 -0.000000573 -0.000009575 -0.000000004 0.000002859 -0.000001202 -0.000007350 0.000013912 294.15889999999985 AuxInfo=1/0/N:20,17,16,19,14,18,13,12,15,21,11,22,9,10,7,8,6,4,3,2,5,1/CRV:2.3,4.3,6.3,9.3,10.3,12.3,16.2,21.1/rA:39OOOOO1NNN2NNCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s6s7;s4s14;s6;s15;s17s18;s9s19;s5s8s18;s7s8s10;s11;s12;s13;s14;s16;s16;s17;s2;s3;s7;s20;s20;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000191792 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H17N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.15889999999985 0 1 AuxInfo=1/0/N:20,17,16,19,14,18,13,12,15,21,11,22,9,10,7,8,6,4,3,2,5,1/CRV:2.3,4.3,6.3,9.3,10.3,12.3,16.2,21.1/rA:39OOOOO1NNN2NNCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s6s7;s4s14;s6;s15;s17s18;s9s19;s5s8s18;s7s8s10;s11;s12;s13;s14;s16;s16;s17;s2;s3;s7;s20;s20;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21699.inp" -scrdir="/scratch/" chk=000191792-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 000191792 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000054 0.097957 0.027721 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.050676e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1898.4355806023 254 596 254 82 82 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 39 39 39 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 0 294.15889999999985 AuxInfo=1/0/N:20,17,16,19,14,18,13,12,15,21,11,22,9,10,7,8,6,4,3,2,5,1/CRV:2.3,4.3,6.3,9.3,10.3,12.3,16.2,21.1/rA:39OOOOO1NNN2NNCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s6s7;s4s14;s6;s15;s17s18;s9s19;s5s8s18;s7s8s10;s11;s12;s13;s14;s16;s16;s17;s2;s3;s7;s20;s20;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.680561 0.000000 3.241494 2.583084 0.000000 3.758148 5.405017 4.098792 0.000000 7.018743 6.864375 8.881831 9.914930 0.000000 2.379631 3.304803 4.460435 5.615282 4.703979 0.000000 4.493715 2.790210 5.096534 7.155030 4.158499 2.498138 0.000000 6.489720 5.174950 7.518224 9.218137 2.354522 4.156590 2.425247 0.000000 5.301977 7.574558 8.378321 7.928732 4.688154 4.302754 6.069202 6.107695 0.000000 6.795312 4.202218 6.742168 9.107125 4.695646 4.853684 2.363047 2.341143 7.977856 0.000000 1.465985 2.521180 3.038429 4.688943 6.105714 1.465605 3.101318 5.241280 5.454850 5.371073 0.000000 2.413314 1.457868 2.383085 4.202049 6.731033 2.531162 3.138433 5.466543 6.592105 5.066844 1.561978 0.000000 2.439912 2.490992 1.477035 3.045660 8.187612 3.718676 4.675484 7.013993 7.418546 6.528482 2.435002 1.549889 0.000000 1.491999 3.708285 2.520467 2.465952 8.224485 3.584481 5.290813 7.468096 6.576583 7.426812 2.415060 2.434554 1.541488 0.000000 3.718331 3.389300 5.216851 6.713622 3.666158 1.390428 1.392537 2.776663 4.706127 3.616432 2.540162 3.131551 4.586672 4.786289 0.000000 2.458242 4.721209 3.819383 1.471807 8.572494 4.266668 6.056901 8.030095 6.503150 8.168604 3.486326 3.335818 2.562072 1.542169 5.440252 0.000000 2.819240 4.717403 5.584618 6.055722 4.469588 1.427167 3.633463 4.663451 2.917771 5.883727 2.578038 3.795775 4.751897 4.195890 2.272572 4.599022 0.000000 4.617362 4.787132 6.553750 7.653368 2.420891 2.283401 2.455523 2.451528 3.843461 4.148280 3.695365 4.446114 5.843748 5.827957 1.404881 6.296202 2.290545 0.000000 4.183878 5.452078 6.736436 7.288405 3.177273 2.292387 3.633930 3.873328 2.470017 5.564153 3.704827 4.758707 5.920202 5.522451 2.293990 5.846383 1.392562 1.451269 0.000000 5.370206 6.960467 8.150731 8.326848 3.262108 3.761696 5.039700 4.753338 1.482999 6.749141 