Gaussian 09 GINC-KIMIK2068 CBGUSER 000187145 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.20149999999984 0 1 AuxInfo=1/0/N:22,20,21,17,16,18,19,14,12,9,13,15,7,5,6,8,11,10,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s7;s6s8;s1;s3s6;s5;s10s11;s7;s10;s12;s14s16;s15;s15;s18;s19;s20s21;s9;s12;s13;s14;s16;s17;s18;s19;s2;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2621.inp" -scrdir="/scratch/" chk=000187145.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 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 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 4 10 8 31 11 5 6 7 12 9 11 8 14 9 23 13 15 13 16 24 25 17 26 18 19 17 27 28 20 29 21 30 22 32 22 33 34 1.3943 1.3928 1.3761 0.9916 1.2139 1.4415 1.3788 1.417 1.4231 1.4264 1.49 1.4478 1.4226 1.3724 1.0911 1.3471 1.4739 1.4689 1.3772 1.0913 1.0909 1.3774 1.0929 1.4048 1.4045 1.4207 1.0897 1.0899 1.3967 1.0909 1.3967 1.0913 1.3993 1.0897 1.3989 1.0895 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 1 1 5 4 4 7 4 4 9 5 5 8 2 2 7 6 6 8 1 1 13 3 3 6 5 5 16 10 10 11 7 7 17 10 10 18 12 12 17 14 14 16 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 1 2 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 31 5 6 6 7 12 12 9 11 11 8 14 14 7 9 9 8 23 23 13 15 15 6 13 13 16 24 24 11 25 25 17 26 26 18 19 19 17 27 27 16 28 28 20 29 29 21 30 30 22 32 32 22 33 33 21 34 34 117.5758 111.5705 113.7232 123.108 123.1687 117.5017 122.9536 119.5446 119.1623 120.4439 120.3938 118.1958 119.4148 122.3893 113.7887 123.3889 122.8224 119.1482 117.7734 123.0784 122.9926 108.8015 128.2052 123.0662 123.6582 113.2755 120.0194 118.4993 121.4809 122.6009 121.8653 115.5296 120.0879 118.2504 121.6617 119.6816 120.1862 120.1318 120.4591 120.6002 118.9407 120.4738 120.5669 118.9593 119.6829 120.1692 120.1475 119.7885 119.7249 120.4866 120.1797 119.8216 119.9986 120.0854 119.8817 120.0329 120.1304 119.9178 119.9518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 31 31 1 1 6 6 1 1 5 5 4 4 12 12 4 4 7 7 4 4 11 11 4 4 9 9 5 5 14 14 5 5 8 8 2 2 7 7 1 1 15 15 1 1 13 13 3 3 6 6 5 5 24 24 7 7 26 26 10 10 19 19 10 10 18 18 12 12 27 27 15 15 29 29 15 15 30 30 18 18 32 32 19 19 33 33 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 10 10 8 8 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 9 9 9 9 11 11 11 11 8 8 8 8 14 14 14 14 9 9 9 9 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 6 13 15 7 9 7 12 7 12 9 11 9 11 8 14 8 14 16 24 16 24 8 23 8 23 3 13 3 13 2 9 2 9 17 26 17 26 6 23 6 23 11 25 11 25 18 19 18 19 10 25 10 25 17 27 17 27 16 28 16 28 20 29 20 29 21 30 21 30 14 28 14 28 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 -179.8937 0.205 -0.0933 179.611 -179.9107 0.0501 179.7485 -0.3635 -0.3503 179.5377 -179.8286 0.1454 0.2794 -179.7467 0.1714 -179.9114 -179.7206 0.1966 179.9552 -0.2507 -0.1589 179.6352 -0.0282 179.969 179.9979 -0.005 179.5129 -0.5536 -0.5135 179.42 -179.9746 0.0644 0.1108 -179.8502 -0.0912 179.9415 179.8224 -0.1449 179.9012 -0.0958 -0.1415 179.8615 -0.3772 178.8397 179.9791 -0.8041 141.5523 -38.6785 -38.7633 141.0059 -179.3928 1.3443 0.6741 -178.5888 0.0145 179.9437 -179.7733 0.1559 -0.0537 -179.9929 179.9125 -0.0268 179.3759 -0.8701 -0.3934 179.3606 -179.3329 0.6668 0.4353 -179.565 0.0933 -179.9664 -179.837 0.1032 0.1062 -179.9274 -179.6479 0.3186 -0.1895 179.7789 179.8108 -0.2208 0.139 -179.9008 -179.8274 0.1328 -0.0971 179.9427 179.9346 -0.0256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64044 LenC2= 10586 LenP2D= 34315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.84D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.01182 0.01606 0.01672 0.01693 0.01745 0.01749 0.01819 0.01892 0.01945 0.01967 0.01979 0.01992 0.02000 0.02011 0.02053 0.02055 0.02079 0.02094 0.02098 0.02101 0.02101 0.02109 0.02119 0.02121 0.02155 0.02180 0.02229 0.02239 0.02378 0.04323 0.15463 0.15959 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16011 0.16037 0.16328 0.21601 0.22000 0.22010 0.22064 0.22654 0.23563 0.23616 0.24353 0.24509 0.24915 0.25000 0.25001 0.25031 0.25137 0.25426 0.27575 0.32692 0.33818 0.34480 0.34665 0.34688 0.34712 0.34721 0.34808 0.34822 0.34834 0.34847 0.34865 0.34960 0.35944 0.36923 0.37575 0.39254 0.39822 0.40747 0.41598 0.41704 0.42058 0.43070 0.44384 0.44904 0.45202 0.45803 0.45872 0.46776 0.47541 0.47838 0.49224 0.49312 0.49610 0.51335 0.54467 0.82185 RFO step: Lambda=-1.92835542D-07. 1 2 0.00101271 0.00000060 0.00000059 0.00000047 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 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 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 2.65668 2.65174 2.65115 1.86921 2.41663 2.71633 2.65195 2.72891 2.70228 2.70152 2.80924 2.73372 2.69882 2.62688 2.07274 2.60845 2.79388 2.76283 2.64262 2.06636 2.06339 2.64401 2.06600 2.68871 2.68835 2.69852 2.06968 2.06967 2.66186 2.06865 2.66415 2.06585 2.67432 2.06973 2.67189 2.07000 2.06992 2.09025 1.93356 2.02815 2.12398 2.13104 2.05926 2.14333 2.08059 2.08386 2.09911 2.10021 2.07610 2.08247 2.12462 2.01525 2.15068 2.11726 2.09884 2.03674 2.14761 2.10561 1.95903 2.21851 2.13350 2.14969 1.99999 2.10108 2.07549 2.10661 2.14738 2.09575 2.03994 2.10151 2.06656 2.11511 2.10732 2.10344 2.07242 2.10106 2.09343 2.08870 2.09965 2.09432 2.08921 2.10380 2.09942 2.07985 2.10383 2.08063 2.09870 2.10041 2.08789 2.09487 2.09999 2.08845 2.09474 2.08590 2.09793 2.09936 -3.14125 0.00527 0.00081 3.13453 -3.14156 -0.00128 3.13995 -0.00288 -0.00659 3.13376 3.14137 -0.00307 0.00500 -3.13944 0.00362 -3.13936 -3.13678 0.00342 3.13980 -0.00676 -0.00304 3.13358 -0.00034 3.14045 -3.13908 0.00170 -3.14137 -0.00458 -0.00265 3.13413 3.14109 0.00079 0.00092 -3.13938 -0.00123 3.14101 3.13893 -0.00201 3.14048 -0.00026 -0.00251 3.13995 -0.00921 3.11574 3.14151 -0.01672 2.94292 -0.20012 -0.20716 2.93298 -3.13567 0.02207 0.01078 -3.11466 0.00045 3.14054 -3.13609 0.00400 -0.00138 -3.14138 3.13954 -0.00046 3.13289 -0.02553 -0.00728 3.11749 -3.13380 -0.00014 0.00637 3.14003 0.00181 -3.14137 -3.13829 0.00172 0.00321 3.13814 -3.12174 0.01319 -0.00141 3.13763 -3.13498 0.00405 0.00187 