Gaussian 09 GINC-KIMIK2070 CBGUSER 000216800 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.16749999999985 0 1 AuxInfo=1/0/N:21,19,18,12,15,8,9,11,16,20,10,14,13,17,7,6,5,4,3,1,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:38OOOO1NN2N2CCC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;s5s8;s8;s10;s10;s1s11;s3s13;s12s14;s5;s2s7s16;s1;s3;s4s7;s20;s8;s8;s9;s9;s11;s12;s15;s16;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14900.inp" -scrdir="/scratch/" chk=000216800.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 000216800 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 18 18 18 19 19 19 20 21 21 21 13 18 6 17 14 19 20 6 9 16 17 20 9 10 22 23 24 25 11 12 13 26 15 27 14 15 28 17 29 30 31 32 33 34 35 21 36 37 38 1.3742 1.4505 1.3582 1.489 1.3844 1.4494 1.2121 1.3141 1.4867 1.3788 1.2776 1.4231 1.5365 1.5053 1.1118 1.1123 1.121 1.116 1.404 1.3965 1.3991 1.0886 1.4015 1.0897 1.4251 1.3939 1.0883 1.4281 1.072 1.0948 1.0956 1.0957 1.0937 1.0973 1.0943 1.4985 1.0993 1.0992 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 14 6 6 9 2 17 9 9 9 10 10 22 5 5 5 8 8 24 8 8 11 10 10 13 10 10 15 1 1 11 3 3 13 12 12 14 5 5 17 2 2 7 1 1 1 30 30 31 3 3 3 33 33 34 4 4 7 20 20 20 36 36 37 1 2 3 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 18 17 19 9 16 16 5 20 10 22 23 22 23 23 8 24 25 24 25 25 11 12 12 13 26 26 15 27 27 11 14 14 13 15 15 14 28 28 17 29 29 7 16 16 30 31 32 31 32 32 33 34 35 34 35 35 7 21 21 36 37 38 37 38 38 118.1899 108.8563 117.184 121.616 113.0294 125.3447 108.2822 132.7483 111.6643 110.7884 108.5744 110.3313 110.41 104.8445 111.1111 109.2398 108.2033 110.0896 110.7892 107.305 119.6028 120.3045 120.0898 119.9507 121.4824 118.5669 120.4315 120.576 118.991 112.6384 127.615 119.745 115.3122 124.9721 119.7127 120.0683 118.983 120.9481 107.0613 126.6393 126.2992 121.4264 102.7707 135.5386 110.0871 109.9874 101.793 111.0262 111.8103 111.7743 110.26 101.6225 110.5277 111.0131 111.9385 111.0304 122.8347 124.7823 112.2102 110.7789 111.5728 111.3578 108.2773 108.1509 106.523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 13 13 13 17 6 6 19 19 14 14 14 9 16 6 6 6 16 16 16 6 6 9 9 20 20 17 17 10 10 10 22 22 22 23 23 23 9 9 22 22 23 23 8 8 12 12 8 8 11 11 10 10 26 26 10 10 27 27 1 1 11 11 3 3 13 13 5 5 29 29 4 4 4 7 7 7 1 1 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 20 20 20 20 20 20 13 13 18 18 18 6 17 17 14 14 19 19 19 6 6 9 9 9 9 9 9 16 16 16 16 17 17 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 21 21 11 14 30 31 32 5 7 16 13 15 33 34 35 2 2 8 24 25 8 24 25 17 29 17 29 2 16 4 21 5 24 25 5 24 25 5 24 25 11 12 11 12 11 12 13 26 13 26 15 27 15 27 1 14 1 14 14 28 14 28 3 15 3 15 12 28 12 28 2 7 2 7 36 37 38 36 37 38 -177.2688 3.1917 60.5398 -62.1118 179.2565 -0.0697 175.0203 0.0648 -172.7109 7.9239 -65.6189 176.5963 58.6769 178.9581 0.0475 -115.5267 6.1236 122.6382 63.2442 -175.1054 -58.5909 -0.0041 -179.8626 -178.8669 1.2747 18.3043 -168.7281 37.415 -147.1575 71.7053 -49.4476 -167.9789 -51.7091 -172.8619 68.6067 -166.3335 72.5137 -46.0177 91.3959 -87.9876 -144.9311 35.6853 -29.5021 151.1144 -179.132 0.8342 0.2528 -179.7809 178.9602 -0.5817 -0.4203 -179.9622 -179.4182 0.1616 0.6146 -179.8056 0.166 -179.5625 179.7151 -0.0133 -0.3038 179.0973 -179.8142 -0.4131 179.5889 -0.6881 0.2496 179.9726 -0.0362 -173.8868 179.8229 5.9723 1.367 -119.3452 121.7742 -173.9549 65.3329 -53.5477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10715 LenP2D= 33683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.77D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00282 0.00404 0.00467 0.00621 0.00717 0.00985 0.01090 0.01399 0.01517 0.01537 0.01812 0.01889 0.01970 0.01986 0.02059 0.02073 0.02087 0.02110 0.02129 0.02164 0.02416 0.02592 0.03401 0.04073 0.04238 0.04670 0.05263 0.05514 0.07299 0.07522 0.09281 0.09411 0.09907 0.10007 0.10078 0.10620 0.10900 0.12745 0.12884 0.14858 0.15921 0.15952 0.15998 0.16001 0.16010 0.16013 0.16035 0.16075 0.16131 0.16169 0.16496 0.16565 0.20683 0.22025 0.22197 0.22522 0.22809 0.23690 0.24534 0.24658 0.24761 0.24966 0.25052 0.25211 0.25451 0.25901 0.27027 0.29013 0.31512 0.32003 0.32228 0.32300 0.32366 0.32470 0.32795 0.33546 0.33584 0.33787 0.33831 0.33989 0.34174 0.34200 0.34349 0.34363 0.34496 0.34851 0.34998 0.35240 0.35816 0.36968 0.38535 0.39009 0.39159 0.41800 0.41988 0.43000 0.44559 0.45475 0.46152 0.46417 0.49069 0.50703 0.57194 0.57904 0.67124 0.77090 0.93151 RFO step: Lambda=-8.94614881D-08. 1 2 3 0.00129669 0.00000135 0.00000000 0.00000122 0.00000004 0.00000004 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 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 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 2.65265 2.79474 2.71498 2.84319 2.65280 2.77253 2.39521 2.58277 2.79884 2.58154 2.45719 2.66102 2.94022 2.87270 2.09004 2.09085 2.08298 2.08672 2.67670 2.67193 2.66389 2.07160 2.66777 2.07165 2.70590 2.67243 2.06667 2.69236 2.04738 2.09203 2.08098 2.07995 2.09157 2.07826 2.09129 2.87525 2.07919 2.08802 2.08800 2.06630 1.91670 2.05084 2.04379 2.01427 2.22341 1.80443 2.24268 1.97396 1.90311 1.85311 1.93241 1.93174 1.86474 1.95423 1.85144 1.88439 1.93188 1.93518 1.90391 2.10201 2.11377 2.06628 2.12640 2.11677 2.04001 2.10747 2.09679 2.07892 2.02966 2.17095 2.07999 2.03674 2.16557 2.08065 2.10543 2.07804 2.09970 1.89334 2.15280 2.23688 2.17973 1.79589 2.30561 1.92595 1.93875 1.82603 1.91872 1.91781 1.93489 1.93927 1.83256 1.94255 1.91487 1.91637 1.91662 2.16904 2.14422 1.96821 1.91973 1.92346 1.91769 1.91881 1.91649 1.86703 -2.33030 0.88937 0.98726 -1.14532 3.04922 0.01350 3.06468 -0.01674 3.13411 0.01573 -1.07285 3.14140 1.06869 3.07831 -0.00507 -1.90958 0.19959 2.23853 1.16581 -3.00820 -0.96926 -0.00581 -3.12946 -3.08216 0.07738 0.40542 -2.81525 0.39516 -2.80797 1.09723 -0.96466 -3.08012 -1.06083 -3.12272 1.04501 -3.06423 1.15707 -0.95839 1.47691 -1.61283 -2.66443 0.52902 -0.59994 2.59351 -3.09379 0.05201 -0.00266 -3.14005 3.09496 -0.04524 0.00419 -3.13601 -3.07669 -0.00888 0.06087 