Gaussian 09 GINC-KIMIK2073 CBGUSER 000292117 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.14149999999984 0 1 AuxInfo=1/0/N:20,14,16,19,13,17,12,11,15,18,10,8,7,9,6,4,3,2,5,1/CRV:3.3,4.3,6.3,9.3,10.3,12.2,14.2,19.1/rA:34OOOOO1NNN2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s19;s10;s11;s12;s13;s14;s14;s2;s16;s3;s7;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25847.inp" -scrdir="/scratch/" chk=000292117.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292117 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 16 16 16 16 16 14 14 14 14 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 15.9949146 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 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 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 19 20 20 20 10 13 11 27 12 29 14 31 18 10 15 16 15 19 30 16 17 18 19 11 21 12 22 13 23 14 24 25 26 17 28 18 20 32 33 34 1.4347 1.4543 1.4141 0.9859 1.4326 0.9852 1.4271 0.9838 1.2005 1.4649 1.4069 1.4524 1.3917 1.4444 1.027 1.3286 1.3989 1.4554 1.2978 1.5553 1.1228 1.5561 1.1156 1.547 1.1106 1.536 1.1175 1.1054 1.111 1.4178 1.0792 1.4723 1.4911 1.1093 1.0995 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 14 10 10 15 15 15 19 16 18 1 1 1 6 6 11 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 14 4 4 4 13 13 25 6 6 7 6 6 8 8 8 15 5 5 9 7 7 9 19 19 19 32 32 33 1 2 3 4 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 27 29 31 15 16 16 19 30 30 17 19 6 11 21 11 21 21 10 12 22 12 22 22 11 13 23 13 23 23 12 14 24 14 24 24 13 25 26 25 26 26 7 17 17 8 28 28 15 18 18 9 17 17 9 20 20 32 33 34 33 34 34 112.4301 112.0084 110.3356 110.3591 131.4846 123.3886 104.8232 115.6337 122.1157 122.1865 106.7213 125.2821 109.7824 106.6433 103.9571 114.7963 108.5072 112.5705 110.797 111.4178 102.7791 105.2564 113.8782 112.8876 109.0554 108.0734 109.3065 106.2829 111.6115 112.3813 106.2732 109.1642 102.9043 115.9562 111.8765 109.761 108.7685 110.5338 103.2222 111.6058 111.9836 110.4067 131.0209 106.7926 122.1614 111.6741 121.1277 127.1962 109.958 128.4135 121.6282 119.4761 128.5404 111.9835 123.3085 113.9036 122.7877 110.2496 112.1568 112.536 106.4229 106.5284 108.6128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 27 27 27 29 29 29 31 31 31 15 15 15 16 16 16 10 10 16 16 10 10 15 15 19 19 30 30 15 15 30 30 17 17 16 16 19 19 18 18 1 1 1 6 6 6 21 21 21 2 2 2 10 10 10 22 22 22 3 3 3 11 11 11 23 23 23 1 1 1 12 12 12 24 24 24 6 6 7 7 8 8 15 15 7 7 7 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 19 19 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 16 16 17 17 18 18 19 19 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 17 17 17 17 18 18 18 18 20 20 20 20 20 20 6 11 21 12 14 24 10 12 22 11 13 23 13 25 26 1 11 21 1 11 21 7 17 7 17 8 28 8 28 6 17 6 17 9 20 9 20 6 28 15 18 5 17 7 20 2 12 22 2 12 22 2 12 22 3 13 23 3 13 23 3 13 23 1 14 24 1 14 24 1 14 24 4 25 26 4 25 26 4 25 26 8 18 8 18 5 9 5 9 32 33 34 32 33 34 -106.1297 18.8094 137.9585 -16.317 109.4261 -134.0333 -55.7572 61.0724 -177.7726 -86.2203 158.6449 36.0482 -76.9953 45.863 163.9286 78.3308 -41.7654 -168.6712 -94.3343 145.5694 18.6636 6.4833 -175.3514 -179.8474 -1.6821 176.0465 -4.438 1.7242 -178.7602 178.4531 0.528 -4.4008 177.6742 -0.5971 179.5784 -177.741 2.4344 -1.0031 179.5174 -0.1135 179.699 179.937 -0.0923 0.3946 -179.7961 107.3556 -13.2069 -137.3741 -130.826 108.6115 -15.5556 -6.0275 -126.59 109.2428 127.3012 -116.4143 6.4323 -112.5455 3.7391 126.5856 12.2453 128.5299 -108.6235 123.802 2.3058 -124.6115 6.8593 -114.637 118.4458 -115.5012 123.0026 -3.9147 98.8313 -23.3796 -147.7346 -141.2272 96.5619 -27.7931 -13.2594 -135.4703 100.1748 1.1885 -178.6389 179.5534 -0.274 0.2022 -179.7652 179.9952 0.0278 -176.8391 64.7622 -58.0634 3.3353 -115.0633 122.111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 10014 LenP2D= 32862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.39D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00252 0.00355 0.00493 0.00756 0.00827 0.01151 0.01168 0.01210 0.01454 0.01491 0.01554 0.01619 0.01666 0.01955 0.02310 0.03070 0.03571 0.04066 0.04190 0.04711 0.04996 0.05145 0.05274 0.05705 0.06053 0.06105 0.06316 0.06726 0.06848 0.07243 0.07506 0.07612 0.08261 0.08928 0.11481 0.11606 0.13497 0.14127 0.15418 0.15900 0.15966 0.16033 0.16065 0.16156 0.16255 0.16546 0.17853 0.19527 0.21130 0.21852 0.22238 0.23153 0.23665 0.23836 0.24740 0.25086 0.25137 0.25315 0.25686 0.26904 0.27883 0.29340 0.31331 0.32005 0.32038 0.32521 0.32607 0.32756 0.33002 0.33584 0.33748 0.33824 0.34150 0.34615 0.35068 0.36084 0.36108 0.36815 0.37424 0.37921 0.39009 0.40727 0.41440 0.42405 0.42988 0.44427 0.44888 0.46507 0.50223 0.50366 0.50610 0.56958 0.64143 0.93243 1.16410 RFO step: Lambda=-6.45973972D-08. 1 2 3 0.00159562 0.00000280 0.00000000 0.00000369 0.00000259 0.00000259 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 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 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 2.79138 2.84181 2.76851 1.87696 2.79684 1.86647 2.75934 1.87475 2.37708 2.76862 2.64914 2.70101 2.60796 2.66993 1.96758 2.51205 2.66700 2.74772 2.49291 2.93976 2.08551 2.95400 2.08017 2.93195 2.08635 2.90825 2.08799 2.09282 2.08182 2.66264 2.05702 2.78208 2.86012 2.07646 2.09144 2.08964 1.93630 1.91510 1.92194 1.88880 2.33249 2.12136 1.82707 2.03032 2.14532 2.10754 1.83725 2.13883 1.98972 1.82192 1.84967 2.06365 1.82858 1.89952 1.92267 1.92705 1.82506 1.84660 1.97846 1.96552 1.96123 1.91998 1.89975 1.83938 1.89389 1.94971 1.85670 1.89769 1.83030 2.04560 1.94119 1.88011 1.91090 1.94624 1.84546 1.93357 1.92569 1.90012 2.27701 1.86920 2.13697 