5.117614 6.215082 7.292487 6.722663 3.760090 6.874025 2.594007 2.641059 1.510833 0.000000 6.037695 5.602375 7.673565 8.940320 1.270911 3.667873 2.888119 1.432007 4.750500 3.673463 4.998623 5.539205 7.027337 7.182775 2.486916 7.633898 3.745796 1.471811 2.685770 3.359079 0.000000 5.855881 3.975188 6.413953 8.446362 3.560881 3.704933 1.404443 1.328183 6.594852 1.386247 4.488611 4.482858 6.022325 6.675327 2.367767 7.358970 4.590623 2.762444 4.184747 5.366811 2.410587 0.000000 2.110509 2.621463 2.935142 5.406353 6.425457 2.126704 3.294616 5.447594 6.019603 5.409443 1.111748 2.198533 2.890493 2.989835 2.937010 4.310524 3.167737 4.094307 4.194877 5.583575 5.305939 4.634306 0.000000 2.893408 2.076600 3.330492 4.191726 6.372145 2.618714 3.094238 5.185044 6.330876 4.935357 2.197541 1.102010 2.204754 2.912370 3.041261 3.313575 3.756187 4.215108 4.563597 5.964064 5.229671 4.303134 3.078118 0.000000 3.336522 3.005861 2.133255 2.637461 8.788629 4.527721 5.279635 7.554906 8.071601 6.942393 3.399768 2.231296 1.104406 2.201373 5.292500 2.617155 5.533637 6.525004 6.644882 7.990946 7.636649 6.543214 3.955212 2.466669 0.000000 2.111840 4.400196 2.594884 2.709875 9.089669 4.399696 6.137030 8.352820 7.208746 8.258423 3.142548 3.314143 2.194362 1.106762 5.640990 2.188604 4.921570 6.675428 6.293547 7.436149 8.056374 7.539070 3.404429 3.949543 2.818741 0.000000 2.628531 5.563844 4.659778 2.153477 8.648383 4.490011 6.579568 8.395729 5.982585 8.798641 3.905238 4.131960 3.504744 2.177239 5.758927 1.106329 4.480105 6.426451 5.733699 6.568670 7.819637 7.862574 4.703656 4.108890 3.702216 2.561784 0.000000 2.783572 4.493207 4.192362 2.065011 7.949991 3.978284 5.565837 7.399591 6.200426 7.584705 3.468052 3.112569 2.752133 2.193354 4.983733 1.102843 4.348951 5.783706 5.442144 6.479063 7.031111 6.775897 4.457784 2.734149 2.648542 3.106934 1.790614 0.000000 2.527526 5.262557 5.645055 5.653416 5.424433 2.190753 4.609143 5.747089 2.808140 6.910133 2.861978 4.155181 4.786375 3.898026 3.295395 4.185777 1.083985 3.357273 2.251501 3.019616 4.794119 5.645130 3.445284 4.191627 5.569928 4.485868 3.840053 4.123402 0.000000 3.875660 1.000273 1.940503 5.437444 7.707526 3.949217 3.626569 6.012908 8.229489 4.914707 2.893629 1.979050 2.420848 3.715887 4.186921 4.906640 5.324318 5.590524 6.170551 7.673461 6.445451 4.791737 2.707980 2.836455 2.984563 4.179588 5.769122 4.882210 5.750744 0.000000 3.924571 3.451913 0.986991 3.992836 9.850759 5.386536 6.056981 8.480377 9.173374 7.624229 3.951478 3.256491 2.047055 2.924756 6.185479 4.054869 6.448823 7.513966 7.645811 9.033030 8.645194 7.358154 3.862208 4.096519 2.322899 2.735705 4.907911 4.552886 6.415278 2.747999 0.000000 4.295675 1.839104 4.273887 6.699880 5.193164 2.780920 1.034893 3.362229 6.784202 2.606018 2.863160 2.535582 4.005335 4.857624 2.118087 5.741433 4.121878 3.388618 4.408173 5.877080 3.922886 2.155848 2.963006 2.685691 4.579740 5.655872 6.396786 5.324468 4.971320 2.655826 5.208852 0.000000 6.177538 7.379632 8.816343 8.931789 2.645438 4.374395 5.218767 4.474499 2.197459 6.634558 5.804682 6.721610 7.899364 7.456110 4.086742 7.515186 3.399706 2.792190 2.137742 1.112224 3.059306 5.291836 6.329672 6.329396 8.512131 8.255732 7.275339 6.983309 3.954598 8.177076 9.714898 6.139866 0.000000 5.884956 7.442685 8.598934 9.098282 3.397448 4.281041 5.433184 5.002686 2.103242 7.035630 5.581485 6.807538 7.891346 7.317556 4.217535 7.629231 3.167641 3.084601 2.145419 1.107976 3.628307 5.680323 5.850023 6.695217 8.681021 7.934217 7.302863 