3.14049 -3.13303 0.00560 -0.00277 -3.14139 3.14140 0.00277 0.00004 0.00015 0.00004 0.00000 -0.00004 -0.00005 0.00007 0.00002 0.00002 -0.00003 -0.00001 -0.00004 0.00001 0.00005 0.00002 0.00002 -0.00001 0.00003 0.00004 0.00000 0.00002 0.00005 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00007 -0.00005 0.00003 0.00001 -0.00004 0.00003 -0.00004 0.00000 0.00000 0.00005 -0.00005 0.00002 -0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00003 -0.00002 -0.00001 0.00003 0.00003 -0.00006 0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00007 0.00005 0.00001 0.00000 -0.00001 -0.00006 0.00002 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00012 0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00006 0.00004 0.00001 0.00000 0.00000 -0.00006 0.00005 0.00012 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00008 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00006 -0.00005 0.00004 0.00001 -0.00006 -0.00001 -0.00001 0.00002 0.00003 0.00008 -0.00011 -0.00001 -0.00001 0.00003 -0.00007 0.00006 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00006 -0.00007 0.00025 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00026 0.00014 -0.00026 0.00014 -0.00003 0.00001 -0.00003 0.00002 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-0.00007 0.00001 0.00003 0.00005 0.00008 0.00001 -0.00003 -0.00011 -0.00016 -0.00023 0.00016 -0.00010 0.00029 0.00000 0.00008 0.00001 0.00008 0.00005 -0.00001 0.00004 -0.00002 0.00000 0.00005 -0.00007 -0.00003 0.00059 0.00076 -0.00003 0.00014 0.00144 0.00144 0.00202 0.00203 -0.00022 -0.00038 -0.00062 -0.00078 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00004 0.00005 -0.00014 0.00025 -0.00014 0.00025 0.00008 0.00013 0.00008 0.00013 0.00000 -0.00001 -0.00002 -0.00003 0.00014 0.00013 -0.00024 -0.00025 -0.00003 -0.00024 -0.00008 -0.00030 -0.00009 -0.00009 -0.00007 -0.00007 0.00003 0.00003 0.00025 0.00025 2.65675 2.65207 2.65119 1.86920 2.41648 2.71625 2.65205 2.72894 2.70232 2.70148 2.80925 2.73365 2.69885 2.62696 2.07279 2.60844 2.79389 2.76298 2.64269 2.06636 2.06345 2.64409 2.06600 2.68872 2.68840 2.69849 2.06970 2.06969 2.66188 2.06865 2.66417 2.06583 2.67436 2.06973 2.67191 2.07001 2.06995 2.09004 1.93327 2.02825 2.12403 2.13090 2.05938 2.14320 2.08061 2.08388 2.09928 2.10002 2.07615 2.08245 2.12458 2.01538 2.15072 2.11709 2.09896 2.03664 2.14758 2.10569 1.95909 2.21838 2.13372 2.14967 1.99978 2.10108 2.07549 2.10661 2.14751 2.09546 2.04011 2.10152 2.06657 2.11509 2.10716 2.10348 2.07255 2.10105 2.09340 2.08873 2.09966 2.09430 2.08923 2.10372 2.09922 2.08013 2.10377 2.08061 2.09878 2.10037 2.08791 2.09488 2.09994 2.08853 2.09471 2.08600 2.09793 2.09926 -3.14149 0.00489 0.00073 3.13500 -3.14132 -0.00111 3.13976 -0.00302 -0.00663 3.13377 3.14157 -0.00274 0.00504 -3.13927 0.00361 -3.13938 -3.13684 0.00336 3.13981 -0.00673 -0.00299 3.13366 -0.00032 3.14042 -3.13920 0.00155 3.14158 -0.00443 -0.00275 3.13442 3.14110 0.00086 0.00094 -3.13930 -0.00118 3.14100 3.13897 -0.00203 3.14048 -0.00021 -0.00258 3.13992 -0.00862 3.11650 3.14148 -0.01659 2.94437 -0.19868 -0.20513 2.93501 -3.13589 0.02169 0.01016 -3.11544 0.00043 3.14054 -3.13613 0.00398 -0.00140 -3.14139 3.13958 -0.00041 3.13275 -0.02528 -0.00741 3.11774 -3.13371 -0.00001 0.00646 3.14016 0.00181 -3.14138 -3.13831 0.00169 0.00336 3.13826 -3.12198 0.01293 -0.00143 3.13738 -3.13506 0.00376 0.00178 3.14040 -3.13310 0.00552 -0.00274 -3.14136 -3.14154 0.00302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000024 0.005285 0.001013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.173963e-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 1 1 2 2 3 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 4 10 8 31 11 5 6 7 12 9 11 8 14 9 23 13 15 13 16 24 25 17 26 18 19 17 27 28 20 29 21 30 22 32 22 33 34 1.4059 1.4032 1.4029 0.9891 1.2788 1.4374 1.4033 1.4441 1.43 1.4296 1.4866 1.4466 1.4282 1.3901 1.0968 1.3803 1.4785 1.462 1.3984 1.0935 1.0919 1.3991 1.0933 1.4228 1.4226 1.428 1.0952 1.0952 1.4086 1.0947 1.4098 1.0932 1.4152 1.0953 1.4139 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 8 1 1 5 4 4 7 4 4 9 5 5 8 2 2 7 6 6 8 1 1 13 3 3 6 5 5 16 10 10 11 7 7 17 10 10 18 12 12 17 14 14 16 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 1 2 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 31 5 6 6 7 12 12 9 11 11 8 14 14 7 9 9 8 23 23 13 15 15 6 13 13 16 24 24 11 25 25 17 26 26 18 19 19 17 27 27 16 28 28 20 29 29 21 30 30 22 32 32 22 33 33 21 34 34 119.7628 110.7848 116.2046 121.6949 122.0999 117.9868 122.8039 119.2093 119.3966 120.2699 120.3333 118.9515 119.3168 121.7316 115.4654 123.2248 121.3098 120.2544 116.6964 123.0492 120.6425 112.2443 127.1114 122.2406 123.168 114.5908 120.3828 118.9167 120.7 123.0361 120.0778 116.8797 120.4076 118.4054 121.187 120.7405 120.5185 118.741 120.382 119.9446 119.6734 120.3012 119.9958 119.7029 120.5387 120.2878 119.1666 120.5407 119.2112 120.2465 120.3444 119.6272 120.0273 120.3208 119.6591 120.02 119.5131 120.2025 120.2842 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 4 4 31 31 1 1 6 6 1 1 5 5 4 4 12 12 4 4 7 7 4 4 11 11 4 4 9 9 5 5 14 14 5 5 8 8 2 2 7 7 1 1 15 15 1 1 13 13 3 3 6 6 5 5 24 24 7 7 26 26 10 10 19 19 10 10 18 18 12 12 27 27 15 15 29 29 15 15 30 30 18 18 32 32 19 19 33 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 10 10 8 8 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 9 9 9 9 11 11 11 11 8 8 8 8 14 14 14 14 9 9 9 9 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 6 13 15 7 9 7 12 7 12 9 11 9 11 8 14 8 14 16 24 16 24 8 23 8 23 3 13 3 13 2 9 2 9 17 26 17 26 6 23 6 23 11 25 11 25 18 19 18 19 10 25 10 25 17 27 17 27 16 28 16 28 20 29 20 29 21 30 21 30 14 28 14 28 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 -179.9804 0.3021 0.0462 179.5955 -179.9983 -0.0736 179.9059 -0.1648 -0.3778 179.5515 179.9872 -0.1759 0.2864 -179.8767 0.2077 -179.8719 -179.7242 0.1962 179.8972 -0.3875 -0.1743 179.541 -0.0194 179.9342 -179.8561 0.0975 180.0129 -0.2627 -0.1518 179.5726 179.9714 0.0451 0.053 -179.8733 -0.0707 179.9665 179.8474 -0.1154 179.936 -0.0146 -0.1436 