Gaussian 09 GINC-KIMIK2021 CBGUSER 000243745 EM64L-G09RevD.01 20-Jan-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 252.22469999999987 0 1 AuxInfo=1/0/N:15,14,20,21,16,18,17,19,10,12,11,13,9,6,5,8,7,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:41CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s5;s7;s6s8;s3;s4;s3;s4;s7;s8;s10;s11;s12;s13;s16s18;s17s19;s1;s5;s6;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30009.inp" -scrdir="/scratch/" chk=000243745.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243745 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 2 3 4 22 5 6 10 12 11 13 7 23 9 24 8 14 9 15 25 16 26 17 27 18 28 19 29 30 31 32 33 34 35 20 36 21 37 20 38 21 39 40 41 1.5184 1.5185 1.5185 1.1291 1.4006 1.4022 1.405 1.4018 1.4051 1.4018 1.4013 1.0906 1.3958 1.088 1.4123 1.4956 1.4018 1.4952 1.089 1.3965 1.0885 1.3964 1.0886 1.398 1.0904 1.3981 1.0902 1.0978 1.099 1.0993 1.0992 1.0974 1.0992 1.3989 1.0886 1.399 1.0886 1.3977 1.0887 1.3976 1.0887 1.0875 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 5 1 1 10 1 1 11 2 2 7 2 2 9 5 5 8 7 7 9 6 6 8 3 3 16 4 4 17 3 3 18 4 4 19 7 7 7 30 30 31 8 8 8 33 33 34 10 10 20 11 11 21 12 12 20 13 13 21 16 16 18 17 17 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 22 4 22 22 5 6 6 10 12 12 11 13 13 7 23 23 9 24 24 8 14 14 9 15 15 8 25 25 16 26 26 17 27 27 18 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 20 36 36 21 37 37 20 38 38 21 39 39 18 40 40 19 41 41 111.9533 111.795 106.9599 111.9093 106.9049 106.9339 121.8406 118.8414 119.3171 118.6654 121.9386 119.3953 118.663 121.9367 119.3997 120.8898 119.6513 119.4581 120.0995 120.2734 119.6254 119.646 119.5413 120.8127 119.1418 121.0145 119.8438 120.9046 119.3441 119.7513 120.2243 120.0543 119.7198 120.2192 120.0279 119.7508 120.1693 120.1232 119.7067 120.1663 120.1532 119.68 112.6104 111.2701 111.1739 107.1342 106.9955 107.3784 111.2336 112.6115 111.2052 107.0702 107.3713 107.0712 120.2122 119.8356 119.9522 120.2169 119.8385 119.9446 120.3033 119.712 119.9847 120.3025 119.7061 119.9914 119.6945 120.1202 120.1853 119.6942 120.1141 120.1917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3 3 4 4 22 22 2 2 4 4 22 22 2 2 3 3 22 22 1 1 6 6 1 1 5 5 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 2 2 23 23 2 2 24 24 5 5 14 14 5 5 5 8 8 8 7 7 15 15 7 7 7 9 9 9 3 3 26 26 4 4 27 27 3 3 28 28 4 4 29 29 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 7 7 7 7 9 9 9 9 8 8 8 8 14 14 14 14 14 14 9 9 9 9 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 5 6 5 6 5 6 10 12 10 12 10 12 11 13 11 13 11 13 7 23 7 23 9 24 9 24 16 26 16 26 18 28 18 28 17 27 17 27 19 29 19 29 8 14 8 14 8 25 8 25 9 15 9 15 30 31 32 30 31 32 6 25 6 25 33 34 35 33 34 35 20 36 20 36 21 37 21 37 20 38 20 38 21 39 21 39 18 40 18 40 19 41 19 41 16 40 16 40 17 41 17 41 -97.6574 81.987 28.8168 -151.5387 145.5541 -34.8014 -153.6176 26.6668 79.9703 -99.7453 -36.796 143.4884 79.5758 -100.1171 -153.926 26.3811 -37.1772 143.1299 -179.9427 -0.2789 0.4144 -179.9218 -179.9482 -0.4117 -0.2946 179.2419 -179.9958 -0.4494 -0.2728 179.2736 -179.9117 -0.2418 0.3747 -179.9554 179.9728 -0.5603 -0.3263 179.1406 -179.8743 -0.1471 0.435 -179.8378 -0.2465 179.7613 -179.911 0.0968 0.0096 179.9769 -179.5299 0.4375 -0.0415 179.9716 179.9506 -0.0363 -0.1226 120.1819 -120.1807 179.8853 -59.8102 59.8271 0.1592 -179.808 -179.8538 0.179 59.7317 179.9287 -59.8931 -120.2551 -0.0581 120.1201 0.0143 179.9879 -179.5336 0.44 0.019 179.9815 -179.4494 0.5132 -0.2194 179.7343 -179.8907 0.063 -0.2377 179.7219 -179.9662 -0.0066 0.1437 -179.8574 -179.8298 0.1691 0.1814 -179.835 -179.7811 0.2025 -0.0414 179.9597 -179.995 0.0061 -0.0723 179.9441 179.9682 -0.0154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 12488 LenP2D= 40000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.52D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00524 0.00561 0.00791 0.00827 0.01412 0.01421 0.01460 0.01509 0.01573 0.02002 0.02020 0.02036 0.02066 0.02078 0.02081 0.02081 0.02086 0.02092 0.02096 0.02103 0.02106 0.02110 0.02111 0.02115 0.02116 0.02117 0.02118 0.02122 0.02123 0.02132 0.02246 0.05613 0.06475 0.06491 0.07160 0.07170 0.07185 0.07213 0.15380 0.15894 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16022 0.16097 0.16325 0.18788 0.19345 0.21965 0.21997 0.22000 0.22015 0.22484 0.23405 0.23474 0.23696 0.24086 0.24680 0.24996 0.25006 0.25149 0.26180 0.30318 0.30576 0.30815 0.32595 0.32869 0.33448 0.33761 0.33772 0.33786 0.33824 0.33950 0.34733 0.34754 0.34805 0.34947 0.34955 0.34961 0.34973 0.34978 0.34982 0.34987 0.35029 0.35106 0.35113 0.37369 0.41196 0.41546 0.41599 0.41637 0.41722 0.42326 0.44691 0.44846 0.45263 0.45364 0.45507 0.45558 0.45782 0.45936 0.46016 0.46096 0.46222 0.49598 RFO step: Lambda=-3.40878161D-08. 1 2 3 0.00210509 0.00000289 0.00000000 0.00000161 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.90898 2.91078 2.91064 2.09777 2.67500 2.67551 2.68255 2.67669 2.68208 2.67728 2.67746 2.07200 2.66582 2.07341 2.69809 2.87038 2.67735 2.86968 2.07300 2.66738 2.07396 2.66729 2.07397 2.67285 2.06995 2.67295 2.07055 2.08437 2.09286 2.09278 2.09262 2.08499 2.09257 2.67446 2.07129 2.67443 2.07132 2.67045 2.07144 2.67029 2.07147 2.07094 2.07094 1.96690 1.96276 1.85318 1.96432 1.85269 1.85284 2.13775 2.08365 2.06133 2.07761 2.13747 2.06785 2.07703 2.13806 2.06778 2.13101 2.07836 2.07370 2.10255 2.08890 2.09170 2.08254 2.09494 2.10571 2.06862 2.11155 2.10300 2.12032 2.08601 2.07686 2.11184 2.08083 2.09050 2.11198 2.08121 2.08998 2.10701 2.08399 2.09208 2.10684 2.08621 2.09005 1.94122 1.94858 1.94737 1.88238 1.88085 1.85959 1.94777 1.94054 1.94886 1.88146 1.86005 1.88132 2.09562 2.09230 2.09526 2.09570 2.09237 2.09511 2.10024 