Gaussian 09 GINC-KIMIK2029 CBGUSER 000275806 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.19079999999985 0 1 AuxInfo=1/0/N:21,19,20,18,17,15,16,14,13,8,10,11,7,6,5,9,12,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,20.1/rA:37OOO1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5s6;s4;s1s5;s8;s9s10;s2s3s4;s6;s7;s10;s11;s13;s14s17;s15;s16s19;s2;s5;s8;s8;s9;s13;s14;s15;s16;s1;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20525.inp" -scrdir="/scratch/" chk=000275806.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 000275806 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 9 30 12 21 12 5 6 8 12 7 9 22 7 13 14 10 23 24 11 25 11 15 16 17 26 18 27 19 28 20 29 18 31 32 20 33 34 35 36 37 1.432 0.9825 1.3759 1.4538 1.2073 1.5952 1.5221 1.5281 1.5193 1.5147 1.534 1.1108 1.4283 1.3684 1.3694 1.5032 1.1129 1.1138 1.5127 1.1198 1.4072 1.4014 1.3991 1.4204 1.0862 1.4205 1.0846 1.3977 1.0884 1.3973 1.092 1.391 1.0894 1.0898 1.3982 1.089 1.0882 1.095 1.0951 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 5 5 5 6 6 8 4 4 4 7 7 9 4 4 7 5 5 6 4 4 4 10 10 23 1 1 1 5 5 11 8 8 11 9 9 10 2 2 3 6 6 17 7 7 18 10 10 19 11 11 20 13 13 18 14 14 17 15 15 20 16 16 19 2 2 2 35 35 36 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 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 19 19 19 20 20 20 21 21 21 21 21 21 30 21 6 8 12 8 12 12 7 9 22 9 22 22 7 13 13 6 14 14 10 23 24 23 24 24 5 11 25 11 25 25 11 15 15 10 16 16 3 4 4 17 26 26 18 27 27 19 28 28 20 29 29 18 31 31 17 32 32 20 33 33 19 34 34 35 36 37 36 37 37 110.5569 116.8273 86.7063 115.8726 115.7185 116.2242 112.2009 108.8772 86.988 114.758 113.2686 117.1217 113.2215 109.945 93.0113 144.2931 122.6956 93.2843 144.6908 122.0156 112.8359 108.7774 110.0612 111.0519 108.346 105.5137 109.1456 111.631 101.9897 112.9166 110.5711 110.0555 120.0471 120.2843 119.6471 119.495 120.5582 119.9323 121.8597 110.0279 128.0994 115.6088 123.2006 121.1901 115.8183 123.4318 120.7468 120.092 120.1613 119.7466 120.1897 119.4411 120.3675 121.8393 118.4711 119.6895 122.0216 118.3981 119.5801 120.2108 119.8004 119.9888 119.9228 119.9597 120.1175 102.6425 110.2996 108.6927 112.0808 112.0203 110.7746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 30 30 30 21 21 12 12 12 6 6 6 8 8 8 12 12 12 5 5 8 8 12 12 5 5 5 6 6 6 12 12 12 5 5 6 6 8 8 4 4 9 9 22 22 4 4 4 7 7 7 22 22 22 4 4 13 13 4 4 7 7 5 5 6 6 4 4 23 23 24 24 1 1 5 5 25 25 8 8 15 15 8 8 11 11 9 9 10 10 6 6 26 26 7 7 27 27 10 10 28 28 11 11 29 29 13 13 31 31 15 15 33 33 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 9 9 9 12 12 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 13 13 13 13 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 5 11 25 3 4 35 36 37 7 9 22 7 9 22 7 9 22 7 13 7 13 7 13 10 23 24 10 23 24 10 23 24 2 3 2 3 2 3 6 14 6 14 6 14 1 11 25 1 11 25 1 11 25 5 14 5 14 17 26 17 26 18 27 18 27 11 15 11 15 11 15 10 16 10 16 10 16 9 16 9 16 19 28 19 28 20 29 20 29 18 31 18 31 17 32 17 32 20 33 20 33 19 34 19 34 14 32 14 32 16 34 16 34 -62.5959 62.9313 -179.5943 -2.0554 179.1601 167.564 47.9774 -73.6499 -0.7161 -119.3005 113.3107 116.9303 -1.6542 -129.0429 -113.8185 127.597 0.2083 0.7594 -179.3384 -116.5566 63.3456 117.2458 -62.852 -36.2144 -159.9142 84.9409 63.4406 -60.2592 -175.4041 -168.7103 67.5898 -47.5551 -16.5352 164.7767 -113.8716 67.4403 116.0419 -62.6462 0.7631 179.512 117.1369 -64.1142 -113.309 65.4399 163.0593 38.2799 -85.5228 63.2014 -61.578 174.6194 -67.8804 167.3402 43.5376 -0.7997 -179.947 179.2681 0.1209 -179.7653 0.4686 0.1186 -179.6475 -178.8029 0.5568 -0.276 179.0837 39.4142 -142.2784 161.8482 -19.8443 -82.7108 95.5967 -162.1679 19.2193 -38.7532 142.6341 85.3331 -93.2797 -1.1432 177.4784 -179.4614 -0.8398 -177.9211 2.179 0.3931 -179.5068 179.3291 -0.2022 0.7223 -178.8089 -0.1893 179.8867 179.5818 -0.3421 0.2042 -179.9129 -179.1741 0.7088 0.1742 -179.904 -179.9255 -0.0037 -0.1541 179.9296 179.3728 -0.5436 0.0294 -179.8521 179.9525 0.0709 -0.2959 179.6203 179.7824 -0.3013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11481 LenP2D= 37681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.93D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00192 0.00394 0.00678 0.01178 0.01261 0.01285 0.01340 0.01393 0.01598 0.01937 0.01992 0.02027 0.02034 0.02080 0.02097 0.02109 0.02116 0.02118 0.02120 0.02191 0.02256 0.02281 0.02689 0.03081 0.03374 0.04236 0.04545 0.04917 0.05631 0.05740 0.06489 0.07358 0.07889 0.08411 0.09069 0.09369 0.10197 0.10321 0.10539 0.14379 0.14644 0.15827 0.15982 0.15993 0.15999 0.16000 0.16000 0.16002 0.16005 0.16073 0.16211 0.16582 0.16751 0.18477 0.21808 0.22001 0.22008 0.22442 0.22474 0.22704 0.23719 0.24604 0.24656 0.25520 0.27008 0.27965 0.28269 0.28880 0.30017 0.30605 0.30856 0.31219 0.31744 0.32211 0.32281 0.32692 0.34238 0.34273 0.34438 0.34610 0.34833 0.34874 0.34936 0.35003 0.35021 0.35072 0.35304 0.35548 0.37974 0.39171 0.40055 0.40394 0.41722 0.42733 0.43889 0.45296 0.45579 0.45842 0.46975 0.49255 0.49785 0.49909 0.51438 0.92448 RFO step: Lambda=-6.34439465D-09. 