Gaussian 09 GINC-KIMIK2065 CBGUSER 000282081 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.20499999999987 0 1 AuxInfo=1/0/N:18,8,9,10,16,17,13,14,15,12,11,7,5,6,2,3,4,1/E:(2,3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:36SO1O1O1NNCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1s5;;s7;s7;s7;s2s5s7;s1;s12;s12;;s13s15;s14s15;s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s6;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12074.inp" -scrdir="/scratch/" chk=000282081.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 000282081 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 15 16 17 18 18 18 3 4 6 12 11 6 11 28 29 8 9 10 11 19 20 21 22 23 24 25 26 27 13 14 16 30 17 31 16 17 18 32 33 34 35 36 1.445 1.4462 1.7654 1.7226 1.2196 1.4108 1.4197 1.0295 1.0437 1.5341 1.5338 1.5337 1.5488 1.0982 1.0962 1.0963 1.0952 1.0986 1.0965 1.0943 1.097 1.0995 1.4004 1.3997 1.394 1.0976 1.3952 1.0968 1.4065 1.4052 1.4918 1.088 1.0887 1.0991 1.0985 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 6 6 11 1 1 5 8 8 8 9 9 10 7 7 7 19 19 20 7 7 7 22 22 23 7 7 7 25 25 26 2 2 5 1 1 13 12 12 16 12 12 17 16 16 17 13 13 15 14 14 15 15 15 15 34 34 35 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 6 12 6 12 12 11 28 28 5 29 29 9 10 11 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 5 7 7 13 14 14 16 30 30 17 31 31 17 18 18 15 32 32 15 33 33 34 35 36 35 36 36 120.6969 107.1694 108.6745 101.7751 110.4101 107.1307 119.2842 110.9881 120.3976 112.114 115.4253 112.6215 111.148 110.5626 107.4351 109.9852 110.1577 107.4523 111.528 112.3388 111.0253 107.168 107.2103 107.3028 112.813 110.5761 111.9654 106.3517 108.155 106.6346 111.5859 111.7346 111.2924 107.8381 107.8417 106.2974 118.6594 124.7951 116.3169 119.418 120.8856 119.683 120.4062 119.8277 119.7659 120.2351 120.4897 119.2688 119.5154 120.3149 120.1664 120.0009 119.8968 120.1006 120.1586 119.65 120.1915 112.4698 112.7827 110.4899 107.0628 106.8124 106.8731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 12 12 3 3 4 4 6 6 11 11 28 28 6 6 28 28 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 10 1 1 14 14 1 1 13 13 12 12 30 30 12 12 31 31 17 17 18 18 16 16 18 18 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 12 12 12 12 12 12 6 6 6 6 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 5 29 5 29 5 29 13 14 13 14 13 14 1 29 1 29 2 7 2 7 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 5 2 5 2 5 16 30 16 30 17 31 17 31 15 32 15 32 15 33 15 33 13 32 13 32 14 33 14 33 34 35 36 34 35 36 77.4357 -151.8056 -154.9603 -24.2017 -39.0462 91.7125 3.0574 -178.2781 -131.4278 47.2367 118.5405 -62.795 107.5831 -24.5899 -105.6442 122.1827 -12.823 172.405 -156.4426 28.7854 178.1216 57.78 -62.3812 -59.4323 -179.7739 60.0649 57.5398 -62.8018 177.037 -49.0332 69.923 -171.3187 -171.8126 -52.8564 65.9019 69.9286 -171.1152 -52.3569 -57.2078 -178.0294 63.3115 65.9157 -54.9059 -173.565 -174.1693 65.0091 -53.6499 -105.4248 68.9877 133.3694 -52.218 13.5642 -172.0233 178.5789 -1.3039 -0.1018 -179.9847 -178.5079 2.4142 0.1531 -178.9249 -0.1368 -179.6575 179.7462 0.2255 0.0346 179.9853 179.1237 -0.9256 0.3225 179.8423 -179.0079 0.5119 -0.2718 179.7777 179.0596 -0.8908 -147.0872 -25.8817 93.658 33.5868 154.7923 -85.6681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55046 LenC2= 10071 LenP2D= 32173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.96D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00074 0.00142 0.00304 0.00338 0.00399 0.00592 0.01186 0.01549 0.01631 0.01770 0.02045 0.02055 0.02080 0.02084 0.02132 0.02150 0.02384 0.02761 0.03373 0.04024 0.04663 0.05066 0.05269 0.05472 0.05550 0.05673 0.05707 0.05788 0.06140 0.06533 0.07028 0.07302 0.07546 0.10468 0.12209 0.12802 0.14836 0.15011 0.15666 0.15713 0.15854 0.15861 0.15949 0.15987 0.15996 0.16004 0.16007 0.16027 0.16067 0.16096 0.16157 0.16189 0.16279 0.16372 0.16967 0.17177 0.18957 0.20582 0.22045 0.22924 0.23443 0.24547 0.24968 0.25617 0.26423 0.27763 0.28870 0.29217 0.29890 0.31723 0.33346 0.33544 0.33743 0.33771 0.33844 0.33889 0.33941 0.33969 0.34042 0.34089 0.34102 0.34223 0.34245 0.34317 0.34702 0.34964 0.34975 0.35803 0.40743 0.41376 0.41893 0.43045 0.43480 0.45030 0.45287 0.46321 0.46916 0.48973 0.56874 0.93300 0.96282 RFO step: Lambda=-9.94709317D-09. 1 2 3 0.00330466 0.00002010 0.00000000 0.00001939 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.07888 3.08471 4.01607 3.58560 2.39356 2.62379 2.66961 1.92898 1.98951 2.94271 2.92923 2.94301 2.91399 2.08437 2.08905 2.08873 2.09196 2.08701 2.09254 2.08844 2.08903 2.08441 2.65330 2.65557 2.67210 2.06948 2.66544 2.06797 2.68230 2.68742 2.86743 2.07121 2.07139 2.08813 2.08455 2.09142 2.13829 1.83437 1.84786 1.84675 1.90149 1.88216 2.15025 2.00468 2.12819 1.94122 1.69626 1.84500 1.91606 1.91029 1.86378 1.91876 1.98261 1.87040 1.92545 1.94413 1.91244 1.88846 1.89976 1.89270 1.95752 1.90370 1.96060 1.86635 1.90848 1.86235 1.91347 1.94438 1.92628 1.88892 1.89846 1.89132 2.07052 2.15493 2.05726 2.05860 2.07182 2.15196 2.05595 2.09748 2.12908 2.05580 2.10962 2.11772 2.07214 2.11033 2.10055 2.11453 2.08235 2.08626 2.11598 2.08045 2.08676 1.94455 1.94980 1.93433 1.88651 1.86817 1.87703 1.43274 -2.93085 -2.56539 -0.64579 -0.53269 1.38690 -0.23125 2.86858 -2.56143 0.53840 1.72509 -1.45827 1.60064 -0.22149 -1.55259 2.90847 0.00264 3.11201 -3.12651 -0.01714 3.12270 1.02509 -1.06920 -1.05297 3.13261 1.03833 0.96618 -1.13143 3.05747 -1.02557 1.03856 3.09961 -3.12797 -1.06384 0.99721 1.05963 3.12376 -1.09837 -1.03319 -3.12359 1.05768 1.07270 -1.01771 -3.11963 -3.04810 1.14468 -0.95724 -0.99645 2.17904 -3.11119 0.06430 1.04923 -2.05846 3.10165 -0.00122 0.00389 -3.09899 -3.09882 0.03301 -0.00137 3.13046 -0.00297 -3.13374 3.09916 -0.03161 -0.00214 3.13921 -3.13392 0.00742 -0.00031 3.13043 -3.12214 0.00860 0.00294 -3.13840 3.12489 -0.01646 -2.33915 -0.22712 1.86578 0.82252 2.93455 -1.25573 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 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 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -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 0.00000 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 0.00004 -0.00001 -0.00010 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 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-0.00005 -0.00007 -0.00005 -0.00003 -0.00005 -0.00003 0.00033 0.00031 0.00034 0.00033 0.00031 0.00034 0.00035 0.00033 0.00036 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00054 -0.00053 -0.00054 -0.00053 -0.00051 -0.00050 0.00008 0.00027 0.00005 0.00024 -0.00010 -0.00011 -0.00007 -0.00008 0.00009 0.00003 -0.00010 -0.00016 -0.00005 -0.00007 -0.00004 -0.00006 -0.00020 -0.00014 -0.00069 -0.00064 0.00018 0.00020 0.00068 0.00070 0.01311 0.01282 0.01331 0.01261 0.01231 0.01281 3.07886 3.08475 4.01599 3.58545 2.39356 2.62382 2.66960 1.92897 1.98951 2.94270 2.92925 2.94300 2.91402 2.08438 2.08905 2.08873 2.09197 2.08702 2.09253 2.08845 2.08903 2.08441 2.65325 2.65565 2.67219 2.06947 2.66534 2.06797 2.68221 2.68752 2.86744 2.07119 2.07141 2.08823 2.08449 2.09137 2.13829 1.83460 1.84792 1.84657 1.90148 1.88204 2.15023 2.00468 2.12821 1.94137 1.69602 1.84499 1.91605 1.91031 1.86381 1.91874 1.98259 1.87040 1.92547 1.94412 1.91242 1.88847 1.89976 1.89270 1.95754 1.90369 1.96058 1.86633 1.90847 1.86238 1.91347 1.94436 1.92629 1.88893 1.89847 1.89132 2.07052 2.15497 2.05721 2.05863 2.07180 2.15195 2.05595 2.09752 2.12903 2.05581 2.10955 2.11779 2.07213 2.11049 2.10041 2.11454 2.08232 2.08628 2.11599 2.08044 2.08675 1.94440 1.94978 1.93450 1.88638 1.86801 1.87734 1.43372 -2.92995 -2.56437 -0.64486 -0.53184 1.38768 -0.23220 2.86765 -2.56242 0.53743 1.72438 -1.45895 1.60032 -0.22159 -1.55305 2.90823 0.00259 3.11196 -3.12640 -0.01704 3.12266 1.02504 -1.06923 -1.05302 3.13254 1.03828 0.96614 -1.13148 3.05744 -1.02524 1.03887 3.09995 -3.12765 -1.06353 0.99755 1.05998 3.12410 -1.09801 -1.03318 -3.12357 1.05770 1.07269 -1.01771 -3.11962 -3.04813 1.14465 -0.95726 -0.99699 2.17851 -3.11173 0.06377 1.04872 -2.05896 3.10173 -0.00095 0.00394 -3.09874 -3.09892 0.03291 -0.00144 3.13039 -0.00289 -3.13371 3.09905 -0.03177 -0.00218 3.13914 -3.13397 0.00736 -0.00051 3.13029 -3.12283 0.00797 0.00312 -3.13820 3.12556 -0.01576 -2.32604 -0.21431 1.87909 0.83513 2.94687 -1.24293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.024251 0.003305 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.310155e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 15 16 17 18 18 18 3 4 6 12 11 6 11 28 29 8 9 10 11 19 20 21 22 23 24 25 26 27 13 14 16 30 17 31 16 17 18 32 33 34 35 36 1.6293 1.6324 2.1252 1.8974 1.2666 1.3884 1.4127 1.0208 1.0528 1.5572 1.5501 1.5574 1.542 1.103 1.1055 1.1053 1.107 1.1044 1.1073 1.1052 1.1055 1.103 1.4041 1.4053 1.414 1.0951 1.4105 1.0943 1.4194 1.4221 1.5174 1.096 1.0961 1.105 1.1031 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 6 6 11 1 1 5 8 8 8 9 9 10 7 7 7 19 19 20 7 7 7 22 22 23 7 7 7 25 25 26 2 2 5 1 1 13 12 12 16 12 12 17 16 16 17 13 13 15 14 14 15 15 15 15 34 34 35 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 6 12 6 12 12 11 28 28 5 29 29 9 10 11 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 5 7 7 13 14 14 16 30 30 17 31 31 17 18 18 15 32 32 15 33 33 34 35 36 35 36 36 122.5152 105.1016 105.8744 105.8112 108.9472 107.8399 123.2002 114.8598 121.9365 111.2239 97.1886 105.7107 109.782 109.4518 106.7864 109.9366 113.5951 107.166 110.3204 111.3904 109.5747 108.201 108.8481 108.4439 112.1579 109.0738 112.3341 106.9338 109.3478 106.7046 109.6339 111.4045 110.3677 108.2273 108.774 108.3647 118.6319 123.4683 117.8721 117.9488 118.7066 123.2982 117.7974 120.1767 121.9872 117.7886 120.8724 121.3366 118.725 120.9127 120.3525 121.1538 119.3096 119.5338 121.2365 119.2011 119.5624 111.4148 111.7155 110.8292 108.0891 107.0384 107.5457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 12 12 3 3 4 4 6 6 11 11 28 28 6 6 28 28 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 10 1 1 14 14 1 1 13 13 12 12 30 30 12 12 31 31 17 17 18 18 16 16 18 18 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 12 12 12 12 12 12 6 6 6 6 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 5 29 5 29 5 29 13 14 13 14 13 14 1 29 1 29 2 7 2 7 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 5 2 5 2 5 16 30 16 30 17 31 17 31 15 32 15 32 15 33 15 33 13 32 13 32 14 33 14 33 34 35 36 34 35 82.0899 -167.9256 -146.9858 -37.0013 -30.521 79.4635 -13.2495 164.3574 -146.7589 30.848 98.8406 -83.5525 91.7097 -12.6904 -88.9568 166.6431 0.1513 178.3053 -179.1361 -0.9821 178.9173 58.7335 -61.2604 -60.3306 179.4856 59.4917 55.3578 -64.826 175.1801 -58.7609 59.5054 177.5949 -179.2197 -60.9534 57.1361 