Gaussian 09 GINC-KIMIK2073 CBGUSER 000227726 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 235.11436099999986 0 1 AuxInfo=1/0/N:13,12,14,15,16,17,11,9,10,7,8,6,4,5,3,2,1/E:(3,4,5,6)(13,14)/CRV:15.1,17.4/rA:46P4OO1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s6;s7;s10;s9;s11;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19563.inp" -scrdir="/scratch/" chk=000227726.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 000227726 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 31 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 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 4 4 5 5 6 6 6 6 7 7 7 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 2 3 4 5 8 14 15 16 17 7 8 9 18 10 19 20 21 22 12 23 24 11 25 26 13 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.6725 1.494 1.7558 1.7532 1.4526 1.4921 1.49 1.489 1.489 1.542 1.5398 1.541 1.1214 1.5342 1.1072 1.1078 1.1069 1.1105 1.5244 1.1165 1.1085 1.5352 1.1069 1.1081 1.5271 1.1075 1.1077 1.1038 1.0947 1.0952 1.0959 1.096 1.0957 1.1038 1.1049 1.1072 1.104 1.1164 1.1044 1.1074 1.104 1.1039 1.1022 1.1092 1.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 4 1 1 1 14 1 1 16 7 7 7 8 8 9 6 6 6 10 10 19 2 2 2 6 6 21 6 6 6 12 12 23 7 7 7 11 11 25 10 10 10 13 13 27 9 9 9 29 29 30 11 11 11 32 32 33 4 4 4 35 35 36 4 4 4 38 38 39 5 5 5 41 41 42 5 5 5 44 44 45 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 8 14 15 15 16 17 17 8 9 18 9 18 18 10 19 20 19 20 20 6 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 111.9194 101.7264 105.0451 118.3673 113.9097 104.3752 115.0776 111.2814 110.8419 111.7753 113.1463 111.5987 112.8527 109.0517 112.3031 108.8875 112.1324 106.959 107.3081 112.0156 109.9458 109.6357 109.2806 109.888 105.8903 106.464 103.9951 112.9143 111.6271 111.8264 109.7422 114.8587 108.1474 108.8038 109.3866 109.5344 105.7074 111.4731 110.0061 109.8384 109.8375 109.7674 105.7598 111.6712 109.9164 109.8533 109.6983 109.6951 105.8398 111.9512 111.2601 111.8047 106.8248 107.1857 107.5391 111.6285 111.6056 111.1842 107.3692 107.4221 107.4012 115.3721 108.5827 110.3491 107.3732 108.3165 106.4462 115.2852 110.38 108.504 108.064 107.7022 106.5274 109.9377 115.012 109.0733 107.9524 106.7855 107.7503 115.2038 110.3607 108.4429 108.4737 107.4797 106.4964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 15 15 15 1 1 1 14 14 14 1 1 1 17 17 17 1 1 1 16 16 16 8 8 8 9 9 9 18 18 18 7 7 7 9 9 9 18 18 18 7 7 7 8 8 8 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 8 8 8 14 15 14 15 14 15 16 17 16 17 16 17 6 21 22 35 36 37 35 36 37 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 46 10 19 20 10 19 20 10 19 20 2 21 22 2 21 22 2 21 22 12 23 24 12 23 24 12 23 24 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 13 27 28 13 27 28 13 27 28 32 33 34 32 33 34 32 33 34 -15.3176 -142.6606 108.7759 -165.6519 69.2991 71.2983 -53.7507 -56.5723 178.3786 43.0676 -85.5047 165.8878 37.3155 -63.5597 167.868 128.3305 -113.6522 5.249 -65.5718 173.8917 57.5796 58.9531 -61.5834 -177.8955 70.8649 -51.9088 -168.2902 -53.9049 -176.6786 66.9399 56.2903 -65.7862 173.0639 -175.7875 62.136 -59.0139 75.709 -47.5354 -163.8334 -53.0191 -176.2636 67.4385 -164.4639 -42.7534 73.2695 