3.12868 0.00604 3.14067 -3.13694 -0.00230 -0.03930 3.08026 -3.10072 0.01884 3.10024 -0.03430 -0.01759 3.13105 0.01329 -3.06178 3.13581 0.06074 -0.06791 -2.18626 2.04383 3.13422 1.01587 -1.03723 0.00004 0.00003 0.00010 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00009 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00007 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00009 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00007 -0.00001 0.00005 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00001 0.00000 0.00001 0.00001 0.00007 0.00007 0.00011 -0.00021 -0.00005 -0.00001 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-0.00001 -0.00008 -0.00001 -0.00005 0.00001 -0.00024 -0.00012 0.00041 0.00043 -0.00009 -0.00017 -0.00009 -0.00021 -0.00029 -0.00021 -0.00010 -0.00018 -0.00010 0.00010 0.00013 0.00021 0.00024 0.00015 0.00018 0.00007 0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00005 0.00002 -0.00018 -0.00012 -0.00014 -0.00007 -0.00005 -0.00002 -0.00003 0.00000 0.00015 0.00018 0.00007 0.00010 0.00001 -0.00002 -0.00002 -0.00005 0.00009 -0.00001 0.00002 -0.00008 0.00042 0.00050 0.00045 0.00039 0.00047 0.00043 0.00005 0.00006 0.00021 -0.00008 0.00000 -0.00001 0.00002 0.00003 0.00003 -0.00007 -0.00008 -0.00007 0.00006 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00010 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00003 -0.00007 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00026 0.00006 -0.00002 0.00001 0.00000 -0.00006 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00002 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0.00165 0.00167 0.00012 0.00013 0.00032 -0.00030 -0.00006 -0.00002 -0.00010 -0.00005 0.00000 -0.00007 -0.00015 -0.00010 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00003 -0.00001 -0.00001 0.00004 0.00000 0.00003 0.00000 0.00000 0.00016 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00004 -0.00003 -0.00009 -0.00004 0.00010 -0.00005 0.00005 0.00001 -0.00003 0.00055 0.00008 0.00002 -0.00005 0.00006 -0.00004 -0.00006 0.00008 0.00001 0.00000 0.00001 -0.00005 -0.00005 -0.00004 0.00005 -0.00001 0.00000 -0.00006 0.00006 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00004 0.00002 -0.00004 0.00002 -0.00006 0.00024 -0.00018 -0.00003 0.00009 -0.00007 -0.00003 -0.00005 0.00000 0.00007 0.00003 -0.00003 0.00002 0.00003 0.00000 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00004 0.00017 -0.00020 0.00008 -0.00004 0.00038 0.00034 0.00019 0.00016 0.00022 -0.00015 0.00010 0.00023 -0.00001 -0.00005 0.00008 0.00009 0.00009 0.00005 0.00001 0.00024 0.00030 0.00025 0.00029 0.00036 0.00030 0.00015 0.00020 0.00010 0.00015 0.00008 -0.00008 0.00096 0.00104 0.00028 0.00021 0.00030 0.00014 0.00007 0.00016 0.00024 0.00016 0.00026 0.00014 0.00008 0.00026 0.00020 0.00019 0.00013 0.00001 -0.00003 0.00007 0.00003 -0.00004 0.00000 -0.00010 -0.00006 -0.00004 0.00000 0.00000 0.00004 0.00006 0.00007 0.00002 0.00003 -0.00004 0.00000 -0.00008 -0.00005 0.00006 0.00005 0.00002 0.00001 -0.00022 -0.00008 -0.00027 -0.00013 0.00195 0.00220 0.00218 0.00187 0.00212 0.00210 2.65277 2.79487 2.71530 2.84290 2.65274 2.77251 2.39511 2.58272 2.79884 2.58147 2.45704 2.66091 2.94026 2.87270 2.09005 2.09086 2.08296 2.08672 2.67675 2.67190 2.66387 2.07159 2.66781 2.07165 2.70593 2.67243 2.06667 2.69253 2.04738 2.09201 2.08098 2.07995 2.09157 2.07826 2.09130 2.87525 2.07922 2.08806 2.08797 2.06621 1.91665 2.05094 2.04374 2.01431 2.22342 1.80440 2.24323 1.97404 1.90312 1.85306 1.93247 1.93170 1.86468 1.95431 1.85145 1.88440 1.93190 1.93513 1.90386 2.10197 2.11382 2.06628 2.12639 2.11671 2.04008 2.10747 2.09682 2.07889 2.02966 2.17093 2.08002 2.03675 2.16560 2.08061 2.10545 2.07800 2.09971 1.89328 2.15304 2.23670 2.17971 1.79598 2.30553 1.92592 1.93870 1.82603 1.91879 1.91785 1.93486 1.93929 1.83259 1.94255 1.91483 1.91637 1.91660 2.16905 2.14423 1.96819 1.91976 1.92342 1.91785 1.91861 1.91657 1.86699 -2.32992 0.88971 0.98746 -1.14516 3.04943 0.01335 3.06478 -0.01651 3.13410 0.01568 -1.07278 3.14150 1.06879 3.07836 -0.00506 -1.90935 0.19990 2.23879 1.16610 -3.00784 -0.96895 -0.00566 -3.12925 -3.08206 0.07753 0.40550 -2.81534 0.39613 -2.80693 1.09751 -0.96446 -3.07982 -1.06069 -3.12265 1.04517 -3.06399 1.15723 -0.95814 1.47705 -1.61275 -2.66417 0.52922 -0.59975 2.59364 -3.09378 0.05199 -0.00259 -3.14001 3.09492 -0.04524 0.00409 -3.13607 -3.07673 -0.00888 0.06087 3.12871 0.00610 3.14074 -3.13692 -0.00228 -0.03934 3.08026 -3.10080 0.01880 3.10030 -0.03426 -0.01757 3.13106 0.01307 -3.06186 3.13554 0.06061 -0.06596 -2.18406 2.04601 3.13609 1.01799 -1.03513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000018 0.008271 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.351742e-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 1 1 2 2 3 3 4 5 5 5 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 18 18 18 19 19 19 20 21 21 21 13 18 6 17 14 19 20 6 9 16 17 20 9 10 22 23 24 25 11 12 13 26 15 27 14 15 28 17 29 30 31 32 33 34 35 21 36 37 38 1.4037 1.4789 1.4367 1.5046 1.4038 1.4672 1.2675 1.3667 1.4811 1.3661 1.3003 1.4081 1.5559 1.5202 1.106 1.1064 1.1023 1.1042 1.4164 1.4139 1.4097 1.0962 1.4117 1.0963 1.4319 1.4142 1.0936 1.4247 1.0834 1.1071 1.1012 1.1007 1.1068 1.0998 1.1067 1.5215 1.1003 1.1049 1.1049 -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 = -0.0001|-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 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 13 6 14 6 6 9 2 17 9 9 9 10 10 22 5 5 5 8 8 24 8 8 11 10 10 13 10 10 15 1 1 11 3 3 13 12 12 14 5 5 17 2 2 7 1 1 1 30 30 31 3 3 3 33 33 34 4 4 7 20 20 20 36 36 37 1 2 3 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 18 17 19 9 16 16 5 20 10 22 23 22 23 23 8 24 25 24 25 25 11 12 12 13 26 26 15 27 27 11 14 14 13 15 15 14 28 28 17 29 29 7 16 16 30 31 32 31 32 32 33 34 35 34 35 35 7 21 21 36 37 38 37 38 38 118.3904 109.8187 117.5045 117.1006 115.4089 127.3922 103.3864 128.4963 113.0997 109.04 106.1754 110.7188 110.6805 106.8419 111.969 106.0797 107.9679 110.6888 110.8776 