179.9058 -0.5276 178.5188 179.9955 -0.9581 168.617 -11.4662 -11.8692 168.0476 -179.6607 1.2644 0.6177 -178.4571 0.0256 179.9394 -179.6846 0.2292 -0.0793 -179.9881 179.8824 -0.0263 179.5014 -1.4627 -0.4168 178.619 -179.5532 -0.0079 0.3652 179.9105 0.1035 -179.9875 -179.8106 0.0985 0.1841 179.8021 -178.8624 0.7555 -0.0805 179.7727 -179.6211 0.2321 0.107 179.937 -179.5094 0.3207 -0.1586 -179.9885 -180.0113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 AuxInfo=1/0/N:22,20,21,17,16,18,19,14,12,9,13,15,7,5,6,8,11,10,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s7;s6s8;s1;s3s6;s5;s10s11;s7;s10;s12;s14s16;s15;s15;s18;s19;s20s21;s9;s12;s13;s14;s16;s17;s18;s19;s2;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.530068 0.000000 4.111607 5.197468 0.000000 1.394291 4.140207 3.604780 0.000000 2.374704 3.664986 4.856411 1.441508 0.000000 2.438310 3.703044 2.380640 1.378816 2.480707 0.000000 3.671027 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0.31886 0.28685 0.52178 1.13242 0.85926 0.96949 0.84113 1.33013 1.08708 0.99624 0.43904 0.20070 0.35434 1.17432 0.81360 0.76523 0.35849 0.76493 0.95971 0.84704 0.05433 0.07599 0.20048 1.17427 0.81374 0.75127 0.44483 0.91747 0.92547 0.79567 -0.23669 -0.07647 0.21854 1.17426 0.81377 0.74869 0.45168 0.92695 0.91568 0.80274 -0.08897 -0.25444 0.24129 1.17428 0.81377 0.75255 0.45925 0.93001 0.90937 0.79610 -0.21248 -0.06102 0.22031 1.17438 0.81376 0.77118 0.32720 0.78589 0.95546 0.81365 0.04484 -0.03184 0.19767 1.17421 0.81403 0.73582 0.59048 0.90619 0.94757 0.81822 0.25373 0.17956 0.26061 1.17444 0.81368 0.77861 0.33113 0.82706 0.90682 0.80729 -0.11187 -0.03704 0.21845 1.17444 0.81383 0.78385 0.26917 0.93277 0.88332 0.73070 0.04489 0.08350 0.16854 1.17433 0.81397 0.75238 0.53716 0.96354 0.91211 0.75769 0.18753 0.06650 0.23280 1.17426 0.81397 0.74336 0.55756 0.93381 0.92445 0.80917 0.18635 0.07497 0.25822 1.17434 0.81397 0.75313 0.54350 0.95210 0.92685 0.75044 0.18652 0.04466 0.22769 1.17430 0.81382 0.75455 0.43412 0.89789 0.89516 0.83841 -0.09681 -0.08507 0.05713 1.17438 0.81409 0.75492 0.52453 0.91949 0.94922 0.75250 -0.05028 0.15544 0.23934 1.17438 0.81410 0.75517 0.52902 0.92779 0.94068 0.75229 0.04587 0.05065 0.23941 1.17436 0.81398 0.75317 0.55001 0.90676 0.89997 0.81960 0.06607 0.21326 0.20412 1.17436 0.81396 0.75327 0.54912 0.93324 0.87572 0.81630 0.13245 0.11124 0.21510 1.17438 0.81410 0.75540 0.51538 0.92196 0.88216 0.81753 0.11667 0.04407 0.19276 1.17438 0.81410 0.75550 0.51697 0.90710 0.89836 0.81682 -0.02053 0.18182 0.18404 1.17440 0.81412 0.75725 0.52200 0.92737 0.88305 0.80557 0.12978 0.07947 0.14163 0.50806 0.21433 0.51493 0.21238 0.50829 0.22182 0.51228 0.20559 0.51841 0.24554 0.51819 0.24566 0.51722 0.22825 0.51540 0.22904 0.47940 0.15144 0.51813 0.24608 0.51834 0.24646 0.51813 0.24530 0.7269 3.1351 0.1357 3.2211 -99.6921 -125.9699 -129.2446 6.4395 2.2994 -3.6886 18.6101 -7.6677 -10.9424 6.4395 2.2994 -3.6886 34.1355 98.2007 -0.0748 -36.6875 -17.1783 17.3092 5.2728 -5.8371 0.5576 -18.3633 -6479.3287 -2707.6520 -238.0027 193.2764 130.3220 -4.7766 -37.4470 1.9507 -21.6472 -1290.9265 -1323.9909 -479.4818 -44.8687 -27.1095 -6.9548 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 0 276.20149999999984 AuxInfo=1/0/N:22,20,21,17,16,18,19,14,12,9,13,15,7,5,6,8,11,10,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s7;s6s8;s1;s3s6;s5;s10s11;s7;s10;s12;s14s16;s15;s15;s18;s19;s20s21;s9;s12;s13;s14;s16;s17;s18;s19;s2;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.624572 0.000000 4.171481 5.221534 0.000000 1.405856 4.220150 3.678782 0.000000 2.413977 3.736093 4.906582 1.437418 0.000000 2.453352 3.753624 2.423570 1.403349 2.485845 0.000000 3.730841 2.409599 5.146954 2.469756 1.444079 2.862129 0.000000 4.224251 1.402930 4.283512 2.818885 2.490092 2.445107 1.446622 0.000000 3.748130 2.457167 2.894795 2.445933 2.869042 1.429582 2.472868 1.390086 0.000000 1.403241 6.478487 3.668071 2.429837 3.712314 2.839863 4.898311 5.091088 4.268967 0.000000 2.892663 4.986925 1.278826 2.506496 3.842402 1.486585 4.348711 3.803683 2.529864 2.498643 0.000000 2.833554 4.888493 6.180954 2.517580 1.429986 3.803237 2.479048 3.794482 4.298788 4.236001 5.023671 0.000000 2.418436 6.222219 2.412198 2.804841 4.239671 2.481195 5.130975 4.925425 3.808636 1.380331 1.462026 5.107227 0.000000 4.892783 2.801439 6.551885 3.776709 2.478832 4.290258 1.428153 2.511080 3.781306 6.165926 5.776833 2.841196 6.518585 0.000000 2.392833 7.881476 4.970298 3.712390 4.797993 4.308827 6.119368 6.482337 5.735017 1.478456 3.899211 4.954851 2.560038 7.274423 0.000000 4.231751 5.070048 7.360494 3.785919 2.454225 4.939940 2.842496 4.288849 5.134517 5.634379 6.271615 1.398412 6.474525 2.452128 6.312057 0.000000 5.090208 4.200576 7.520816 4.280478 2.843889 5.137328 2.453570 3.785881 4.926432 6.468682 6.590276 2.452482 7.083514 1.399148 7.355728 1.427996 0.000000 3.713117 8.974679 5.339587 4.931117 6.122854 5.271123 7.385992 7.596624 6.689292 2.522034 4.508353 6.356199 3.050470 8.599606 1.422802 7.717153 8.742283 0.000000 2.744670 8.344257 6.174732 4.142108 4.877556 5.082697 6.301550 6.950083 6.450098 2.519090 5.006465 4.620809 3.815321 7.256827 1.422615 5.851144 7.069442 2.448424 0.000000 4.843795 10.287334 6.733693 6.157607 7.237361 6.624974 8.570642 8.896120 8.051016 3.813983 5.913614 7.264797 4.454576 9.706999 2.458703 8.563983 9.704807 1.408598 2.822826 0.000000 4.150765 9.744384 7.413396 5.548220 6.222405 6.477509 7.658702 8.352963 7.854950 3.813167 6.302095 5.811412 5.009616 8.543386 2.459612 6.933957 8.233754 2.823371 1.409805 2.444036 0.000000 5.026235 10.639802 7.660388 6.422811 7.287442 7.147900 8.697352 9.236978 8.569399 4.324944 6.691106 7.040122 5.274388 9.689733 2.846509 8.228939 9.486900 2.449708 2.449348 1.415191 1.413905 0.000000 4.607656 2.768657 2.532192 3.416093 3.964609 2.157707 3.486140 2.190536 1.096849 4.879501 2.690260 5.394562 4.130778 4.697256 6.356544 6.215129 5.924574 7.148341 7.223453 8.544844 8.608862 9.201588 0.000000 2.484994 5.860348 6.372303 2.748959 2.180069 4.147274 3.465764 4.667025 4.933672 3.804090 5.132408 