1 2 0.00080061 0.00000062 0.00000042 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.78310 1.87683 2.63776 2.80766 2.36747 3.03698 2.92231 2.94457 2.87795 2.91109 2.92947 2.08071 2.67004 2.64571 2.65254 2.86945 2.08713 2.09928 2.88914 2.09144 2.68917 2.67195 2.67178 2.69061 2.06828 2.69067 2.07131 2.67015 2.07262 2.67038 2.06937 2.68335 2.07147 2.07171 2.67077 2.07052 2.07072 2.07629 2.08387 2.08365 1.87940 2.01468 1.50726 1.99600 2.05367 2.02805 1.97115 1.88980 1.50844 2.01163 1.98375 2.03024 2.00526 1.90216 1.63022 2.50382 2.14897 1.63727 2.51759 2.12816 1.96154 1.90239 1.88357 1.93975 1.90928 1.86393 1.91411 1.96335 1.80160 1.96436 1.89511 1.91740 2.08364 2.11592 2.08310 2.07819 2.11516 2.08972 2.14401 1.96802 2.17072 2.01514 2.14879 2.11919 2.02233 2.15521 2.10533 2.10821 2.08239 2.09259 2.10371 2.07609 2.10328 2.12502 2.08449 2.07364 2.12662 2.08306 2.07345 2.08961 2.09516 2.09841 2.09188 2.09407 2.09723 1.82803 1.92296 1.92014 1.94368 1.94227 1.90582 -1.14240 1.05795 3.12369 -0.01080 -3.12185 3.11797 1.02588 -1.07624 -0.00046 -2.05130 2.01826 2.04475 -0.00609 -2.21971 -1.99107 2.24127 0.02765 0.00050 -3.11891 -2.01408 1.14970 2.07000 -1.04940 -0.69000 -2.84836 1.41674 1.02644 -1.13192 3.13318 -3.01726 1.10756 -0.91052 -0.35682 2.81586 -2.07215 1.10053 1.93968 -1.17082 0.00050 3.12026 2.03370 -1.12972 -1.99748 1.12228 2.88248 0.68270 -1.44393 1.15449 -1.04529 3.11127 -1.14630 2.93711 0.81048 -0.00052 -3.12708 3.12530 -0.00127 3.12789 -0.00204 0.01274 -3.11718 -3.12692 -0.01202 -0.01100 3.10390 0.74620 -2.43037 2.88359 -0.29298 -1.34567 1.76095 -2.86642 0.29156 -0.69348 2.46450 1.42046 -1.70475 -0.03652 3.08893 3.13938 -0.01835 -3.09427 0.04815 0.01235 -3.12841 3.13688 0.01117 0.01178 -3.11393 -0.01199 3.13924 3.11815 -0.01381 0.01155 3.14138 -3.10417 0.02567 0.00043 -3.14133 3.14119 -0.00057 0.00106 -3.13917 3.12652 -0.01371 -0.00002 -3.12992 3.13200 0.00209 -0.00719 3.13303 3.13456 -0.00840 -0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 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 0.00001 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 -0.00001 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 0.00000 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 0.00000 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 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0.00004 0.00008 -0.00002 0.00002 -0.00016 -0.00006 -0.00006 0.00005 0.00010 0.00005 0.00003 -0.00002 0.00001 0.00006 -0.00002 0.00004 0.00002 0.00007 -0.00009 -0.00013 -0.00004 -0.00008 -0.00009 -0.00013 0.00001 0.00005 -0.00004 0.00000 -0.00005 -0.00004 0.00000 0.00001 0.00004 0.00002 0.00000 -0.00002 0.00005 0.00006 -0.00005 -0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00015 0.00000 0.00011 -0.00005 -0.00001 -0.00007 -0.00003 0.00008 -0.00002 0.00003 0.00005 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00003 -0.00004 0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00002 0.00004 -0.00009 -0.00003 0.00005 0.00011 -0.00004 -0.00001 -0.00004 0.00000 0.00013 -0.00001 -0.00006 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00007 0.00006 -0.00007 -0.00003 0.00004 0.00007 0.00010 0.00006 0.00010 -0.00012 -0.00012 -0.00001 -0.00007 0.00007 0.00000 -0.00008 0.00007 0.00001 0.00002 -0.00014 0.00012 0.00001 0.00004 -0.00005 0.00001 0.00005 -0.00006 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00005 0.00003 -0.00003 -0.00004 -0.00003 0.00048 0.00044 0.00052 0.00013 0.00033 -0.00035 -0.00035 -0.00037 -0.00003 -0.00016 -0.00004 0.00003 -0.00011 0.00001 -0.00016 -0.00030 -0.00017 0.00003 0.00016 0.00010 0.00024 0.00003 0.00016 -0.00024 -0.00020 -0.00028 -0.00023 -0.00018 -0.00026 -0.00008 -0.00004 -0.00012 -0.00163 -0.00143 -0.00172 -0.00152 -0.00183 -0.00163 0.00003 -0.00015 0.00001 -0.00017 0.00003 -0.00014 0.00046 0.00040 0.00057 0.00042 0.00036 0.00053 0.00037 0.00031 0.00048 -0.00003 0.00009 -0.00013 0.00000 -0.00020 -0.00009 -0.00004 0.00007 0.00025 0.00023 0.00004 0.00002 0.00032 0.00045 0.00032 0.00045 0.00042 0.00055 -0.00043 -0.00058 -0.00035 -0.00049 -0.00058 -0.00072 0.00000 0.00015 -0.00013 0.00002 -0.00014 -0.00012 -0.00001 0.00001 0.00013 0.00015 -0.00002 0.00001 0.00004 0.00006 -0.00006 -0.00004 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00002 2.78295 1.87683 2.63787 2.80761 2.36745 3.03691 2.92229 2.94465 2.87792 2.91112 2.92952 2.08072 2.67006 2.64570 2.65252 2.86946 2.08712 2.09927 2.88916 2.09143 2.68920 2.67192 2.67174 2.69063 2.06828 2.69069 2.07132 2.67018 2.07263 2.67041 2.06937 2.68332 2.07148 2.07171 2.67075 2.07053 2.07073 2.07630 2.08389 2.08366 1.87945 2.01466 1.50730 1.99591 2.05364 2.02810 1.97126 1.88976 1.50843 2.01160 1.98376 2.03037 2.00526 1.90209 1.63020 2.50386 2.14895 1.63726 2.51759 2.12816 1.96147 1.90244 1.88350 1.93972 1.90932 1.86400 1.91421 1.96341 1.80170 1.96424 1.89500 1.91739 2.08356 2.11600 2.08311 2.07811 2.11523 2.08973 2.14403 1.96788 2.17083 2.01516 2.14882 2.11915 2.02234 2.15526 2.10527 2.10820 2.08241 2.09257 2.10370 2.07612 2.10325 2.12502 2.08445 2.07368 2.12661 2.08302 2.07349 2.08961 2.09514 2.09843 2.09189 2.09405 2.09725 1.82805 1.92301 1.92017 1.94365 1.94223 1.90580 -1.14192 1.05840 3.12421 -0.01067 -3.12152 3.11762 1.02553 -1.07662 -0.00048 -2.05146 2.01822 2.04478 -0.00620 -2.21970 -1.99123 2.24097 0.02747 0.00053 -3.11874 -2.01398 1.14994 2.07003 -1.04924 -0.69024 -2.84856 1.41646 1.02622 -1.13210 3.13292 -3.01734 1.10753 -0.91064 -0.35845 2.81444 -2.07387 1.09902 1.93785 -1.17245 0.00053 3.12011 2.03371 -1.12989 -1.99745 1.12214 2.88294 0.68310 -1.44336 1.15491 -1.04493 3.11180 -1.14593 2.93742 0.81096 -0.00055 -3.12699 3.12517 -0.00127 3.12769 -0.00213 0.01271 -3.11711 -3.12667 -0.01180 -0.01096 3.10392 0.74652 -2.42992 2.88391 -0.29253 -1.34525 1.76149 -2.86685 0.29099 -0.69383 2.46400 1.41988 -1.70547 -0.03652 3.08907 3.13925 -0.01834 -3.09441 0.04802 0.01234 -3.12841 3.13701 0.01132 0.01177 -3.11392 -0.01195 3.13930 3.11809 -0.01385 0.01151 3.14135 -3.10419 0.02565 0.00043 -3.14132 3.14118 -0.00057 0.00107 -3.13918 3.12651 -0.01374 -0.00003 -3.12993 3.13197 0.00207 -0.00720 3.13305 3.13455 -0.00838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.005439 0.000801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.027920e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 9 30 12 21 12 5 6 8 12 7 9 22 7 13 14 10 23 24 11 25 11 15 16 17 26 18 27 19 28 20 29 18 31 32 20 33 34 35 36 37 1.4728 0.9932 1.3958 1.4858 1.2528 1.6071 1.5464 1.5582 1.5229 1.5405 1.5502 1.1011 1.4129 1.4001 1.4037 1.5184 1.1045 1.1109 1.5289 1.1067 1.423 1.4139 1.4138 1.4238 1.0945 1.4238 1.0961 1.413 1.0968 1.4131 1.0951 1.42 1.0962 1.0963 1.4133 1.0957 1.0958 1.0987 1.1027 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 5 5 5 6 6 8 4 4 4 7 7 9 4 4 7 5 5 6 4 4 4 10 10 23 1 1 1 5 5 11 8 8 11 9 9 10 2 2 3 6 6 17 7 7 18 10 10 19 11 11 20 13 13 18 14 14 17 15 15 20 16 16 19 2 2 2 35 35 36 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 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 19 19 19 20 20 20 21 21 21 21 21 21 30 21 6 8 12 8 12 12 7 9 22 9 22 22 7 13 13 6 14 14 10 23 24 23 24 24 5 11 25 11 25 25 11 15 15 10 16 16 3 4 4 17 26 26 18 27 27 19 28 28 20 29 29 18 31 31 17 32 32 20 33 33 19 34 34 35 36 37 36 37 37 107.6815 115.4326 86.3597 114.3622 117.6667 116.1989 112.9386 108.2773 86.427 115.2582 113.6608 116.3241 114.8931 108.9856 93.4046 143.4586 123.1268 93.8087 144.2474 121.9346 112.3882 108.9986 107.9204 111.1394 109.3938 106.7951 109.6705 112.4917 103.224 112.5496 108.582 109.8588 119.3835 121.2334 119.3531 119.0718 121.1895 119.7321 122.8428 112.7593 124.3728 115.4593 123.1164 121.4209 115.871 123.4845 120.6267 120.7915 119.3122 119.8963 120.5337 118.9511 120.5088 121.7545 119.4326 118.8106 121.8465 119.3504 118.7997 119.7258 120.044 120.2302 119.8561 119.9813 120.1625 104.7386 110.1775 110.0158 111.3649 111.2839 109.1955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 30 30 30 21 21 12 12 12 6 6 6 8 8 8 12 12 12 5 5 8 8 12 12 5 5 5 6 6 6 12 12 12 5 5 6 6 8 8 4 4 9 9 22 22 4 4 4 7 7 7 22 22 22 4 4 13 13 4 4 7 7 5 5 6 6 4 4 23 23 24 24 1 1 5 5 25 25 8 8 15 15 8 8 11 11 9 9 10 10 6 6 26 26 7 7 27 27 10 10 28 28 11 11 29 29 13 13 31 31 15 15 33 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 9 9 9 12 12 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 13 13 13 13 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 5 11 25 3 4 35 36 37 7 9 22 7 9 22 7 9 22 7 13 7 13 7 13 10 23 24 10 23 24 10 23 24 2 3 2 3 2 3 6 14 6 14 6 14 1 11 25 1 11 25 1 11 25 5 14 5 14 17 26 17 26 18 27 18 27 11 15 11 15 11 15 10 16 10 16 10 16 9 16 9 16 19 28 19 28 20 29 20 29 18 31 18 31 17 32 17 32 20 33 20 33 19 34 19 34 14 32 14 32 16 34 16 -65.4546 60.6163 178.9744 -0.6187 -178.8688 178.6464 58.7784 -61.6642 -0.0262 -117.5309 115.6379 117.1556 -0.3491 -127.1803 -114.08 128.4153 1.5841 0.0285 -178.7001 -115.3985 65.8729 118.6024 -60.1262 -39.5339 -163.199 81.1734 58.8108 -64.8542 179.5181 -172.8762 63.4587 -52.1689 -20.4441 161.3372 -118.7254 63.0559 111.1354 -67.0833 0.0286 178.7778 116.5224 -64.7284 -114.4473 64.3019 165.1538 39.1159 -82.7308 66.1472 -59.8906 178.2626 -65.6782 168.2839 46.4372 -0.0298 -179.1686 179.0664 -0.0725 179.2146 -0.1167 0.7301 -178.6012 -179.1593 -0.6889 -0.63 177.8404 42.7541 -139.2499 165.2177 -16.7863 -77.1012 100.8948 -164.2335 16.7054 -39.7337 141.2052 81.3862 -97.6749 -2.0926 176.9824 179.8733 -1.0517 -177.2888 2.7586 0.7078 -179.2448 179.73 0.64 0.675 -178.415 -0.6869 179.8651 178.6568 -0.7911 0.6615 179.9881 -177.8559 1.4706 0.0244 -179.9848 179.9768 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 264.19079999999985 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2.457889 2.834994 6.268215 5.570575 5.916423 1.412984 2.445972 6.151037 6.305638 0.000000 4.257423 7.254862 7.331769 5.168078 4.936355 5.297100 5.097236 4.355171 3.862995 2.837618 2.454767 6.603269 5.954029 5.583118 2.444256 1.413104 6.342975 6.176328 1.413313 0.000000 6.398626 1.485751 2.728740 3.797497 4.324934 4.796977 5.171472 4.657233 5.415983 6.010729 6.318240 2.436613 5.671533 6.324602 7.210413 7.709544 6.734767 7.011277 8.457887 8.674893 0.000000 2.756426 2.416166 4.001380 2.283724 1.101062 2.924266 2.239051 3.465200 2.173955 3.959027 3.490023 2.777242 4.254117 3.292231 5.355440 4.666347 4.870177 4.492560 6.187839 5.900880 3.776599 0.000000 5.394702 3.924735 2.855519 2.183649 3.580636 2.923509 3.950428 1.104460 3.983036 2.176040 3.450654 2.751360 3.500068 5.185291 2.675860 4.622620 4.822398 5.510491 4.082719 4.877495 4.951969 4.366854 0.000000 4.576127 3.227587 3.264397 2.174237 3.058489 3.556161 4.083809 1.110893 3.109086 2.158710 2.956444 2.643223 4.612564 5.450442 3.147313 4.234362 5.839839 6.180224 4.376572 