60.7122 178.9785 -62.932 -59.1972 -178.9685 60.6004 61.4609 -58.3104 -178.7415 -174.6434 65.5853 -54.8458 -57.0923 124.8501 -178.2582 3.6842 60.1167 -117.941 177.7116 -0.0701 0.2229 -177.5589 -177.5494 1.8916 -0.0786 179.3623 -0.1704 -179.55 177.5686 -1.811 -0.1224 179.8635 -179.5606 0.4253 -0.0178 179.3605 -178.8854 0.4929 0.1687 -179.8171 179.0428 -0.943 -134.0237 -13.0132 106.9011 47.1271 168.1376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.20499999999987 AuxInfo=1/0/N:18,8,9,10,16,17,13,14,15,12,11,7,5,6,2,3,4,1/E:(2,3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:36SO1O1O1NNCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1s5;;s7;s7;s7;s2s5s7;s1;s12;s12;;s13s15;s14s15;s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s6;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.732315 0.000000 1.445002 4.861703 0.000000 1.446240 4.249208 2.512635 0.000000 2.642434 2.272449 3.200723 3.712527 0.000000 1.765427 2.711660 2.590538 2.500084 1.410835 0.000000 4.932315 2.458097 5.517387 5.953251 2.522714 3.827327 0.000000 5.019020 3.352498 5.398921 6.218862 3.063392 4.395207 1.534117 0.000000 5.587490 3.570510 5.920717 6.651077 2.962124 4.246206 1.533829 2.530617 0.000000 6.037475 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1.266619 4.692596 4.752645 1.412697 2.464054 1.542017 2.487915 2.587287 2.494151 0.000000 1.897419 3.615536 2.818850 2.876830 3.347901 3.253838 4.515852 4.363441 4.996422 5.879384 3.560082 0.000000 2.840571 4.471614 3.035969 4.079896 3.848705 4.084636 4.642547 4.317525 4.779657 6.152159 4.093446 1.404067 0.000000 2.852442 3.415732 4.099246 3.203188 4.027626 3.929710 4.771412 4.362104 5.612520 5.947737 3.803226 1.405266 2.472371 0.000000 4.699881 4.919818 5.366026 5.442016 5.370921 5.757180 5.227752 4.206535 5.809231 6.531510 4.953884 2.803245 2.467959 2.468258 0.000000 4.157237 5.043807 4.434468 5.221525 4.857378 5.285431 4.992956 4.223448 5.214758 6.464012 4.754348 2.413003 1.414015 2.836005 1.419410 0.000000 4.161989 4.148092 5.209033 4.573187 4.997978 5.166043 5.113242 4.271257 5.980590 6.273797 4.510072 2.410895 2.834653 1.410488 1.422122 2.444879 0.000000 6.216734 6.074809 6.829138 6.903329 6.714613 7.210695 6.152518 4.869557 6.730837 7.339025 6.137783 4.320491 3.859631 3.854235 1.517378 2.555405 2.550631 0.000000 5.568659 2.668702 6.566391 6.446126 3.983875 4.976219 2.198743 1.103000 3.505692 2.787238 2.684095 4.440173 4.651465 4.092047 4.127310 4.486643 3.913738 4.722769 0.000000 4.916318 3.324227 5.543186 6.120166 3.593089 4.679994 2.214205 1.105477 2.793540 3.519166 2.780978 3.637588 3.359260 3.777897 3.294309 3.158664 3.598693 4.034156 1.788970 0.000000 6.465293 3.994128 7.106411 7.628309 4.519315 5.777319 2.190880 1.105309 2.786455 2.769829 3.458129 5.361706 5.139523 5.372737 4.857998 4.868431 5.114592 5.253795 1.796118 1.793584 0.000000 4.832579 4.087020 4.865593 6.350938 2.815403 4.091375 2.218699 2.804150 1.107019 3.526973 2.883028 4.399723 3.953765 5.205839 5.225914 4.425063 5.561658 6.195459 3.816689 2.600283 3.150775 0.000000 6.385315 4.626682 6.581871 7.796205 3.925929 5.307747 2.177452 2.761926 1.104400 2.777126 3.525272 5.874811 5.514559 6.420211 6.282727 5.730578 6.599421 7.000193 3.778449 3.113740 2.547582 1.776904 0.000000 5.504597 4.118058 5.649699 6.872101 2.797189 4.071801 2.221132 3.526306 1.107324 2.797245 2.902917 5.529949 5.424599 6.237173 6.718513 6.057312 6.787601 7.735709 4.383409 3.832904 3.798438 1.806626 1.774513 0.000000 7.155119 4.016396 7.856652 8.209757 4.482851 5.732561 2.191668 2.768279 2.792074 1.105154 3.462739 6.650880 6.751247 6.719798 6.963070 6.898100 6.870045 7.592595 3.121373 3.787672 2.535108 3.809725 2.567712 3.139397 0.000000 6.361960 3.380051 7.082002 7.313285 3.513508 4.586435 2.214517 3.519182 2.793544 1.105467 2.795198 6.331471 6.668753 6.523745 7.347683 7.165032 7.033066 8.267489 3.811655 4.389956 3.786298 3.826160 3.130705 2.590099 1.791004 0.000000 6.366026 2.702875 7.380777 7.133077 3.938011 4.919338 2.199506 2.790239 3.507932 1.103024 2.688537 5.953912 6.411609 5.771826 6.508492 6.664657 6.060807 7.273067 2.580060 3.812001 3.128442 4.382848 3.791107 3.812529 1.795180 1.790829 0.000000 3.377555 3.234782 3.576324 4.753735 1.020772 2.039956 2.719400 3.864469 2.418586 3.792638 2.136191 3.825304 4.002492 4.721383 5.758755 5.027695 5.609980 7.064870 4.483321 3.788215 4.633231 2.262133 3.504551 2.201997 4.576157 3.661975 4.418905 0.000000 2.486944 2.276781 3.737496 2.869982 1.956480 1.052801 3.986420 4.824847 4.695950 4.669685 2.464778 3.423303 4.496314 3.717103 5.790738 5.573521 4.971582 7.208576 4.789245 4.847385 5.868664 4.726015 5.759987 4.638416 5.742334 4.584223 4.627816 2.851781 0.000000 2.935890 5.046378 2.532958 4.357392 3.906078 4.129829 4.937777 4.840612 4.743462 6.476091 4.452208 2.171755 1.095120 3.453841 3.469464 2.199844 3.928948 4.752868 5.355438 3.902435 5.591055 3.784296 5.485423 5.255906 7.052528 6.870046 6.887695 3.803219 4.763564 0.000000 2.968350 3.267850 4.456303 2.810030 4.198864 3.852669 5.125400 4.885007 6.121097 6.104991 3.953547 2.179565 3.458100 1.094322 3.465221 3.930209 2.189174 4.738505 4.453920 4.503996 5.938086 5.855468 6.984511 6.635869 6.972271 6.596522 5.780994 5.037355 3.377191 4.346278 0.000000 5.012237 5.927021 5.006655 6.174592 5.550001 6.091415 5.491584 4.664995 5.470220 6.976890 