2.08889 2.09405 2.10034 2.08868 2.09416 2.08382 2.09903 2.10033 2.08373 2.09921 2.10023 -1.71118 1.39726 0.53167 -2.64307 2.55085 -0.62389 -2.71344 0.45292 1.32770 -1.78912 -0.69200 2.47436 1.34770 -1.76620 -2.69129 0.47800 -0.67168 2.49761 3.10693 -0.05108 -0.00191 3.12326 -3.10867 0.02544 0.00122 3.13533 -3.11846 0.01716 -0.00064 3.13498 3.11615 -0.04063 -0.00081 3.12559 -3.11503 0.01994 -0.00001 3.13496 3.11225 -0.04367 -0.00179 3.12549 0.00027 3.13888 -3.12494 0.01367 0.00111 -3.13859 -3.13299 0.01050 0.00204 3.13967 -3.13655 0.00109 0.00350 2.10709 -2.09731 -3.14112 -1.03753 1.04126 -0.00275 3.13696 -3.14040 -0.00069 1.03466 3.13606 -1.04517 -2.11097 -0.00957 2.09238 0.00206 -3.13697 -3.13353 0.01064 0.00218 -3.13738 -3.13276 0.01087 0.00085 3.13846 -3.12548 0.01213 0.00143 3.13826 -3.12582 0.01102 -0.00200 -3.13861 3.13702 0.00040 -0.00254 -3.13893 3.13701 0.00062 0.00057 3.13718 -3.13703 -0.00042 0.00076 3.13715 -3.13607 0.00032 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 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 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 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 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 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0.00006 0.00001 0.00003 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00014 -0.00006 -0.00005 -0.00002 -0.00012 0.00010 -0.00007 0.00009 -0.00002 -0.00017 0.00018 0.00000 0.00010 -0.00010 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00002 -0.00005 0.00002 -0.00004 0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00006 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00009 -0.00002 0.00001 0.00008 -0.00001 0.00000 -0.00004 -0.00001 0.00007 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00108 0.00094 0.00112 0.00099 0.00118 0.00104 -0.00184 -0.00209 -0.00186 -0.00211 -0.00190 -0.00215 0.00021 0.00043 0.00034 0.00056 0.00025 0.00047 0.00003 -0.00003 0.00016 0.00010 0.00000 0.00005 -0.00013 -0.00008 -0.00029 -0.00038 -0.00005 -0.00014 0.00027 0.00044 0.00002 0.00020 0.00009 0.00011 -0.00012 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0.00007 0.00013 0.00008 0.00008 0.00014 0.00007 -0.00002 0.00027 0.00018 -0.00045 -0.00042 -0.00050 -0.00065 -0.00062 -0.00070 0.00002 -0.00002 0.00001 -0.00003 -0.00012 -0.00008 -0.00002 0.00002 -0.00013 0.00003 -0.00013 0.00003 -0.00016 0.00004 -0.00006 0.00014 -0.00008 0.00007 -0.00004 0.00011 -0.00007 0.00013 -0.00010 0.00009 0.00013 -0.00002 -0.00003 -0.00018 0.00020 0.00001 0.00000 -0.00020 -0.00005 0.00013 0.00000 -0.00002 0.00005 -0.00004 0.00007 -0.00011 -0.00005 0.00002 -0.00003 0.00000 0.00005 0.00001 0.00000 -0.00005 -0.00003 -0.00006 -0.00001 -0.00006 -0.00001 0.00002 0.00000 0.00008 -0.00001 -0.00003 0.00002 0.00004 0.00000 0.00000 -0.00001 0.00004 0.00002 0.00005 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00025 -0.00006 -0.00009 -0.00004 -0.00012 0.00004 -0.00005 0.00006 -0.00001 -0.00028 0.00027 0.00002 0.00015 -0.00020 0.00005 -0.00001 0.00003 -0.00002 0.00002 0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00007 0.00000 -0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00003 0.00010 -0.00007 -0.00001 0.00000 0.00000 0.00003 0.00010 -0.00004 -0.00008 -0.00007 0.00006 0.00011 0.00002 -0.00003 -0.00005 0.00004 -0.00010 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00003 -0.00004 0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00084 0.00104 0.00094 0.00115 0.00090 0.00111 -0.00294 -0.00338 -0.00304 -0.00348 -0.00300 -0.00343 0.00052 0.00054 0.00078 0.00080 0.00064 0.00066 0.00026 0.00022 0.00006 0.00002 -0.00016 -0.00018 0.00003 0.00001 -0.00048 -0.00056 -0.00006 -0.00015 0.00052 0.00069 0.00009 0.00027 0.00006 -0.00001 0.00004 -0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00006 -0.00018 -0.00003 -0.00014 -0.00012 -0.00009 -0.00010 -0.00007 -0.00003 -0.00028 0.00009 -0.00016 0.00041 0.00040 0.00051 0.00029 0.00028 0.00039 0.00012 0.00009 0.00036 0.00034 -0.00107 -0.00105 -0.00118 -0.00132 -0.00130 -0.00143 -0.00001 -0.00006 0.00007 0.00002 -0.00003 -0.00005 0.00004 0.00002 -0.00005 -0.00003 -0.00023 -0.00021 -0.00005 0.00000 -0.00006 0.00000 0.00005 0.00011 0.00010 0.00016 -0.00001 0.00009 0.00000 0.00011 -0.00002 -0.00008 -0.00004 -0.00010 0.00006 -0.00005 0.00000 -0.00010 2.90894 2.91091 2.91064 2.09775 2.67505 2.67546 2.68261 2.67659 2.68202 2.67730 2.67743 2.07200 2.66587 2.07343 2.69809 2.87033 2.67732 2.86962 2.07299 2.66732 2.07396 2.66731 2.07397 2.67293 2.06995 2.67293 2.07057 2.08440 2.09286 2.09279 2.09261 2.08503 2.09259 2.67451 2.07130 2.67442 2.07132 2.67040 2.07145 2.67032 2.07147 2.07094 2.07095 1.96714 1.96270 1.85308 1.96428 1.85257 1.85288 2.13770 2.08371 2.06132 2.07733 2.13774 2.06787 2.07718 2.13786 2.06783 2.13100 2.07839 2.07368 2.10258 2.08893 2.09165 2.08255 2.09495 2.10568 2.06863 2.11154 2.10301 2.12029 2.08596 2.07693 2.11184 2.08083 2.09050 2.11193 2.08126 2.08998 2.10698 2.08409 2.09201 2.10683 2.08622 2.09005 1.94126 1.94868 1.94733 1.88230 1.88078 1.85965 1.94788 1.94056 1.94883 1.88141 1.86010 1.88122 2.09561 2.09231 2.09526 2.09572 2.09238 2.09509 2.10027 2.08885 2.09406 2.10031 2.08871 2.09416 2.08380 2.09903 2.10035 2.08375 2.09920 2.10023 -1.71035 1.39829 0.53262 -2.64193 2.55176 -0.62279 -2.71639 0.44954 1.32466 -1.79260 -0.69500 2.47093 1.34822 -1.76566 -2.69051 0.47880 -0.67104 2.49827 3.10719 -0.05086 -0.00185 3.12328 -3.10883 0.02526 0.00125 3.13534 -3.11894 0.01659 -0.00070 3.13483 3.11667 -0.03994 -0.00072 3.12586 -3.11497 0.01993 0.00003 3.13492 3.11223 -0.04368 -0.00178 3.12550 0.00021 3.13870 -3.12497 0.01352 0.00099 -3.13868 -3.13309 0.01043 0.00201 3.13940 -3.13646 0.00093 0.00391 2.10749 -2.09680 -3.14083 -1.03725 1.04165 -0.00263 3.13705 -3.14004 -0.00036 1.03359 3.13501 -1.04635 -2.11229 -0.01087 2.09095 0.00204 -3.13703 -3.13345 0.01066 0.00215 -3.13743 -3.13272 0.01089 0.00079 3.13843 -3.12572 0.01192 0.00137 3.13827 -3.12587 0.01102 -0.00195 -3.13850 3.13712 0.00056 -0.00255 -3.13884 3.13702 0.00073 0.00055 3.13710 -3.13708 -0.00052 0.00081 3.13710 -3.13607 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.008224 0.002105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.051912e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 2 3 4 22 5 6 10 12 11 13 7 23 9 24 8 14 9 15 25 16 26 17 27 18 28 19 29 30 31 32 33 34 35 20 36 21 37 20 38 21 39 40 41 1.5394 1.5403 1.5402 1.1101 1.4156 1.4158 1.4195 1.4164 1.4193 1.4168 1.4168 1.0965 1.4107 1.0972 1.4278 1.5189 1.4168 1.5186 1.097 1.4115 1.0975 1.4115 1.0975 1.4144 1.0954 1.4145 1.0957 1.103 1.1075 1.1075 1.1074 1.1033 1.1073 1.4153 1.0961 1.4152 1.0961 1.4131 1.0962 1.4131 1.0962 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 5 1 1 10 1 1 11 2 2 7 2 2 9 5 5 8 7 7 9 6 6 8 3 3 16 4 4 17 3 3 18 4 4 19 7 7 7 30 30 31 8 8 8 33 33 34 10 10 20 11 11 21 12 12 20 13 13 21 16 16 18 17 17 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 22 4 22 22 5 6 6 10 12 12 11 13 13 7 23 23 9 24 24 8 14 14 9 15 15 8 25 25 16 26 26 17 27 27 18 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 20 36 36 21 37 37 20 38 38 21 39 39 18 40 40 19 41 41 112.6948 112.4577 106.1791 112.5474 106.1511 106.1602 122.4842 119.3844 118.1052 119.0382 122.4681 118.479 119.0051 122.5016 118.4749 122.098 119.0813 118.8141 120.4674 119.6854 119.8458 119.3206 120.0311 120.648 118.5233 120.9831 120.4932 121.4851 119.5193 118.9954 120.9994 119.223 119.7768 121.0074 119.2445 119.747 120.7226 119.4041 119.8676 120.713 119.5312 119.7508 111.224 111.6455 111.576 107.8525 107.7647 106.5466 111.5991 111.1848 111.6614 107.7999 106.5733 107.7916 120.07 119.8802 120.0497 120.0748 119.8839 120.0412 120.3351 119.6845 119.98 120.3407 119.6724 119.9863 119.3938 120.2653 120.3402 119.389 120.2759 120.3344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3 3 4 4 22 22 2 2 4 4 22 22 2 2 3 3 22 22 1 1 6 6 1 1 5 5 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 2 2 23 23 2 2 24 24 5 5 14 14 5 5 5 8 8 8 7 7 15 15 7 7 7 9 9 9 3 3 26 26 4 4 27 27 3 3 28 28 4 4 29 29 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 7 7 7 7 9 9 9 9 8 8 8 8 14 14 14 14 14 14 9 9 9 9 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 5 6 5 6 5 6 10 12 10 12 10 12 11 13 11 13 11 13 7 23 7 23 9 24 9 24 16 26 16 26 18 28 18 28 17 27 17 27 19 29 19 29 8 14 8 14 8 25 8 25 9 15 9 15 30 31 32 30 31 32 6 25 6 25 33 34 35 33 34 35 20 36 20 36 21 37 21 37 20 38 20 38 21 39 21 39 18 40 18 40 19 41 19 41 16 40 16 40 17 41 17 -98.0435 80.057 30.4627 -151.4368 146.1531 -35.7464 -155.4688 25.9502 76.0717 -102.5093 -39.6486 141.7703 77.2174 -101.1956 -154.1994 27.3876 -38.4845 143.1025 178.014 -2.9269 -0.1096 178.9495 -178.1135 1.4579 0.07 179.6414 -178.6746 0.9829 -0.0366 179.6209 178.5422 -2.3281 -0.0464 179.0832 -178.478 1.1427 -0.0006 179.6201 178.3186 -2.5018 -0.1024 179.0771 0.0155 179.8445 -179.046 0.783 0.0637 -179.8278 -179.507 0.6015 0.117 179.8901 -179.7109 0.0622 0.2005 120.7274 -120.167 -179.9728 -59.4459 59.6597 -0.1575 179.7345 -179.9318 -0.0397 59.2819 179.6831 -59.8838 -120.9495 -0.5483 119.8848 0.1178 -179.7349 -179.5379 0.6095 0.125 -179.7584 -179.4939 0.6228 0.0486 179.8206 -179.0771 0.6949 0.0817 179.8093 -179.096 0.6316 -0.1146 -179.8294 179.7378 0.023 -0.1454 -179.8475 179.7377 0.0356 0.0324 179.747 -179.7389 -0.0243 0.0434 179.7453 -179.6834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.22469999999987 AuxInfo=1/0/N:15,14,20,21,16,18,17,19,10,12,11,13,9,6,5,8,7,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:41CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s5;s7;s6s8;s3;s4;s3;s4;s7;s8;s10;s11;s12;s13;s16s18;s17s19;s1;s5;s6;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.518436 0.000000 1.518463 2.517011 0.000000 1.518540 2.514724 2.516446 0.000000 2.551712 1.400593 3.438955 2.902210 0.000000 2.515185 1.402246 3.262139 3.761951 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8.671003 6.801954 4.983641 5.406910 3.512205 9.045074 6.856372 6.190890 7.954261 4.020098 3.073622 2.511572 1.775389 1.786105 0.000000 4.727274 5.959182 3.453346 5.292920 6.954785 6.403622 8.156943 8.485866 7.677612 2.176077 6.349626 3.918203 5.272573 9.304710 9.896762 1.096081 7.227898 3.437396 6.302739 2.181268 7.212766 4.740049 6.976448 5.959234 8.204831 2.502634 6.702357 5.013475 4.745539 9.147536 9.675846 10.204948 10.156573 10.161026 10.665035 0.000000 4.726552 5.300317 5.953059 3.453179 5.334566 6.318319 6.359291 7.240150 7.198597 6.343752 2.176081 6.992725 3.918175 6.856834 8.487347 7.625732 1.096095 8.175220 3.437223 8.460039 2.181176 4.733139 4.844967 6.648230 8.074558 5.844146 2.502158 7.052589 5.013758 6.367002 7.907386 6.992406 9.137501 9.153782 8.364929 8.121849 0.000000 4.767213 4.988953 3.449041 5.601000 5.336244 5.406356 6.032733 6.386603 6.084460 3.912252 6.999929 2.176635 5.340796 6.837350 7.476298 3.437341 7.972259 1.096161 6.561590 2.178675 7.787981 5.489866 5.439492 5.546417 6.682225 5.009735 7.459218 2.502776 4.387848 6.788933 6.747547 7.907171 7.293834 7.863179 8.381490 4.346532 9.023501 0.000000 4.767693 5.586205 4.993967 3.449218 5.312109 6.985822 6.513640 7.759746 7.936324 5.347681 3.912184 5.414516 2.176564 6.727085 9.077420 6.047022 3.437275 6.104891 1.096174 6.399619 2.178680 5.496405 4.346700 7.465387 8.992437 5.427471 5.009668 5.564556 2.500849 5.867699 7.393651 7.391931 9.262843 9.930875 9.269856 6.608840 4.346436 6.703042 0.000000 5.487211 6.277484 