1.093471 4.899587 3.934640 4.229682 2.170853 3.448851 5.632782 3.685025 6.408479 4.791683 6.063589 6.004062 0.000000 3.408122 7.147833 2.657184 3.896550 5.331127 3.469143 6.200678 5.903633 4.697527 2.146693 2.184784 6.166744 1.091901 7.597869 2.829376 7.544273 8.174847 2.782167 4.219251 4.134138 5.210111 5.183166 4.837616 5.888327 0.000000 5.855037 2.428018 6.988938 4.640262 3.461581 4.909433 2.172646 2.722368 4.107262 7.065705 6.374890 3.934388 7.276468 1.093280 8.247473 3.451728 2.176487 9.540265 8.303031 10.692754 9.608224 10.730823 4.848199 5.027800 8.331790 0.000000 4.883465 6.136306 8.321738 4.677550 3.447317 5.918036 3.937672 5.384068 6.205466 6.258426 7.183851 2.164278 7.236237 3.438830 6.725185 1.095229 2.187970 8.122591 6.048647 8.821564 6.963577 8.317376 7.291965 2.503391 8.275969 4.352541 0.000000 6.158652 4.844434 8.570076 5.375695 3.939061 6.206558 3.446723 4.673323 5.900990 7.545515 7.669239 3.439042 8.178619 2.165481 8.386176 2.188284 1.095221 9.780929 8.017734 10.700162 9.120427 10.411231 6.852966 4.348019 9.269884 2.512860 2.512881 0.000000 4.105180 8.917996 4.765042 5.123589 6.440479 5.172007 7.581120 7.586860 6.532796 2.750082 4.152182 6.886248 2.751879 8.880503 2.189463 8.275130 9.181119 1.094684 3.446299 2.164588 3.917834 3.435057 6.833179 6.288316 2.141798 9.751004 8.787274 10.249137 0.000000 2.372309 7.735274 6.289469 3.656768 4.120454 4.804381 5.557927 6.371626 6.070030 2.725700 5.046257 3.668035 4.093391 6.389012 2.176443 4.834077 6.093035 3.437814 1.093203 3.916015 2.176079 3.440696 6.952039 2.685776 4.724477 7.457062 4.990477 7.007905 4.350270 0.000000 6.091519 0.989141 4.949879 4.696693 4.466345 3.946668 3.259098 1.982797 2.526840 6.773617 4.962961 5.718881 6.316775 3.786909 8.224725 6.009416 5.185574 9.213825 8.827422 10.569972 10.236686 11.038632 2.417788 6.635583 7.147123 3.386385 7.086540 5.829872 9.042273 8.309765 0.000000 5.823324 11.140298 7.237957 7.087263 8.229765 7.426109 9.528743 9.764498 8.835587 4.690271 6.562556 8.320768 5.114437 10.705071 3.447667 9.632130 10.751223 2.170043 3.918060 1.095255 3.438187 2.180280 9.237653 7.483750 4.591328 11.669897 9.903923 11.756991 2.483572 5.011249 11.360655 0.000000 4.777918 10.235523 8.335355 6.127469 6.591000 7.190896 8.030133 8.870493 8.515822 4.688965 7.176363 5.953905 5.957650 8.766007 3.448800 6.918671 8.287038 3.918764 2.171591 3.438489 1.095398 2.179162 9.342448 4.880040 6.241086 9.850999 6.778604 9.086358 5.013224 2.502536 10.804196 4.346272 0.000000 6.091144 11.712703 8.721770 7.492977 8.307148 8.241818 9.729729 10.310515 9.662067 5.420298 7.775850 7.969672 6.349593 10.676433 3.941865 9.097895 10.399263 3.441848 3.442326 2.182243 2.181961 1.095357 10.296566 6.953986 6.199619 11.730948 9.095470 11.286059 4.336862 4.346693 12.125638 2.514303 2.514315 0.000000 0.5201112 0.1747986 0.1310569 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= 237 237 237 237 237 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 12246 NPrTT= 64044 LenC2= 10522 LenP2D= 34056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.93D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -955.335013490157 -954.791901035716 0.543112454440 -955.383431149712 -0.591530113996 -955.642069172090 -0.258638022377 -955.649265404709 -0.007196232619 -955.665391404809 -0.016126000100 -955.666221071199 -0.000829666390 -955.666332043403 -0.000110972204 -955.666349584460 -0.000017541057 -955.666357785119 -0.000008200659 -955.666363570123 -0.000005785004 -955.666368306125 -0.000004736003 -955.666275372410 0.000092933715 -955.666285357639 -0.000009985229 -955.666283521393 0.000001836246 -955.666285694294 -0.000002172900 -955.666285791650 -0.000000097357 -955.666285794074 -0.000000002423 -955.666285794158 -0.000000000085 -955.666285794229 -0.000000000071 -955.666285794211 0.000000000018 -955.666285794 21 9.519977747249e+02 -5.447843243298e+03 1.930000766730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.85966428e-01 1.23344768e+00 5.33956252e-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 8 8 8 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 -0.002344479 -0.004260761 -0.001598913 -0.021466333 -0.010162017 -0.000546126 -0.015815760 -0.085961830 -0.004683215 -0.005257477 0.025679732 0.000721256 0.010476596 -0.004991688 -0.000134894 -0.000631702 -0.014297518 -0.000847994 -0.005659735 -0.007936383 -0.000437433 -0.002570108 0.013234507 0.000765191 0.008808283 -0.003665657 -0.000061741 0.014309792 0.029006909 0.001659773 0.013140078 0.079626192 0.004969258 0.015087289 -0.007237817 -0.000721338 -0.004890750 -0.026238530 0.000031026 -0.009598558 -0.015883101 -0.000980489 -0.006026151 -0.012105414 0.000410987 -0.007195503 0.012384229 0.000718096 -0.000879442 0.014832213 0.000900464 0.001758224 -0.007199358 0.001852385 -0.006434026 0.005964933 -0.003617803 0.007993808 -0.005015711 0.005367147 -0.000435088 0.008539541 -0.004924655 0.010835091 0.005488904 0.000312766 -0.000199083 -0.003535925 -0.000233834 0.001144119 0.001137284 0.000275607 0.003528051 0.002142386 -0.000508184 -0.000278943 0.000317209 0.000050684 0.001745692 0.003488554 0.000252234 -0.003265771 0.001940648 0.000141837 -0.001013491 -0.002248685 0.001744859 -0.001571461 0.000317138 -0.001174596 -0.000151337 0.002618659 0.000119041 0.002966579 -0.001232013 0.002208877 0.000470401 0.003365546 -0.002173027 0.003421195 0.001887823 0.000142752 0.085961830 0.013941104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.679292029558 -955.679591235889 -0.000299206331 -955.679576416846 0.000014819044 -955.679594496759 -0.000018079914 -955.679575818429 0.000018678330 -955.679579962428 -0.000004143999 -955.679572691872 0.000007270556 -955.679583145073 -0.000010453201 -955.679583868287 -0.000000723214 -955.679583870980 -0.000000002693 -955.679583871045 -0.000000000065 -955.679583871099 -0.000000000054 -955.679583871 12 9.510033367265e+02 -5.410155954983e+03 1.911678245675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.844238 -18.806819 -18.732982 -10.000649 -9.988615 -9.983669 -9.980359 -9.940891 -9.938428 -9.935379 -9.932006 -9.925667 -9.923969 -9.923108 -9.922898 -9.922429 -9.920810 -9.920456 -9.919601 -9.917842 -9.917021 -9.916932 -1.029115 -0.985544 -0.925482 -0.814970 -0.798222 -0.767082 -0.750041 -0.718257 -0.702904 -0.693408 -0.685886 -0.670433 -0.615736 -0.602443 -0.583032 -0.566645 -0.558898 -0.534624 -0.526767 -0.497864 -0.492433 -0.476830 -0.466191 -0.452388 -0.436624 -0.423517 -0.413743 -0.409889 -0.405993 -0.405282 -0.394997 -0.388589 -0.380257 -0.377094 -0.366309 -0.352630 -0.346411 -0.344124 -0.339029 -0.329618 -0.328049 -0.327155 -0.317502 -0.310034 -0.303746 -0.297728 -0.259268 -0.246336 -0.243291 -0.237014 -0.217667 -0.194125 -0.193964 -0.102542 -0.084221 -0.063823 -0.053036 -0.024348 -0.014727 0.019260 0.022224 0.044275 0.068869 0.078627 0.091714 0.100336 0.102151 0.111840 0.116007 0.121940 0.126664 0.134584 0.138500 0.141220 0.149151 0.163382 0.179665 0.183438 0.191391 0.193135 0.195753 0.204893 0.211963 0.219578 0.224031 0.231428 0.235790 0.241966 0.249299 0.256355 0.258396 0.260967 0.274526 0.278264 0.279663 0.285980 0.290143 0.292468 0.303469 0.316955 0.320946 0.322542 0.325539 0.328434 0.337014 0.342547 0.344559 0.347766 0.351315 0.356460 0.363401 0.371646 0.374822 0.375126 0.380447 0.382391 0.386822 0.390283 0.398373 0.400913 0.406393 0.412145 0.413870 0.417523 0.419351 0.430807 0.436124 0.443508 0.461244 0.465311 0.466491 0.476711 0.495165 0.498198 0.500360 0.507806 0.520619 0.535757 0.561678 0.569460 0.583799 0.589966 0.592318 0.605781 0.610622 0.619398 0.624613 0.645134 0.654477 0.663968 0.687389 0.700926 0.707576 0.717413 0.726933 0.731955 0.767796 0.779645 0.780814 0.827205 0.835595 0.845475 0.867467 0.872555 0.893959 0.900260 0.911401 0.925412 0.930755 0.945698 0.954132 0.971658 0.991367 0.993660 1.009271 1.026584 1.049845 1.054183 1.068924 1.073655 1.104084 1.125696 1.136315 1.154835 1.165435 1.174176 1.193524 1.218104 1.259509 1.261739 1.297094 1.313163 1.371277 1.379217 1.410133 1.473005 1.502709 1.668989 1.709202 1.784883 22.223906 22.387995 22.455541 22.480716 22.512348 22.539529 22.564688 22.579932 22.593950 22.610787 22.661425 22.669801 22.683660 22.692264 22.734842 22.746917 22.758345 22.771411 22.793318 41.494037 41.530549 41.573914 29.114930 29.116791 29.117726 15.955080 15.953121 15.955127 15.955366 15.953787 15.952568 15.952865 15.951681 15.954303 15.955797 15.955526 15.954358 15.955702 15.954246 15.955416 15.955644 15.951926 15.952813 15.954203 2.551083 2.579019 2.588524 1.559350 1.530973 1.587234 1.714023 1.752833 1.639928 1.608103 1.665315 1.752747 1.777293 1.609571 1.572592 1.516235 1.547791 1.688125 1.792904 1.394920 1.355644 1.219692 1.554857 1.486562 1.446633 1.398211 1.477239 1.408713 1.382719 1.438607 1.242389 1.260779 1.461088 1.263320 1.595606 2.331838 1.131137 1.406264 1.712396 1.832593 1.445295 1.468278 1.477517 1.785706 1.908603 1.154803 1.587837 1.350670 1.152759 1.288602 1.495833 1.709587 2.362354 1.762832 1.517879 1.455326 1.392801 1.759208 1.637234 1.729702 1.538231 2.323974 1.827869 1.332447 1.550841 1.395596 1.794896 1.528106 1.338017 1.152824 1.240125 1.340551 2.032531 1.996057 1.264414 1.909598 1.406398 1.359246 2.057914 1.081938 1.380350 1.428323 1.381729 1.481196 1.665273 1.370365 1.282584 1.551563 1.230359 1.351675 1.321523 1.413017 1.288960 1.908771 1.474635 1.539214 1.583166 1.747284 1.476346 1.399138 1.818383 1.806211 1.431667 1.796510 1.502330 1.874006 1.431769 1.935783 1.757236 1.640570 1.475850 1.815250 1.961235 1.698134 1.920557 1.830894 1.672396 2.146823 1.605286 1.924111 2.266559 2.096402 1.882886 1.617147 2.282707 1.568437 2.029874 1.942928 2.291550 1.750489 2.125245 2.199148 1.704586 1.497538 2.234402 1.578412 2.268618 2.393342 2.645326 2.626734 2.485139 1.841547 2.275647 2.194580 2.735665 2.696998 3.120479 2.836444 2.349979 2.539748 2.677218 2.661111 2.558806 2.534536 2.316550 2.192615 2.136443 2.657693 2.181113 2.678424 2.706514 2.575376 2.706726 2.602391 2.895390 2.683727 2.853397 2.783983 2.733689 2.833953 2.879899 2.891435 2.987642 2.938861 2.910622 2.878618 2.935220 2.762059 2.734671 2.788732 2.838558 2.774377 2.699685 2.979104 3.088821 2.805255 2.677766 2.979800 2.799452 2.862589 2.799531 3.219326 2.819925 2.893510 2.970751 2.912901 2.962389 5.152622 5.193405 5.344879 57.411699 57.407352 57.408228 57.408069 57.412566 57.405729 57.399584 57.408652 57.399507 57.411363 57.400376 57.400547 57.399294 57.396963 57.390138 57.402039 57.389239 57.381884 57.381847 105.847068 105.842282 105.843181 9.510033367265D+02 PT3619.300S 2017-10-12T19:18:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O 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 -0.272681 -0.429081 -0.209836 -0.014120 0.271907 0.268340 0.217873 0.147800 -0.680421 0.291426 0.115006 -0.398015 -0.476104 -0.373210 0.316498 -0.233641 -0.229362 -0.401295 -0.374766 -0.234411 -0.228581 -0.234652 0.277605 0.272685 0.269889 0.282135 0.236055 0.236149 0.254529 0.255558 0.369162 0.235786 0.235200 0.236569 0.00000 -9.98367 -9.98036 -9.94089 -9.93843 -9.93538 -9.93201 -9.92567 -9.92397 -9.92311 -9.92290 -9.92243 -9.92081 -9.92046 -9.91960 -9.91784 -9.91702 -9.91693 -1.02911 -0.98554 -0.92548 -0.81497 -0.79822 -0.76708 -0.75004 -0.71826 -0.70290 -0.69341 -0.68589 -0.67043 -0.61574 -0.60244 -0.58303 -0.56664 -0.55890 -0.53462 -0.52677 -0.49786 -0.49243 -0.47683 -0.46619 -0.45239 -0.43662 -0.42352 -0.41374 -0.40989 -0.40599 -0.40528 -0.39500 -0.38859 -0.38026 -0.37709 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140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84424 -18.80682 -18.73298 -10.00065 -9.98861 -9.98367 -9.98036 -9.94089 -9.93843 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224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13227 0.85939 0.94292 0.90313 0.99434 1.20633 1.25050 0.17357 0.37542 0.45252 1.13229 0.85946 0.94685 0.89749 1.07054 1.07514 1.31316 0.33496 0.27519 0.52664 1.13253 0.85917 0.97325 0.86974 1.32644 1.04275 0.99458 0.45838 0.22882 0.37240 1.17435 0.81363 0.76391 0.37775 0.75648 0.95227 0.84333 0.03497 0.08145 0.20443 1.17429 0.81377 0.74965 0.46382 0.90623 0.92316 0.79614 -0.25021 -0.09259 0.22117 1.17429 