1.97302 2.11055 2.19961 1.91817 2.25964 2.10538 2.10585 2.19445 1.98288 2.17194 2.00847 2.10272 1.89241 1.93736 1.95096 1.88736 1.90694 1.88768 -1.86054 0.41644 2.42084 -0.19587 2.02195 -2.25415 -0.89294 1.14032 -3.02444 -1.56391 2.67583 0.53428 -1.06729 1.07879 3.14140 1.36526 -0.78540 -2.90371 -1.69208 2.44045 0.32214 0.06837 -3.07713 3.13575 -0.00974 3.08912 -0.05167 0.01053 -3.13027 3.14137 0.00420 -0.00289 -3.14007 -0.00338 -3.13342 3.14082 0.01078 -0.00659 3.13416 0.00003 -3.14149 -3.13273 0.01115 -0.00480 3.12465 1.61411 -0.46881 -2.63104 -2.43658 1.76369 -0.39854 -0.35490 -2.43782 1.68313 2.46658 -1.72566 0.36500 -1.73657 0.35437 2.44503 0.43376 2.52470 -1.66782 2.00947 -0.11688 -2.29025 -0.10854 -2.23489 1.87493 -2.16188 1.99495 -0.17841 1.09081 -1.06277 3.11493 -3.08742 1.04218 -1.06330 -0.88366 -3.03724 1.14046 0.00642 -3.13523 -3.13869 0.00284 -0.00773 3.13144 3.13394 -0.01007 -2.92394 1.28849 -0.82081 0.22871 -1.84205 2.33184 0.00005 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00004 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00006 0.00005 -0.00003 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00013 0.00010 0.00017 0.00002 -0.00002 0.00003 0.00004 0.00004 -0.00002 -0.00008 0.00000 0.00004 -0.00004 0.00011 0.00001 -0.00004 0.00001 0.00004 -0.00005 -0.00003 0.00001 -0.00003 0.00001 -0.00005 0.00002 -0.00009 0.00004 0.00003 -0.00003 0.00001 0.00000 -0.00003 0.00005 0.00002 -0.00003 -0.00002 -0.00002 -0.00010 -0.00011 0.00005 -0.00014 0.00012 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00004 0.00005 -0.00004 -0.00004 -0.00007 0.00007 0.00004 0.00002 0.00004 -0.00011 0.00007 -0.00010 0.00009 0.00011 -0.00001 -0.00007 0.00001 0.00013 -0.00017 -0.00002 0.00007 -0.00008 0.00007 -0.00004 -0.00002 0.00005 -0.00011 0.00007 0.00010 -0.00021 0.00009 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00003 0.00004 0.00003 0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00010 -0.00008 0.00000 -0.00013 0.00002 0.00008 0.00001 -0.00009 -0.00008 0.00004 0.00016 0.00013 -0.00048 -0.00036 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0.00479 0.00470 0.00504 0.00498 2.79158 2.84190 2.76849 1.87696 2.79680 1.86652 2.75940 1.87477 2.37710 2.76849 2.64915 2.70099 2.60790 2.67000 1.96760 2.51203 2.66705 2.74782 2.49287 2.93979 2.08553 2.95404 2.08020 2.93187 2.08637 2.90816 2.08803 2.09283 2.08180 2.66263 2.05702 2.78203 2.86016 2.07645 2.09146 2.08964 1.93634 1.91520 1.92181 1.88875 2.33221 2.12162 1.82708 2.03029 2.14544 2.10745 1.83726 2.13883 1.98963 1.82206 1.84968 2.06356 1.82860 1.89955 1.92289 1.92724 1.82495 1.84664 1.97818 1.96547 1.96135 1.91996 1.89965 1.83943 1.89404 1.94954 1.85677 1.89767 1.83031 2.04568 1.94103 1.88012 1.91094 1.94616 1.84544 1.93366 1.92557 1.90020 2.27699 1.86920 2.13699 1.97302 2.11053 2.19964 1.91815 2.25962 2.10542 2.10585 2.19449 1.98284 2.17194 2.00835 2.10284 1.89235 1.93720 1.95108 1.88718 1.90714 1.88774 -1.86145 0.41545 2.41994 -0.19482 2.02314 -2.25296 -0.89364 1.13991 -3.02487 -1.56040 2.67922 0.53798 -1.06717 1.07901 -3.14154 1.36405 -0.78664 -2.90495 -1.69300 2.43949 0.32119 0.06825 -3.07686 3.13539 -0.00972 3.08891 -0.05194 0.01055 -3.13030 -3.14144 0.00413 -0.00180 -3.13942 -0.00324 -3.13308 3.14027 0.01043 -0.00664 3.13416 0.00010 -3.14126 -3.13243 0.01149 -0.00511 3.12413 1.61502 -0.46827 -2.63029 -2.43574 1.76416 -0.39786 -0.35407 -2.43737 1.68380 2.46621 -1.72596 0.36459 -1.73655 0.35446 2.44501 0.43342 2.52443 -1.66820 2.00897 -0.11746 -2.29077 -0.10919 -2.23563 1.87425 -2.16265 1.99411 -0.17920 1.09075 -1.06282 3.11479 -3.08735 1.04227 -1.06330 -0.88372 -3.03730 1.14032 0.00636 -3.13544 -3.13840 0.00298 -0.00813 3.13101 3.13372 -0.01033 -2.91944 1.29334 -0.81602 0.23340 -1.83700 2.33682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.009540 0.001596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.043929e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 19 20 20 20 10 13 11 27 12 29 14 31 18 10 15 16 15 19 30 16 17 18 19 11 21 12 22 13 23 14 24 25 26 17 28 18 20 32 33 34 1.4771 1.5038 1.465 0.9932 1.48 0.9877 1.4602 0.9921 1.2579 1.4651 1.4019 1.4293 1.3801 1.4129 1.0412 1.3293 1.4113 1.454 1.3192 1.5557 1.1036 1.5632 1.1008 1.5515 1.104 1.539 1.1049 1.1075 1.1017 1.409 1.0885 1.4722 1.5135 1.0988 1.1067 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 12 14 10 10 15 15 15 19 16 18 1 1 1 6 6 11 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 14 4 4 4 13 13 25 6 6 7 6 6 8 8 8 15 5 5 9 7 7 9 19 19 19 32 32 33 1 2 3 4 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 27 29 31 15 16 16 19 30 30 17 19 6 11 21 11 21 21 10 12 22 12 22 22 11 13 23 13 23 23 12 14 24 14 24 24 13 25 26 25 26 26 7 17 17 8 28 28 15 18 18 9 17 17 9 20 20 32 33 34 33 34 34 110.9416 109.727 110.1189 108.2202 133.642 121.5449 104.6835 116.3285 122.918 120.7533 105.2669 122.5457 114.0024 104.3885 105.9784 118.2386 104.77 108.8346 110.1608 110.4117 104.5681 105.8023 113.3572 112.6162 112.3702 110.0069 108.8477 105.3888 108.5118 111.7104 106.3812 108.7294 104.8683 117.2041 111.2217 107.7225 109.4864 111.5112 105.7372 110.7852 110.334 108.8689 130.4628 107.0974 122.4394 113.0457 120.9256 126.0286 109.9029 129.4679 120.6293 120.6565 125.7325 113.6109 124.4428 115.0771 120.4768 108.427 111.0024 111.7818 108.1378 109.2595 108.1559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 10 10 10 27 27 27 29 29 29 31 31 31 15 15 15 16 16 16 10 10 16 16 10 10 15 15 19 19 30 30 15 15 30 30 17 17 16 16 19 19 18 18 1 1 1 6 6 6 21 21 21 2 2 2 10 10 10 22 22 22 3 3 3 11 11 11 23 23 23 1 1 1 12 12 12 24 24 24 6 6 7 7 8 8 15 15 7 7 7 