7.334178 3.549232 8.087499 9.496396 6.285015 1.767392 0.000000 4.130282 6.134649 4.519925 0.989222 10.603237 6.212496 7.911543 9.993642 8.286964 9.931517 5.236587 4.935552 3.679045 2.867706 7.400697 2.032123 6.542128 8.310448 7.830620 8.799304 9.652132 9.237837 5.851432 5.046651 3.405753 2.743981 2.311057 2.863876 6.004900 6.066745 4.289904 7.459562 9.477877 9.519372 0.000000 6.221895 8.578172 9.337919 8.795311 5.184213 5.291059 7.001887 6.850248 1.024802 8.829800 6.427942 7.603790 8.400084 7.497058 5.652011 7.389617 3.894837 4.694418 3.372373 2.110891 5.446307 7.444870 6.937729 7.354868 9.059709 8.070024 6.786542 7.124405 3.714041 9.218510 10.120589 7.749432 2.615094 2.364051 9.097170 0.000000 5.191432 7.479643 8.261783 7.396376 4.998843 4.341047 6.136948 6.283359 1.026127 8.062312 5.438905 6.402152 7.165254 6.316261 4.804053 6.023953 3.048386 4.056008 2.772007 2.105414 4.990853 6.705689 6.163219 6.005565 7.699907 7.021037 5.498990 5.623727 2.891443 8.175402 9.017391 6.802515 2.531512 2.985465 7.789575 1.695884 0.000000 7.752522 5.209039 7.752666 10.060024 4.740176 5.718769 3.273430 2.494404 8.500477 1.016484 6.338985 6.064318 7.531823 8.417225 4.410955 9.114326 6.638269 4.702178 6.151203 7.197150 3.924978 2.048892 6.376896 5.875029 7.916674 9.261883 9.723495 8.487338 7.693968 5.909409 8.626961 3.615208 6.953853 7.435358 10.898883 9.295625 8.606494 0.000000 6.700554 3.668210 6.181714 8.781836 5.619966 5.029730 2.586942 3.278164 8.549428 1.016050 5.270226 4.744966 6.098496 7.158965 3.967221 7.965776 6.220006 4.766660 6.111867 7.406200 4.523106 2.120849 5.252923 4.707779 6.452800 7.946010 8.692169 7.431345 7.183574 4.282493 7.007167 2.408216 7.383545 7.725534 9.606395 9.448099 8.592531 1.764587 0.000000 C12H17N5O5 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 0 294.15889999999985 AuxInfo=1/0/N:20,17,16,19,14,18,13,12,15,21,11,22,9,10,7,8,6,4,3,2,5,1/CRV:2.3,4.3,6.3,9.3,10.3,12.3,16.2,21.1/rA:39OOOOO1NNN2NNCCCCC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s6s7;s4s14;s6;s15;s17s18;s9s19;s5s8s18;s7s8s10;s11;s12;s13;s14;s16;s16;s17;s2;s3;s7;s20;s20;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3937050 0.1858868 0.1344804 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= 13861 NPrTT= 71389 LenC2= 11959 LenP2D= 37914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.37D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1115.52008685088 -1114.61528640574 0.904800445139 -1115.52237958273 -0.907093176984 -1115.92830509923 -0.405925516501 -1115.94809265347 -0.019787554244 -1115.96216233333 -0.014069679857 -1115.96377698493 -0.001614651598 -1115.96415956225 -0.000382577324 -1115.96421892007 -0.000059357821 -1115.96422845821 -0.000009538139 -1115.96436644621 -0.000137988001 -1115.96436080498 0.000005641235 -1115.96436746417 -0.000006659195 -1115.96436750441 -0.000000040237 -1115.96436758287 -0.000000078453 -1115.96436759131 -0.000000008446 -1115.96436759152 -0.000000000206 -1115.96436759159 -0.000000000076 -1115.96436759163 -0.000000000033 -1115.96436759 19 1.111009888720e+03 -6.408267390820e+03 2.282857553906e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712423. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 4.09D+02 9.07D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.53D+02 2.75D+00. 117 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 8.97D-01 6.50D-02. 117 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 4.86D-04 1.47D-03. 91 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 8.95D-08 2.19D-05. 