5.488289 3.408505 2.172116 3.932013 2.179396 1.096036 3.439391 2.761273 5.081438 3.561472 5.109306 4.588198 5.831762 6.343205 7.276939 7.691111 7.288655 5.549283 6.486339 2.530990 5.026187 0.000000 5.019852 4.521791 6.193535 5.182148 5.764353 5.904562 5.679134 4.735292 6.715547 6.654518 5.103780 3.406212 3.930781 2.167849 2.182223 3.439255 1.096131 2.752853 4.147897 4.233641 5.513654 6.417043 7.278428 7.539340 7.222743 7.465330 6.275127 6.462651 5.546448 5.024972 2.514490 4.346865 0.000000 6.713850 5.923221 7.494901 7.340801 6.889550 7.464124 6.012373 4.609038 6.764330 7.019026 6.102097 4.838977 4.566837 4.159349 2.178947 3.362298 2.795195 1.104989 4.281832 3.976591 4.902606 6.396117 6.957118 7.799145 7.207823 8.013916 6.839327 7.313718 7.349570 5.513899 4.902676 3.648898 2.662910 0.000000 6.710295 6.647717 7.106913 7.578077 7.038613 7.658650 6.330777 5.023833 6.687746 7.560709 6.519139 4.843617 4.082689 4.643507 2.181256 2.673738 3.465449 1.103096 5.081805 4.124105 5.234369 6.078698 6.830947 7.722127 7.695625 8.493137 7.630486 7.241680 7.782958 4.794855 5.613240 2.427837 3.811707 1.787387 0.000000 6.669053 6.860711 7.274814 7.168618 7.533515 7.882631 7.166689 5.923053 7.767722 8.351301 7.022549 4.816326 4.437572 4.255515 2.172917 3.202433 2.950209 1.106730 5.704876 5.092876 6.343771 7.197033 8.079996 8.745873 8.647795 9.263806 8.228885 7.921863 7.839360 5.321586 5.052249 3.393274 2.960861 1.778346 1.782625 0.000000 0.3944586 0.3397294 0.2265605 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= 216 216 217 218 218 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55046 LenC2= 10000 LenP2D= 31757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.47D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 215 215 215 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1199.24653492135 -1199.05608400943 0.190450911926 -1199.70689502273 -0.650811013302 -1199.74007382464 -0.033178801908 -1199.93255201482 -0.192478190187 -1199.95085656703 -0.018304552204 -1199.95473899184 -0.003882424814 -1199.95519200691 -0.000453015068 -1199.95522286533 -0.000030858417 -1199.95522769845 -0.000004833128 -1199.95528358162 -0.000055883171 -1199.95528421569 -0.000000634065 -1199.95528400131 0.000000214378 -1199.95528436820 -0.000000366887 -1199.95528437400 -0.000000005803 -1199.95528437496 -0.000000000957 -1199.95528437509 -0.000000000128 -1199.95528437507 0.000000000015 -1199.95528437512 -0.000000000052 -1199.95528438 19 1.196985569760e+03 -5.992659249761e+03 2.007464760987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07601804e+00 2.75046786e+00 4.96899276e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.060073980 0.084423215 -0.036845370 0.021757299 0.004227045 -0.060146123 -0.001222094 -0.060955898 0.172863820 0.086753067 -0.098397269 -0.137526116 -0.023872947 -0.009608406 0.004913524 -0.038246571 0.008539797 -0.010072099 0.001558164 -0.005961829 -0.006258247 0.005059906 0.004406601 0.005948626 -0.007097710 -0.000442301 0.002786559 0.002603722 0.003146958 -0.006756299 -0.013917856 -0.003293724 0.054524860 0.016159105 0.061825202 0.004232611 -0.001457842 -0.011199014 0.016259940 -0.002598098 -0.009235851 -0.017046894 0.000699805 0.006858125 0.002108334 0.001067714 0.000741421 -0.000902107 0.000031755 -0.000880654 -0.001407008 0.005066232 0.012437110 -0.000105709 0.003828086 0.001469984 -0.002844107 0.001475501 -0.004440671 0.003662748 -0.005228553 0.004190618 0.001103045 0.001668049 -0.003982877 0.006221302 -0.001708514 0.004400745 0.001258108 -0.001903243 -0.003678189 -0.004307882 -0.003897117 0.004161527 0.005232708 -0.003093321 -0.003408528 -0.002840710 0.002717483 0.000554312 -0.000276072 0.002854713 0.007510165 -0.000673268 0.008445360 0.001180890 0.006545115 -0.000902194 -0.000780431 -0.001905167 0.000514672 -0.000322300 0.001721531 0.001210244 0.002264397 0.004142889 -0.000190160 0.002346434 -0.003426926 -0.001514018 0.001028445 -0.003298961 -0.000206085 0.000194101 0.003952386 0.003659426 0.000680850 -0.000839042 0.172863820 0.030032483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1200.04121655859 -1200.04143416147 -0.000217602882 -1200.04143245233 0.000001709140 -1200.04141364319 0.000018809148 -1200.04141060133 0.000003041858 -1200.04141431938 -0.000003718052 -1200.04141426190 0.000000057480 -1200.04141438489 -0.000000122990 -1200.04141441157 -0.000000026686 -1200.04141441228 -0.000000000707 -1200.04141441250 -0.000000000217 -1200.04141441253 -0.000000000035 -1200.04141441254 -0.000000000005 -1200.04141441 13 1.195081509011e+03 -5.876053029761e+03 1.950720003910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.273509 -18.767582 -18.765525 -18.763951 -14.089626 -14.069436 -10.026717 -9.960516 -9.951064 -9.945151 -9.938826 -9.937906 -9.931973 -9.930319 -9.915289 -9.912000 -9.902903 -9.901428 -7.866153 -5.886566 -5.884287 -5.882253 -0.993573 -0.960755 -0.926823 -0.875527 -0.810836 -0.777681 -0.736361 -0.730616 -0.704702 -0.662032 -0.643612 -0.635005 -0.610284 -0.596535 -0.577827 -0.547060 -0.540720 -0.495654 -0.474963 -0.451383 -0.445232 -0.444155 -0.428101 -0.416598 -0.408880 -0.405854 -0.403120 -0.394150 -0.388594 -0.388277 -0.382732 -0.363777 -0.360554 -0.351111 -0.344499 -0.340117 -0.339614 -0.336997 -0.325943 -0.315766 -0.312663 -0.292107 -0.277492 -0.254674 -0.250573 -0.243161 -0.238931 -0.237188 