3.947652 6.217762 6.985585 6.677734 7.952730 8.272494 7.671546 3.443159 7.540527 3.447041 5.944979 8.925907 9.510559 2.183425 8.456763 2.182314 7.069769 1.095893 8.255464 5.884933 7.025497 6.458464 8.188466 4.348176 7.993808 4.349266 5.054789 8.803904 9.012923 9.953459 9.501250 9.800652 10.400808 2.516462 9.476702 2.514464 7.174416 0.000000 5.487127 6.212815 6.276613 3.947742 5.963717 7.514209 7.070995 8.250162 8.418318 6.610469 3.443216 7.049053 3.447041 7.262682 9.512337 7.618687 2.183529 8.002655 2.182181 8.265128 1.095896 5.885476 5.093769 7.966505 9.430740 6.325527 4.347951 7.136728 4.348353 6.457682 8.166718 7.599288 9.915828 10.341063 9.462273 8.096086 2.516491 8.730797 2.514399 9.153676 0.000000 0.3544016 0.2476706 0.1720844 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= 242 242 243 243 243 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 12432 LenP2D= 39687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.01D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 242 243 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -810.759438248422 -810.901638460178 -0.142200211756 -811.109006527442 -0.207368067264 -811.104011130397 0.004995397044 -811.112412749770 -0.008401619373 -811.112871925605 -0.000459175835 -811.112897723593 -0.000025797987 -811.112902300668 -0.000004577076 -811.113092516563 -0.000190215895 -811.113092922097 -0.000000405534 -811.113092878326 0.000000043771 -811.113093001987 -0.000000123662 -811.113093006724 -0.000000004737 -811.113093006934 -0.000000000209 -811.113093006986 -0.000000000053 -811.113093007002 -0.000000000015 -811.113093007 16 8.076539923421e+02 -4.954684924399e+03 1.799840276978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.03893859e-01 -9.13839772e-02 -1.24338427e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001257549 0.000644563 0.012378688 -0.006592232 -0.002018343 0.006180751 0.003390673 -0.003249277 0.006946651 0.000064756 0.005524366 0.006305821 -0.001726839 -0.000087298 -0.001178738 -0.000801342 0.002487892 0.003248108 -0.001895501 -0.001819672 -0.003419496 0.003669543 0.002304347 0.002311398 0.001250596 0.003680458 0.004017985 -0.002057048 -0.000935107 0.002090433 0.001538343 -0.000719637 0.002497078 0.005438860 -0.001903525 -0.004100732 -0.000412934 0.004840060 -0.004704339 0.003201698 -0.004711033 -0.006784968 0.008906151 -0.000350593 -0.001498080 -0.009233734 0.002609524 0.004815402 0.001564488 -0.008440864 0.006328208 0.003371343 0.004801276 -0.008205855 -0.004518713 -0.000731666 -0.009008034 -0.004455010 0.008388328 -0.003887393 -0.004509774 -0.008529371 -0.003446928 0.001302099 -0.000274931 -0.011127722 -0.001539577 -0.002490515 -0.001398090 -0.003472672 0.002341738 0.004466828 0.004073452 0.002188630 0.002612414 -0.001103531 -0.003409507 0.004554733 0.002707322 0.001265067 0.004879711 0.002951600 -0.001006837 -0.000079580 -0.000732655 0.003161986 -0.000909117 -0.003864788 -0.000850102 -0.000553125 0.004372989 0.002074143 -0.003591976 0.004855179 -0.003156961 0.000199188 0.002507343 0.000522341 -0.005252762 0.000071831 0.002559985 0.003553211 0.003229871 -0.004586108 -0.001501691 -0.004318391 0.001918299 0.002250553 0.000113938 -0.004362828 0.002903668 0.001793585 0.002654079 -0.003985250 -0.002599217 -0.000307755 -0.004400452 -0.002581225 0.004872935 -0.001851544 -0.002702928 -0.004898084 -0.001654954 0.012378688 0.004064747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -811.120392775611 -811.120432143615 -0.000039368004 -811.120432075690 0.000000067926 -811.120432284331 -0.000000208642 -811.120432322733 -0.000000038402 -811.120432324543 -0.000000001810 -811.120432324636 -0.000000000093 -811.120432324622 0.000000000014 -811.120432324677 -0.000000000055 -811.120432325 9 8.066701808999e+02 -4.912326384415e+03 1.779232673410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.915536 -9.911620 -9.911147 -9.906966 -9.906519 -9.906142 -9.902683 -9.902426 -9.902049 -9.901752 -9.901739 -9.901447 -9.899688 -9.899481 -9.897398 -9.896809 -9.895828 -9.894393 -9.891235 -9.889327 -9.888044 -0.787636 -0.771149 -0.767594 -0.726091 -0.690882 -0.682175 -0.670453 -0.668337 -0.665894 -0.631041 -0.615968 -0.587706 -0.544313 -0.540364 -0.537824 -0.528309 -0.515808 -0.495364 -0.460780 -0.452813 -0.431852 -0.423047 -0.410240 -0.400260 -0.398331 -0.390147 -0.383362 -0.381436 -0.368747 -0.367776 -0.366334 -0.359763 -0.354742 -0.349964 -0.347461 -0.336927 -0.330381 -0.317952 -0.313981 -0.308058 -0.300871 -0.296921 -0.295733 -0.284024 -0.283214 -0.282188 -0.224810 -0.222251 -0.220949 -0.213420 -0.210231 -0.197838 -0.041857 -0.037410 -0.035439 -0.026778 -0.023522 -0.022892 0.085559 0.089146 0.094987 0.095851 0.096858 0.102971 0.103779 0.115608 0.126680 0.133181 0.134858 0.137463 0.139796 0.142057 0.144573 0.147733 0.152085 0.153152 0.154859 0.162162 0.164128 0.172939 0.179702 0.196872 0.198189 0.204430 0.208389 0.211326 0.214930 0.222229 0.228744 0.237515 0.241466 0.247804 0.251568 0.260556 0.263079 0.270515 0.277228 0.282004 0.286830 0.287204 0.296899 0.304408 0.308118 0.311019 0.320131 0.322890 0.335115 0.340955 0.345300 0.352490 0.356894 0.361916 0.365737 0.367052 0.371771 0.374145 0.376979 0.380338 0.387710 0.389930 0.393864 0.398764 0.403239 0.408489 0.412122 0.427603 0.428208 0.430621 0.434785 0.436645 0.440225 0.454427 0.461046 0.467513 0.471772 0.475912 0.480490 0.497576 0.502056 0.507093 0.519526 0.542898 0.547157 0.552101 0.556797 0.571013 0.581175 0.585267 0.598291 0.618584 0.627127 0.631891 0.637214 0.645206 0.647157 0.658813 0.674315 0.683352 0.694577 0.708708 0.728737 0.745301 0.762809 0.772362 0.779380 0.788769 0.830435 0.862944 0.885431 0.894659 0.907758 0.924437 0.926379 0.949705 0.951387 0.973458 0.978758 0.979819 0.995595 1.003606 