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 19 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 16 16 17 17 18 18 19 19 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 17 17 17 17 18 18 18 18 20 20 20 20 20 6 11 21 12 14 24 10 12 22 11 13 23 13 25 26 1 11 21 1 11 21 7 17 7 17 8 28 8 28 6 17 6 17 9 20 9 20 6 28 15 18 5 17 7 20 2 12 22 2 12 22 2 12 22 3 13 23 3 13 23 3 13 23 1 14 24 1 14 24 1 14 24 4 25 26 4 25 26 4 25 26 8 18 8 18 5 9 5 9 32 33 34 32 33 -106.6009 23.8604 138.7041 -11.2227 115.8491 -129.1535 -51.1617 65.3355 -173.2879 -89.6055 153.3137 30.6118 -61.1512 61.8104 -180.0112 78.2235 -45.0001 -166.3706 -96.9488 139.8276 18.4571 3.9171 -176.3063 179.6651 -0.5583 176.9936 -2.9606 0.6033 -179.351 -180.0126 0.2404 -0.1658 -179.9128 -0.1939 -179.532 179.9558 0.6176 -0.3774 179.5741 0.0016 -179.9944 -179.4923 0.6386 -0.2753 179.0291 92.4818 -26.8606 -150.7475 -139.6056 101.052 -22.8349 -20.3343 -139.6768 96.4363 141.3247 -98.8728 20.9132 -99.4984 20.3041 140.0901 24.8524 144.6549 -95.5591 115.1342 -6.6965 -131.2214 -6.2188 -128.0496 107.4255 -123.8668 114.3025 -10.2224 62.4987 -60.8924 178.4724 -176.8964 59.7124 -60.9228 -50.6299 -174.021 65.3438 0.3679 -179.6357 -179.8335 0.1629 -0.4427 179.4185 179.5617 -0.5771 -167.5294 73.825 -47.029 13.1039 -105.5416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.14149999999984 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13234 0.85936 0.94500 0.89162 1.20259 1.08661 1.14987 0.33663 0.24689 0.36953 1.13228 0.85949 0.94351 0.90041 1.11095 1.16992 1.18652 0.30586 0.38616 0.41653 1.13225 0.85957 0.93489 0.91518 1.25107 1.16695 1.05582 0.47345 0.39887 0.29097 1.13230 0.85952 0.94405 0.89616 1.24015 1.22255 0.99772 0.47118 0.45020 0.21617 1.13244 0.85920 0.97636 0.83050 1.09116 1.24994 1.06831 0.21050 0.39722 0.33509 1.15925 0.83091 0.82786 0.71921 0.97901 0.99880 1.09434 0.08806 0.16917 0.33502 1.15913 0.83106 0.82104 0.77071 1.02259 0.99948 1.09843 0.22388 0.16804 0.36600 1.15982 0.83023 0.89276 0.76711 1.04729 0.93234 0.92571 0.11469 0.09527 0.25761 1.15972 0.83033 0.88648 0.71568 1.03921 1.02099 0.88672 0.09123 0.20758 0.18040 1.17447 0.81399 0.75117 0.59378 0.76546 0.92855 0.84073 0.05614 0.15449 0.08896 1.17441 0.81402 0.74603 0.54476 0.87234 0.80253 0.89335 0.11291 0.04094 0.15993 1.17442 0.81402 0.74488 0.59140 0.89491 0.77560 0.89216 0.15997 0.04406 0.12319 1.17446 0.81391 0.75315 0.53844 0.90726 0.79604 0.85373 0.15146 0.01706 0.07679 1.17435 0.81421 0.74526 0.61832 0.87708 0.90713 0.82830 0.11948 0.14953 0.12812 1.17426 0.81409 0.76151 0.20710 0.90210 0.82242 0.86450 0.00065 -0.01362 0.12838 1.17442 0.81416 0.77953 0.42466 0.83848 0.89757 0.82729 0.12237 0.15340 0.19039 1.17426 0.81399 0.75256 0.45199 0.90233 0.86021 0.86133 0.03705 0.10460 0.21101 1.17444 0.81397 0.79017 0.23783 0.89397 0.84713 0.79212 0.10891 0.18889 0.14966 1.17451 0.81417 0.78359 0.28031 0.83771 0.85726 0.82540 0.12608 0.01422 0.11632 1.17415 0.81430 0.72436 0.71586 0.95206 0.89174 0.91116 0.25904 0.17098 0.17752 0.50592 0.24355 0.50825 0.20238 0.51270 0.20568 0.50824 0.22523 0.51340 0.25044 0.50771 0.24042 0.48758 0.16425 0.51425 0.21586 0.48088 0.13799 0.47432 0.14624 0.49009 0.16139 0.50024 0.21742 0.50838 0.26003 0.50782 0.25596 12.1627 -0.5762 -4.7804 13.0811 -145.8299 -116.6996 -112.6386 -7.8224 4.2160 -9.6268 -20.7738 8.3564 12.4174 -7.8224 4.2160 -9.6268 188.1969 -50.6915 -30.9516 -9.2438 -51.9558 -75.5128 9.3576 21.4502 -20.4349 -27.8778 -4353.0609 -1718.3653 -942.5232 39.2689 156.5074 -6.8777 -29.4865 150.5482 59.0161 -1024.8631 -834.4575 -503.4864 -1.3149 29.2797 66.2537 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 0 268.14149999999984 AuxInfo=1/0/N:20,14,16,19,13,17,12,11,15,18,10,8,7,9,6,4,3,2,5,1/CRV:3.3,4.3,6.3,9.3,10.3,12.2,14.2,19.1/rA:34OOOOO1NNN2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s19;s10;s11;s12;s13;s14;s14;s2;s16;s3;s7;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.162660 0.000000 3.446806 3.694402 0.000000 2.899559 5.680576 4.218376 0.000000 6.811876 8.191323 6.904524 7.655796 0.000000 2.467599 3.720815 3.776561 4.653648 4.691966 0.000000 3.842483 4.911302 2.749317 4.789002 4.157763 2.526034 0.000000 4.479367 5.838412 5.796233 6.171921 3.104690 2.301653 3.622748 0.000000 5.934363 7.169008 5.036098 6.482780 2.358329 4.159608 2.417595 3.818050 0.000000 1.477132 2.477370 3.360499 4.220682 6.142861 1.465091 3.309403 3.671971 5.377548 0.000000 2.396668 1.465030 2.528847 4.790122 6.931633 2.592933 3.461858 4.832109 5.765299 1.555653 0.000000 2.446372 2.487426 1.480026 3.882606 7.437399 3.438866 3.490130 5.703019 5.905724 2.487579 1.563188 0.000000 1.503819 3.306969 2.483741 2.449458 7.440481 3.413673 3.833835 5.552806 6.108079 2.455866 2.477493 1.551520 0.000000 2.473095 4.770033 2.766234 1.460182 7.106384 3.938971 3.670584 5.733645 5.635589 3.487281 3.717017 2.637964 1.538980 0.000000 3.390145 4.658525 3.581391 4.872420 3.679996 1.401863 1.380073 2.308902 2.775070 2.635651 3.313829 3.808541 3.921792 4.007881 0.000000 3.408723 4.687505 5.203203 5.530010 4.342647 1.429310 3.604440 1.329322 4.567601 2.525968 3.822216 4.812180 4.627119 5.090651 2.241414 0.000000 4.467233 5.827876 4.959936 5.810157 2.431612 2.260961 2.444590 1.411317 2.448751 3.712261 4.588365 5.205132 5.200642 5.161597 1.409006 2.178744 0.000000 5.734486 7.080833 5.646817 6.632096 1.257897 3.661432 2.901151 2.607809 1.454032 5.069476 5.768288 6.203200 6.261877 5.961458 2.503279 3.622965 1.472214 0.000000 5.176031 6.272068 3.777497 5.688643 3.561280 3.734701 1.412865 4.157891 1.319192 4.692537 4.836817 4.776026 5.102294 4.654099 2.372842 4.538487 2.763586 2.432755 0.000000 6.033371 