0.81380 0.74944 0.45846 0.92469 0.90734 0.79713 -0.09371 -0.24694 0.24307 1.17431 0.81380 0.75151 0.47444 0.91898 0.90780 0.79370 -0.22233 -0.07598 0.22390 1.17442 0.81379 0.76799 0.36150 0.77928 0.94664 0.80898 0.04906 -0.02089 0.20335 1.17425 0.81403 0.73700 0.59846 0.89965 0.94822 0.80641 0.23708 0.17988 0.25825 1.17449 0.81369 0.77769 0.35441 0.82004 0.89197 0.80191 -0.09289 -0.02262 0.20925 1.17450 0.81384 0.78018 0.31323 0.92392 0.86634 0.72239 0.03721 0.06431 0.18441 1.17436 0.81399 0.75192 0.54960 0.95501 0.90696 0.75528 0.18123 0.06907 0.23894 1.17428 0.81397 0.74303 0.57017 0.93347 0.91547 0.79997 0.15030 0.06692 0.26489 1.17437 0.81399 0.75297 0.55974 0.94871 0.92064 0.74528 0.17956 0.04894 0.23225 1.17433 0.81386 0.75317 0.45474 0.89677 0.91860 0.79780 -0.14189 -0.19436 0.20114 1.17441 0.81412 0.75482 0.53508 0.91242 0.94378 0.74785 -0.04461 0.15233 0.24286 1.17442 0.81413 0.75513 0.54064 0.92406 0.93220 0.74679 0.04978 0.04974 0.24311 1.17437 0.81400 0.75192 0.56487 0.91270 0.93684 0.76368 0.04168 0.18245 0.23039 1.17438 0.81398 0.75280 0.55834 0.94702 0.90813 0.75522 0.12122 0.09484 0.22982 1.17441 0.81410 0.75445 0.53342 0.93233 0.91411 0.75960 0.11436 0.00644 0.23527 1.17441 0.81412 0.75475 0.53265 0.91149 0.93586 0.75863 -0.04788 0.15351 0.23709 1.17443 0.81414 0.75760 0.53560 0.93579 0.91121 0.74979 0.10838 0.02283 0.22674 0.50488 0.21674 0.51466 0.22672 0.50936 0.24072 0.51186 0.20645 0.51567 0.25173 0.51545 0.25093 0.51688 0.24993 0.51414 0.23088 0.48082 0.14899 0.51533 0.25168 0.51549 0.25330 0.51518 0.24988 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O 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 -0.290392 -0.431722 -0.258065 -0.002593 0.294565 0.272433 0.239864 0.115884 -0.653230 0.272063 0.119653 -0.396355 -0.432463 -0.376447 0.325821 -0.233048 -0.229991 -0.372903 -0.355754 -0.238492 -0.224634 -0.236520 0.278380 0.258618 0.249922 0.281682 0.232596 0.233621 0.233190 0.254975 0.370196 0.232987 0.231211 0.234947 0.00000 3.92119257e-01 1.42361886e+00 -2.04799889e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9967 3.6185 -0.0521 3.7536 -97.2903 -125.3599 -132.8364 4.8357 0.9582 -1.6237 21.2052 -6.8644 -14.3409 4.8357 0.9582 -1.6237 59.7554 109.3020 -3.8171 -30.5733 -23.0280 6.6367 -5.5328 -8.4105 -5.7056 -6.9080 -6659.9526 -2773.5783 -156.9152 140.1019 31.7822 34.2708 29.7261 -28.1779 41.0888 -1314.8034 -1436.9775 -495.1717 -24.4009 -16.1267 -2.5324 0 -955.6795839 9.557E-9 3.786E-5 15.765582,-5.1034953,-10.6620868,3.5952289,0.7124269,-1.2072091 C01 [X(C19H12O3)] 0.3921193 1.4236189 -0.02048 @ -0.000065974 0.000146564 0.000000985 -0.000071617 0.000010301 -0.000005156 0.000018783 0.000031926 0.000011523 -0.000020046 0.000108230 0.000010967 0.000006035 -0.000070503 0.000006303 0.000013202 -0.000034893 0.000009524 0.000011972 -0.000050859 0.000000579 -0.000047822 0.000064521 -0.000008971 0.000072041 0.000025876 0.000002492 0.000105753 -0.000094507 -0.000048915 -0.000113632 -0.000086429 -0.000042374 0.000053858 -0.000015272 0.000000017 -0.000033918 -0.000037183 0.000024725 -0.000010638 -0.000036948 0.000005252 0.000020257 -0.000016735 0.000002157 -0.000055529 0.000026760 0.000001021 0.000041525 0.000058944 -0.000001811 0.000036259 -0.000053273 0.000025745 -0.000022225 0.000031163 -0.000002400 0.000011696 -0.000005411 -0.000012564 0.000005036 0.000014370 0.000007022 -0.000019693 -0.000027340 0.000000333 -0.000002674 -0.000016046 -0.000003445 0.000005991 0.000002878 0.000001015 0.000051340 0.000028228 0.000014677 0.000000032 0.000015082 -0.000001328 0.000017250 0.000009998 0.000001310 -0.000003221 0.000009489 0.000001549 -0.000054696 -0.000014234 -0.000006272 0.000002041 -0.000013660 0.000009006 0.000023838 0.000008098 0.000003486 -0.000000841 -0.000012191 -0.000000208 0.000016682 -0.000007000 -0.000010501 0.000008934 0.000000056 0.000004259 276.20149999999984 AuxInfo=1/0/N:22,20,21,17,16,18,19,14,12,9,13,15,7,5,6,8,11,10,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s7;s6s8;s1;s3s6;s5;s10s11;s7;s10;s12;s14s16;s15;s15;s18;s19;s20s21;s9;s12;s13;s14;s16;s17;s18;s19;s2;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000187145 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C19H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:22,20,21,17,16,18,19,14,12,9,13,15,7,5,6,8,11,10,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s7;s6s8;s1;s3s6;s5;s10s11;s7;s10;s12;s14s16;s15;s15;s18;s19;s20s21;s9;s12;s13;s14;s16;s17;s18;s19;s2;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3217.inp" -scrdir="/scratch/" chk=000187145-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 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 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000165 0.000044 0.011518 0.002741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.860829e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1591.7948079558 244 576 244 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:22,20,21,17,16,18,19,14,12,9,13,15,7,5,6,8,11,10,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s7;s6s8;s1;s3s6;s5;s10s11;s7;s10;s12;s14s16;s15;s15;s18;s19;s20s21;s9;s12;s13;s14;s16;s17;s18;s19;s2;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.624572 0.000000 4.171480 5.221535 0.000000 1.405856 4.220150 3.678782 0.000000 2.413977 3.736092 4.906581 1.437417 0.000000 2.453353 3.753624 2.423570 1.403350 2.485845 0.000000 3.730841 2.409599 5.146954 2.469755 1.444078 2.862129 0.000000 4.224250 1.402930 4.283512 2.818885 2.490091 2.445107 1.446622 0.000000 3.748129 2.457167 2.894795 2.445933 2.869041 1.429581 2.472868 1.390086 0.000000 1.403241 6.478487 3.668071 2.429837 3.712314 2.839863 4.898310 5.091087 4.268967 0.000000 2.892662 4.986925 1.278826 2.506496 3.842402 1.486585 4.348711 3.803683 2.529864 2.498642 0.000000 2.833555 4.888493 6.180954 2.517580 1.429987 3.803238 2.479048 3.794482 4.298788 4.236001 5.023671 0.000000 2.418436 6.222219 2.412198 2.804842 4.239671 2.481195 5.130975 4.925424 3.808636 1.380331 1.462026 5.107227 0.000000 4.892783 2.801439 6.551885 3.776709 2.478832 4.290258 