109.0863 120.4362 121.1099 118.3893 121.8337 121.2818 116.8841 120.7491 120.1373 119.1135 116.2911 124.386 119.1749 116.6967 124.078 119.2123 120.6321 119.0631 120.3037 108.4801 123.3466 128.1639 124.8896 102.8971 132.1015 110.3487 111.0822 104.6239 109.9344 109.8825 110.8611 111.1118 104.9977 111.3001 109.7138 109.7997 109.8142 124.2767 122.8545 112.7703 109.9923 110.2061 109.8754 109.9399 109.8068 106.9728 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 13 13 13 17 6 6 19 19 14 14 14 9 16 6 6 6 16 16 16 6 6 9 9 20 20 17 17 10 10 10 22 22 22 23 23 23 9 9 22 22 23 23 8 8 12 12 8 8 11 11 10 10 26 26 10 10 27 27 1 1 11 11 3 3 13 13 5 5 29 29 4 4 4 7 7 1 1 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 20 20 20 20 20 13 13 18 18 18 6 17 17 14 14 19 19 19 6 6 9 9 9 9 9 9 16 16 16 16 17 17 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 21 11 14 30 31 32 5 7 16 13 15 33 34 35 2 2 8 24 25 8 24 25 17 29 17 29 2 16 4 21 5 24 25 5 24 25 5 24 25 11 12 11 12 11 12 13 26 13 26 15 27 15 27 1 14 1 14 14 28 14 28 3 15 3 15 12 28 12 28 2 7 2 7 36 37 38 36 37 -133.5165 50.9569 56.5661 -65.622 174.7072 0.7734 175.5934 -0.9593 179.5711 0.9012 -61.47 179.9892 61.2315 176.3741 -0.2902 -109.411 11.4358 128.2586 66.796 -172.3572 -55.5343 -0.333 -179.3046 -176.5949 4.4334 23.2289 -161.3022 22.6413 -160.8849 62.8664 -55.2711 -176.4782 -60.7809 -178.9184 59.8745 -175.5672 66.2952 -54.9118 84.6206 -92.4083 -152.6604 30.3107 -34.374 148.5971 -177.261 2.9801 -0.1525 -179.9114 177.328 -2.5918 0.2398 -179.68 -176.2813 -0.5089 3.4877 179.2601 0.3461 179.9473 -179.7333 -0.132 -2.2518 176.486 -177.6581 1.0797 177.6309 -1.9654 -1.0077 179.396 0.7612 -175.4271 179.6686 3.4802 -3.8907 -125.2635 117.1028 179.5778 58.2049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.16749999999985 AuxInfo=1/0/N:21,19,18,12,15,8,9,11,16,20,10,14,13,17,7,6,5,4,3,1,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:38OOOO1NN2N2CCC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;s5s8;s8;s10;s10;s1s11;s3s13;s12s14;s5;s2s7s16;s1;s3;s4s7;s20;s8;s8;s9;s9;s11;s12;s15;s16;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.345540 0.000000 2.860478 6.921169 0.000000 9.571984 3.168971 8.275131 0.000000 6.263632 2.165991 6.543364 5.013245 0.000000 6.290626 1.358245 6.315851 4.477947 1.314103 0.000000 9.139484 2.415224 8.454168 2.316228 3.523722 3.516004 0.000000 4.818908 4.477241 5.693141 6.969982 2.493303 3.483772 5.536072 0.000000 5.515562 3.588807 6.409728 6.473221 1.486731 2.446550 4.943587 1.536453 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1.14181 1.00468 0.35710 0.27595 0.34748 1.15936 0.83083 0.86527 0.62820 1.03986 1.01975 0.99211 0.21040 0.16660 0.08566 1.16030 0.82970 0.94563 0.85436 0.92356 0.82871 0.99067 0.15966 0.09842 0.17959 1.15941 0.83074 0.85510 0.66204 0.98577 0.98044 1.06617 0.12924 0.09167 0.37545 1.17423 0.81416 0.72085 0.70541 0.89923 0.91787 0.87129 0.17194 0.19384 0.13471 1.17436 0.81420 0.74008 0.64490 0.84891 0.82563 0.94925 0.11228 0.11027 0.14242 1.17432 0.81400 0.75276 0.35511 0.89598 0.90781 0.81141 -0.18343 -0.23884 0.14159 1.17429 0.81399 0.74594 0.55657 0.90461 0.92849 0.81745 0.13065 0.23996 0.24252 1.17432 0.81400 0.74644 0.55822 0.91864 0.91223 0.81033 0.20568 0.04101 0.24794 1.17437 0.81390 0.77268 0.29885 0.79902 0.94322 0.82287 -0.00674 -0.00587 0.17358 1.17435 0.81396 0.76876 0.29698 0.87498 0.83281 0.86385 0.02384 -0.06442 0.19714 1.17428 0.81406 0.74731 0.51754 0.89400 0.94881 0.81277 0.03781 0.14070 0.24438 1.17413 0.81443 0.74564 0.47053 0.83625 0.91242 0.91715 0.10708 0.18938 0.18114 1.17455 0.81406 0.79228 0.31773 0.86258 0.90012 0.75701 0.06755 0.04539 0.09049 1.17434 0.81419 0.75427 0.67326 0.81962 0.86142 0.96241 0.13017 0.11996 0.19392 1.17433 0.81426 0.75144 0.68293 0.96966 0.70326 0.97579 0.20920 0.06881 0.18765 1.17457 0.81413 0.79845 0.26740 0.92692 0.83422 0.72532 0.07658 0.10169 0.16819 1.17418 0.81429 0.73080 0.69104 0.87235 0.94434 0.93228 0.15341 0.23466 0.21939 0.51051 0.24630 0.50840 0.25675 0.49962 0.23320 0.50672 0.24932 0.51506 0.22383 0.51807 0.24049 0.51691 0.23394 0.50911 0.17958 0.51602 0.25374 0.51494 0.24891 0.51824 0.26208 0.51713 0.25591 0.51482 0.24514 0.51538 0.24942 0.50801 0.25441 0.50691 0.25330 0.50571 0.24833 3.4243 3.5010 2.0262 5.2998 -121.1627 -109.6064 -125.9124 -23.4282 -5.3621 -0.9752 -2.2689 9.2874 -7.0186 -23.4282 -5.3621 -0.9752 25.0227 45.4522 -44.3146 55.0757 -25.5199 -32.7699 -0.4335 3.3868 -0.7900 1.4791 -8334.5445 -1973.8235 -521.2280 -316.1807 -171.5976 -423.1036 -48.0713 -148.3317 -23.6617 -1886.3048 -1607.9763 -424.0993 -36.2258 -57.4874 -78.5544 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 0 274.16749999999985 AuxInfo=1/0/N:21,19,18,12,15,8,9,11,16,20,10,14,13,17,7,6,5,4,3,1,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:38OOOO1NN2N2CCC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;s5s8;s8;s10;s10;s1s11;s3s13;s12s14;s5;s2s7s16;s1;s3;s4s7;s20;s8;s8;s9;s9;s11;s12;s15;s16;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.936346 0.000000 2.857351 6.596229 0.000000 8.886757 3.080914 7.556542 0.000000 6.170837 2.200301 6.506967 4.939564 0.000000 5.922099 1.436705 6.124105 4.457715 1.366744 0.000000 8.856835 2.488473 8.116992 2.366391 3.542858 3.649879 0.000000 4.935139 4.483185 5.776198 6.852016 2.517660 3.455815 5.572760 0.000000 5.600277 3.606426 6.518223 6.378042 1.481084 2.430210 4.956261 1.555898 0.000000 3.711449 4.459502 4.256843 6.565172 3.068308 3.513435 5.803926 1.520166 2.566639 0.000000 2.389672 5.285987 3.705907 7.501411 4.054048 4.185095 6.973531 2.549274 3.365090 1.416449 0.000000 4.231860 4.171415 3.765201 5.660664 3.356778 3.656018 5.207860 2.555620 3.441717 1.413924 2.431041 0.000000 1.403722 5.803416 2.413946 7.666869 5.032605 4.878145 7.563407 3.856595 4.609220 2.469789 1.409668 2.832630 0.000000 2.508210 5.590535 1.403800 6.904592 5.219173 4.992274 7.111905 4.374652 5.156464 2.855205 2.450601 2.455070 1.431900 0.000000 3.770456 4.795061 2.489043 5.853887 4.479514 4.423070 