6.917950 3.810950 6.129875 4.818547 4.991031 2.469730 5.664142 2.460957 5.695443 5.518760 5.121225 5.593132 4.990139 3.729634 5.957885 4.275847 3.825232 1.513513 0.000000 2.073008 2.475822 4.378645 4.950078 6.631334 2.046669 4.286277 3.828677 6.182784 1.103606 2.178650 3.348644 3.272976 4.418214 3.411399 2.525392 4.233390 5.674421 5.629179 6.713062 0.000000 3.340210 2.041886 2.623592 5.611368 6.555338 2.737445 3.186584 4.739960 5.337807 2.233740 1.100778 2.231300 3.391371 4.417295 3.153162 3.921864 4.359167 5.407303 4.435761 5.088303 2.804226 0.000000 3.235238 2.484911 2.113090 4.490816 8.504874 4.450369 4.509884 6.736960 6.915517 3.347233 2.181373 1.104047 2.212110 3.342956 4.881158 5.783905 6.276740 7.267066 5.739526 5.917171 4.016076 2.792204 0.000000 2.082075 3.540369 3.305114 2.597228 8.497844 4.347466 4.936353 6.474923 7.204849 3.203849 3.140296 2.206611 1.104917 2.150477 4.990088 5.457073 6.238209 7.337317 6.192976 6.611191 3.777326 4.150350 2.366979 0.000000 2.738110 5.029964 2.645972 2.131797 6.070139 3.433593 2.748781 4.998757 4.552195 3.401148 3.755413 2.917424 2.191940 1.107470 3.178988 4.565235 4.259452 4.926960 3.616763 4.053151 4.422146 4.237844 3.829301 3.081017 0.000000 3.437899 5.265941 2.764940 2.053865 7.820686 4.871678 4.191770 6.699099 6.116790 4.374028 4.282799 2.916907 2.181830 1.101652 4.800839 6.100284 5.996433 6.654838 5.024292 5.030038 5.328407 4.906123 3.361007 2.523268 1.797015 0.000000 2.877689 0.993244 4.120101 5.332308 8.651721 4.011458 5.415273 6.131363 7.701704 2.598701 2.028589 2.716340 3.101397 4.634650 5.084139 4.891067 6.235326 7.553622 6.815493 7.490575 2.439682 2.881376 2.635516 3.068597 5.067574 5.166871 0.000000 3.573955 4.697730 5.879593 5.892000 5.261681 2.197041 4.606204 2.157362 5.652031 2.773706 4.137420 5.243240 4.964488 5.608871 3.276883 1.088527 3.241445 4.654887 5.610393 7.006355 2.328640 4.376591 6.113945 5.629250 5.256674 6.654495 4.757096 0.000000 4.304571 3.902427 0.987691 5.112723 7.484980 4.526606 3.373985 6.514649 5.521127 4.081565 2.960070 2.042461 3.305590 3.665936 4.294127 5.942115 5.640483 6.238414 4.236980 4.026447 5.021018 2.824661 2.240696 3.975007 3.593315 3.480060 4.445378 6.609460 0.000000 3.558550 4.383284 1.719254 4.434730 5.197464 2.862130 1.041199 4.441589 3.342857 3.170149 2.945819 2.646171 3.195841 3.126652 2.133181 4.164849 3.399395 3.941621 2.141198 2.630227 4.230123 2.753745 3.599736 4.261345 2.392993 3.484226 4.884916 5.055299 2.364098 0.000000 2.512614 5.571498 4.584189 0.992077 7.230857 4.176666 4.741839 5.521573 6.341653 3.833512 4.701718 4.104848 2.624712 2.005549 4.546504 4.856528 5.347878 6.274618 5.692636 6.364733 4.435750 5.541418 4.820705 2.857672 2.401932 2.879627 5.187966 5.130612 5.532849 4.557587 0.000000 6.967561 7.993605 4.884975 6.848875 4.767051 5.834629 3.373347 6.179674 2.543847 6.660786 6.583080 6.193814 6.571263 5.830853 4.496047 6.657764 4.769714 3.994945 2.132956 1.098817 7.658997 6.142860 6.996169 7.583792 4.852548 5.847367 8.558267 7.732678 5.091142 3.679831 7.073346 0.000000 6.409370 6.772634 3.788987 6.799375 5.386649 5.310680 2.874643 6.120067 3.105186 5.908325 5.471391 5.149028 5.906642 5.529444 4.139000 6.336846 4.771732 4.399852 2.171706 1.106741 6.891289 4.874614 5.821186 6.899113 4.699229 5.502322 7.451318 7.356599 3.742372 2.853325 7.062474 1.785898 0.000000 5.711115 6.783146 3.342405 5.415976 5.586764 5.137303 2.695271 6.108776 3.268112 5.623313 5.397293 4.701548 5.051932 4.280057 4.022477 6.235447 4.780975 4.533693 2.180728 1.105791 6.700785 5.147738 5.434187 5.992460 3.442238 4.149620 7.258710 7.234193 3.606328 2.526413 5.792159 1.797705 1.791744 0.000000 0.4954713 0.2541515 0.2230400 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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9979 LenP2D= 32664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.42D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1020.97984723886 -1020.14860421272 0.831243026144 -1020.96952969882 -0.820925486097 -1021.30921276447 -0.339683065652 -1021.36541105130 -0.056198286828 -1021.37965851460 -0.014247463306 -1021.38453419330 -0.004875678698 -1021.38508127765 -0.000547084353 -1021.38513381343 -0.000052535775 -1021.38513781888 -0.000004005450 -1021.38503919795 0.000098620929 -1021.38503835546 0.000000842488 -1021.38503982836 -0.000001472899 -1021.38503991661 -0.000000088253 -1021.38503995059 -0.000000033980 -1021.38503995172 -0.000000001126 -1021.38503995186 -0.000000000136 -1021.38503995191 -0.000000000055 -1021.38503995191 0.000000000001 -1021.38503995 19 1.017640641146e+03 -5.747585536850e+03 2.029276356190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.78516010e+00 -2.26681844e-01 -1.88074644e+00 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 8 8 8 8 8 7 7 7 7 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 0.010027691 -0.011024368 0.018161645 0.014244946 -0.024465369 -0.018389488 -0.009619424 0.023053331 -0.014791625 0.012271536 0.014165819 0.022004760 -0.076381916 -0.013089142 0.032489568 -0.015681144 -0.009918205 0.004619220 -0.011830956 -0.005380359 0.006524384 -0.001016796 -0.007783527 0.005814715 -0.010795034 0.006948687 -0.000363715 -0.012000885 -0.006408158 0.003998254 -0.005084540 -0.000808518 0.002618529 0.000812327 -0.003758133 0.003746141 0.009726551 0.000784080 0.000245581 0.002866364 0.013452866 -0.011077576 -0.003504979 -0.000690659 -0.002282967 0.003692841 0.017919434 -0.014007848 0.005200932 0.000876976 -0.001424844 0.074280221 0.009924208 -0.030070219 0.021729554 -0.015193528 0.002032547 -0.008758915 0.017679536 -0.006407861 -0.009879718 0.007853948 -0.009028686 0.003993994 0.002763515 