4.812621 4.329497 3.614121 1.778471 0.000000 2.034603 3.805292 5.152810 3.086774 2.172892 4.105178 3.548230 3.143768 1.106740 2.997234 2.170692 3.984856 5.470821 4.606261 4.283134 3.136325 6.193407 5.840764 4.849327 4.385222 5.148266 2.406583 4.245978 2.935155 0.000000 6.362079 4.916077 3.385287 3.240453 4.327645 2.198271 3.476070 3.782526 5.405032 4.386518 5.167750 3.636867 1.094485 4.014884 4.794083 6.157367 2.202252 3.478769 5.846855 6.457341 5.792014 5.021312 3.355552 4.756011 6.139685 0.000000 3.330381 5.603280 6.262356 4.337669 3.258613 3.472536 2.206661 5.408273 3.794954 5.152031 4.412097 5.364471 4.016083 1.096090 6.111532 4.847433 3.475528 2.195193 6.430664 5.867522 6.879309 3.549048 6.083507 6.127887 4.757091 5.110152 0.000000 5.906079 6.162628 5.265879 4.088452 4.970454 4.396084 5.131321 2.760040 4.716159 2.172689 3.440875 5.086669 4.718318 6.063625 1.096783 3.914207 5.686434 6.275495 2.178150 3.438369 7.303965 5.969257 2.430578 3.326792 5.093377 4.628325 6.855122 0.000000 2.467630 6.692428 7.415822 4.999156 4.109433 5.200585 4.460936 4.704985 2.757965 3.439943 2.167262 6.410420 6.158144 4.814768 3.912335 1.095062 6.391458 5.803253 3.442091 2.183392 8.149458 4.824755 5.578225 5.021480 3.271042 6.931169 4.737725 5.009103 0.000000 0.993176 5.423484 6.460871 4.073971 2.674187 4.009787 2.786599 4.592899 2.010951 3.927181 2.673063 5.343220 5.060220 2.903076 4.943542 2.848216 5.093345 4.193471 5.041309 4.150844 6.857691 3.118293 5.545063 5.030296 2.864599 6.043716 2.565191 5.921673 2.458418 0.000000 6.751362 6.597172 5.609501 4.910628 5.303572 3.390976 3.881935 5.691809 6.298228 5.816368 6.136321 5.576601 2.182369 3.463545 6.167460 6.772168 1.096177 2.172129 6.797435 7.083229 7.560525 5.946494 5.549143 6.743156 7.268033 2.533166 4.360116 6.263238 7.301903 6.103062 0.000000 5.592019 6.853211 6.698667 5.299982 4.913641 3.869478 3.397917 6.289782 5.693266 6.106296 5.836450 6.211470 3.462781 2.181605 6.701700 6.227988 2.172110 1.096299 7.041664 6.823127 7.986215 5.403058 6.572644 7.253431 6.740175 4.366290 2.519735 7.178668 6.389445 4.762379 2.476373 0.000000 6.187737 8.086213 7.560685 5.883737 6.211193 5.959102 6.243062 4.732649 5.459386 3.448205 3.930651 7.162084 6.270050 6.817494 2.178820 3.440793 6.809430 7.060192 1.095674 2.181112 9.382255 7.257261 4.773423 5.241897 5.924637 6.427222 7.353842 2.508223 4.351570 6.064503 7.329865 7.734168 0.000000 4.883971 8.298183 8.420889 6.230186 5.890142 6.280182 5.983253 5.450725 4.740975 3.933373 3.445658 7.680414 6.873115 6.302226 3.439166 2.178341 7.121511 6.859546 2.180473 1.095779 9.728825 6.819968 5.955484 5.881881 5.240387 7.398594 6.466456 4.346237 2.516655 4.715267 7.802653 7.383702 2.515550 0.000000 6.461901 2.060406 3.793706 4.491143 4.685282 5.528113 5.664473 5.362035 5.643048 6.603873 6.720303 3.314843 6.509185 6.757721 7.874420 8.061687 7.478526 7.584372 9.047947 9.129042 1.098727 3.931216 5.803223 4.927013 5.239146 6.740862 7.161451 8.068596 8.378578 7.009896 8.352314 8.516425 10.016567 10.146633 0.000000 7.000565 2.133952 2.689055 4.129741 4.916743 5.258524 5.819863 4.656606 5.871583 6.092378 6.587274 2.717856 6.072391 7.061704 7.171277 7.985190 7.268057 7.689822 8.475933 8.832110 1.102738 4.530151 4.793381 4.186037 5.521242 6.028485 7.692470 7.133562 8.521741 7.500647 8.052397 8.708278 9.333341 9.903473 1.818248 0.000000 6.950692 2.131826 2.733410 4.152028 4.746676 4.839787 5.296482 5.185441 6.027396 6.557406 6.908003 2.736246 5.495155 6.313074 7.719569 8.301612 6.474148 6.826654 8.989001 9.244978 1.102619 4.219640 5.352769 5.051230 5.921870 5.554603 6.912192 7.759434 8.754599 7.284794 7.199723 7.745911 9.891598 10.304012 1.817272 1.797597 0.000000 0.4163250 0.2649199 0.2311696 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= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11439 LenP2D= 37438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.20D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -919.616072258886 -919.636977309261 -0.020905050374 -919.835913375979 -0.198936066718 -919.845917925346 -0.010004549367 -919.941127502434 -0.095209577087 -919.951261887783 -0.010134385349 -919.951733720522 -0.000471832739 -919.951854446812 -0.000120726289 -919.951863770040 -0.000009323228 -919.951808554927 0.000055215113 -919.951808928189 -0.000000373262 -919.951808996873 -0.000000068684 -919.951809167661 -0.000000170788 -919.951809181523 -0.000000013863 -919.951809181950 -0.000000000427 -919.951809182072 -0.000000000123 -919.951809182098 -0.000000000025 -919.951809182083 0.000000000015 -919.951809182 18 9.165068424200e+02 -5.475017464910e+03 1.973679861973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70985036e-01 1.75461896e-01 3.12291228e-02 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 8 8 8 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 -0.006321520 0.002564389 -0.027089563 -0.007371281 -0.001319067 -0.016403037 0.029679626 -0.000398001 0.062550214 0.010338051 -0.004907845 -0.000709915 0.008304571 -0.013226940 -0.006311255 -0.008073219 -0.003342118 -0.022404457 0.003587213 -0.014332365 0.019699516 -0.000118068 -0.010143449 0.012335880 0.003562574 -0.012405717 0.000447858 0.003522687 0.000413943 0.006019831 0.004808857 -0.002277154 -0.001216682 -0.031605855 0.004764650 -0.046967022 0.003620012 0.010151630 0.014199889 -0.002682356 0.015911719 -0.006778107 0.000215998 -0.000242648 0.003263074 -0.003979871 0.002001211 -0.008996062 0.004272819 0.000843671 0.015661334 -0.004611030 0.007671021 -0.014583917 -0.007958034 0.000041270 0.008984310 -0.009007728 0.001950549 -0.002420337 0.001863689 -0.004304883 -0.005139776 -0.006158303 -0.000254634 0.003935044 -0.001364207 -0.000757651 -0.004303160 0.002217038 0.001727616 -0.001442657 0.002470483 0.005837488 0.006390051 0.001860873 -0.000331006 0.005780856 -0.001281437 0.002765205 -0.007544711 0.002380586 -0.000744844 0.004888009 0.000261826 -0.000040797 -0.001915104 -0.000986216 0.007188047 0.003454627 0.000518482 0.004360148 0.001918145 -0.000132328 0.004626426 -0.000234557 -0.003448038 0.000328549 0.003353112 -0.004975409 0.001037327 -0.001027525 0.006238205 -0.002953526 -0.001477707 0.003276261 -0.003266921 0.003352973 0.007075048 0.001064706 0.000730827 0.062550214 0.010986784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.964902943156 -919.964970951185 -0.000068008029 -919.964971012708 -0.000000061523 -919.965006420375 -0.000035407667 -919.965005776132 0.000000644243 -919.965006914846 -0.000001138715 -919.965006946926 -0.000000032080 -919.965007047498 -0.000000100572 -919.965007048549 -0.000000001051 -919.965007048809 -0.000000000260 -919.965007048846 -0.000000000037 -919.965007048829 0.000000000017 -919.965007049 12 9.154383945460e+02 -5.433836225991e+03 1.953762432598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815684 -18.765467 -18.763750 -10.032417 -9.960186 -9.955518 -9.945000 -9.919644 -9.916352 -9.914876 -9.914698 -9.913674 -9.912877 -9.912845 -9.912453 -9.911944 -9.911855 -9.905543 -9.904854 -9.904540 -9.902340 -1.014394 -0.935719 -0.933341 -0.821605 -0.782067 -0.752326 -0.705518 -0.698195 -0.682039 -0.675935 -0.651932 -0.640388 -0.596732 -0.581532 -0.551082 -0.538260 -0.527734 -0.514530 -0.491324 -0.474883 -0.461424 -0.446697 -0.438018 -0.427224 -0.416291 -0.415961 -0.409145 -0.408068 -0.397689 -0.392366 -0.382593 -0.376630 -0.371093 -0.362708 -0.355966 -0.351725 -0.343222 -0.325450 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13237 0.85941 0.94772 0.91498 1.31396 1.02313 1.09467 0.51897 0.24263 0.39368 1.13243 0.85926 0.95442 0.88760 1.06856 1.17859 1.16286 0.27545 0.39036 0.35456 1.13253 0.85914 0.97536 0.86282 1.19348 1.09314 1.08898 0.36503 0.39468 0.27385 1.17436 0.81371 0.72026 0.62998 0.85355 0.86482 0.86444 0.01086 -0.04688 0.01309 1.17436 0.81389 0.72380 0.65203 0.89600 0.84145 0.87284 0.14421 0.05068 0.16802 1.17441 0.81374 0.75407 0.43856 0.78909 0.87739 0.91461 0.19793 -0.07194 -0.07455 1.17440 0.81381 0.75453 0.40430 0.77726 0.90616 0.89982 0.18909 -0.07831 -0.06678 1.17425 0.81407 0.71906 0.72639 0.85923 0.89979 0.92219 0.11767 0.20277 0.24866 1.17442 0.81396 0.73789 0.60551 0.87383 0.90621 0.77399 0.04486 0.21262 0.06598 1.17437 0.81382 0.75213 0.43108 0.89365 0.78030 0.91692 -0.08923 0.17344 -0.22884 1.17436 0.81378 0.75094 0.44698 0.91119 0.78317 0.90129 -0.09809 0.19880 -0.09005 1.17465 0.81371 0.80321 0.28556 0.88308 0.74712 0.80242 0.08492 0.15350 0.07597 1.17439 0.81401 0.75175 0.56879 0.77074 0.90770 0.93371 0.23104 0.05087 0.20729 1.17438 0.81404 0.74948 0.56519 0.77653 0.91211 0.92622 0.25949 0.05872 0.19370 1.17438 0.81401 0.75170 0.56064 0.91286 0.77225 0.93154 0.08426 0.25019 0.19962 1.17437 0.81402 0.75017 0.55970 0.90687 0.76468 0.94625 0.03771 0.25339 0.19633 1.17443 0.81416 0.75595 0.52898 0.76836 0.92099 0.90653 0.22914 0.06941 0.04808 1.17443 0.81415 0.75589 0.52980 0.76548 0.93206 0.89716 0.22588 0.13700 -0.00793 1.17441 0.81415 0.75501 0.52803 0.91666 0.76301 0.92516 0.07164 0.23073 0.05975 1.17441 0.81415 0.75414 0.53348 0.92939 0.76518 0.91036 0.14874 0.23977 -0.02938 1.17437 0.81432 0.75222 0.67144 0.72553 0.92038 0.98252 0.08266 0.17634 0.19797 0.51127 0.19547 0.51072 0.23868 0.50939 0.25834 0.51488 0.23819 0.51347 0.22604 0.51556 0.24116 0.51650 0.24366 0.51334 0.21905 0.48714 0.16926 0.51554 0.25880 0.51578 0.25934 0.51609 0.25649 0.51604 0.25634 0.51287 0.25210 0.50958 0.24760 0.50972 0.24484 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 O O O 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 -0.441519 -0.264087 -0.239011 0.101811 -0.337278 0.186693 0.225713 -0.684068 -0.209290 0.382370 0.207623 0.175859 -0.410278 -0.429869 -0.451441 -0.403500 -0.216028 -0.223909 -0.238553 -0.240228 -0.497753 0.293258 0.250600 0.232264 0.246927 0.260491 0.243288 0.239835 0.267603 0.343604 0.225655 0.224883 0.227422 0.227622 0.235030 0.242816 0.245443 0.00000 1.87963433e-01 1.06872588e-01 9.01717472e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4778 0.2716 0.2292 0.5955 -113.5225 -110.8297 -124.8490 -7.9159 -8.1024 -1.6108 2.8779 5.5707 -8.4486 -7.9159 -8.1024 -1.6108 1.8840 44.3578 40.7769 33.6892 -19.2311 -19.9188 -13.4546 29.7751 -5.8350 25.4413 -3374.9944 -1926.1915 -1384.8452 -154.7324 -126.1964 -17.8176 39.0402 -63.9958 -16.2654 -969.9034 -867.1460 -537.8897 48.6423 16.2442 25.4513 0 -919.965007 2.974E-9 9.45E-6 2.1396538,4.1416938,-6.2813476,-5.8852584,-6.023902,-1.1975649 C01 [X(C18H16O3)] 0.1879634 0.1068726 0.0901717 @ 0.000001420 -0.000011570 0.000029623 0.000016768 -0.000016967 -0.000027655 