1.012258 1.033324 1.054717 1.063156 1.076405 1.087120 1.096899 1.106810 1.127598 1.138815 1.152554 1.155503 1.170106 1.190814 1.199464 1.218804 1.225467 1.234192 1.279391 1.301943 1.359397 1.370126 1.375209 1.399046 1.451627 1.487782 1.520758 1.525011 22.290007 22.387682 22.389849 22.555233 22.561014 22.568020 22.573235 22.578128 22.618838 22.635713 22.649442 22.660978 22.667235 22.685855 22.696408 22.705524 22.736747 22.750171 22.786508 22.789385 22.821973 15.955768 15.954788 15.954826 15.955409 15.955257 15.954537 15.955761 15.955771 15.955663 15.955677 15.956314 15.956281 15.954544 15.954562 15.954297 15.954259 15.954568 15.954297 15.952974 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.17425 0.81385 0.71206 0.77705 0.86836 0.86451 0.91968 0.07565 0.06650 0.22698 1.17440 0.81386 0.75161 0.42438 0.88637 0.82602 0.86802 -0.14969 0.03800 -0.11768 1.17442 0.81386 0.75325 0.42986 0.87190 0.85347 0.84673 -0.08686 -0.03733 -0.04829 1.17442 0.81385 0.75347 0.42905 0.80672 0.88640 0.87875 0.08402 -0.12209 -0.14957 1.17436 0.81385 0.74763 0.58625 0.92138 0.82930 0.87202 0.12509 0.24563 0.26725 1.17437 0.81401 0.74900 0.56210 0.91949 0.82230 0.87738 0.10011 0.21130 0.22469 1.17440 0.81388 0.75321 0.41960 0.91657 0.80885 0.85035 -0.13045 0.08683 -0.02185 1.17440 0.81393 0.75363 0.42401 0.89198 0.81804 0.86634 -0.10796 0.08354 -0.03894 1.17439 0.81402 0.75123 0.54898 0.92323 0.81967 0.86922 0.15248 0.22010 0.15427 1.17438 0.81402 0.75103 0.55426 0.87587 0.87498 0.86341 0.12662 0.13231 0.24383 1.17438 0.81402 0.75097 0.55576 0.81314 0.90593 0.89518 0.21332 0.05818 0.23573 1.17438 0.81399 0.75113 0.56521 0.90096 0.86600 0.84878 0.20873 0.07887 0.17111 1.17438 0.81400 0.75084 0.56440 0.80423 0.92874 0.88303 0.16823 0.13037 0.16568 1.17419 0.81429 0.72262 0.73551 0.92989 0.90804 0.89246 0.24078 0.21268 0.19200 1.17419 0.81430 0.72271 0.73172 0.87645 0.92443 0.92879 0.15967 0.23682 0.24154 1.17442 0.81414 0.75456 0.52941 0.88911 0.86523 0.84975 0.17801 0.08010 0.10170 1.17442 0.81414 0.75458 0.52948 0.80069 0.91999 0.88340 0.16522 0.12400 0.07005 1.17442 0.81412 0.75439 0.52992 0.87487 0.86877 0.85993 0.06045 0.11362 0.19223 1.17442 0.81412 0.75444 0.53066 0.80574 0.90376 0.89412 0.21742 -0.01682 0.16407 1.17442 0.81416 0.75433 0.53888 0.87560 0.87900 0.84824 0.08466 0.17344 0.10216 1.17442 0.81417 0.75426 0.53921 0.80672 0.91981 0.87631 0.20124 0.11324 0.04657 0.51169 0.27198 0.51583 0.22530 0.51655 0.24837 0.51730 0.25538 0.51643 0.24795 0.51640 0.24774 0.51478 0.22916 0.51479 0.22905 0.51202 0.25315 0.50819 0.26944 0.50802 0.26756 0.50816 0.26781 0.51196 0.25986 0.50807 0.26700 0.51638 0.25990 0.51639 0.26016 0.51633 0.26015 0.51630 0.25979 0.51610 0.25776 0.51609 0.25767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.498891 0.484712 0.428986 0.444973 -0.582743 -0.454750 0.328607 0.321022 -0.427598 -0.410727 -0.416604 -0.379161 -0.383907 -0.822481 -0.810619 -0.236424 -0.235959 -0.242728 -0.241928 -0.244905 -0.245947 0.216333 0.258872 0.235084 0.227323 0.235620 0.235860 0.256066 0.256162 0.234838 0.222365 0.224423 0.224032 0.228176 0.224936 0.223728 0.223450 0.223518 0.223907 0.226144 0.226234 0.00000 3.06380363e-01 -9.10584364e-02 -1.26904687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7787 -0.2314 -0.3226 0.8741 -114.7319 -118.6285 -117.2572 -0.7879 -1.3336 -0.4771 2.1407 -1.7559 -0.3847 -0.7879 -1.3336 -0.4771 24.0196 -19.7006 13.7618 -37.0013 12.4058 -3.3674 -8.2758 1.1390 -7.3857 0.5241 -4815.7678 -3138.9760 -885.2535 26.1694 12.2685 102.9045 -127.4816 28.6644 -26.7846 -1280.7571 -953.4939 -664.7770 67.3255 45.4312 60.9597 0 -811.1204323 4.254E-9 1.782E-5 1.5915318,-1.3055044,-0.2860273,-0.5857545,-0.9915167,-0.3546784 C01 [X(C21H20)] 0.3063804 -0.0910584 -0.1269047 @ -0.000014466 -0.000004784 0.000015747 0.000030444 0.000008856 0.000005061 0.000004433 0.000043072 -0.000054530 -0.000007566 -0.000046652 0.000023489 -0.000011239 -0.000013537 0.000006965 -0.000018060 -0.000013531 -0.000007588 0.000007544 -0.000021468 -0.000030715 0.000030549 0.000005628 0.000001209 0.000024368 -0.000012089 0.000001564 -0.000007671 -0.000002209 0.000001999 -0.000002488 0.000026885 -0.000002556 0.000005830 -0.000024611 0.000048316 0.000002733 0.000009029 0.000006637 -0.000006844 0.000056880 0.000069967 -0.000085710 -0.000017553 -0.000010053 0.000011152 -0.000012022 0.000013194 -0.000011326 0.000004323 -0.000008736 -0.000009926 0.000015372 -0.000004178 -0.000001030 0.000018573 -0.000008369 0.000006071 -0.000002173 -0.000015510 0.000011468 -0.000003318 0.000007245 0.000009536 0.000004375 -0.000020048 0.000004231 0.000002332 -0.000009638 0.000003444 0.000007272 0.000004128 -0.000007431 0.000005006 0.000003378 -0.000006337 0.000001245 -0.000004193 -0.000000743 -0.000004133 0.000000937 0.000001585 0.000000289 -0.000014762 0.000000853 0.000001845 -0.000009602 -0.000007468 -0.000018036 -0.000017882 0.000001147 -0.000005583 -0.000012829 -0.000001565 -0.000017290 0.000002083 0.000013845 -0.000000921 0.000000329 0.000020369 0.000009373 0.000013782 0.000009768 -0.000010161 0.000015906 -0.000003096 0.000001548 -0.000005225 -0.000001264 -0.000001429 0.000000134 0.000007561 -0.000000546 -0.000003466 -0.000000229 0.000001338 -0.000003412 0.000006290 0.000007782 -0.000000354 -0.000008762 0.000001022 0.000001576 252.22469999999987 AuxInfo=1/0/N:15,14,20,21,16,18,17,19,10,12,11,13,9,6,5,8,7,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:41CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s5;s7;s6s8;s3;s4;s3;s4;s7;s8;s10;s11;s12;s13;s16s18;s17s19;s1;s5;s6;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000243745 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.22469999999987 0 1 