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1.046308 1.054172 1.071829 1.090381 1.094050 1.105913 1.131656 1.146522 1.154219 1.195879 1.204470 1.233741 1.258984 1.266142 1.313433 1.329940 1.362866 1.395186 1.435233 1.463009 1.576289 1.740343 5.088550 5.119424 5.123031 7.372626 22.282143 22.403495 22.509081 22.552573 22.562074 22.593470 22.617944 22.629836 22.634376 22.654717 22.678524 22.756567 31.382856 31.463188 41.416791 41.440138 41.559165 191.609131 121.097722 29.117022 29.119191 29.119063 22.045006 22.048698 15.956311 15.953347 15.959886 15.956709 15.954543 15.954504 15.955013 15.954899 15.956141 15.955906 15.956516 15.956333 18.404865 17.466224 17.472731 17.476877 2.264014 2.613937 2.417462 2.859747 1.523067 1.570674 1.749301 1.738045 1.622835 1.867052 1.374487 1.338641 2.208887 1.793903 1.463659 1.452976 1.572734 1.523234 1.559584 1.370580 1.532343 1.351110 1.528533 1.241911 1.182289 1.578234 1.177969 0.933152 1.715628 2.437219 1.563779 1.146707 1.229840 1.212225 1.247806 1.078222 1.547685 1.366634 1.357172 1.365028 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.27351 -18.76758 -18.76552 -18.76395 -14.08963 -14.06944 -10.02672 -9.96052 -9.95106 -9.94515 -9.93883 -9.93791 -9.93197 -9.93032 -9.91529 -9.91200 -9.90290 -9.90143 -7.86615 -5.88657 -5.88429 -5.88225 -0.99357 -0.96076 -0.92682 -0.87553 -0.81084 -0.77768 -0.73636 -0.73062 -0.70470 -0.66203 -0.64361 -0.63500 -0.61028 -0.59653 -0.57783 -0.54706 -0.54072 -0.49565 -0.47496 -0.45138 -0.44523 -0.44416 -0.42810 -0.41660 -0.40888 -0.40585 -0.40312 -0.39415 -0.38859 -0.38828 -0.38273 -0.36378 -0.36055 -0.35111 -0.34450 -0.34012 -0.33961 -0.33700 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74111 1.22726 0.97901 1.00431 1.15260 0.61094 1.79806 1.79628 1.79566 0.21012 0.20946 0.20831 0.69883 0.68900 0.69327 0.53961 0.44388 0.27263 1.13252 0.85915 0.97220 0.87035 1.06149 1.27632 1.03750 0.34881 0.45911 0.24975 1.13287 0.85890 0.98087 1.01559 1.19751 1.19026 0.86928 0.49565 0.47853 0.31639 1.13289 0.85889 0.98232 1.01672 1.08650 1.18516 0.97825 0.42907 0.47545 0.38233 1.15924 0.83103 0.83580 0.72374 1.07303 0.95851 1.04388 0.35216 0.13902 0.27515 1.16018 0.82996 0.90724 0.92330 0.81494 1.00691 0.96730 0.23087 0.31921 0.14646 1.17438 0.81402 0.72806 0.49192 0.85908 0.85127 0.85903 0.02587 0.04127 -0.02079 1.17426 0.81426 0.72407 0.71553 0.90005 0.86373 0.93887 0.16930 0.15604 0.23942 1.17424 0.81426 0.72144 0.72514 0.91461 0.92236 0.87303 0.20875 0.24538 0.14255 1.17426 0.81428 0.72551 0.70552 0.87689 0.91800 0.90649 0.16366 0.21929 0.18501 1.17461 0.81390 0.79390 0.27420 0.78023 0.84540 0.82920 0.12816 0.03649 0.07927 1.17446 0.81387 0.74613 0.61516 0.83191 0.79229 0.94173 0.23943 -0.00807 -0.01776 1.17440 0.81403 0.75531 0.54139 0.77348 0.90809 0.92854 0.22161 0.03842 0.09023 1.17439 0.81402 0.75746 0.53343 0.76546 0.89735 0.94712 0.16504 0.01091 0.14559 1.17446 0.81404 0.76254 0.39067 0.76002 0.88687 0.91211 0.16120 -0.08909 -0.22365 1.17440 0.81405 0.75231 0.55740 0.78599 0.89126 0.93128 0.22016 0.10715 0.16860 1.17440 0.81406 0.75308 0.55773 0.78913 0.89545 0.92555 0.22677 0.10534 0.09993 1.17419 0.81433 0.72323 0.73538 0.92340 0.87514 0.93659 0.22151 0.15013 0.24777 0.50808 0.24374 0.51035 0.25933 0.51009 0.27842 0.50987 0.26967 0.50863 0.25526 0.51029 0.27467 0.50990 0.27457 0.51046 0.27256 0.50811 0.24123 0.48943 0.14605 0.48573 0.20577 0.50645 0.20153 0.50772 0.21234 0.51464 0.23981 0.51390 0.24136 0.50769 0.25915 0.51052 0.26208 0.50553 0.25020 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 S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.929660 -0.267201 -0.535849 -0.527574 -0.391554 -0.306357 0.175882 -0.695543 -0.741760 -0.688918 0.244649 -0.129165 -0.245508 -0.210773 0.450823 -0.402592 -0.341429 -0.801667 0.248185 0.230320 0.211498 0.220460 0.236110 0.215041 0.215527 0.216984 0.250657 0.364518 0.308497 0.292021 0.279945 0.245547 0.244739 0.233163 0.227400 0.244264 0.00000 -1.14378020e+00 3.21217689e+00 8.61521707e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9072 8.1645 2.1898 8.9390 -105.3180 -133.8585 -117.7247 13.1598 -2.8325 3.1136 13.6491 -14.8914 1.2423 13.1598 -2.8325 3.1136 -20.2643 173.8929 10.0859 -12.6365 57.0003 6.4634 11.5157 37.2861 -5.7147 -1.5765 -3212.1136 -3045.4395 -895.0796 115.3319 -224.6042 175.4427 -66.7185 -213.4496 -66.7837 -991.8150 -699.5017 -644.5980 -47.4738 -49.8676 63.7467 0 -1200.0414144 5.889E-9 8.999E-6 10.1477818,-11.0714247,0.9236428,9.783984,-2.1059183,2.3148837 C01 [X(C12H18N2O3S1)] -1.1437802 3.2121769 0.8615217 @ -0.000003659 0.000009839 0.000013930 0.000012183 -0.000003872 -0.000019358 0.000006100 0.000001804 -0.000005335 -0.000008384 -0.000001188 -0.000001536 -0.000013002 0.000033170 -0.000001030 0.000013170 -0.000016946 -0.000010190 -0.000001825 0.000001303 -0.000002164 -0.000002617 0.000003255 -0.000001588 -0.000005614 0.000000787 -0.000004916 0.000003367 -0.000000050 -0.000007860 0.000000461 -0.000015179 0.000011838 -0.000010054 -0.000017284 0.000013856 -0.000011154 -0.000017840 -0.000003986 0.000022640 0.000017374 -0.000004550 -0.000011226 0.000002797 0.000035825 0.000008316 0.000013648 -0.000002389 -0.000004986 -0.000017059 -0.000006531 -0.000011964 0.000011036 0.000017760 0.000004328 0.000001343 -0.000001849 0.000001158 -0.000001439 0.000001907 -0.000001105 -0.000001846 -0.000001307 -0.000003983 0.000000129 0.000000052 -0.000002168 0.000000481 -0.000004981 0.000001773 -0.000003342 -0.000008723 0.000001025 0.000004005 -0.000003857 0.000002508 0.000000143 -0.000006956 0.000003669 0.000002262 -0.000005197 -0.000001544 -0.000003238 -0.000006223 0.000010782 0.000005800 -0.000004753 -0.000002522 -0.000000315 0.000002874 0.000000105 0.000001053 0.000003705 -0.000008999 -0.000001689 0.000002142 0.000002205 0.000001673 0.000002531 0.000006497 -0.000000226 0.000006629 -0.000002380 -0.000008947 0.000003024 0.000006897 -0.000001440 -0.000000793 252.20499999999987 AuxInfo=1/0/N:18,16,17,13,14,15,12,3,4,1;8,9,10,11,7,6,5,2/E:(2,3)(4,5)(8,9);(1,2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3;4.3,6.2,8.1/rA:36S3O1O1O1NN2CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;;s7;s7;s7;s2s5s7;s1;s12;s12;;s13s15;s14s15;s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s6;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000282081 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.20499999999987 0 1 AuxInfo=1/0/N:18,16,17,13,14,15,12,3,4,1;8,9,10,11,7,6,5,2/E:(2,3)(4,5)(8,9);(1,2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3;4.3,6.2,8.1/rA:36S3O1O1O1NN2CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;;s7;s7;s7;s2s5s7;s1;s12;s12;;s13s15;s14s15;s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s6;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13655.inp" -scrdir="/scratch/" chk=000282081-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 000282081 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000347 0.000075 0.103217 0.028823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.933476e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1530.2101022377 224 516 224 72 72 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 36 36 36 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 0 252.20499999999987 AuxInfo=1/0/N:18,16,17,13,14,15,12,3,4,1;8,9,10,11,7,6,5,2/E:(2,3)(4,5)(8,9);(1,2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3;4.3,6.2,8.1/rA:36S3O1O1O1NN2CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;;s7;s7;s7;s2s5s7;s1;s12;s12;;s13s15;s14s15;s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s6;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.864835 0.000000 1.629273 5.145137 0.000000 1.632360 4.460368 2.859770 0.000000 2.929292 2.305402 3.592472 4.122139 0.000000 2.125214 2.780358 2.995878 3.011906 1.388450 0.000000 5.023519 2.477169 5.713089 6.186574 2.531864 3.840355 0.000000 5.424356 2.977404 6.180683 6.538344 3.597786 4.777998 1.557213 0.000000 5.342614 3.784149 5.588554 6.742504 2.829414 4.206967 1.550080 2.541955 0.000000 6.231691 3.009120 7.030666 7.209888 3.549906 4.722295 1.557373 2.542746 2.544493 0.000000 3.748936 1.266619 4.692596 4.752644 1.412697 2.464055 1.542017 2.487914 2.587287 2.494151 0.000000 1.897419 3.615535 2.818850 2.876830 3.347901 3.253838 4.515852 4.363441 4.996422 5.879384 3.560082 0.000000 2.840570 4.471614 3.035969 4.079895 3.848705 4.084636 4.642547 4.317525 4.779657 6.152159 4.093445 1.404067 0.000000 2.852443 3.415731 4.099247 3.203188 4.027626 3.929710 4.771411 4.362103 5.612519 5.947736 3.803225 1.405266 2.472371 0.000000 4.699881 4.919818 5.366027 5.442016 5.370922 5.757181 5.227752 4.206535 5.809231 6.531511 4.953884 2.803245 2.467959 2.468259 0.000000 4.157237 5.043806 4.434469 5.221525 4.857378 5.285432 4.992956 4.223448 5.214758 6.464012 4.754348 2.413004 1.414016 2.836006 1.419410 0.000000 4.161989 4.148091 5.209034 4.573187 4.997978 5.166044 5.113242 4.271257 5.980590 6.273797 4.510072 2.410894 2.834654 1.410488 1.422122 2.444879 0.000000 6.216733 6.074809 6.829138 6.903329 6.714613 7.210695 6.152517 4.869557 6.730837 7.339025 6.137782 4.320491 3.859630 3.854235 1.517378 2.555404 2.550631 0.000000 5.568659 2.668702 6.566391 6.446125 3.983875 4.976219 2.198742 1.103001 3.505692 2.787238 2.684094 4.440172 4.651465 4.092046 4.127310 4.486642 3.913739 4.722769 0.000000 4.916318 3.324227 5.543187 6.120166 3.593089 4.679994 2.214205 1.105477 2.793540 3.519167 2.780978 3.637588 3.359260 3.777897 3.294310 3.158664 3.598694 4.034156 1.788971 0.000000 6.465293 3.994128 7.106411 7.628309 4.519315 5.777320 2.190880 1.105309 2.786456 2.769829 3.458129 5.361706 5.139523 5.372736 4.857998 4.868430 5.114592 5.253794 1.796117 1.793584 0.000000 4.832579 4.087020 4.865593 6.350937 2.815403 4.091375 2.218700 2.804149 1.107019 3.526973 2.883028 4.399723 3.953765 5.205838 5.225914 4.425062 5.561658 6.195458 3.816689 2.600282 3.150776 0.000000 6.385316 4.626682 6.581872 7.796205 3.925930 5.307748 2.177453 2.761926 1.104401 2.777127 3.525273 5.874812 5.514560 6.420211 6.282727 5.730578 6.599421 7.000193 3.778449 3.113740 2.547583 1.776905 0.000000 5.504597 4.118058 5.649700 6.872100 2.797189 4.071802 2.221133 3.526306 1.107324 2.797245 2.902917 5.529949 5.424599 6.237172 6.718513 6.057311 6.787601 7.735709 4.383408 3.832904 3.798438 1.806626 1.774514 0.000000 7.155120 4.016397 7.856653 8.209757 4.482851 5.732561 2.191668 2.768279 2.792074 1.105154 3.462739 6.650881 6.751248 6.719797 6.963071 6.898100 6.870046 7.592595 3.121373 3.787672 2.535109 3.809725 2.567712 3.139397 0.000000 6.361960 3.380051 7.082002 7.313285 3.513507 4.586435 2.214517 3.519181 2.793545 1.105467 2.795198 6.331471 6.668753 6.523744 7.347683 7.165031 7.033065 