5.953627 3.854067 4.661269 2.456264 2.809369 1.411722 2.454963 1.414192 0.000000 7.212979 2.291388 7.160430 4.313672 1.366094 2.310077 2.490931 3.223949 2.552878 3.829403 5.042454 3.736857 5.960865 5.901163 4.890327 0.000000 7.726071 1.504553 7.276243 2.959412 2.264943 2.406982 1.300291 4.418356 3.710500 4.673292 5.794557 4.265777 6.466296 6.177210 5.122550 1.424738 0.000000 1.478915 7.293889 2.908612 9.082629 6.915574 6.388376 9.373289 6.105828 6.538788 4.842803 3.607554 5.170830 2.476246 3.106920 4.462739 7.986109 8.286487 0.000000 4.324073 6.886637 1.467158 7.221223 7.119399 6.710328 8.097498 6.636524 7.370228 5.145795 4.904677 4.288003 3.752751 2.454695 2.876766 7.547822 7.458920 4.260064 0.000000 9.417038 3.076333 8.329677 1.267493 4.671241 4.456622 1.408149 6.700571 6.129835 6.693211 7.769873 5.910509 8.147870 7.513345 6.376486 3.787962 2.439899 9.760810 8.103930 0.000000 10.932156 4.459158 9.798617 2.452347 5.942799 5.825512 2.440566 7.992161 7.380235 8.108399 9.236166 7.329951 9.652505 9.001882 7.825948 4.923173 3.684815 11.280538 9.492613 1.521515 0.000000 5.788638 4.675608 6.279227 6.706056 2.771724 3.922291 5.247255 1.106001 2.183304 2.173425 3.423108 2.711741 4.616594 4.891627 4.105333 2.984361 4.250488 6.986971 6.959975 6.430374 7.619786 0.000000 4.954100 5.482257 6.247260 7.949234 3.431311 4.340984 6.610486 1.106429 2.145728 2.173264 2.717520 3.413706 4.106920 4.884909 4.596180 4.193002 5.451183 6.232238 7.245023 7.775504 9.040859 1.776659 0.000000 5.098497 3.817340 6.333529 6.771473 2.076764 2.424729 5.598393 2.201728 1.102266 2.799297 3.133749 3.825901 4.304526 5.047317 4.832113 3.379607 4.307012 5.913065 7.318889 6.656300 7.960778 3.103293 2.527835 0.000000 6.545805 4.230267 7.592701 6.970032 2.102855 3.184524 5.255935 2.205614 1.104244 3.518642 4.307374 4.404229 5.619447 6.218985 5.691318 2.832035 4.107832 7.526289 8.444863 6.540409 7.644940 2.532180 2.455646 1.797319 0.000000 2.543572 5.866358 4.554154 8.332348 4.425917 4.606000 7.647108 2.781586 3.436478 2.195590 1.096242 3.438067 2.141606 3.426582 3.905014 5.537942 6.409504 3.782915 5.854394 8.528500 9.973540 3.778521 2.552031 3.003760 4.216424 0.000000 5.327966 3.923757 4.651897 5.090401 3.190989 3.695358 4.446300 2.772852 3.549405 2.181161 3.431091 1.096270 3.928815 3.440161 2.168119 3.156759 3.656040 6.244167 4.923935 5.196978 6.534828 2.517638 3.748414 4.185709 4.370869 4.358080 0.000000 4.678428 5.021616 2.761495 5.462472 5.061272 4.952857 5.864211 4.719620 5.470446 3.438103 3.902882 2.165405 3.451801 2.181001 1.093636 5.236977 5.242953 5.196546 2.549389 6.089007 7.478077 4.794938 5.535914 5.726603 6.472279 4.998631 2.476364 0.000000 7.743521 3.358585 7.744092 5.019207 2.160373 3.327228 2.968636 3.279253 2.875046 4.141840 5.452923 4.095122 6.474842 6.441261 5.365692 1.083426 2.260820 8.654258 8.121988 4.339163 5.276493 2.718101 4.132424 3.882997 2.862158 5.900664 3.377051 5.700284 0.000000 2.133400 6.626219 3.336213 8.511967 6.425359 5.732125 8.843280 5.992285 6.164694 4.816376 3.681753 5.159831 2.756342 3.358855 4.552603 7.546786 7.749349 1.107054 4.584970 9.195034 10.704528 6.923949 6.211362 5.444492 7.155037 3.844868 6.185707 5.282330 8.309902 0.000000 2.138101 7.552292 2.262681 8.989894 7.378059 6.816988 9.506119 6.635179 7.154625 5.243461 4.162008 5.288801 2.827966 2.946675 4.321188 8.330749 8.513077 1.101208 3.446840 9.768468 11.275828 7.413011 6.868887 6.633076 8.191285 4.554548 6.320391 4.859802 9.006447 1.808180 0.000000 2.054406 8.253889 3.864199 10.147962 7.768750 7.269539 10.385113 6.827269 7.257421 5.664309 4.328478 6.132999 3.339947 4.118983 5.490299 8.898199 9.264257 1.100661 5.189608 10.808268 12.327827 7.750751 6.804768 6.558183 8.180535 4.267484 7.220974 6.246123 9.539867 1.807159 1.813104 0.000000 4.816353 7.194368 2.132460 7.373165 7.282847 7.061411 8.122438 6.609133 7.510520 5.172208 5.113653 4.191749 4.112282 2.776541 2.857066 7.568995 7.553198 5.023841 1.106813 8.173925 9.509822 6.776717 7.210218 7.605135 8.539993 6.104571 4.692933 2.347277 8.014505 5.447216 4.276149 5.921826 0.000000 4.742153 7.828410 2.048691 8.075561 8.133941 7.648821 9.099706 7.638505 8.356891 6.129774 5.734119 5.356214 4.462536 3.329345 3.948952 8.606899 8.477982 4.413252 1.099765 9.028009 10.396519 8.008526 8.190586 8.228728 9.440402 6.602609 6.021120 3.643235 9.206309 4.816780 3.423876 5.207695 1.804362 0.000000 4.843374 6.180070 2.134678 6.270849 6.718211 6.186095 7.351448 6.631829 7.178028 5.204239 5.136242 4.219710 4.118419 2.777648 2.867676 7.071510 6.797665 4.690697 1.106664 7.229112 8.597637 6.929901 7.369836 7.144423 8.257848 6.129542 4.723745 2.345595 7.726859 4.762252 3.959588 5.699286 1.810952 1.805351 0.000000 11.424638 5.108459 10.091534 2.586476 6.796749 6.527575 3.377364 8.843590 8.258208 8.822629 9.886386 7.955196 10.173583 9.424600 8.286722 5.862450 4.549661 11.660156 9.660682 2.161084 1.100262 8.513083 9.914988 8.773425 8.597863 10.669202 7.206073 7.836369 6.285314 11.068142 11.575621 12.719880 9.710152 10.493274 8.702450 0.000000 11.362859 4.595196 10.458267 3.193106 6.014031 5.904035 2.708474 8.218737 7.429139 8.486731 9.599420 7.863692 10.116010 9.594439 8.467261 5.030434 3.857064 11.715780 10.267043 2.167307 1.104930 7.885096 9.220885 7.976320 7.570361 10.245072 7.101169 8.231054 5.372170 11.076649 11.799025 12.730526 10.337526 11.181852 9.379714 1.805726 0.000000 11.277189 5.051710 10.105327 3.146855 6.228749 6.331364 2.712447 8.066121 7.594396 8.254797 9.476244 7.436108 9.945841 9.268236 8.002475 5.054703 4.010132 11.737636 9.763233 2.163092 1.104923 7.550498 9.095276 8.297201 7.795662 10.231241 6.531655 7.617769 5.190472 11.241962 11.718929 12.793069 9.656207 10.701360 8.929985 1.804249 1.776094 0.000000 0.4748243 0.1516183 0.1275142 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= 235 235 235 235 236 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10852 LenP2D= 34074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.08D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 235 