12 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 9.49D-12 2.67D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.85D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-14 Solved reduced A of dimension 573 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.647 1.621 212.469 10.371 -4.003 106.334 417.915 29.458 373.297 33.896 -9.434 179.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3814.900S 2017-10-19T20:27:35.000+02:00 -18.82210 -18.80917 -18.80407 -18.79745 -18.68904 -14.05480 -14.04265 -14.01466 -13.95736 -13.95589 -10.02032 -10.00900 -10.00500 -10.00002 -9.99202 -9.97909 -9.96963 -9.96193 -9.90849 -9.90095 -9.88767 -9.88432 -1.00735 -0.98076 -0.96907 -0.96197 -0.93181 -0.89853 -0.88680 -0.82555 -0.78570 -0.78104 -0.75217 -0.74859 -0.69812 -0.66148 -0.64327 -0.60131 -0.59678 -0.57877 -0.57642 -0.55182 -0.53754 -0.53193 -0.51562 -0.50107 -0.48964 -0.47626 -0.46559 -0.45663 -0.45013 -0.44202 -0.42946 -0.42716 -0.42153 -0.41338 -0.40457 -0.39828 -0.39010 -0.38044 -0.37657 -0.34895 -0.34451 -0.34195 -0.33232 -0.32832 -0.32618 -0.31686 -0.31453 -0.30508 -0.29962 -0.28356 -0.27316 -0.26643 -0.25827 -0.24147 -0.19944 -0.19443 -0.19015 -0.16521 -0.15996 -0.15142 -0.02693 -0.02117 -0.01031 -0.00705 0.01184 0.02788 0.04508 0.05373 0.05871 0.06738 0.07922 0.08411 0.08969 0.09202 0.09595 0.10939 0.11823 0.12428 0.13181 0.13522 0.13901 0.14191 0.14831 0.15406 0.15832 0.16695 0.17424 0.18348 0.18690 0.19022 0.19394 0.19486 0.20296 0.21813 0.21991 0.22759 0.23401 0.23997 0.24743 0.25445 0.26101 0.27448 0.27681 0.29032 0.30433 0.30663 0.30909 0.31353 0.31560 0.32969 0.33209 0.33985 0.34549 0.35738 0.35975 0.36724 0.36927 0.37942 0.38336 0.39118 0.39660 0.40289 0.41079 0.41110 0.41688 0.42434 0.43832 0.44637 0.45893 0.46701 0.47575 0.48718 0.49187 0.49919 0.52030 0.52631 0.53911 0.54377 0.56165 0.56303 0.57326 0.58752 0.60201 0.60505 0.62447 0.63647 0.63846 0.64947 0.65325 0.69491 0.70820 0.71994 0.73921 0.75170 0.76466 0.77287 0.77770 0.78728 0.79937 0.80384 0.81113 0.81770 0.82740 0.84159 0.84674 0.86887 0.88268 0.89732 0.91482 0.92517 0.93270 0.94575 0.94716 0.95034 0.96440 0.96776 0.97531 0.97923 0.98566 1.01664 1.03154 1.03740 1.05675 1.06770 1.06980 1.09308 1.10614 1.11927 1.14557 1.15237 1.16590 1.17985 1.18786 1.20152 1.25394 1.26454 1.28614 1.30171 1.33017 1.37193 1.38448 1.43596 1.46264 1.49460 1.54543 1.60207 1.64970 1.73852 1.77511 1.80548 22.33846 22.40558 22.45513 22.47191 22.52853 22.58035 22.58496 22.60196 22.61237 22.64073 22.71315 22.81093 31.45093 31.48152 31.50218 31.54119 31.56982 41.43418 41.45516 41.49193 41.54399 41.62195 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 O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.280632 -0.496853 -0.501653 -0.441022 -0.266901 -0.207749 -0.466372 -0.064464 -0.588814 -0.628462 -0.029648 -0.160246 -0.186853 -0.049862 0.339955 -0.390696 -0.382004 -0.144248 0.345404 -0.518110 -0.022557 0.140805 0.250726 0.292490 0.278340 0.244989 0.238007 0.233442 0.308831 0.394642 0.375286 0.374389 0.244908 0.225644 0.352489 0.271541 0.259960 0.346595 0.308703 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 O O O O O N N N N N C C C C C C C C C C C C -0.280632 -0.102211 -0.126367 -0.088533 -0.266901 -0.207749 -0.091984 -0.064464 -0.057313 0.026836 0.221078 0.132244 0.091487 0.195127 0.339955 0.080753 -0.073173 -0.144248 0.345404 -0.047559 -0.022557 0.140805 0.00000 -5.36878505e+00 -1.03173694e+00 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