0.009454551 -0.003049126 -0.004553174 0.002380925 -0.006357569 0.009837256 -0.005919336 -0.001862055 -0.002926785 -0.005232193 -0.002597043 -0.008404227 0.001912032 0.003012612 -0.001286309 0.002554080 0.002312011 -0.005217114 0.002234310 -0.001320156 0.001627481 -0.002729316 0.004293309 0.005310104 -0.004024509 0.000437688 -0.002467291 0.004686502 0.002446870 -0.006228165 0.002372644 0.003225688 -0.002381869 -0.003473561 0.005165123 -0.000212341 0.001373355 0.076381916 0.014390361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1021.40966553822 -1021.40971080430 -0.000045266082 -1021.40970983458 0.000000969726 -1021.40977514826 -0.000065313679 -1021.40977512410 0.000000024161 -1021.40977539968 -0.000000275587 -1021.40977569764 -0.000000297958 -1021.40977573806 -0.000000040418 -1021.40977573970 -0.000000001638 -1021.40977574001 -0.000000000309 -1021.40977574003 -0.000000000029 -1021.40977574004 -0.000000000006 -1021.40977574 12 1.016998634052e+03 -5.718379725639e+03 2.014844783221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.847084 -18.819743 -18.819720 -18.779432 -18.717276 -14.093079 -14.066910 -14.009233 -13.989215 -10.045497 -10.025979 -10.019861 -10.006020 -10.002153 -9.999824 -9.986762 -9.975990 -9.975294 -9.938984 -9.914318 -1.020492 -1.002299 -0.984194 -0.968890 -0.947851 -0.928773 -0.912763 -0.845617 -0.817523 -0.761979 -0.741902 -0.724120 -0.676466 -0.659342 -0.626533 -0.601764 -0.587152 -0.581309 -0.575765 -0.547698 -0.543404 -0.524092 -0.505222 -0.488775 -0.475798 -0.465721 -0.460091 -0.443237 -0.436676 -0.426967 -0.418331 -0.409739 -0.403638 -0.400142 -0.395713 -0.383571 -0.375154 -0.366132 -0.351064 -0.345883 -0.334511 -0.330724 -0.327343 -0.319839 -0.299942 -0.284459 -0.275307 -0.260211 -0.255046 -0.241199 -0.231864 -0.213687 -0.199736 -0.180776 -0.065331 -0.051507 -0.048291 -0.024923 -0.010971 0.001446 0.024482 0.031999 0.053175 0.058512 0.063713 0.075947 0.080545 0.087076 0.092240 0.094899 0.097868 0.108086 0.110812 0.115383 0.126523 0.132886 0.139936 0.152050 0.153989 0.155929 0.165753 0.170146 0.184654 0.197970 0.202751 0.208410 0.214844 0.223104 0.231385 0.234849 0.247985 0.254460 0.261235 0.267712 0.271590 0.275213 0.283378 0.297725 0.306613 0.309120 0.311930 0.323150 0.326957 0.337746 0.341487 0.348276 0.356745 0.361288 0.369605 0.380827 0.387277 0.388170 0.394007 0.403620 0.410729 0.415318 0.437767 0.448433 0.461462 0.470158 0.490903 0.500016 0.508525 0.532073 0.545847 0.565261 0.575578 0.583774 0.601940 0.605859 0.616718 0.632650 0.636200 0.649190 0.674595 0.680502 0.695049 0.705821 0.734306 0.752608 0.761266 0.764017 0.789996 0.801248 0.801971 0.814755 0.825045 0.839441 0.840663 0.860607 0.879676 0.889580 0.892272 0.902232 0.921187 0.934747 0.939368 0.976680 0.979725 0.992605 0.998108 1.005072 1.027406 1.032468 1.054904 1.062964 1.066494 1.073506 1.111159 1.130440 1.142817 1.166837 1.188007 1.196026 1.212706 1.254547 1.258420 1.323127 1.379652 1.418342 1.421074 1.495316 1.537777 1.591531 1.672360 1.704385 1.739615 1.782353 22.342983 22.374498 22.422940 22.465788 22.487368 22.511967 22.565055 22.571802 22.601251 22.610420 22.693100 31.474763 31.498205 31.531620 31.547977 41.438917 41.460443 41.471949 41.506748 41.588219 29.117990 29.117188 29.117924 29.118682 29.117126 22.044421 22.043370 22.046600 22.045080 15.959416 15.958756 15.958449 15.953813 15.957922 15.957877 15.956729 15.954621 15.958640 15.952263 15.955149 2.315503 2.459136 2.476438 1.990351 2.549687 2.241316 2.239092 2.069201 2.126735 1.845282 1.831337 1.694624 1.610726 1.730760 1.683223 1.702490 1.700714 1.707884 1.620413 1.519426 1.556525 1.509345 1.668151 1.579437 1.520967 1.556153 1.582822 1.759535 1.280236 1.372048 1.626031 1.561195 1.544305 1.145610 1.491581 1.496743 2.059357 1.168511 1.555000 2.008093 1.504991 2.377614 2.214043 2.284131 2.161078 2.078282 2.338148 1.917954 1.647613 2.265559 1.990019 2.079659 1.833161 2.359063 1.889669 1.809580 2.070460 1.918766 1.483646 2.107430 1.518381 1.682168 1.930584 1.976254 1.575529 1.712645 1.614197 1.938167 2.156756 1.946155 1.471665 1.693955 1.507041 1.860471 2.044461 1.652082 1.564033 1.464604 1.842140 1.739725 1.911806 1.684680 1.716786 1.855430 1.819772 1.923747 1.963141 1.995495 1.808206 1.403765 1.532837 1.646366 1.658119 1.966772 1.664529 1.686780 1.881493 1.522249 2.072161 1.664949 2.197990 2.242289 2.081744 1.936306 1.929504 2.086422 2.076610 1.593467 2.103240 1.958206 2.162429 1.832541 1.869366 1.857446 1.515115 2.223870 2.514695 1.822299 2.734122 2.689264 1.839756 2.125266 1.970269 3.196982 2.243532 3.279207 2.353315 2.448927 2.549144 2.433005 2.239845 2.334086 2.128335 2.375293 2.279223 2.340224 2.378833 2.417024 2.453427 2.588011 2.573613 2.698521 2.736096 2.707251 2.951016 2.711354 2.628790 2.941100 2.905108 2.821849 2.680617 2.785221 2.816430 2.728067 2.768431 2.927647 2.759486 2.750300 2.913507 2.853329 2.873001 2.878719 2.876855 2.664092 2.722373 2.824282 2.753878 2.763165 2.735639 2.834301 2.926522 3.071585 2.826891 3.046403 2.860575 2.935729 2.681930 3.069735 3.604305 3.987562 3.871491 3.985452 3.911929 4.943456 4.916981 4.994410 5.215500 5.135449 57.411585 57.412664 57.409680 57.409903 57.401699 57.397677 57.397137 57.384473 57.377953 57.386171 57.395227 80.073470 80.071768 80.070203 80.068346 105.846993 105.848970 105.850177 105.843416 105.842962 1.016998634052D+03 PT7915.700S 2018-04-10T10:23:23.000+02:00 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 O O O O O N N N N 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 -0.220445 -0.411619 -0.479024 -0.430001 -0.150726 -0.201615 -0.460374 -0.022812 -0.018333 -0.167736 -0.161228 -0.214624 -0.082288 -0.361777 0.338620 -0.222263 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1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13245 0.85928 0.94960 0.91629 1.16394 1.09073 1.13898 0.32461 0.29222 0.38338 1.13237 0.85942 0.94901 0.91484 1.09350 1.17559 1.16394 0.30868 0.42069 0.39677 1.13227 0.85957 0.93354 0.92672 1.22510 1.17418 1.05925 0.46838 0.42590 0.29506 1.13236 0.85948 0.94811 0.90519 1.27051 1.18697 0.97903 0.47834 0.40795 0.25827 1.13255 0.85913 0.97881 0.85829 1.06475 1.24667 1.05401 0.23898 0.41491 0.35275 1.15922 0.83093 0.82835 0.70750 0.97325 1.01083 1.10006 0.08034 0.17648 0.33204 1.15911 0.83107 0.82388 0.75252 1.03491 1.00327 1.09529 0.22585 0.15401 0.36168 1.15987 0.83018 0.89627 0.77823 1.03833 0.93292 0.91950 0.10115 0.10636 0.25539 1.15979 0.83027 0.88992 0.73688 1.02786 1.01088 0.88393 0.08655 0.19983 0.19176 1.17448 0.81400 0.75002 0.59017 0.75953 0.93148 0.83799 0.05188 0.15004 0.08289 1.17446 0.81403 0.74557 0.55883 0.83888 0.79166 0.91642 0.11129 0.03362 0.17113 1.17448 0.81400 0.74326 0.60740 0.86390 0.77597 0.89946 0.12884 0.03299 0.14623 1.17448 0.81395 0.74993 0.54450 0.91056 0.80413 0.82710 0.17017 0.03836 0.06787 1.17439 0.81420 0.74600 0.60453 0.95143 0.91031 0.73102 0.20379 0.12041 0.06124 1.17423 0.81408 0.76253 0.18259 0.90185 0.82972 0.87133 -0.00359 -0.00703 0.13345 1.17440 0.81415 0.77925 0.41920 0.84975 0.89258 0.82937 0.12856 0.15372 0.19014 1.17427 0.81400 0.75386 0.44666 0.90535 0.85845 0.85552 0.02715 0.10875 0.20725 1.17450 0.81401 0.78796 0.27149 0.88071 0.83607 0.78148 0.10316 0.19148 0.16044 1.17450 0.81419 0.78155 0.28996 0.84097 0.85763 0.81978 0.12501 0.01846 0.12256 1.17418 0.81431 0.72501 0.71806 0.94926 0.88483 0.90718 0.24284 0.17517 0.18528 0.51284 0.23444 0.51289 0.20258 0.51283 0.19986 0.51347 0.22852 0.51332 0.27144 0.51305 0.25536 0.48421 0.15640 0.51106 0.22050 0.47859 0.13597 0.46295 0.14502 0.48239 0.15863 0.50390 0.21047 0.50570 0.26096 0.50693 0.26912 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 O O O O O N N N N 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 -0.251468 -0.414805 -0.499975 -0.426202 -0.200853 -0.199008 -0.441595 -0.018208 -0.017683 -0.142471 -0.155887 -0.186525 -0.101050 -0.317318 0.340856 -0.231132 -0.151256 -0.001299 0.155391 -0.776123 0.252715 0.284533 0.287315 0.258010 0.215236 0.231592 0.359393 0.268448 0.385436 0.392034 0.358978 0.285632 0.233331 0.223956 0.00000 4.90064454e+00 -2.10095618e-04 -2.43751990e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.4562 -0.0005 -6.1956 13.9119 -152.0706 -115.8252 -116.4424 -4.2584 1.6348 -12.6222 -23.9579 12.2876 11.6703 -4.2584 1.6348 -12.6222 208.5364 -32.1357 -64.0548 -3.1650 -32.8076 -85.5759 -10.0897 5.6491 -20.8413 -40.5340 -4661.5048 -1686.0891 -995.6582 124.1199 126.3726 86.8637 -3.1594 38.5974 27.9485 -1035.1020 -959.8387 -519.3690 -34.2759 38.5519 33.9889 0 -1021.4097757 4.763E-9 2.175E-5 -17.8121037,9.1354999,8.6766038,-3.1660195,1.2154621,-9.3842788 C01 [X(C11H14N4O5)] 4.9006445 -0.0002101 -2.4375199 @ 0.000005689 0.000027978 0.000047801 -0.000035946 0.000041983 0.000013620 0.000036764 0.000014173 0.000009156 0.000000674 0.000006299 0.000020991 -0.000035801 -0.000005307 0.000002701 0.000017827 -0.000042941 0.000033265 0.000007735 -0.000018525 0.000035990 0.000001569 -0.000018651 0.000004067 -0.000003266 0.000025029 0.000008226 -0.000055514 0.000002070 -0.000044135 0.000070166 -0.000075967 -0.000013632 -0.000020650 0.000030472 0.000009487 0.000001719 0.000011696 -0.000006899 -0.000002905 -0.000015723 -0.000019970 -0.000004758 0.000017636 -0.000033899 -0.000004344 0.000016970 -0.000014210 -0.000006245 0.000019500 -0.000018447 0.000040296 -0.000038520 0.000004231 -0.000050737 0.000008936 -0.000014067 0.000014864 0.000029909 0.000017593 0.000000640 0.000000622 0.000003768 -0.000007102 0.000009393 0.000003832 0.000009017 0.000013409 0.000008577 0.000004091 0.000000489 -0.000007175 -0.000007364 0.000003090 0.000001666 0.000000350 -0.000001240 0.000004224 0.000006028 -0.000006167 -0.000008069 0.000000612 -0.000003890 -0.000000726 -0.000008645 -0.000009203 -0.000006855 -0.000000122 0.000010480 -0.000017095 -0.000003957 -0.000004705 0.000001930 -0.000003674 -0.000036002 0.000001015 0.000008294 -0.000003139 -0.000021862 0.000024693 -0.000010154 -0.000005097 268.14149999999984 AuxInfo=1/0/N:20,14,16,19,13,17,12,11,15,18,10,8,7,9,6,4,3,2,5,1/CRV:3.3,4.3,6.3,9.3,10.3,12.2,14.2,19.1/rA:34OOOOO1NNN2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s19;s10;s11;s12;s13;s14;s14;s2;s16;s3;s7;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000292117 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H14N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.14149999999984 0 1 AuxInfo=1/0/N:20,14,16,19,13,17,12,11,15,18,10,8,7,9,6,4,3,2,5,1/CRV:3.3,4.3,6.3,9.3,10.3,12.2,14.2,19.1/rA:34OOOOO1NNN2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s19;s10;s11;s12;s13;s14;s14;s2;s16;s3;s7;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27008.inp" -scrdir="/scratch/" chk=000292117-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292117 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 16 16 16 16 16 14 14 14 14 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 15.9949146 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 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 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 (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| 0.000244 0.000062 0.117631 0.029583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.204296e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1665.1265304949 228 536 228 