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1007.00294108367 -1006.27280334039 0.730137743282 -1006.99571747012 -0.722914129732 -1007.25562092244 -0.259903452323 -1007.33859730460 -0.082976382155 -1007.40558597927 -0.066988674671 -1007.41880448834 -0.013218509071 -1007.42198154318 -0.003177054839 -1007.42220745172 -0.000225908540 -1007.42224214511 -0.000034693387 -1007.42224421847 -0.000002073365 -1007.42217729456 0.000066923912 -1007.42217955153 -0.000002256968 -1007.42217796468 0.000001586847 -1007.42217974810 -0.000001783420 -1007.42217990322 -0.000000155114 -1007.42217990824 -0.000000005024 -1007.42217990875 -0.000000000509 -1007.42217990878 -0.000000000034 -1007.42217990882 -0.000000000034 -1007.42217991 20 1.003893048616e+03 -5.595658382912e+03 1.963126746107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34724265e+00 1.37738729e+00 7.97149718e-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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003406360 0.003271886 -0.001158156 -0.014249592 -0.016783188 0.000245795 0.001170022 -0.008788399 0.000908565 0.039192469 -0.062386461 -0.019104367 -0.014248073 0.016574404 0.034200602 0.050233039 0.008884965 -0.054096198 -0.021827820 -0.003082683 0.009746542 0.001037404 0.006060710 0.011816163 -0.000213527 0.011474862 -0.012046632 -0.002028825 0.010150027 0.004852630 -0.007907198 -0.004056290 0.002783556 -0.005856422 -0.006671337 0.002154947 -0.009063682 0.009548527 0.002447339 0.006919028 0.011026791 -0.003142942 -0.006725022 -0.004919224 0.002185206 -0.003111162 -0.007971373 -0.001075352 -0.003638558 0.002831388 0.004376266 0.014889051 0.008099940 -0.005045255 0.011997253 0.000774036 -0.003268024 -0.019322348 0.063099933 0.021659394 -0.016473639 -0.004296969 0.000941919 -0.000634136 0.000509478 -0.004344707 -0.002361736 -0.001990831 -0.004283335 -0.009221706 -0.005334101 0.007448128 0.000224661 -0.007425490 -0.000611710 0.002554543 0.003241528 -0.000768405 -0.003508114 -0.000030686 0.002143796 -0.000265392 -0.003696794 0.000325144 0.001566583 0.006300723 0.005187668 0.003786627 -0.003649712 -0.003142136 0.005064510 -0.002969721 -0.001091420 0.006947802 -0.002872576 -0.002852552 -0.003257000 -0.005516986 0.006430185 -0.001930253 -0.008334569 0.000825557 -0.006485890 -0.004387515 -0.002925035 0.001060026 -0.002297845 -0.001323942 0.000565520 0.003728729 -0.002579608 0.001715197 0.001884824 0.002180377 0.063099933 0.013833987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1007.44606942233 -1007.44608848238 -0.000019060050 -1007.44607828606 0.000010196321 -1007.44608947914 -0.000011193078 -1007.44616210584 -0.000072626709 -1007.44616229699 -0.000000191143 -1007.44615941265 0.000002884334 -1007.44616313459 -0.000003721937 -1007.44616372344 -0.000000588847 -1007.44616372626 -0.000000002819 -1007.44616372649 -0.000000000238 -1007.44616372646 0.000000000038 -1007.44616372650 -0.000000000047 -1007.44616373 13 1.002865627530e+03 -5.591732049471e+03 1.961927714930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.850309 -18.801951 -18.781000 -18.724920 -14.138059 -14.106498 -13.987552 -10.014290 -9.990150 -9.984341 -9.971936 -9.969605 -9.965581 -9.957029 -9.937080 -9.935656 -9.922587 -9.913347 -9.911298 -9.909727 -9.880403 -1.075385 -0.979347 -0.951290 -0.938759 -0.927775 -0.839464 -0.789366 -0.760319 -0.753848 -0.700024 -0.688659 -0.664770 -0.660280 -0.628416 -0.615374 -0.599483 -0.572957 -0.557707 -0.534798 -0.525046 -0.495000 -0.485204 -0.468550 -0.456487 -0.452993 -0.439265 -0.424527 -0.420623 -0.406900 -0.401696 -0.400001 -0.397831 -0.397782 -0.383239 -0.378338 -0.376458 -0.362385 -0.355808 -0.346950 -0.345402 -0.333866 -0.332162 -0.326688 -0.325878 -0.318196 -0.306992 -0.300169 -0.285838 -0.284149 -0.278447 -0.245237 -0.228713 -0.214795 -0.195435 -0.188950 -0.181399 -0.107795 -0.043644 -0.041218 -0.035712 0.000415 0.024106 0.025400 0.052210 0.056151 0.064335 0.071031 0.083931 0.086547 0.087752 0.090251 0.101649 0.117455 0.119061 0.122752 0.127508 0.133057 0.141150 0.146946 0.153587 0.162920 0.165136 0.170038 0.172074 0.178359 0.179369 0.186352 0.189670 0.196492 0.199201 0.206727 0.213950 0.222967 0.225159 0.233122 0.240361 0.252009 0.255716 0.261438 0.266997 0.269387 0.278809 0.284346 0.286664 0.295953 0.296281 0.299664 0.303860 0.311604 0.314970 0.322782 0.329785 0.343136 0.354630 0.355735 0.365712 0.371044 0.375577 0.379403 0.393414 0.401238 0.404787 0.408986 0.414156 0.422765 0.424955 0.432057 0.442520 0.444442 0.449977 0.473717 0.475756 0.497565 0.509047 0.524136 0.533975 0.539842 0.559684 0.567863 0.582484 0.590107 0.595962 0.607664 0.619198 0.637924 0.638185 0.642904 0.670154 0.695011 0.713258 0.719530 0.738361 0.749975 0.763620 0.768100 0.779389 0.786076 0.814824 0.822860 0.829714 0.846943 0.851363 0.863358 0.877579 0.885915 0.897918 0.905605 0.925422 0.938853 0.950627 0.968502 0.985682 1.001194 1.006252 1.033404 1.050212 1.058741 1.060848 1.072479 1.076252 1.085488 1.091162 1.114950 1.118192 1.135696 1.140261 1.148398 1.170365 1.207137 1.210449 1.251283 1.269340 1.301467 1.310275 1.349424 1.412658 1.433725 1.465971 1.653931 1.685651 1.745037 1.792196 22.279311 22.330164 22.428177 22.487546 22.510129 22.523719 22.550887 22.587316 22.599033 22.625144 22.630610 22.654823 22.706899 22.785240 31.302030 31.406028 31.543744 41.469473 41.552406 41.553211 41.559673 29.115558 29.116469 29.117293 29.117513 22.044201 22.048992 22.044722 15.957089 15.959239 15.957694 15.956132 15.954093 15.956101 15.958274 15.956723 15.958577 15.955521 15.954295 15.954537 15.953605 15.955053 2.184212 2.499901 2.583786 2.399950 2.547797 2.188773 1.546616 2.095006 1.613575 1.748639 1.666056 1.624596 1.614713 1.673402 1.690863 1.739997 1.768123 1.474790 1.653290 1.604025 1.434991 1.510712 1.347725 1.287344 1.674271 1.554105 1.376961 1.181124 1.396243 1.299253 1.487671 1.207197 1.376237 1.392873 1.179037 1.255730 1.766020 1.316894 1.584762 1.905649 1.412309 1.579045 1.688314 1.823275 1.652410 1.791182 2.010005 1.909472 1.680721 1.575583 1.922072 2.114735 