AuxInfo=1/0/N:15,14,20,21,16,18,17,19,10,12,11,13,9,6,5,8,7,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:41CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s5;s7;s6s8;s3;s4;s3;s4;s7;s8;s10;s11;s12;s13;s16s18;s17s19;s1;s5;s6;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30558.inp" -scrdir="/scratch/" chk=000243745-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243745 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000234 0.000063 0.080253 0.027002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.449002e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1515.3031271673 250 584 250 73 73 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.22469999999987 AuxInfo=1/0/N:15,14,20,21,16,18,17,19,10,12,11,13,9,6,5,8,7,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:41CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s5;s7;s6s8;s3;s4;s3;s4;s7;s8;s10;s11;s12;s13;s16s18;s17s19;s1;s5;s6;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.539368 0.000000 1.540321 2.563572 0.000000 1.540243 2.559972 2.562103 0.000000 2.591145 1.415552 3.506388 2.976967 0.000000 2.552052 1.415816 3.306886 3.820849 2.428294 0.000000 3.900394 2.478447 4.728253 4.371546 1.416849 2.835819 0.000000 4.407245 2.868565 5.173906 5.221183 2.455040 2.466793 1.427767 0.000000 3.856044 2.453575 4.565309 4.973531 2.798154 1.410693 2.444937 1.416794 0.000000 2.551540 3.838634 1.419542 3.265900 4.871482 4.424680 6.121764 6.506778 5.756146 0.000000 2.550828 3.273499 3.832921 1.419293 3.602628 4.353319 4.834382 5.631943 5.406615 4.376492 0.000000 2.592566 2.961727 1.416445 3.542284 3.545393 3.600146 4.534652 4.981409 4.563075 2.437000 4.900351 0.000000 2.593179 3.530023 2.966028 1.416755 3.585135 4.891183 4.949211 6.007565 5.957000 3.551354 2.437000 3.609236 0.000000 5.132241 3.860244 5.910471 5.283976 2.543378 4.354577 1.518941 2.560613 3.846686 7.312723 5.666955 5.579627 5.580717 0.000000 5.925522 4.387050 6.642163 6.702839 3.855763 3.854666 2.564538 1.518571 2.548893 7.974040 7.038323 6.323271 7.439909 2.983809 0.000000 3.861560 4.996997 2.464027 4.541246 5.940267 5.487067 7.114045 7.466618 6.725328 1.411520 5.718975 2.822147 4.537235 8.245897 8.870008 0.000000 3.860976 4.544713 4.992415 2.463861 4.583781 5.691649 5.735640 6.692130 6.648207 5.427646 1.411466 5.983010 2.822104 6.283075 8.018756 6.677685 0.000000 3.888862 4.358961 2.460471 4.744137 4.910028 4.846569 5.802874 6.181231 5.736739 2.816113 6.130397 1.414411 4.581698 6.753988 7.419553 2.441951 7.137627 0.000000 3.889220 4.732959 4.361861 2.460669 4.568761 6.114054 5.831750 7.011307 7.104065 4.787317 2.816034 4.979452 1.414466 6.203320 8.373589 5.697979 2.441810 5.859713 0.000000 4.391372 5.212552 2.851764 5.159177 5.961581 5.668837 6.983881 7.331813 6.722482 2.448928 6.482196 2.452854 4.983375 8.008010 8.630237 1.415262 7.445855 1.413138 6.183959 0.000000 4.391292 5.154627 5.211596 2.851850 5.001431 6.458127 6.186984 7.320591 7.410849 5.604890 2.448930 6.021180 2.452900 6.534782 8.641991 6.674332 1.415248 7.027969 1.413057 7.322924 0.000000 1.110094 2.134073 2.134522 2.134577 3.388739 2.644316 4.570764 4.834113 4.027885 2.661126 2.654064 3.372913 3.378862 5.899793 6.320647 4.038866 4.034336 4.540960 4.545589 4.812535 4.812988 0.000000 2.796593 2.171359 3.647361 2.630808 1.096457 3.422212 2.169602 3.443465 3.894505 4.942350 3.292624 3.704602 2.878794 2.728639 4.731387 5.985030 4.016534 5.009764 3.681930 6.018167 4.186558 3.730456 0.000000 2.742266 2.178769 3.298280 4.154819 3.426979 1.097204 3.932964 3.455024 2.175893 4.126972 4.655263 3.788864 5.303263 5.451763 4.724269 5.152261 6.055021 4.886275 6.568188 5.481052 6.892697 2.447863 4.334319 0.000000 4.723528 3.442990 5.333104 5.933004 3.895123 2.172186 3.438050 2.171967 1.096982 6.407368 6.311457 5.321882 6.971825 4.728822 2.741434 7.305210 7.583977 6.374110 8.143322 7.295892 8.418968 4.723996 4.991458 2.497260 0.000000 2.730909 4.170039 2.177336 3.215282 5.281420 4.731738 6.578627 6.948950 6.129240 1.097494 4.032366 3.431243 3.689864 7.800682 8.441829 2.176132 5.035680 3.913591 4.766726 3.441914 5.353815 2.473413 5.334729 4.325136 6.751483 0.000000 2.730319 3.232683 4.162196 2.177351 3.764525 4.007353 4.845397 5.401543 5.022818 4.693519 1.097497 5.293800 3.431453 5.819415 6.764216 6.095633 2.175765 6.570850 3.913512 6.916729 3.441699 2.460120 3.748451 4.196307 5.812922 4.253173 0.000000 2.802844 2.603745 2.174778 3.711578 2.841059 3.249146 3.633468 4.130897 3.947255 3.430956 5.001644 1.095373 3.805974 4.599267 5.403918 3.917435 6.066659 2.177959 5.123949 3.443089 6.122770 3.709307 3.082307 3.722301 4.775067 4.337470 5.369668 0.000000 2.806217 3.695728 2.616019 2.176693 3.753746 5.003526 5.067953 6.098305 6.045708 3.214765 3.432075 2.918472 1.095688 5.691029 7.510155 3.938324 3.917701 3.697843 2.177010 4.149555 3.442595 3.721041 3.103181 5.402820 7.043507 3.646991 4.339200 3.191477 0.000000 5.072701 4.049661 5.827089 4.933151 2.634821 4.852411 2.176424 3.477574 4.621304 7.186654 5.326868 5.528578 4.997347 1.102999 4.075707 8.108083 5.751095 6.679922 5.444067 7.892266 5.807873 5.938564 2.353019 5.929784 5.595100 7.660476 5.667201 4.612358 5.126842 0.000000 5.817671 4.522611 6.379425 6.100493 3.287255 4.880450 2.185118 2.886761 4.218589 7.796398 6.631406 5.814562 6.291652 1.107494 2.947758 8.591167 7.280659 6.840091 6.970332 8.176661 7.440290 6.630405 3.511353 5.956378 4.984933 8.399588 6.812248 4.753850 6.234846 1.786654 0.000000 5.825643 4.517915 6.769175 5.906323 3.283229 4.875953 2.184218 2.887072 4.215694 8.150656 6.050689 6.563464 6.313080 1.107452 2.950618 9.164998 6.577594 7.785435 6.818139 9.009213 6.945962 6.474070 3.498872 5.953445 4.981320 8.545114 6.081272 5.615011 6.559890 1.785624 1.775273 0.000000 6.418630 