74 74 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 34 34 34 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 0 268.14149999999984 AuxInfo=1/0/N:20,14,16,19,13,17,12,11,15,18,10,8,7,9,6,4,3,2,5,1/CRV:3.3,4.3,6.3,9.3,10.3,12.2,14.2,19.1/rA:34OOOOO1NNN2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s19;s10;s11;s12;s13;s14;s14;s2;s16;s3;s7;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.162660 0.000000 3.446806 3.694402 0.000000 2.899558 5.680575 4.218375 0.000000 6.811877 8.191324 6.904524 7.655796 0.000000 2.467599 3.720815 3.776561 4.653648 4.691967 0.000000 3.842483 4.911302 2.749317 4.789002 4.157763 2.526035 0.000000 4.479367 5.838412 5.796233 6.171921 3.104690 2.301653 3.622748 0.000000 5.934363 7.169008 5.036098 6.482780 2.358329 4.159609 2.417596 3.818051 0.000000 1.477133 2.477370 3.360499 4.220682 6.142861 1.465091 3.309402 3.671971 5.377548 0.000000 2.396668 1.465030 2.528847 4.790122 6.931634 2.592934 3.461858 4.832109 5.765299 1.555654 0.000000 2.446372 2.487426 1.480025 3.882605 7.437399 3.438866 3.490130 5.703020 5.905724 2.487580 1.563188 0.000000 1.503819 3.306969 2.483740 2.449457 7.440482 3.413673 3.833835 5.552806 6.108079 2.455866 2.477494 1.551520 0.000000 2.473095 4.770032 2.766234 1.460182 7.106385 3.938971 3.670584 5.733646 5.635589 3.487281 3.717017 2.637963 1.538980 0.000000 3.390146 4.658525 3.581391 4.872420 3.679997 1.401864 1.380073 2.308902 2.775070 2.635651 3.313829 3.808541 3.921793 4.007881 0.000000 3.408724 4.687505 5.203203 5.530010 4.342647 1.429310 3.604440 1.329322 4.567601 2.525968 3.822216 4.812180 4.627119 5.090652 2.241415 0.000000 4.467233 5.827876 4.959936 5.810156 2.431613 2.260962 2.444589 1.411317 2.448751 3.712261 4.588365 5.205132 5.200642 5.161597 1.409005 2.178744 0.000000 5.734486 7.080833 5.646817 6.632095 1.257898 3.661432 2.901151 2.607809 1.454033 5.069476 5.768288 6.203200 6.261877 5.961458 2.503278 3.622965 1.472214 0.000000 5.176031 6.272068 3.777497 5.688643 3.561281 3.734701 1.412865 4.157890 1.319192 4.692537 4.836817 4.776026 5.102294 4.654099 2.372842 4.538487 2.763586 2.432755 0.000000 6.033371 6.917950 3.810951 6.129875 4.818548 4.991032 2.469730 5.664142 2.460957 5.695443 5.518760 5.121225 5.593132 4.990139 3.729633 5.957885 4.275847 3.825233 1.513513 0.000000 2.073008 2.475823 4.378645 4.950078 6.631335 2.046669 4.286277 3.828677 6.182785 1.103606 2.178651 3.348645 3.272977 4.418215 3.411400 2.525393 4.233390 5.674421 5.629179 6.713063 0.000000 3.340210 2.041886 2.623592 5.611368 6.555338 2.737444 3.186584 4.739960 5.337807 2.233739 1.100778 2.231300 3.391371 4.417295 3.153162 3.921863 4.359166 5.407302 4.435761 5.088303 2.804226 0.000000 3.235238 2.484911 2.113090 4.490816 8.504875 4.450369 4.509883 6.736960 6.915518 3.347233 2.181372 1.104048 2.212110 3.342956 4.881158 5.783905 6.276740 7.267066 5.739526 5.917171 4.016076 2.792205 0.000000 2.082075 3.540369 3.305113 2.597227 8.497844 4.347466 4.936352 6.474923 7.204849 3.203849 3.140296 2.206611 1.104917 2.150477 4.990088 5.457073 6.238209 7.337317 6.192975 6.611191 3.777326 4.150350 2.366979 0.000000 2.738110 5.029964 2.645973 2.131796 6.070139 3.433593 2.748780 4.998756 4.552195 3.401148 3.755413 2.917424 2.191939 1.107471 3.178987 4.565235 4.259451 4.926959 3.616763 4.053151 4.422146 4.237844 3.829301 3.081017 0.000000 3.437899 5.265941 2.764941 2.053865 7.820687 4.871678 4.191771 6.699099 6.116790 4.374028 4.282800 2.916907 2.181830 1.101652 4.800840 6.100284 5.996433 6.654839 5.024292 5.030039 5.328408 4.906124 3.361007 2.523268 1.797016 0.000000 2.877690 0.993243 4.120101 5.332308 8.651721 4.011459 5.415273 6.131364 7.701705 2.598702 2.028589 2.716340 3.101397 4.634650 5.084140 4.891068 6.235326 7.553622 6.815493 7.490575 2.439683 2.881376 2.635516 3.068598 5.067574 5.166871 0.000000 3.573956 4.697730 5.879593 5.892000 5.261682 2.197041 4.606204 2.157362 5.652032 2.773707 4.137421 5.243240 4.964488 5.608872 3.276883 1.088527 3.241445 4.654886 5.610393 7.006355 2.328640 4.376591 6.113945 5.629250 5.256674 6.654496 4.757097 0.000000 4.304571 3.902426 0.987691 5.112722 7.484980 4.526606 3.373984 6.514649 5.521127 4.081565 2.960070 2.042460 3.305589 3.665935 4.294126 5.942114 5.640483 6.238413 4.236980 4.026446 5.021018 2.824661 2.240696 3.975006 3.593315 3.480061 4.445378 6.609460 0.000000 3.558550 4.383284 1.719254 4.434729 5.197465 2.862130 1.041199 4.441590 3.342858 3.170150 2.945819 2.646171 3.195841 3.126653 2.133181 4.164849 3.399395 3.941621 2.141197 2.630227 4.230124 2.753745 3.599736 4.261345 2.392993 3.484226 4.884916 5.055300 2.364098 0.000000 2.512613 5.571497 4.584188 0.992077 7.230857 4.176666 4.741838 5.521573 6.341653 3.833512 4.701718 4.104848 2.624712 2.005549 4.546504 4.856528 5.347878 6.274617 5.692636 6.364733 4.435750 5.541417 4.820705 2.857671 2.401931 2.879627 5.187966 5.130612 5.532848 4.557587 0.000000 6.967561 7.993604 4.884975 6.848874 4.767051 5.834630 3.373347 6.179673 2.543846 6.660786 6.583080 6.193813 6.571263 5.830853 4.496047 6.657764 4.769713 3.994945 2.132956 1.098817 7.658997 6.142860 6.996169 7.583792 4.852548 5.847368 8.558267 7.732679 5.091142 3.679831 7.073345 0.000000 6.409371 6.772634 3.788988 6.799375 5.386649 5.310681 2.874643 6.120067 3.105186 5.908326 5.471392 5.149028 5.906642 5.529444 4.139000 6.336846 4.771732 4.399852 2.171707 1.106740 6.891290 4.874614 5.821187 6.899114 4.699229 5.502322 7.451318 7.356599 3.742373 2.853325 7.062474 1.785897 0.000000 5.711115 6.783145 3.342405 5.415976 5.586764 5.137303 2.695271 6.108776 3.268112 5.623313 5.397292 4.701548 5.051931 4.280057 4.022476 6.235447 4.780974 4.533693 2.180728 1.105791 