1.632714 1.991400 1.870077 2.334907 2.309320 1.944998 1.519557 1.672691 2.811454 1.980270 2.339001 1.666773 1.945142 1.956362 1.840903 1.336951 1.305923 1.326771 1.635650 1.810104 1.369960 1.406995 1.413678 1.682059 1.166742 1.464894 1.360181 1.149609 1.181188 1.649131 1.684871 1.560228 1.439833 1.352868 1.580995 1.137908 1.207607 1.396929 1.424401 1.635395 2.026104 1.724311 1.385488 1.267626 1.303998 1.423304 1.266532 1.244013 1.313185 1.591712 1.712688 1.700597 1.817704 1.665965 1.925900 1.586488 1.864410 1.598775 1.812884 1.485002 2.411708 2.184745 1.519912 1.838412 1.832276 1.799042 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2017-11-22T00:17:46.000+01:00 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 35 36 37 38 O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.260043 -0.171945 -0.295825 -0.186647 0.001980 0.029394 -0.136039 -0.603540 -0.362307 0.569274 -0.554474 -0.428820 0.214129 0.217745 -0.331677 -0.348158 0.178265 -0.503558 -0.537342 0.112532 -0.766744 0.243187 0.234857 0.267181 0.243956 0.261117 0.241441 0.249158 0.311309 0.230243 0.236150 0.219672 0.226954 0.240031 0.235203 0.237576 0.239799 0.245965 0.00000 -14.10650 -13.98755 -10.01429 -9.99015 -9.98434 -9.97194 -9.96960 -9.96558 -9.95703 -9.93708 -9.93566 -9.92259 -9.91335 -9.91130 -9.90973 -9.88040 -1.07539 -0.97935 -0.95129 -0.93876 -0.92777 -0.83946 -0.78937 -0.76032 -0.75385 -0.70002 -0.68866 -0.66477 -0.66028 -0.62842 -0.61537 -0.59948 -0.57296 -0.55771 -0.53480 -0.52505 -0.49500 -0.48520 -0.46855 -0.45649 -0.45299 -0.43926 -0.42453 -0.42062 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37 38 O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.293939 -0.192112 -0.283647 -0.233984 -0.015558 0.031193 -0.139880 -0.584578 -0.368346 0.552068 -0.529567 -0.417525 0.223974 0.224276 -0.329407 -0.314499 0.233021 -0.518785 -0.537501 0.112586 -0.752631 0.233983 0.236627 0.263601 0.245771 0.253497 0.233973 0.246111 0.304122 0.214518 0.259916 0.228638 0.226319 0.243883 0.232482 0.238181 0.234800 0.238421 0.00000 7.08259584e-01 1.52437414e+00 1.01099114e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8002 3.8746 2.5697 4.9856 -128.7904 -104.9432 -123.7595 -19.8816 -11.9216 -3.2148 -9.6260 14.2211 -4.5951 -19.8816 -11.9216 -3.2148 -54.0107 35.1358 -44.7585 39.8371 -32.9722 -51.9057 2.3531 0.4307 14.4594 -3.8639 -7764.9824 -2109.2784 -760.1974 -190.9630 -417.2146 -354.8039 -79.1422 -274.4252 -42.2369 -1642.4463 -1406.7094 -501.9300 -55.5819 -81.3998 -70.1889 0 -1007.4461637 5.385E-9 2.405E-5 -7.1566901,10.5730674,-3.4163773,-14.7814807,-8.8634181,-2.3901295 C01 [X(C14H17N3O4)] 0.7082596 1.5243741 1.0109911 @ 0.000010042 0.000023617 0.000007386 -0.000089305 -0.000072492 -0.000004145 -0.000032484 -0.000017875 0.000012474 -0.000016456 0.000019942 -0.000002217 -0.000022724 -0.000020534 0.000006308 0.000065150 0.000071008 0.000015578 0.000107545 -0.000023236 -0.000042916 0.000018643 -0.000003071 0.000002015 -0.000007631 0.000005768 -0.000008089 -0.000012916 -0.000001592 0.000008917 0.000023270 -0.000005383 -0.000011128 -0.000002242 0.000007719 0.000003776 -0.000027622 -0.000006602 0.000020698 0.000008918 -0.000013686 -0.000001174 0.000009753 0.000002256 -0.000005992 0.000059518 0.000058693 0.000005472 -0.000079003 -0.000054704 0.000008948 0.000011355 -0.000010242 -0.000040998 0.000006788 0.000016425 -0.000006046 -0.000003227 0.000029278 0.000013779 0.000002971 -0.000010401 0.000032779 -0.000001486 -0.000000098 -0.000000078 0.000000857 -0.000003480 0.000001522 -0.000005366 0.000001232 0.000002212 0.000005570 0.000003255 0.000004067 -0.000003619 0.000001628 -0.000003459 0.000001793 -0.000004078 0.000001471 -0.000000788 -0.000003680 -0.000000133 -0.000018576 -0.000003686 -0.000002986 0.000003861 -0.000003172 0.000003518 0.000003253 0.000008660 -0.000001540 0.000001362 0.000005054 -0.000000885 -0.000001782 -0.000003745 0.000002059 -0.000000645 -0.000003629 0.000000385 -0.000003862 -0.000001590 -0.000001182 -0.000003653 -0.000000306 -0.000000389 -0.000002506 -0.000002521 -0.000014667 -0.000004756 0.000015271 -0.000005337 274.16749999999985 AuxInfo=1/0/N:21,19,18,12,15,8,9,11,16,20,10,14,13,17,7,6,5,4,3,1,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:38OOOO1NN2N2CCC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;s5s8;s8;s10;s10;s1s11;s3s13;s12s14;s5;s2s7s16;s1;s3;s4s7;s20;s8;s8;s9;s9;s11;s12;s15;s16;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000216800 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H17N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.16749999999985 0 1 AuxInfo=1/0/N:21,19,18,12,15,8,9,11,16,20,10,14,13,17,7,6,5,4,3,1,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:38OOOO1NN2N2CCC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;s5s8;s8;s10;s10;s1s11;s3s13;s12s14;s5;s2s7s16;s1;s3;s4s7;s20;s8;s8;s9;s9;s11;s12;s15;s16;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16185.inp" -scrdir="/scratch/" chk=000216800-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 000216800 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000201 0.000058 0.108581 0.027685 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.063256e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1619.4925703415 244 572 244 77 77 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 38 38 38 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 0 274.16749999999985 AuxInfo=1/0/N:21,19,18,12,15,8,9,11,16,20,10,14,13,17,7,6,5,4,3,1,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:38OOOO1NN2N2CCC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;s5s8;s8;s10;s10;s1s11;s3s13;s12s14;s5;s2s7s16;s1;s3;s4s7;s20;s8;s8;s9;s9;s11;s12;s15;s16;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.936346 0.000000 2.857351 6.596229 0.000000 8.886757 3.080913 7.556542 0.000000 6.170836 2.200300 6.506966 4.939564 0.000000 5.922099 1.436705 6.124105 4.457715 1.366743 0.000000 8.856835 2.488473 8.116992 2.366392 3.542858 3.649879 0.000000 4.935139 4.483184 5.776198 6.852016 2.517660 