4.908794 6.956867 7.174363 4.224324 4.514428 2.890123 2.184113 3.292440 8.322300 7.653657 6.421170 7.737930 2.947427 1.107364 9.097608 8.591405 7.395824 8.666091 8.691406 9.064290 6.947963 4.985158 5.410651 3.522320 8.904193 7.508031 5.417397 7.681338 4.011711 2.500798 3.068927 0.000000 6.392335 4.887190 7.055685 7.328814 4.630835 4.052507 3.479907 2.175857 2.643230 8.310436 7.647313 6.768561 8.172727 4.075586 1.103328 9.172373 8.716739 7.801366 9.181890 8.950211 9.434402 6.642389 5.599232 4.725258 2.369960 8.753694 7.256551 5.928172 8.231749 5.159155 4.011592 4.016539 1.786217 0.000000 6.430011 4.908107 7.319741 7.015914 4.226964 4.510140 2.895025 2.184874 3.286978 8.658587 7.162255 7.110226 7.762382 2.955437 1.107343 9.644671 8.011218 8.281391 8.552083 9.482134 8.671003 6.801954 4.983641 5.406910 3.512205 9.045073 6.856371 6.190890 7.954260 4.020098 3.073622 2.511571 1.775390 1.786105 0.000000 4.727274 5.959182 3.453346 5.292920 6.954784 6.403622 8.156942 8.485866 7.677612 2.176077 6.349625 3.918202 5.272574 9.304709 9.896762 1.096081 7.227898 3.437396 6.302739 2.181268 7.212767 4.740049 6.976448 5.959233 8.204830 2.502634 6.702356 5.013474 4.745539 9.147536 9.675846 10.204948 10.156572 10.161025 10.665034 0.000000 4.726551 5.300317 5.953058 3.453179 5.334566 6.318319 6.359291 7.240149 7.198597 6.343752 2.176081 6.992725 3.918174 6.856834 8.487347 7.625732 1.096094 8.175219 3.437222 8.460039 2.181175 4.733139 4.844967 6.648230 8.074557 5.844145 2.502159 7.052589 5.013758 6.367001 7.907386 6.992406 9.137501 9.153782 8.364929 8.121848 0.000000 4.767214 4.988953 3.449041 5.601000 5.336244 5.406356 6.032733 6.386603 6.084461 3.912253 6.999929 2.176636 5.340796 6.837350 7.476298 3.437341 7.972259 1.096162 6.561591 2.178675 7.787982 5.489867 5.439492 5.546417 6.682225 5.009735 7.459217 2.502777 4.387847 6.788933 6.747546 7.907170 7.293834 7.863179 8.381490 4.346533 9.023501 0.000000 4.767692 5.586205 4.993967 3.449218 5.312109 6.985822 6.513641 7.759745 7.936324 5.347680 3.912183 5.414516 2.176563 6.727085 9.077420 6.047022 3.437275 6.104891 1.096174 6.399619 2.178680 5.496405 4.346700 7.465386 8.992437 5.427471 5.009668 5.564556 2.500850 5.867699 7.393651 7.391931 9.262843 9.930875 9.269856 6.608840 4.346435 6.703042 0.000000 5.487211 6.277484 3.947652 6.217762 6.985585 6.677734 7.952729 8.272494 7.671546 3.443159 7.540526 3.447040 5.944979 8.925907 9.510559 2.183425 8.456763 2.182313 7.069769 1.095892 8.255464 5.884932 7.025496 6.458464 8.188466 4.348176 7.993807 4.349266 5.054788 8.803903 9.012922 9.953458 9.501250 9.800651 10.400808 2.516462 9.476701 2.514464 7.174415 0.000000 5.487127 6.212816 6.276613 3.947742 5.963717 7.514209 7.070995 8.250162 8.418318 6.610468 3.443217 7.049053 3.447041 7.262682 9.512337 7.618688 2.183529 8.002655 2.182180 8.265128 1.095896 5.885476 5.093769 7.966505 9.430740 6.325527 4.347951 7.136728 4.348354 6.457682 8.166718 7.599288 9.915828 10.341063 9.462273 8.096086 2.516490 8.730797 2.514398 9.153676 0.000000 C21H20 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.22469999999987 AuxInfo=1/0/N:15,14,20,21,16,18,17,19,10,12,11,13,9,6,5,8,7,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:41CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s5;s7;s6s8;s3;s4;s3;s4;s7;s8;s10;s11;s12;s13;s16s18;s17s19;s1;s5;s6;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3544016 0.2476706 0.1720844 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 12432 LenP2D= 39687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.01D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 242 243 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -810.793455062992 -810.923990863832 -0.130535800840 -811.114200128926 -0.190209265094 -811.107638395447 0.006561733479 -811.119565255908 -0.011926860461 -811.120192686726 -0.000627430818 -811.120217033365 -0.000024346639 -811.120221433630 -0.000004400265 -811.120384601637 -0.000163168007 -811.120385172036 -0.000000570400 -811.120385061334 0.000000110702 -811.120385291171 -0.000000229837 -811.120385301748 -0.000000010577 -811.120385302244 -0.000000000497 -811.120385302357 -0.000000000113 -811.120385302392 -0.000000000035 -811.120385302 16 8.066704532981e+02 -4.912326776486e+03 1.779232810718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129548. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 4.01D+02 8.85D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 8.42D+01 1.15D+00. 123 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 2.83D-01 4.81D-02. 123 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 5.94D-05 5.35D-04. 79 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.01D-08 1.40D-05. 7 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.08D-12 7.19D-08. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.45D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 581 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.699 0.910 227.229 0.142 0.186 182.205 415.029 0.071 398.465 2.488 -0.318 385.