0.000002363 -0.000006540 0.000003444 0.000007416 -0.000009047 -0.000020410 0.000005008 -0.000001491 0.000017463 -0.000004473 0.000007521 0.000008078 -0.000000443 0.000007206 0.000004204 -0.000004873 -0.000008867 0.000004682 -0.000011928 0.000014040 -0.000049366 -0.000003716 -0.000001764 0.000007609 -0.000013618 0.000000966 -0.000004172 -0.000017243 0.000014538 0.000024292 -0.000000162 -0.000009459 0.000003062 0.000006687 -0.000006953 0.000004810 0.000006092 -0.000000312 -0.000008057 0.000011734 0.000006097 -0.000005004 0.000002458 0.000000730 0.000000606 0.000007050 0.000002804 0.000009265 -0.000008378 0.000004363 -0.000008318 -0.000002675 0.000001683 0.000004789 -0.000021263 0.000005335 0.000000460 0.000001124 0.000003007 -0.000001149 -0.000003857 -0.000003399 -0.000003275 -0.000000916 0.000001570 -0.000006944 0.000006659 0.000003946 0.000003855 0.000000286 -0.000002349 0.000004935 0.000002548 0.000007813 0.000003916 -0.000003462 -0.000002906 -0.000001659 0.000000731 0.000005789 -0.000003324 0.000008479 0.000006650 -0.000002896 0.000003607 -0.000004487 0.000008743 0.000004259 0.000000325 0.000005455 -0.000001401 0.000000182 -0.000002678 -0.000000430 0.000005534 -0.000005193 0.000000085 -0.000002650 -0.000000210 0.000000595 -0.000006234 0.000000040 0.000003468 -0.000005101 0.000000980 264.19079999999985 AuxInfo=1/0/N:21,19,20,18,17,15,16,14,13,8,10,11,7,6,5,9,12,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,20.1/rA:37OOO1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5s6;s4;s1s5;s8;s9s10;s2s3s4;s6;s7;s10;s11;s13;s14s17;s15;s16s19;s2;s5;s8;s8;s9;s13;s14;s15;s16;s1;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000275806 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:21,19,20,18,17,15,16,14,13,8,10,11,7,6,5,9,12,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,20.1/rA:37OOO1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5s6;s4;s1s5;s8;s9s10;s2s3s4;s6;s7;s10;s11;s13;s14s17;s15;s16s19;s2;s5;s8;s8;s9;s13;s14;s15;s16;s1;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21391.inp" -scrdir="/scratch/" chk=000275806-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 000275806 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000186 0.000051 0.124150 0.028311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.485301e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1644.6703770923 242 568 242 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 264.19079999999985 AuxInfo=1/0/N:21,19,20,18,17,15,16,14,13,8,10,11,7,6,5,9,12,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,20.1/rA:37OOO1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5s6;s4;s1s5;s8;s9s10;s2s3s4;s6;s7;s10;s11;s13;s14s17;s15;s16s19;s2;s5;s8;s8;s9;s13;s14;s15;s16;s1;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.991179 0.000000 6.266717 2.326952 0.000000 3.923607 2.431565 2.458305 0.000000 2.471672 2.853196 3.839712 1.607100 0.000000 4.232288 3.542970 3.128660 1.546421 2.158379 0.000000 3.119115 3.805722 4.173849 2.155757 1.540483 1.412924 0.000000 4.351348 3.424926 3.075628 1.558198 2.660211 2.635726 3.318125 0.000000 1.472754 3.961726 5.016610 2.666836 1.550208 3.325386 2.625682 2.911399 0.000000 3.795419 4.661616 4.529737 2.556567 2.963288 3.134818 3.432056 1.518450 2.544961 0.000000 2.495831 4.870324 5.317932 2.981064 2.560925 3.458840 3.145538 2.539919 1.528866 1.423050 0.000000 5.082330 1.395844 1.252809 1.522944 2.678625 2.558624 3.285732 2.497158 3.871668 3.863371 4.390024 0.000000 5.446415 4.619151 3.608674 2.798305 3.541382 1.400052 2.473583 3.602911 4.638678 4.027758 4.535711 3.486588 0.000000 3.576455 5.041866 5.371295 3.539692 2.802324 2.462668 1.403665 4.629941 3.601020 4.505387 4.041947 4.582542 2.920574 0.000000 4.930498 5.936069 5.427573 3.777722 4.328638 4.093100 4.545304 2.555670 3.843442 1.413936 2.448859 4.996389 4.628651 5.433744 0.000000 2.852956 6.256411 6.696248 4.353544 3.790237 4.591591 4.126601 3.838610 2.564221 2.453504 1.413846 5.794259 5.494480 4.673193 2.817431 0.000000 5.696553 5.669646 4.925170 3.931859 4.215368 2.387716 2.786180 4.811278 5.228202 4.942681 5.167716 4.708344 1.423809 2.485402 5.470656 5.885747 0.000000 4.923535 5.841490 5.652142 4.211674 3.934967 2.773568 2.396197 5.220411 4.813571 5.138614 4.963845 5.144085 2.484262 1.423842 5.819005 5.529552 1.419965 0.000000 5.122644 7.119466 6.785524 4.935799 5.153813 5.086802 5.271710 3.854982 4.363753 2.457889 2.834994 6.268215 5.570575 5.916424 1.412985 2.445972 6.151037 6.305638 0.000000 4.257423 7.254862 7.331769 5.168077 4.936355 5.297100 5.097236 4.355171 3.862994 2.837617 2.454767 6.603268 5.954028 5.583118 2.444256 1.413103 6.342975 6.176328 1.413312 0.000000 6.398626 1.485751 2.728740 3.797497 4.324934 4.796977 5.171473 4.657233 5.415983 6.010729 6.318240 2.436613 5.671533 6.324602 7.210412 7.709544 6.734767 7.011277 8.457887 8.674892 0.000000 2.756426 2.416166 4.001381 2.283725 1.101063 2.924266 2.239051 3.465200 2.173956 3.959028 3.490023 2.777242 4.254117 3.292231 5.355440 4.666348 4.870177 4.492561 6.187839 5.900880 3.776599 0.000000 5.394703 3.924736 2.855519 2.183649 3.580636 2.923509 3.950429 1.104460 3.983036 2.176040 3.450655 2.751360 3.500068 5.185292 2.675860 4.622621 4.822398 5.510491 4.082719 4.877495 4.951969 4.366854 0.000000 