3.455814 5.572760 0.000000 5.600277 3.606425 6.518223 6.378042 1.481084 2.430209 4.956261 1.555898 0.000000 3.711448 4.459501 4.256843 6.565172 3.068307 3.513435 5.803927 1.520166 2.566638 0.000000 2.389672 5.285987 3.705908 7.501411 4.054047 4.185094 6.973532 2.549273 3.365089 1.416448 0.000000 4.231860 4.171415 3.765201 5.660664 3.356778 3.656018 5.207861 2.555620 3.441717 1.413924 2.431042 0.000000 1.403722 5.803416 2.413946 7.666869 5.032604 4.878145 7.563407 3.856594 4.609220 2.469788 1.409668 2.832630 0.000000 2.508209 5.590534 1.403800 6.904592 5.219172 4.992274 7.111905 4.374652 5.156463 2.855204 2.450601 2.455070 1.431899 0.000000 3.770456 4.795061 2.489044 5.853887 4.479514 4.423070 5.953627 3.854067 4.661269 2.456265 2.809370 1.411722 2.454963 1.414192 0.000000 7.212979 2.291388 7.160430 4.313672 1.366094 2.310076 2.490931 3.223949 2.552878 3.829404 5.042454 3.736858 5.960865 5.901163 4.890327 0.000000 7.726070 1.504553 7.276243 2.959412 2.264942 2.406981 1.300292 4.418355 3.710500 4.673292 5.794557 4.265777 6.466296 6.177210 5.122550 1.424737 0.000000 1.478915 7.293889 2.908613 9.082629 6.915573 6.388376 9.373290 6.105827 6.538788 4.842802 3.607555 5.170830 2.476246 3.106919 4.462739 7.986109 8.286487 0.000000 4.324073 6.886637 1.467158 7.221223 7.119398 6.710328 8.097498 6.636523 7.370227 5.145795 4.904677 4.288003 3.752751 2.454695 2.876765 7.547822 7.458920 4.260064 0.000000 9.417037 3.076332 8.329677 1.267493 4.671241 4.456621 1.408148 6.700570 6.129834 6.693211 7.769872 5.910509 8.147869 7.513344 6.376486 3.787962 2.439899 9.760809 8.103929 0.000000 10.932156 4.459158 9.798616 2.452347 5.942799 5.825512 2.440565 7.992160 7.380236 8.108399 9.236166 7.329950 9.652504 9.001882 7.825948 4.923172 3.684815 11.280538 9.492612 1.521515 0.000000 5.788638 4.675608 6.279227 6.706057 2.771725 3.922291 5.247256 1.106001 2.183305 2.173425 3.423107 2.711741 4.616594 4.891627 4.105333 2.984361 4.250488 6.986971 6.959975 6.430374 7.619786 0.000000 4.954100 5.482257 6.247260 7.949234 3.431311 4.340984 6.610486 1.106429 2.145727 2.173264 2.717519 3.413706 4.106919 4.884909 4.596180 4.193002 5.451182 6.232238 7.245023 7.775503 9.040859 1.776659 0.000000 5.098497 3.817340 6.333529 6.771473 2.076763 2.424729 5.598393 2.201728 1.102265 2.799296 3.133749 3.825901 4.304526 5.047317 4.832113 3.379606 4.307011 5.913066 7.318889 6.656299 7.960778 3.103293 2.527835 0.000000 6.545804 4.230267 7.592700 6.970031 2.102855 3.184523 5.255935 2.205614 1.104243 3.518642 4.307373 4.404229 5.619446 6.218984 5.691318 2.832035 4.107831 7.526288 8.444863 6.540408 7.644941 2.532180 2.455645 1.797317 0.000000 2.543572 5.866357 4.554153 8.332348 4.425917 4.606000 7.647108 2.781585 3.436477 2.195590 1.096241 3.438067 2.141605 3.426581 3.905014 5.537942 6.409503 3.782915 5.854393 8.528500 9.973539 3.778521 2.552031 3.003760 4.216423 0.000000 5.327966 3.923757 4.651898 5.090401 3.190989 3.695358 4.446300 2.772852 3.549405 2.181161 3.431091 1.096270 3.928815 3.440161 2.168119 3.156759 3.656040 6.244167 4.923935 5.196977 6.534827 2.517639 3.748414 4.185710 4.370869 4.358079 0.000000 4.678427 5.021616 2.761495 5.462472 5.061271 4.952858 5.864211 4.719620 5.470446 3.438103 3.902882 2.165405 3.451800 2.181001 1.093636 5.236978 5.242954 5.196546 2.549389 6.089007 7.478077 4.794938 5.535915 5.726603 6.472278 4.998630 2.476364 0.000000 7.743520 3.358584 7.744091 5.019207 2.160373 3.327227 2.968635 3.279252 2.875046 4.141840 5.452923 4.095122 6.474841 6.441261 5.365691 1.083426 2.260820 8.654258 8.121988 4.339162 5.276492 2.718101 4.132424 3.882996 2.862158 5.900664 3.377051 5.700284 0.000000 2.133401 6.626219 3.336213 8.511967 6.425359 5.732125 8.843281 5.992285 6.164694 4.816376 3.681754 5.159832 2.756342 3.358854 4.552604 7.546787 7.749349 1.107053 4.584970 9.195034 10.704528 6.923950 6.211362 5.444492 7.155036 3.844868 6.185708 5.282330 8.309902 0.000000 2.138101 7.552293 2.262681 8.989894 7.378059 6.816989 9.506120 6.635179 7.154625 5.243461 4.162008 5.288801 2.827966 2.946675 4.321188 8.330750 8.513077 1.101209 3.446840 9.768468 11.275828 7.413011 6.868887 6.633077 8.191284 4.554547 6.320391 4.859802 9.006447 1.808181 0.000000 2.054406 8.253889 3.864199 10.147962 7.768749 7.269539 10.385114 6.827268 7.257421 5.664308 4.328478 6.133000 3.339948 4.118982 5.490300 8.898199 9.264256 1.100661 5.189608 10.808267 12.327827 7.750750 6.804768 6.558183 8.180534 4.267483 7.220974 6.246123 9.539867 1.807159 1.813104 0.000000 4.816352 7.194367 2.132460 7.373164 7.282846 7.061410 8.122438 6.609132 7.510519 5.172207 5.113653 4.191748 4.112282 2.776541 2.857065 7.568994 7.553198 5.023841 1.106813 8.173924 9.509821 6.776717 7.210217 7.605135 8.539992 6.104570 4.692933 2.347276 8.014504 5.447216 4.276148 5.921826 0.000000 4.742153 7.828410 2.048691 8.075560 8.133941 7.648821 9.099707 7.638505 8.356891 6.129774 5.734120 5.356214 4.462537 3.329346 3.948952 8.606899 8.477982 4.413253 1.099766 9.028009 10.396518 8.008526 8.190586 8.228729 9.440402 6.602609 6.021120 3.643235 9.206308 4.816781 3.423876 5.207696 1.804361 0.000000 4.843373 6.180070 2.134678 6.270848 6.718211 6.186095 7.351448 6.631828 7.178028 5.204239 5.136243 4.219710 4.118419 2.777648 2.867676 7.071510 6.797665 4.690697 1.106664 7.229112 8.597637 6.929901 7.369836 7.144423 8.257847 6.129541 4.723744 2.345595 7.726859 4.762252 3.959589 5.699286 1.810952 1.805351 0.000000 11.424638 5.108459 10.091535 2.586477 6.796749 6.527576 3.377364 8.843590 8.258209 8.822629 9.886386 7.955196 10.173583 9.424600 8.286722 5.862451 4.549661 11.660156 9.660682 2.161085 1.100261 8.513084 9.914988 8.773425 8.597863 10.669202 7.206073 7.836369 6.285314 11.068143 11.575622 12.719881 9.710152 10.493275 8.702450 0.000000 11.362859 4.595196 10.458267 3.193106 6.014031 5.904035 2.708473 8.218736 7.429140 8.486731 9.599420 7.863692 10.116010 9.594439 8.467261 5.030434 3.857065 11.715780 10.267043 2.167308 1.104931 7.885097 9.220885 7.976319 7.570361 10.245071 7.101169 8.231054 5.372170 11.076650 11.799026 12.730526 