1.428153 2.511079 3.781306 6.165926 5.776833 2.841197 6.518585 0.000000 2.392833 7.881476 4.970298 3.712391 4.797994 4.308828 6.119368 6.482337 5.735017 1.478456 3.899211 4.954851 2.560038 7.274423 0.000000 4.231751 5.070048 7.360494 3.785919 2.454226 4.939940 2.842496 4.288849 5.134516 5.634379 6.271615 1.398412 6.474525 2.452129 6.312058 0.000000 5.090208 4.200577 7.520815 4.280477 2.843889 5.137328 2.453570 3.785881 4.926432 6.468682 6.590276 2.452482 7.083513 1.399149 7.355728 1.427995 0.000000 3.713117 8.974678 5.339586 4.931117 6.122854 5.271123 7.385991 7.596624 6.689291 2.522034 4.508352 6.356199 3.050469 8.599606 1.422801 7.717153 8.742283 0.000000 2.744671 8.344257 6.174731 4.142108 4.877557 5.082697 6.301550 6.950082 6.450098 2.519091 5.006465 4.620808 3.815321 7.256827 1.422616 5.851143 7.069442 2.448425 0.000000 4.843795 10.287334 6.733692 6.157607 7.237361 6.624975 8.570642 8.896120 8.051016 3.813983 5.913614 7.264797 4.454575 9.706999 2.458702 8.563983 9.704807 1.408598 2.822826 0.000000 4.150766 9.744384 7.413395 5.548220 6.222406 6.477509 7.658702 8.352962 7.854950 3.813167 6.302094 5.811412 5.009616 8.543387 2.459611 6.933957 8.233753 2.823371 1.409805 2.444036 0.000000 5.026236 10.639802 7.660387 6.422811 7.287443 7.147900 8.697351 9.236978 8.569398 4.324944 6.691105 7.040122 5.274388 9.689733 2.846508 8.228939 9.486899 2.449708 2.449348 1.415191 1.413905 0.000000 4.607655 2.768657 2.532192 3.416093 3.964608 2.157706 3.486140 2.190536 1.096849 4.879500 2.690260 5.394562 4.130777 4.697256 6.356544 6.215129 5.924574 7.148341 7.223453 8.544844 8.608862 9.201587 0.000000 2.484994 5.860348 6.372303 2.748959 2.180070 4.147274 3.465763 4.667025 4.933672 3.804089 5.132408 1.093471 4.899586 3.934641 4.229683 2.170853 3.448851 5.632782 3.685025 6.408479 4.791683 6.063590 6.004061 0.000000 3.408123 7.147834 2.657184 3.896551 5.331127 3.469143 6.200679 5.903633 4.697528 2.146693 2.184784 6.166745 1.091902 7.597870 2.829376 7.544273 8.174848 2.782166 4.219252 4.134137 5.210111 5.183166 4.837616 5.888327 0.000000 5.855037 2.428018 6.988938 4.640262 3.461580 4.909432 2.172646 2.722368 4.107262 7.065705 6.374890 3.934388 7.276468 1.093279 8.247473 3.451728 2.176487 9.540265 8.303031 10.692754 9.608224 10.730823 4.848199 5.027800 8.331790 0.000000 4.883465 6.136306 8.321738 4.677549 3.447317 5.918036 3.937671 5.384068 6.205466 6.258426 7.183851 2.164278 7.236237 3.438831 6.725185 1.095229 2.187970 8.122591 6.048647 8.821564 6.963577 8.317376 7.291965 2.503391 8.275970 4.352541 0.000000 6.158653 4.844434 8.570076 5.375695 3.939061 6.206558 3.446723 4.673323 5.900990 7.545515 7.669240 3.439043 8.178620 2.165481 8.386177 2.188284 1.095222 9.780929 8.017734 10.700162 9.120428 10.411232 6.852966 4.348019 9.269885 2.512860 2.512881 0.000000 4.105180 8.917997 4.765042 5.123589 6.440479 5.172007 7.581120 7.586859 6.532796 2.750083 4.152182 6.886248 2.751879 8.880503 2.189463 8.275130 9.181119 1.094684 3.446299 2.164587 3.917833 3.435057 6.833179 6.288316 2.141798 9.751004 8.787273 10.249138 0.000000 2.372310 7.735275 6.289468 3.656768 4.120455 4.804382 5.557927 6.371627 6.070030 2.725700 5.046257 3.668036 4.093391 6.389013 2.176443 4.834077 6.093035 3.437814 1.093203 3.916015 2.176079 3.440696 6.952039 2.685776 4.724478 7.457063 4.990477 7.007906 4.350270 0.000000 6.091519 0.989141 4.949879 4.696694 4.466345 3.946668 3.259099 1.982798 2.526841 6.773617 4.962961 5.718882 6.316775 3.786909 8.224726 6.009416 5.185574 9.213825 8.827422 10.569972 10.236686 11.038632 2.417788 6.635583 7.147124 3.386386 7.086541 5.829873 9.042274 8.309766 0.000000 5.823324 11.140297 7.237956 7.087263 8.229765 7.426109 9.528742 9.764498 8.835586 4.690271 6.562555 8.320768 5.114436 10.705071 3.447667 9.632130 10.751222 2.170043 3.918060 1.095255 3.438187 2.180280 9.237652 7.483750 4.591328 11.669897 9.903923 11.756991 2.483571 5.011249 11.360655 0.000000 4.777918 10.235524 8.335355 6.127469 6.591001 7.190897 8.030133 8.870494 8.515822 4.688965 7.176363 5.953905 5.957650 8.766008 3.448800 6.918671 8.287038 3.918765 2.171591 3.438489 1.095399 2.179162 9.342448 4.880040 6.241087 9.851000 6.778604 9.086359 5.013224 2.502536 10.804197 4.346272 0.000000 6.091144 11.712704 8.721770 7.492977 8.307149 8.241819 9.729729 10.310515 9.662067 5.420298 7.775850 7.969672 6.349593 10.676434 3.941865 9.097896 10.399263 3.441848 3.442326 2.182244 2.181961 1.095357 10.296566 6.953986 6.199619 11.730949 9.095470 11.286060 4.336861 4.346693 12.125639 2.514303 2.514315 0.000000 C19H12O3 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 0 276.20149999999984 AuxInfo=1/0/N:22,20,21,17,16,18,19,14,12,9,13,15,7,5,6,8,11,10,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s7;s6s8;s1;s3s6;s5;s10s11;s7;s10;s12;s14s16;s15;s15;s18;s19;s20s21;s9;s12;s13;s14;s16;s17;s18;s19;s2;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5201113 0.1747986 0.1310569 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= 12246 NPrTT= 64044 LenC2= 10522 LenP2D= 34056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.93D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -955.353227205425 -955.326673091857 0.026554113568 -955.212273512000 0.114399579857 -955.379294887747 -0.167021375747 -955.624636241125 -0.245341353378 -955.659749143652 -0.035112902527 -955.675917726120 -0.016168582469 -955.678762792374 -0.002845066254 -955.679601932098 -0.000839139723 -955.679660888429 -0.000058956331 -955.679668480228 -0.000007591799 -955.679611924980 0.000056555248 -955.679615604720 -0.000003679740 -955.679604660132 0.000010944587 -955.679621605596 -0.000016945464 -955.679622521427 -0.000000915831 -955.679622537736 -0.000000016309 -955.679622538263 -0.000000000528 -955.679622538313 -0.000000000049 -955.679622538325 -0.000000000013 -955.679622538 20 9.510031487892e+02 -5.410155620750e+03 1.911678041466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 1.13D+03 1.69D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 4.26D+02 3.87D+00. 102 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 2.18D+00 9.92D-02. 