4.576127 3.227588 3.264397 2.174236 3.058489 3.556161 4.083810 1.110892 3.109086 2.158710 2.956444 2.643223 4.612564 5.450443 3.147313 4.234363 5.839839 6.180224 4.376572 4.812620 4.329497 3.614122 1.778471 0.000000 2.034603 3.805292 5.152810 3.086774 2.172893 4.105178 3.548231 3.143768 1.106741 2.997235 2.170692 3.984857 5.470821 4.606262 4.283135 3.136326 6.193408 5.840765 4.849327 4.385222 5.148266 2.406584 4.245979 2.935155 0.000000 6.362079 4.916077 3.385287 3.240452 4.327645 2.198272 3.476070 3.782526 5.405031 4.386517 5.167749 3.636867 1.094485 4.014885 4.794083 6.157367 2.202252 3.478769 5.846855 6.457340 5.792014 5.021312 3.355552 4.756010 6.139685 0.000000 3.330380 5.603280 6.262357 4.337669 3.258614 3.472536 2.206660 5.408273 3.794953 5.152031 4.412097 5.364471 4.016083 1.096090 6.111532 4.847434 3.475528 2.195194 6.430664 5.867522 6.879309 3.549047 6.083507 6.127887 4.757091 5.110152 0.000000 5.906078 6.162628 5.265879 4.088451 4.970453 4.396084 5.131321 2.760040 4.716158 2.172688 3.440875 5.086669 4.718317 6.063625 1.096783 3.914207 5.686433 6.275494 2.178150 3.438368 7.303965 5.969257 2.430578 3.326792 5.093377 4.628324 6.855121 0.000000 2.467631 6.692428 7.415823 4.999156 4.109434 5.200585 4.460936 4.704985 2.757965 3.439943 2.167262 6.410420 6.158144 4.814769 3.912335 1.095063 6.391458 5.803254 3.442091 2.183392 8.149458 4.824756 5.578226 5.021480 3.271042 6.931168 4.737725 5.009103 0.000000 0.993176 5.423484 6.460871 4.073970 2.674187 4.009786 2.786599 4.592898 2.010950 3.927181 2.673062 5.343219 5.060220 2.903077 4.943541 2.848216 5.093345 4.193471 5.041308 4.150843 6.857691 3.118294 5.545063 5.030296 2.864599 6.043716 2.565191 5.921672 2.458418 0.000000 6.751362 6.597172 5.609501 4.910628 5.303572 3.390976 3.881935 5.691809 6.298228 5.816368 6.136320 5.576600 2.182369 3.463545 6.167460 6.772168 1.096177 2.172129 6.797435 7.083229 7.560525 5.946494 5.549143 6.743156 7.268034 2.533166 4.360116 6.263237 7.301904 6.103062 0.000000 5.592018 6.853211 6.698667 5.299982 4.913641 3.869477 3.397916 6.289781 5.693265 6.106296 5.836450 6.211469 3.462780 2.181605 6.701699 6.227988 2.172109 1.096299 7.041664 6.823127 7.986215 5.403058 6.572643 7.253431 6.740175 4.366289 2.519735 7.178667 6.389445 4.762379 2.476374 0.000000 6.187737 8.086213 7.560685 5.883736 6.211192 5.959102 6.243062 4.732649 5.459386 3.448204 3.930651 7.162084 6.270050 6.817495 2.178820 3.440793 6.809430 7.060192 1.095674 2.181112 9.382255 7.257262 4.773423 5.241897 5.924637 6.427221 7.353842 2.508223 4.351570 6.064502 7.329865 7.734168 0.000000 4.883971 8.298183 8.420890 6.230185 5.890142 6.280182 5.983253 5.450725 4.740975 3.933373 3.445659 7.680414 6.873115 6.302226 3.439166 2.178340 7.121511 6.859546 2.180474 1.095780 9.728825 6.819968 5.955485 5.881881 5.240387 7.398594 6.466456 4.346237 2.516655 4.715266 7.802653 7.383702 2.515550 0.000000 6.461901 2.060405 3.793706 4.491144 4.685281 5.528112 5.664473 5.362035 5.643048 6.603873 6.720303 3.314842 6.509185 6.757721 7.874419 8.061687 7.478526 7.584372 9.047947 9.129041 1.098727 3.931216 5.803222 4.927013 5.239146 6.740862 7.161450 8.068596 8.378578 7.009896 8.352314 8.516424 10.016567 10.146632 0.000000 7.000565 2.133952 2.689055 4.129741 4.916743 5.258524 5.819864 4.656606 5.871583 6.092379 6.587274 2.717856 6.072390 7.061704 7.171277 7.985190 7.268057 7.689822 8.475933 8.832110 1.102737 4.530151 4.793381 4.186037 5.521242 6.028485 7.692469 7.133562 8.521741 7.500647 8.052397 8.708278 9.333341 9.903473 1.818248 0.000000 6.950692 2.131827 2.733410 4.152029 4.746677 4.839787 5.296483 5.185441 6.027396 6.557407 6.908004 2.736246 5.495156 6.313074 7.719569 8.301613 6.474149 6.826655 8.989001 9.244978 1.102619 4.219640 5.352769 5.051230 5.921870 5.554603 6.912192 7.759434 8.754599 7.284795 7.199724 7.745911 9.891599 10.304012 1.817271 1.797597 0.000000 C18H16O3 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 0 264.19079999999985 AuxInfo=1/0/N:21,19,20,18,17,15,16,14,13,8,10,11,7,6,5,9,12,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,20.1/rA:37OOO1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5s6;s4;s1s5;s8;s9s10;s2s3s4;s6;s7;s10;s11;s13;s14s17;s15;s16s19;s2;s5;s8;s8;s9;s13;s14;s15;s16;s1;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4163250 0.2649199 0.2311696 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= 12561 NPrTT= 64750 LenC2= 11439 LenP2D= 37438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.20D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 238 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -919.642166825528 -919.606568896930 0.035597928598 -919.820258448150 -0.213689551220 -919.846563943976 -0.026305495826 -919.959457881321 -0.112893937345 -919.964093191783 -0.004635310462 -919.964597570399 -0.000504378617 -919.964799424368 -0.000201853969 -919.964812022398 -0.000012598030 -919.964970342945 -0.000158320548 -919.964970916076 -0.000000573130 -919.964970926415 -0.000000010340 -919.964971120362 -0.000000193946 -919.964971135132 -0.000000014770 -919.964971136938 -0.000000001806 -919.964971137229 -0.000000000291 -919.964971137259 -0.000000000030 -919.964971137284 -0.000000000025 -919.964971137 18 9.154385122814e+02 -5.433836528491e+03 1.953762667980e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468211. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.86D+02 6.92D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.23D+02 2.48D+00. 111 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 5.27D-01 5.49D-02. 111 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.03D-04 1.12D-03. 84 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 3.69D-08 1.85D-05. 10 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 4.58D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.54D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 541 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.627 12.511 176.956 3.486 0.672 187.582 326.317 41.286 303.836 31.193 3.397 425.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3836.600S 2018-03-20T01:04:57.000+01:00 -18.81567 -18.76547 -18.76373 -10.03241 -9.96019 -9.95552 -9.94500 -9.91965 -9.91634 -9.91487 -9.91471 -9.91368 -9.91289 -9.91285 -9.91246 -9.91194 -9.91186 -9.90553 -9.90485 -9.90452 -9.90233 -1.01439 -0.93572 -0.93333 -0.82161 -0.78206 -0.75233 -0.70551 -0.69819 -0.68204 -0.67593 -0.65193 -0.64039 -0.59673 -0.58153 -0.55108 -0.53825 -0.52773 -0.51453 -0.49132 -0.47488 -0.46142 -0.44669 -0.43802 -0.42722 -0.41629 -0.41596 -0.40914 -0.40807 -0.39769 -0.39236 -0.38259 -0.37663 -0.37109 -0.36271 -0.35597 -0.35172 -0.34322 -0.32545 -0.31955 -0.31305 -0.31032 -0.30549 -0.29718 -0.29280 -0.28635 -0.26672 -0.26422 -0.23942 -0.23346 -0.22585 -0.22126 -0.21881 -0.21474 -0.05839 -0.04547 -0.04093 -0.03557 -0.03237 0.03262 0.03647 0.07799 0.08270 0.08811 0.09563 0.09647 0.10181 0.10788 0.12096 0.12249 0.12761 0.13408 0.13547 0.14041 0.15039 0.15529 0.15762 0.16097 0.16731 0.17011 0.17405 0.17479 0.18928 0.19314 0.20193 0.21139 0.21494 0.21822 0.22698 0.23554 0.23693 0.24411 0.25414 0.26306 0.26679 0.27057 0.27287 0.27757 0.29040 0.29519 0.29987 0.30455 0.31488 0.31747 0.32447 0.32943 0.33582 0.34152 0.34810 0.35538 0.36247 0.36703 0.37420 0.37865 0.38214 0.39046 0.39417 0.39820 0.40684 0.41042 0.41665 0.42058 0.42749 0.42975 0.44250 0.44776 0.45161 0.46380 0.47012 0.48053 0.49465 0.50581 0.51728 0.52032 0.52632 0.53496 0.54419 0.56029 0.57645 0.57887 0.59658 0.60397 0.60740 0.62297 0.62902 0.63809 0.64113 0.66286 0.67757 0.68966 0.69484 0.70752 0.71695 0.73482 0.74404 0.75618 0.77286 0.79483 0.80692 0.83345 0.83855 0.85774 0.86472 0.88425 0.90480 0.91084 0.92497 0.93374 0.94565 0.95232 0.96982 0.98325 0.99512 1.00198 1.02580 1.03993 1.04470 1.04857 1.06732 1.09636 1.10118 1.11332 1.13191 1.13791 1.15722 1.18122 1.20469 1.21316 1.25133 1.27332 1.28069 1.31350 1.32672 1.34991 1.42041 1.46142 1.49079 1.54696 1.68190 1.73424 1.77795 22.28157 22.38051 22.48023 22.49725 22.53524 22.54031 22.57779 22.59241 22.59846 22.65716 22.67243 22.68029 22.68467 22.70436 22.72055 22.72684 22.79647 22.81611 41.49731 41.52950 41.55800 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 O O O 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 -0.441506 -0.264180 -0.239037 0.102036 -0.337492 0.186425 0.225731 -0.684305 -0.209213 0.382656 0.207600 0.175997 -0.410255 -0.429773 -0.451456 -0.403429 -0.216014 -0.223816 -0.238571 -0.240261 -0.497723 0.293204 0.250646 0.232268 0.247009 0.260485 0.243250 0.239784 0.267529 0.343604 0.225650 0.224854 0.227416 0.227629 0.235025 0.242800 0.245433 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 C C C C C C C C C C C C C C C C C C -0.097902 -0.264180 -0.239037 0.102036 -0.044289 0.186425 0.225731 -0.201391 0.037796 0.382656 0.207600 0.175997 -0.149770 -0.186523 -0.211672 -0.135900 0.009636 0.001038 -0.011155 -0.012632 0.225536 0.00000 -1.75651099e-01 1.23011415e-01 -9.51147707e-02 2.01627300e+02 1.25107812e+01 1.76956297e+02 3.48626190e+00 6.72321094e-01 1.87581825e+02 -10.9856 -9.4467 -7.9356 0.0001 0.0004 0.0004 4.8756 40.1816 54.6243 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.2405 40.1567 54.5381 78.2078 89.9145 101.4915 110.7881 131.5718 153.7959 201.3551 231.8635 246.8461 269.9677 289.9961 297.6160 329.8569 367.5421 373.9065 402.9251 424.9930 436.2226 485.4069 492.9408 503.9655 541.8919 569.6652 589.0190 614.8770 670.9940 694.7104 709.6072 724.7858 731.8740 754.2554 757.8703 765.1077 774.4350 820.4470 832.6124 874.8512 882.7482 887.3214 908.4120 944.7313 950.8264 960.1002 987.1217 991.5012 993.4141 999.9466 1003.3910 1027.3716 1040.6341 1071.7016 1104.6454 1107.9847 1112.7588 1142.3727 1146.2267 1149.7726 1162.5240 1172.2071 1192.6974 1193.9141 1209.6464 1211.5953 1222.8894 1233.6914 1240.4032 1268.4700 1280.0968 1319.8413 1325.9015 1358.6324 1382.7047 1406.4790 1419.2235 1441.2864 1443.4455 1447.5730 1451.0817 1456.9974 1462.8555 1479.2408 1589.6526 1602.3313 1615.3506 1622.1504 1626.0542 2957.9285 3006.7633 3008.4884 3052.6098 3074.8626 3110.4565 3118.2949 3121.6028 3130.7894 3133.3578 3146.4175 3149.2197 3151.8798 3162.0949 3163.3922 3527.3312 5.2100 5.3648 4.5632 3.0422 1.2726 4.0079 4.4353 4.0232 4.6980 4.6392 3.5056 5.0122 4.1857 4.9870 3.5451 3.5870 3.5438 1.6868 2.7313 4.1837 3.7612 3.6702 4.2112 4.4231 4.8395 5.2092 4.7554 4.8159 3.7551 6.0253 4.3583 3.8259 3.2378 2.4154 4.2207 1.7634 1.6592 4.3692 3.9183 1.4998 1.3871 2.7942 4.0942 1.4849 2.8470 1.7817 1.3253 2.8512 1.3212 4.5515 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