10.337525 11.181852 9.379714 1.805726 0.000000 11.277189 5.051710 10.105327 3.146856 6.228748 6.331364 2.712446 8.066121 7.594396 8.254797 9.476243 7.436108 9.945841 9.268236 8.002474 5.054703 4.010133 11.737636 9.763233 2.163092 1.104922 7.550498 9.095276 8.297201 7.795662 10.231240 6.531655 7.617770 5.190472 11.241962 11.718929 12.793069 9.656207 10.701360 8.929985 1.804248 1.776093 0.000000 C14H17N3O4 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 0 274.16749999999985 AuxInfo=1/0/N:21,19,18,12,15,8,9,11,16,20,10,14,13,17,7,6,5,4,3,1,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:38OOOO1NN2N2CCC3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;s5s8;s8;s10;s10;s1s11;s3s13;s12s14;s5;s2s7s16;s1;s3;s4s7;s20;s8;s8;s9;s9;s11;s12;s15;s16;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4748243 0.1516183 0.1275142 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= 12880 NPrTT= 66195 LenC2= 10852 LenP2D= 34074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.08D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1007.02937023250 -1005.93747354799 1.091896684502 -1006.95729903018 -1.019825482181 -1007.24913884675 -0.291839816579 -1007.39603140475 -0.146892557991 -1007.42637059252 -0.030339187770 -1007.44139643822 -0.015025845703 -1007.44586991084 -0.004473472619 -1007.44608962077 -0.000219709936 -1007.44615509602 -0.000065475250 -1007.44618670797 -0.000031611943 -1007.44618530487 0.000001403098 -1007.44618752380 -0.000002218935 -1007.44618772098 -0.000000197179 -1007.44618923634 -0.000001515358 -1007.44618931808 -0.000000081739 -1007.44618931917 -0.000000001095 -1007.44618931934 -0.000000000163 -1007.44618931937 -0.000000000029 -1007.44618931937 -0.000000000004 -1007.44618932 20 1.002865438605e+03 -5.591731711419e+03 1.961927513153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 5.88D+02 1.28D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 4.79D+02 4.31D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.80D+00 1.34D-01. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 8.79D-04 2.04D-03. 86 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.62D-07 4.09D-05. 9 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.15D-11 3.10D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.97D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 554 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.861 -18.794 215.435 36.557 4.148 135.944 448.113 -44.169 422.647 146.626 11.635 301.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3999.200S 2017-11-22T00:34:33.000+01:00 -18.85030 -18.80195 -18.78101 -18.72491 -14.13805 -14.10650 -13.98754 -10.01428 -9.99015 -9.98434 -9.97194 -9.96960 -9.96560 -9.95703 -9.93708 -9.93566 -9.92260 -9.91336 -9.91132 -9.90975 -9.88040 -1.07538 -0.97935 -0.95130 -0.93875 -0.92777 -0.83946 -0.78938 -0.76032 -0.75385 -0.70003 -0.68866 -0.66477 -0.66028 -0.62842 -0.61538 -0.59948 -0.57296 -0.55771 -0.53480 -0.52505 -0.49500 -0.48521 -0.46855 -0.45649 -0.45300 -0.43927 -0.42453 -0.42063 -0.40690 -0.40170 -0.40000 -0.39784 -0.39778 -0.38324 -0.37834 -0.37646 -0.36238 -0.35581 -0.34695 -0.34540 -0.33387 -0.33216 -0.32669 -0.32588 -0.31820 -0.30699 -0.30017 -0.28584 -0.28415 -0.27845 -0.24524 -0.22871 -0.21480 -0.19543 -0.18895 -0.18139 -0.10779 -0.04364 -0.04122 -0.03572 0.00042 0.02410 0.02541 0.05221 0.05615 0.06434 0.07104 0.08392 0.08654 0.08775 0.09025 0.10166 0.11746 0.11906 0.12276 0.12751 0.13306 0.14114 0.14694 0.15358 0.16293 0.16513 0.17003 0.17207 0.17835 0.17937 0.18635 0.18968 0.19649 0.19920 0.20672 0.21396 0.22295 0.22516 0.23312 0.24036 0.25202 0.25573 0.26144 0.26699 0.26938 0.27881 0.28432 0.28666 0.29595 0.29625 0.29965 0.30384 0.31159 0.31499 0.32278 0.32977 0.34314 0.35464 0.35574 0.36572 0.37104 0.37557 0.37940 0.39342 0.40120 0.40476 0.40898 0.41416 0.42274 0.42495 0.43203 0.44247 0.44445 0.44998 0.47373 0.47577 0.49757 0.50904 0.52415 0.53398 0.53983 0.55969 0.56787 0.58250 0.59006 0.59594 0.60768 0.61920 0.63792 0.63819 0.64290 0.67015 0.69502 0.71325 0.71954 0.73836 0.74999 0.76362 0.76809 0.77940 0.78608 0.81483 0.82286 0.82972 0.84694 0.85137 0.86337 0.87759 0.88591 0.89792 0.90561 0.92542 0.93885 0.95063 0.96850 0.98568 1.00119 1.00622 1.03341 1.05023 1.05874 1.06085 1.07248 1.07625 1.08548 1.09115 1.11495 1.11819 1.13569 1.14025 1.14838 1.17032 1.20714 1.21043 1.25128 1.26934 1.30146 1.31025 1.34943 1.41267 1.43376 1.46598 1.65395 1.68565 1.74502 1.79221 22.27930 22.33017 22.42818 22.48754 22.51013 22.52371 22.55088 22.58730 22.59904 22.62514 22.63061 22.65481 22.70688 22.78522 31.30203 31.40603 31.54375 41.46948 41.55241 41.55321 41.55967 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 O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.293920 -0.192138 -0.283690 -0.234010 -0.015473 0.031218 -0.139871 -0.584663 -0.368362 0.551958 -0.529568 -0.417443 0.223980 0.224565 -0.329676 -0.314561 0.233033 -0.518817 -0.537483 0.112618 -0.752680 0.234007 0.236650 0.263594 0.245798 0.253528 0.233936 0.246145 0.304123 0.214543 0.259924 0.228638 0.226314 0.243884 0.232474 0.238186 0.234808 0.238433 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 O O O O N N N C C C C C C C C C C C C C C -0.293920 -0.192138 -0.283690 -0.234010 -0.015473 0.031218 -0.139871 -0.114006 0.141031 0.551958 -0.276040 -0.183508 0.223980 0.224565 -0.083532 -0.010438 0.233033 0.184287 0.165189 0.112618 -0.041253 0.00000 8.31636667e-01 -1.52585807e+00 -9.10010001e-01 2.45860807e+02 -1.87941003e+01 2.15435277e+02 3.65567033e+01 4.14839967e+00 1.35943804e+02 -7.7239 -2.2759 -0.0008 -0.0006 -0.0006 3.4855 12.8789 16.6289 22.1657 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6692 16.1315 22.1262 40.3274 48.5535 58.9395 68.9519 81.1211 88.7930 115.7522 119.4765 128.3967 165.5396 197.0862 207.4212 238.1558 257.8317 276.3013 301.0480 315.9265 337.5758 353.9265 369.5787 422.0826 434.2461 460.5639 473.6901 488.9120 531.9110 558.6138 579.3500 591.5856 609.7061 632.8890 644.2210 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