8.267489 3.811654 4.389956 3.786299 3.826160 3.130706 2.590099 1.791004 0.000000 6.366026 2.702876 7.380777 7.133077 3.938011 4.919339 2.199506 2.790239 3.507932 1.103024 2.688537 5.953912 6.411609 5.771826 6.508493 6.664657 6.060808 7.273067 2.580060 3.812001 3.128443 4.382849 3.791108 3.812529 1.795180 1.790829 0.000000 3.377555 3.234782 3.576324 4.753735 1.020772 2.039957 2.719401 3.864468 2.418585 3.792639 2.136191 3.825304 4.002492 4.721383 5.758756 5.027695 5.609980 7.064870 4.483321 3.788215 4.633231 2.262132 3.504552 2.201997 4.576157 3.661975 4.418905 0.000000 2.486944 2.276781 3.737496 2.869982 1.956479 1.052801 3.986420 4.824846 4.695949 4.669685 2.464777 3.423303 4.496314 3.717103 5.790738 5.573521 4.971582 7.208576 4.789244 4.847385 5.868664 4.726014 5.759988 4.638415 5.742334 4.584223 4.627816 2.851781 0.000000 2.935890 5.046378 2.532959 4.357391 3.906079 4.129830 4.937777 4.840612 4.743461 6.476092 4.452208 2.171756 1.095120 3.453841 3.469464 2.199844 3.928948 4.752868 5.355438 3.902435 5.591055 3.784295 5.485424 5.255906 7.052528 6.870047 6.887696 3.803219 4.763564 0.000000 2.968351 3.267850 4.456303 2.810031 4.198864 3.852669 5.125399 4.885007 6.121097 6.104991 3.953546 2.179564 3.458100 1.094322 3.465221 3.930209 2.189174 4.738505 4.453919 4.503996 5.938085 5.855468 6.984511 6.635869 6.972270 6.596521 5.780994 5.037355 3.377191 4.346278 0.000000 5.012236 5.927021 5.006655 6.174592 5.550002 6.091416 5.491584 4.664995 5.470219 6.976890 5.488289 3.408504 2.172116 3.932012 2.179395 1.096035 3.439391 2.761272 5.081438 3.561472 5.109306 4.588198 5.831762 6.343205 7.276939 7.691111 7.288655 5.549283 6.486338 2.530990 5.026186 0.000000 5.019852 4.521791 6.193535 5.182149 5.764353 5.904562 5.679134 4.735293 6.715547 6.654519 5.103780 3.406211 3.930781 2.167850 2.182223 3.439255 1.096131 2.752853 4.147897 4.233642 5.513653 6.417043 7.278429 7.539340 7.222743 7.465330 6.275128 6.462652 5.546448 5.024972 2.514490 4.346865 0.000000 6.713850 5.923220 7.494901 7.340801 6.889550 7.464124 6.012373 4.609039 6.764330 7.019026 6.102096 4.838976 4.566837 4.159349 2.178946 3.362297 2.795195 1.104989 4.281833 3.976591 4.902606 6.396117 6.957118 7.799145 7.207823 8.013916 6.839328 7.313718 7.349570 5.513899 4.902676 3.648898 2.662909 0.000000 6.710295 6.647717 7.106913 7.578077 7.038613 7.658650 6.330777 5.023833 6.687746 7.560710 6.519139 4.843617 4.082690 4.643508 2.181256 2.673737 3.465449 1.103096 5.081805 4.124105 5.234369 6.078697 6.830947 7.722127 7.695625 8.493137 7.630486 7.241680 7.782958 4.794855 5.613240 2.427836 3.811707 1.787387 0.000000 6.669054 6.860711 7.274814 7.168618 7.533516 7.882631 7.166689 5.923053 7.767722 8.351302 7.022549 4.816326 4.437573 4.255516 2.172917 3.202434 2.950209 1.106731 5.704877 5.092877 6.343771 7.197033 8.079997 8.745873 8.647795 9.263806 8.228886 7.921863 7.839360 5.321586 5.052249 3.393274 2.960861 1.778346 1.782625 0.000000 C12H18N2O3S 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 0 252.20499999999987 AuxInfo=1/0/N:18,16,17,13,14,15,12,3,4,1;8,9,10,11,7,6,5,2/E:(2,3)(4,5)(8,9);(1,2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3;4.3,6.2,8.1/rA:36S3O1O1O1NN2CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;;s7;s7;s7;s2s5s7;s1;s12;s12;;s13s15;s14s15;s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s6;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3944586 0.3397294 0.2265605 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55046 LenC2= 10000 LenP2D= 31757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.47D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1199.29145664552 -1198.53505633441 0.756400311108 -1199.45804701554 -0.922990681129 -1198.97553874404 0.482508271497 -1199.76881976103 -0.793281016990 -1199.92436551244 -0.155545751411 -1200.01667551320 -0.092310000760 -1200.03574794874 -0.019072435540 -1200.04061559758 -0.004867648834 -1200.04115684799 -0.000541250410 -1200.04127036706 -0.000113519072 -1200.04128660854 -0.000016241476 -1200.04134797326 -0.000061364726 -1200.04134118297 0.000006790296 -1200.04134883597 -0.000007653000 -1200.04134881247 0.000000023499 -1200.04134901247 -0.000000199999 -1200.04134905804 -0.000000045568 -1200.04134906264 -0.000000004603 -1200.04134906324 -0.000000000598 -1200.04134906332 -0.000000000085 -1200.04134906329 0.000000000029 -1200.04134906 22 1.195081871855e+03 -5.876053501650e+03 1.950720178494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. Keep J ints in memory in canonical form, NReq=323238411. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 7.50D+02 2.47D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 5.71D+02 4.61D+00. 108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 2.11D+00 2.97D-01. 108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 9.93D-04 2.90D-03. 71 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.46D-07 3.29D-05. 7 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 2.04D-11 3.62D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.95D-15 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-14 Solved reduced A of dimension 513 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.857 -0.561 208.557 0.717 -1.425 164.143 408.619 -26.900 393.358 6.091 -9.945 426.