102 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.40D-03 2.88D-03. 88 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 4.53D-07 5.73D-05. 19 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 4.47D-11 9.22D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 9.20D-15 9.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 517 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.121 -1.096 282.775 -2.595 -2.993 81.478 646.272 -24.026 730.506 -8.010 -8.010 124.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4008.100S 2017-10-12T19:34:54.000+02:00 -18.84424 -18.80682 -18.73298 -10.00065 -9.98862 -9.98367 -9.98036 -9.94089 -9.93843 -9.93538 -9.93201 -9.92567 -9.92397 -9.92311 -9.92290 -9.92243 -9.92081 -9.92046 -9.91960 -9.91784 -9.91703 -9.91694 -1.02912 -0.98555 -0.92548 -0.81497 -0.79822 -0.76709 -0.75004 -0.71826 -0.70290 -0.69341 -0.68589 -0.67043 -0.61574 -0.60244 -0.58303 -0.56665 -0.55890 -0.53463 -0.52677 -0.49787 -0.49244 -0.47683 -0.46619 -0.45239 -0.43662 -0.42352 -0.41374 -0.40989 -0.40599 -0.40528 -0.39500 -0.38859 -0.38026 -0.37710 -0.36631 -0.35263 -0.34641 -0.34413 -0.33903 -0.32962 -0.32805 -0.32716 -0.31750 -0.31004 -0.30375 -0.29773 -0.25927 -0.24634 -0.24329 -0.23701 -0.21767 -0.19412 -0.19397 -0.10254 -0.08422 -0.06382 -0.05304 -0.02435 -0.01473 0.01926 0.02222 0.04427 0.06887 0.07862 0.09171 0.10033 0.10215 0.11184 0.11600 0.12194 0.12666 0.13458 0.13850 0.14122 0.14915 0.16338 0.17965 0.18343 0.19139 0.19313 0.19575 0.20489 0.21196 0.21956 0.22402 0.23142 0.23576 0.24196 0.24929 0.25634 0.25839 0.26096 0.27451 0.27825 0.27966 0.28598 0.29014 0.29245 0.30346 0.31695 0.32095 0.32254 0.32554 0.32843 0.33700 0.34254 0.34456 0.34776 0.35131 0.35645 0.36339 0.37165 0.37481 0.37512 0.38044 0.38239 0.38683 0.39027 0.39837 0.40089 0.40638 0.41213 0.41385 0.41750 0.41935 0.43080 0.43612 0.44350 0.46124 0.46531 0.46649 0.47671 0.49516 0.49820 0.50035 0.50780 0.52061 0.53575 0.56168 0.56946 0.58379 0.58997 0.59231 0.60578 0.61062 0.61940 0.62461 0.64513 0.65447 0.66396 0.68738 0.70092 0.70757 0.71741 0.72694 0.73195 0.76779 0.77965 0.78081 0.82720 0.83560 0.84548 0.86747 0.87255 0.89396 0.90026 0.91140 0.92541 0.93075 0.94570 0.95413 0.97165 0.99136 0.99366 1.00927 1.02658 1.04984 1.05418 1.06891 1.07364 1.10408 1.12570 1.13632 1.15485 1.16544 1.17417 1.19352 1.21810 1.25951 1.26173 1.29709 1.31316 1.37127 1.37922 1.41013 1.47300 1.50271 1.66899 1.70920 1.78488 22.22390 22.38799 22.45554 22.48071 22.51235 22.53953 22.56468 22.57993 22.59395 22.61078 22.66142 22.66980 22.68366 22.69226 22.73484 22.74691 22.75834 22.77141 22.79331 41.49404 41.53055 41.57391 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O 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 -0.290358 -0.431705 -0.258048 -0.002717 0.294447 0.272554 0.239816 0.115892 -0.653183 0.272016 0.119615 -0.396280 -0.432450 -0.376413 0.325806 -0.233036 -0.229993 -0.372887 -0.355734 -0.238481 -0.224630 -0.236517 0.278383 0.258609 0.249915 0.281676 0.232593 0.233627 0.233180 0.254967 0.370194 0.232982 0.231212 0.234947 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C C C C C C C C C C C -0.290358 -0.061510 -0.258048 -0.002717 0.294447 0.272554 0.239816 0.115892 -0.374800 0.272016 0.119615 -0.137671 -0.182535 -0.094737 0.325806 -0.000443 0.003634 -0.139706 -0.100767 -0.005499 0.006581 -0.001570 0.00000 4.22475868e-01 -1.41491901e+00 -2.06354553e-02 3.55120937e+02 -1.09607241e+00 2.82775024e+02 -2.59520767e+00 -2.99342048e+00 8.14779577e+01 -0.0006 0.0003 0.0005 3.4935 7.8123 11.2020 21.9478 43.1237 78.8243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9395 43.0731 78.8238 83.3727 113.9615 153.4155 175.7621 193.5603 218.6569 232.7334 246.6613 273.3077 314.4697 371.0099 384.6311 399.0791 399.4699 429.0344 458.3778 471.6526 480.1511 483.7709 524.2691 539.1997 610.2678 616.2086 618.1045 631.1646 637.8184 641.1147 666.8020 692.9042 731.3906 743.3970 781.9859 784.3134 794.8773 796.4969 847.3483 851.3449 869.5576 889.8574 896.3577 927.9204 933.9995 978.3050 983.0071 989.5243 999.3656 1001.9969 1003.1007 1025.6088 1032.8345 1042.8419 1070.5937 1088.4902 1139.5119 1170.7718 1175.9525 1181.8845 1194.8525 1196.2887 1236.7065 1251.1687 1262.6435 1286.9216 1316.2365 1336.0729 1385.8947 1396.0357 1402.7515 1428.8099 1439.3734 1448.8777 1459.6880 1481.3634 1521.9603 1549.5003 1571.5741 1585.8108 1600.3064 1612.6176 1614.4175 1639.5888 3131.6800 3131.8427 3135.3278 3141.0609 3152.6817 3153.7599 3166.1312 3171.2916 3178.3156 3178.9167 3188.4277 3587.2097 3.7123 6.2797 6.5173 6.1340 4.8759 4.5773 6.8040 5.8054 4.7916 5.3669 6.6576 7.1523 6.7993 6.0461 1.4839 2.7467 3.0278 3.0106 5.1705 5.9541 5.4658 4.6524 10.1073 5.7824 7.1527 6.4235 4.1295 3.6079 5.0700 4.9816 6.1509 1.7498 6.2783 3.0159 1.9557 1.4412 3.1380 5.2437 1.3946 5.5840 1.4882 1.5033 1.6919 5.4049 1.5563 1.3783 1.4155 5.6480 4.0681 1.3882 1.3318 3.1121 2.0125 2.8531 4.4405 1.6000 1.3885 1.1743 1.0565 1.5571 1.1841 1.5288 2.6547 2.4321 1.8776 2.3347 1.8320 2.1791 8.1276 3.3204 9.5168 2.9443 2.3493 3.3925 4.2476 2.3415 4.7167 9.8008 7.2167 6.1324 7.3760 7.0623 6.0513 7.7621 1.0857 1.0914 1.0863 1.0886 1.0908 1.0938 1.0977 1.0950 1.0976 1.0985 1.0913 1.0660 0.0011 0.0069 0.0239 0.0251 0.0373 0.0635 0.1238 0.1281 0.1350 0.1713 0.2387 0.3148 0.3962 0.4903 0.1293 0.2577 0.2847 0.3265 0.6401 0.7804 0.7424 0.6415 1.6368 0.9905 1.5695 1.4371 0.9296 0.8468 1.2152 1.2064 1.6113 0.4950 1.9787 0.9820 0.7046 0.5224 1.1682 1.9600 0.5900 2.3845 0.6630 0.7014 0.8009 2.7419 0.7999 0.7772 0.8059 3.2583 2.3938 0.8212 0.7895 1.9287 1.2649 1.8281 2.9987 1.1169 1.0623 0.9484 0.8608 1.2815 0.9960 1.2891 2.3922 2.2432 1.7636 2.2782 1.8700 2.2918 9.1976 3.8127 11.0333 3.5414 2.8677 4.1960 5.3323 3.0274 6.4372 13.8642 10.5017 9.0862 11.1295 10.8208 9.2925 12.2941 6.2736 6.3069 6.2916 6.3279 6.3880 6.4098 6.4830 6.4883 6.5329 6.5404 6.5363 8.0821 0.0444 1.0442 0.0978 0.1264 0.7093 1.3044 5.1680 0.6891 0.7509 5.2080 1.6181 12.8921 0.6217 6.4999 104.0268 3.5071 34.3806 1.7160 4.3265 7.5408 1.7073 2.4058 3.7135 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