6.700786 5.147738 5.434187 5.992459 3.442238 4.149620 7.258710 7.234193 3.606328 2.526412 5.792159 1.797706 1.791744 0.000000 C11H14N4O5 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 0 268.14149999999984 AuxInfo=1/0/N:20,14,16,19,13,17,12,11,15,18,10,8,7,9,6,4,3,2,5,1/CRV:3.3,4.3,6.3,9.3,10.3,12.2,14.2,19.1/rA:34OOOOO1NNN2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s19;s10;s11;s12;s13;s14;s14;s2;s16;s3;s7;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4954713 0.2541515 0.2230400 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= 11026 NPrTT= 57078 LenC2= 9979 LenP2D= 32664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.42D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1021.00705192147 -1020.10894521003 0.898106711443 -1020.99263555085 -0.883690340816 -1021.33484748701 -0.342211936161 -1021.38817254906 -0.053325062048 -1021.40319487623 -0.015022327168 -1021.40897081799 -0.005775941763 -1021.40964437541 -0.000673557417 -1021.40972471110 -0.000080335696 -1021.40973613611 -0.000011425013 -1021.40976887916 -0.000032743043 -1021.40976823237 0.000000646789 -1021.40976940287 -0.000001170498 -1021.40976943970 -0.000000036836 -1021.40976949830 -0.000000058600 -1021.40976950456 -0.000000006256 -1021.40976950533 -0.000000000773 -1021.40976950536 -0.000000000027 -1021.40976950535 0.000000000005 -1021.40976951 19 1.016998699908e+03 -5.718379521051e+03 2.014844521143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789186. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 4.15D+02 1.24D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 2.74D+02 2.91D+00. 102 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.21D+00 1.11D-01. 102 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 7.32D-04 2.05D-03. 85 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.18D-07 3.52D-05. 13 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.44D-11 3.19D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 2.81D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.853 -0.882 168.714 -9.256 -12.388 112.737 397.618 14.043 304.656 -34.377 -34.505 187.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2887.500S 2018-04-10T10:35:35.000+02:00 -18.84710 -18.81973 -18.81971 -18.77943 -18.71727 -14.09309 -14.06691 -14.00924 -13.98922 -10.04549 -10.02598 -10.01986 -10.00602 -10.00215 -9.99983 -9.98677 -9.97600 -9.97530 -9.93900 -9.91432 -1.02049 -1.00230 -0.98419 -0.96889 -0.94785 -0.92878 -0.91277 -0.84562 -0.81753 -0.76198 -0.74190 -0.72412 -0.67647 -0.65934 -0.62654 -0.60177 -0.58715 -0.58131 -0.57577 -0.54770 -0.54341 -0.52409 -0.50523 -0.48877 -0.47580 -0.46572 -0.46009 -0.44324 -0.43668 -0.42697 -0.41833 -0.40974 -0.40364 -0.40015 -0.39572 -0.38357 -0.37516 -0.36613 -0.35107 -0.34588 -0.33451 -0.33072 -0.32734 -0.31984 -0.29994 -0.28446 -0.27530 -0.26021 -0.25505 -0.24120 -0.23186 -0.21369 -0.19974 -0.18077 -0.06533 -0.05150 -0.04829 -0.02493 -0.01097 0.00146 0.02450 0.03200 0.05317 0.05851 0.06371 0.07594 0.08054 0.08707 0.09224 0.09489 0.09786 0.10809 0.11081 0.11538 0.12652 0.13288 0.13993 0.15204 0.15399 0.15591 0.16575 0.17015 0.18465 0.19797 0.20275 0.20839 0.21484 0.22309 0.23138 0.23487 0.24798 0.25447 0.26120 0.26768 0.27159 0.27520 0.28335 0.29770 0.30662 0.30912 0.31191 0.32314 0.32693 0.33771 0.34150 0.34827 0.35677 0.36127 0.36961 0.38085 0.38727 0.38817 0.39401 0.40362 0.41072 0.41532 0.43774 0.44844 0.46147 0.47016 0.49095 0.50003 0.50855 0.53207 0.54582 0.56526 0.57557 0.58379 0.60194 0.60586 0.61672 0.63267 0.63621 0.64918 0.67458 0.68052 0.69508 0.70583 0.73430 0.75262 0.76127 0.76402 0.78999 0.80125 0.80197 0.81476 0.82506 0.83944 0.84066 0.86060 0.87968 0.88957 0.89227 0.90222 0.92119 0.93474 0.93934 0.97669 0.97971 0.99261 0.99809 1.00508 1.02738 1.03246 1.05491 1.06298 1.06650 1.07350 1.11115 1.13047 1.14281 1.16682 1.18799 1.19600 1.21271 1.25456 1.25842 1.32312 1.37966 1.41836 1.42106 1.49532 1.53780 1.59155 1.67236 1.70439 1.73962 1.78235 22.34298 22.37450 22.42294 22.46579 22.48736 22.51197 22.56505 22.57180 22.60125 22.61041 22.69310 31.47476 31.49820 31.53161 31.54798 41.43891 41.46044 41.47195 41.50676 41.58822 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 O O O O O N N N N 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 -0.251546 -0.414815 -0.499995 -0.426217 -0.200864 -0.199054 -0.441620 -0.018193 -0.017685 -0.142043 -0.156281 -0.186385 -0.101042 -0.317306 0.340865 -0.231230 -0.151297 -0.001239 0.155415 -0.776131 0.252662 0.284582 0.287321 0.258005 0.215235 0.231584 0.359382 0.268513 0.385449 0.392017 0.358979 0.285634 0.233336 0.223963 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 O O O O O N N N N C C C C C C C C C C C -0.251546 -0.055433 -0.114546 -0.067238 -0.200864 -0.199054 -0.049603 -0.018193 -0.017685 0.110620 0.128301 0.100936 0.156963 0.129513 0.340865 0.037283 -0.151297 -0.001239 0.155415 -0.033198 0.00000 4.94606852e+00 1.32578359e+00 -1.93281037e+00 1.98853180e+02 -8.82484574e-01 1.68713686e+02 -9.25620184e+00 -1.23883103e+01 1.12737313e+02 -16.3855 -11.0189 -3.9304 0.0006 0.0006 0.0007 7.8731 36.7839 53.3762 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.5613 36.6424 53.3455 72.6241 80.6449 94.8211 118.8590 132.4567 163.3171 189.1217 213.3909 224.9578 272.8325 289.6860 299.0306 303.9874 316.6305 338.8267 374.7115 383.1415 403.8389 411.8513 438.0533 450.8068 464.3391 503.2900 528.0902 592.1750 605.3045 635.7387 639.6875 659.7678 722.2560 736.4940 755.8053 758.2346 782.9836 791.4653 825.2027 863.7486 888.0651 906.5368 922.4807 944.6059 963.1410 965.9778 987.2495 1013.7524 1020.7852 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