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2730.500S 2018-04-25T08:22:53.000+02:00 -88.27351 -18.76756 -18.76553 -18.76393 -14.08962 -14.06943 -10.02669 -9.96052 -9.95106 -9.94515 -9.93883 -9.93791 -9.93198 -9.93033 -9.91529 -9.91201 -9.90290 -9.90142 -7.86615 -5.88656 -5.88429 -5.88225 -0.99357 -0.96075 -0.92682 -0.87552 -0.81083 -0.77768 -0.73636 -0.73062 -0.70471 -0.66203 -0.64361 -0.63501 -0.61029 -0.59653 -0.57783 -0.54706 -0.54072 -0.49565 -0.47496 -0.45138 -0.44523 -0.44416 -0.42810 -0.41660 -0.40887 -0.40586 -0.40313 -0.39415 -0.38858 -0.38828 -0.38273 -0.36377 -0.36056 -0.35111 -0.34449 -0.34012 -0.33962 -0.33699 -0.32595 -0.31577 -0.31266 -0.29210 -0.27749 -0.25469 -0.25058 -0.24316 -0.23893 -0.23718 -0.23541 -0.21067 -0.12601 -0.07848 -0.06496 -0.04567 -0.02532 -0.00327 0.01576 0.03781 0.06537 0.07140 0.07700 0.08037 0.08817 0.09748 0.10156 0.10422 0.10679 0.11896 0.12977 0.13257 0.13525 0.13968 0.14128 0.14686 0.15012 0.15527 0.16607 0.16736 0.17160 0.18337 0.19622 0.20170 0.20495 0.21365 0.22316 0.23718 0.24188 0.24810 0.25330 0.26272 0.26864 0.27427 0.28244 0.30209 0.30330 0.31758 0.32831 0.33451 0.33776 0.34121 0.35061 0.35577 0.36395 0.37063 0.37465 0.38318 0.38514 0.38967 0.39609 0.40787 0.41174 0.41963 0.43189 0.44181 0.46243 0.46890 0.47770 0.48095 0.48956 0.49231 0.50760 0.51905 0.52971 0.56305 0.58149 0.58496 0.59799 0.60081 0.61309 0.63687 0.64148 0.65489 0.65973 0.67958 0.70504 0.72120 0.72894 0.75170 0.75909 0.78970 0.80527 0.81717 0.82911 0.83663 0.85949 0.87125 0.88392 0.89708 0.90670 0.92745 0.94777 0.96299 0.97465 0.98402 1.00334 1.02268 1.02688 1.03330 1.04632 1.05416 1.07185 1.09039 1.09406 1.10593 1.13166 1.14653 1.15419 1.19590 1.20446 1.23374 1.25897 1.26613 1.31350 1.32996 1.36286 1.39519 1.43524 1.46298 1.57627 1.74034 5.08854 5.11942 5.12303 7.37262 22.28214 22.40351 22.50908 22.55256 22.56208 22.59347 22.61795 22.62984 22.63437 22.65472 22.67852 22.75656 31.38287 31.46320 41.41679 41.44015 41.55919 191.60913 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 S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.929631 -0.267387 -0.535855 -0.527529 -0.391888 -0.306308 0.175978 -0.695476 -0.741716 -0.689145 0.245340 -0.129247 -0.245292 -0.211044 0.450859 -0.402608 -0.341348 -0.801714 0.248145 0.230271 0.211465 0.220456 0.236116 0.215048 0.215544 0.217027 0.250676 0.364533 0.308437 0.291932 0.279958 0.245558 0.244743 0.233174 0.227398 0.244269 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 S O O O N N C C C C C C C C C C C C 0.929631 -0.267387 -0.535855 -0.527529 -0.027355 0.002128 0.175978 -0.005595 -0.070096 -0.005899 0.245340 -0.129247 0.046640 0.068913 0.450859 -0.157051 -0.096604 -0.096872 0.00000 -1.55202197e+00 3.07766590e+00 6.99066443e-01 1.91856571e+02 -5.60620688e-01 2.08557491e+02 7.16701608e-01 -1.42540216e+00 1.64143017e+02 -18.5680 -14.4152 -11.6308 -0.0013 0.0011 0.0012 10.4594 12.2244 17.4314 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.2369 -8.9458 16.5997 37.6814 51.7104 57.8324 78.4753 115.8034 120.9965 155.1276 159.0088 200.3357 215.9480 232.0905 248.1360 264.3587 278.9238 288.2716 301.2986 302.7089 345.2500 348.7829 351.8897 370.7534 378.9906 404.2153 411.6511 472.5030 501.5282 509.4535 571.7728 582.2203 620.3421 671.1469 706.9992 718.3142 775.4016 792.2350 806.9078 821.2941 846.5839 863.3524 924.3231 926.1080 937.5619 952.4462 959.7521 978.6731 983.6301 989.6476 994.3047 1018.8642 1021.1969 1045.5435 1048.9775 1078.8342 1117.0650 1144.0120 1183.8801 1199.4054 1217.2114 1232.1510 1258.6966 1294.5437 1340.0961 1373.6442 1376.1976 1379.9974 1388.9821 1399.1615 1402.8918 1455.3122 1456.0872 1469.0066 1469.6172 1471.1815 1473.6140 1475.9152 1480.3989 1495.5489 1503.7645 1590.3907 1591.4798 1594.0286 2966.6613 2981.6736 2982.2321 2984.7688 3058.3874 3062.1290 3074.9961 3077.3767 3082.4574 3091.3103 3097.5697 3102.2749 3134.0891 3136.0202 3158.2021 3165.2823 3211.4189 3569.5674 2.9163 1.1088 3.4718 4.5900 5.3493 4.5470 6.8929 5.9066 5.1649 7.6187 7.7587 1.2162 3.8238 3.3407 1.8667 1.4758 4.3362 4.4135 1.1527 2.5308 2.9072 3.0608 3.3563 3.3081 6.4896 3.1878 4.2955 3.8371 4.6933 3.6948 3.1271 5.7500 6.9522 1.2996 3.2923 5.5596 4.8674 3.2061 11.8523 1.3850 1.2455 2.5948 1.7491 4.6472 1.6132 1.2465 1.3107 1.4789 1.6265 2.6026 2.4601 1.4516 1.3865 2.4205 1.5894 3.0181 1.2956 2.9907 1.1437 2.9299 3.0420 3.1602 2.5540 1.2665 1.4517 1.1829 1.1910 5.0336 3.0445 1.2680 1.2251 1.2071 1.0543 1.0713 2.1535 1.0726 1.0969 1.1021 1.1269 1.0462 1.0688 6.7596 5.4981 5.6509 1.0369 1.0378 1.0348 1.0356 1.1007 1.0966 1.0981 1.1007 1.0991 1.0994 1.1006 1.0998 1.0889 1.0895 1.0957 1.0962 1.0722 1.0786 0.0004 0.0001 0.0006 0.0038 0.0084 0.0090 0.0250 0.0467 0.0446 0.1080 0.1156 0.0288 0.1051 0.1060 0.0677 0.0608 0.1988 0.2161 0.0617 0.1366 0.2042 0.2194 0.2449 0.2679 0.5492 0.3069 0.4289 0.5047 0.6955 0.5650 0.6023 1.1484 1.5763 0.3449 0.9696 1.6901 1.7243 1.1856 4.5467 0.5504 0.5260 1.1396 0.8805 2.3484 0.8355 0.6662 0.7113 0.8346 0.9272 1.5018 1.4330 0.8878 0.8519 1.5590 1.0304 2.0696 0.9525 2.3062 0.9445 2.4833 2.6555 2.8268 2.3841 1.2505 1.5360 1.3151 1.3290 5.6479 3.4606 1.4625 1.4206 1.5063 1.3171 1.3620 2.7403 1.3678 1.4035 1.4145 1.4551 1.3786 1.4239 10.0735 8.2047 8.4598 5.3770 5.4363 5.4223 5.4358 6.0659 6.0583 6.1175 6.1414 6.1531 6.1898 6.2221 6.2360 6.3017 6.3127 6.4388 6.4708 6.5151 8.0977 0.2662 0.3780 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