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4224.100S 2018-01-20T10:47:32.000+01:00 -9.91553 -9.91161 -9.91116 -9.90696 -9.90651 -9.90613 -9.90268 -9.90243 -9.90204 -9.90176 -9.90173 -9.90146 -9.89969 -9.89949 -9.89739 -9.89682 -9.89582 -9.89439 -9.89122 -9.88933 -9.88804 -0.78764 -0.77115 -0.76759 -0.72609 -0.69088 -0.68217 -0.67046 -0.66834 -0.66590 -0.63104 -0.61597 -0.58771 -0.54431 -0.54037 -0.53782 -0.52831 -0.51581 -0.49536 -0.46078 -0.45282 -0.43185 -0.42304 -0.41024 -0.40026 -0.39833 -0.39015 -0.38336 -0.38143 -0.36875 -0.36778 -0.36634 -0.35976 -0.35474 -0.34996 -0.34746 -0.33692 -0.33038 -0.31795 -0.31398 -0.30806 -0.30086 -0.29692 -0.29573 -0.28402 -0.28321 -0.28219 -0.22481 -0.22225 -0.22095 -0.21342 -0.21023 -0.19784 -0.04185 -0.03742 -0.03544 -0.02678 -0.02352 -0.02289 0.08556 0.08915 0.09500 0.09586 0.09686 0.10297 0.10379 0.11561 0.12668 0.13318 0.13485 0.13746 0.13980 0.14206 0.14458 0.14773 0.15208 0.15315 0.15486 0.16216 0.16412 0.17293 0.17971 0.19687 0.19817 0.20442 0.20838 0.21132 0.21492 0.22221 0.22874 0.23752 0.24146 0.24780 0.25155 0.26055 0.26309 0.27050 0.27722 0.28200 0.28684 0.28721 0.29690 0.30442 0.30811 0.31104 0.32015 0.32293 0.33513 0.34095 0.34532 0.35250 0.35691 0.36193 0.36574 0.36705 0.37181 0.37414 0.37699 0.38036 0.38772 0.38996 0.39388 0.39875 0.40324 0.40848 0.41212 0.42760 0.42824 0.43062 0.43481 0.43668 0.44026 0.45443 0.46104 0.46751 0.47178 0.47591 0.48049 0.49754 0.50205 0.50708 0.51952 0.54290 0.54714 0.55213 0.55678 0.57102 0.58117 0.58529 0.59831 0.61859 0.62713 0.63189 0.63721 0.64522 0.64716 0.65882 0.67432 0.68333 0.69457 0.70870 0.72873 0.74532 0.76285 0.77234 0.77940 0.78879 0.83044 0.86295 0.88542 0.89467 0.90777 0.92444 0.92638 0.94972 0.95140 0.97346 0.97879 0.97983 0.99560 1.00361 1.01225 1.03333 1.05472 1.06315 1.07642 1.08712 1.09690 1.10682 1.12761 1.13882 1.15255 1.15551 1.17010 1.19083 1.19945 1.21881 1.22548 1.23418 1.27939 1.30193 1.35940 1.37011 1.37521 1.39904 1.45163 1.48777 1.52076 1.52501 22.29001 22.38769 22.38985 22.55523 22.56102 22.56802 22.57323 22.57813 22.61885 22.63571 22.64944 22.66098 22.66723 22.68586 22.69640 22.70553 22.73675 22.75017 22.78651 22.78938 22.82198 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.498714 0.485091 0.428792 0.444833 -0.583027 -0.454801 0.328773 0.320856 -0.427547 -0.410605 -0.416651 -0.379226 -0.383828 -0.822523 -0.810593 -0.236348 -0.235953 -0.242768 -0.241850 -0.244928 -0.245928 0.216304 0.258851 0.235099 0.227303 0.235612 0.235872 0.256071 0.256122 0.234849 0.222369 0.224422 0.224024 0.228171 0.224931 0.223710 0.223450 0.223530 0.223878 0.226162 0.226217 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 C C C C C C C C C C C C C C C C C C C C C -0.282410 0.485091 0.428792 0.444833 -0.324176 -0.219702 0.328773 0.320856 -0.200244 -0.174993 -0.180779 -0.123155 -0.127706 -0.140884 -0.133467 -0.012637 -0.012502 -0.019239 -0.017972 -0.018767 -0.019711 0.00000 3.16335238e-01 5.79411308e-02 1.20928280e-01 2.47699028e+02 9.09850137e-01 2.27228628e+02 1.41526683e-01 1.85638397e-01 1.82204881e+02 -12.2084 -9.2352 -0.0006 -0.0004 0.0005 1.0872 18.9939 24.1834 37.3794 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5135 22.7588 37.3487 46.9416 59.3487 70.5333 107.4769 138.8306 157.9338 189.6013 213.4091 221.6419 247.7987 257.4794 286.6093 293.4108 333.8837 402.1444 404.0559 426.8563 445.8914 470.9595 484.0750 527.5282 545.4575 585.5192 612.4578 615.7622 621.5932 653.1276 703.7678 705.7245 716.4570 736.3203 745.1433 756.9376 793.3372 818.7670 839.1847 853.5423 856.8453 860.0693 916.8821 919.5118 931.4444 946.7086 954.3007 977.4954 979.5707 990.4473 990.9986 993.4404 994.2781 995.7411 1002.5741 1026.5178 1027.8310 1030.9140 1054.2389 1080.1323 1083.3530 1128.9121 1153.6944 1170.8899 1171.0237 1183.5844 1189.1445 1190.6208 1201.4424 1211.5872 1247.1418 1264.6691 1266.4042 1296.4796 1325.4135 1335.5336 1369.3594 1380.1394 1384.7543 1392.2378 1403.8788 1410.0204 1435.6961 1439.8611 1461.2847 1469.9353 1474.9726 1477.5394 1481.0098 1481.5957 1499.6936 1582.3095 1589.8306 1592.5952 1609.4011 1612.5370 1622.9586 2966.8726 2968.4395 2972.4321 3036.9468 3041.0887 3081.8081 3084.8183 3110.1777 3113.3820 3113.8696 3122.4298 3122.9224 3124.1020 3134.8443 3135.1099 3135.9817 3145.2125 3146.8120 3161.0736 3161.4567 3.5638 3.6988 3.6654 4.2941 4.7918 4.3878 1.0639 2.1636 1.2933 4.1736 3.0074 4.1927 5.1332 4.2031 4.2041 2.6948 3.8922 2.8139 2.8295 3.0279 2.8302 3.7899 3.5306 4.1084 4.1650 4.6899 5.4931 6.2634 4.8848 5.0698 1.9132 1.8709 2.6117 3.0582 2.7707 2.0473 2.3571 2.0776 2.5576 1.2531 1.2546 2.6371 1.4486 1.5706 1.5324 2.4582 1.3669 1.3944 1.4022 5.4746 5.9178 1.5772 1.3389 1.3290 1.5976 2.2872 2.1641 1.4533 1.6429 1.6170 1.6040 2.1691 1.8144 1.0564 1.0527 2.4346 1.1131 1.1185 2.3283 1.8394 1.9861 1.5771 1.9020 1.5207 1.3871 1.2769 5.7752 5.9738 6.8730 1.2384 1.3378 2.3026 2.1897 2.1587 1.0472 1.1972 1.0516 1.1487 2.2372 2.2346 2.4180 6.4681 6.0877 6.0273 5.9972 6.0374 6.2998 1.0374 1.0383 1.0823 1.0968 1.0967 1.0983 1.0977 1.0869 1.0867 1.0865 1.0863 1.0867 1.0906 1.0962 1.0921 1.0918 1.0956 1.0953 1.1014 1.1014 0.0007 0.0011 0.0030 0.0056 0.0099 0.0129 0.0072 0.0246 0.0190 0.0884 0.0807 0.1214 0.1857 0.1642 0.2035 0.1367 0.2556 0.2681 0.2722 0.3251 0.3315 0.4953 0.4874 0.6736 0.7301 0.9473 1.2140 1.3992 1.1120 1.2742 0.5583 0.5490 0.7899 0.9769 0.9064 0.6911 0.8741 0.8206 1.0612 0.5379 0.5427 1.1493 0.7175 0.7824 0.7833 1.2981 0.7334 0.7850 0.7928 3.1642 3.4242 0.9171 0.7799 0.7764 0.9462 1.4200 1.3470 0.9100 1.0758 1.1115 1.1091 1.6288 1.4228 0.8533 0.8505 2.0095 0.9274 0.9342 1.9801 1.5908 1.8200 1.4861 1.7972 1.5060 1.4357 1.3419 6.3805 6.7042 7.7650 1.4143 1.5535 2.6972 2.6593 2.6368 1.3175 1.5241 1.3480 1.4775 2.8912 2.8900 3.2041 9.5414 9.0657 9.0071 9.1522 9.2496 9.7767 5.3802 5.3903 5.6340 5.9602 5.9757 6.1459 6.1547 6.1945 6.2061 6.2071 6.2398 6.2443 6.2716 6.3472 6.3244 6.3263 6.3856 6.3902 6.4844 6.4856 0.0340 0.0302 0.0683 0.2968 0.1292 0.3618 0.0135 0.8540 0.6768 0.7022 2.2568 0.8420 0.2290 0.8353 0.6390 0.0368 1.5247 0.2388 0.1695 0.0721 5.0865 2.3171 5.8840 5.7778 0.8087 9.8282 5.3525 0.2586 11.7808 4.6111 39.2193 43.6659 33.3369 9.2681 20.1602 41.7103 9.9864 21.5554 5.6206 0.1204 0.1553 2.7265 4.1982 1.4006 2.0545 1.4173 0.6966 0.0288 0.0693 1.0329 1.1375 1.0133 0.1634 0.3740 12.6851 7.0913 13.9050 13.9971 0.0164 2.3691 14.1226 8.4360 5.3178 0.0676 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