70.6138 -167.6757 -51.6528 -48.0851 73.6254 -170.3517 162.2323 49.3744 -74.0077 -72.7457 174.3964 51.0143 44.6288 -68.2291 168.3888 69.2799 -168.2511 -53.8852 -53.9304 68.5386 -177.0954 -171.0962 -48.6271 65.7388 -179.8733 58.0329 -57.9843 58.0353 -64.0585 179.9243 -57.7507 -179.8444 64.1384 64.4967 -176.0527 -55.7918 -57.302 62.1487 -177.5904 -172.7299 -53.2793 66.9817 -179.9768 -57.9882 58.0825 -57.7858 64.2028 -179.7265 58.0932 -179.9183 -63.8476 60.0521 -60.1094 179.9924 -62.062 177.7766 57.8783 -177.9161 61.9224 -57.9758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 276 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 46 46 46 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= 13530 NPrTT= 65423 LenC2= 11973 LenP2D= 36756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.81D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00258 0.00283 0.00313 0.00328 0.00341 0.00408 0.00461 0.00478 0.00507 0.00527 0.00663 0.00762 0.01101 0.01151 0.01407 0.02089 0.03358 0.03389 0.03481 0.03512 0.03726 0.04645 0.04750 0.04792 0.04811 0.04868 0.05255 0.05487 0.05489 0.05557 0.05738 0.05842 0.06435 0.07003 0.07049 0.07069 0.07118 0.07299 0.07339 0.07410 0.07463 0.08332 0.08404 0.08483 0.08656 0.08927 0.11260 0.11547 0.11797 0.12228 0.12264 0.12426 0.12571 0.13942 0.14503 0.15688 0.15723 0.15990 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16016 0.16020 0.16028 0.16053 0.16100 0.16130 0.16238 0.16599 0.16649 0.17969 0.19187 0.20706 0.21924 0.22110 0.22282 0.22675 0.22951 0.23648 0.23847 0.23946 0.25692 0.27715 0.28484 0.28969 0.29171 0.29432 0.29777 0.29969 0.30474 0.30670 0.31387 0.31682 0.32011 0.32488 0.32653 0.32740 0.32808 0.32853 0.32866 0.32875 0.32878 0.32907 0.32935 0.32953 0.32961 0.33109 0.33136 0.33155 0.33207 0.33244 0.33261 0.33262 0.33323 0.33386 0.33484 0.33500 0.33571 0.33956 0.34138 0.34151 0.34284 0.34363 0.34523 0.35987 0.38378 0.45189 0.62339 RFO step: Lambda=-4.08527079D-08. 1 2 0.00122673 0.00000076 0.00000037 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.31124 3.03315 3.28341 3.28236 2.81233 2.78967 2.78840 2.77976 2.78253 2.94114 2.91209 2.93716 2.10074 2.91990 2.09941 2.09713 2.09176 2.09361 2.92258 2.09253 2.09352 2.92192 2.09842 2.09430 2.91763 2.09641 2.09651 2.08780 2.08969 2.09039 2.09105 2.09086 2.08937 2.09838 2.09174 2.08410 2.09942 2.07762 2.09204 2.08368 2.09842 2.09323 2.09863 2.08377 2.09317 1.96272 1.69566 1.93397 2.14008 1.92023 1.79388 2.04872 2.05902 2.12315 2.00543 2.11396 2.08711 2.03952 1.88647 1.98774 1.87649 1.96628 1.86771 1.87344 1.99961 1.89466 1.91537 1.89366 1.90316 1.85150 1.92611 1.86027 1.91311 1.92172 1.93351 1.90765 2.01713 1.88627 1.89195 1.89844 1.91275 1.84998 1.96674 1.91075 1.91866 1.90714 1.90017 1.85711 1.97194 1.90605 1.90385 1.91252 1.91169 1.85403 1.94337 1.92199 1.95274 1.87071 1.89848 1.87336 1.93741 1.93669 1.94660 1.87787 1.88139 1.88108 1.95726 1.90565 1.92078 1.89173 1.89608 1.89101 1.95759 1.91507 1.89685 1.90874 1.89063 1.89375 1.91668 1.95159 1.91645 1.89589 1.89240 1.88966 1.95150 1.90195 1.91750 1.90073 1.89087 1.90062 -0.57792 -2.84283 1.57927 -2.97720 0.64347 1.16788 -1.49463 -0.99969 2.62099 0.88408 -1.93842 3.06549 0.24299 -0.91143 2.54926 2.28485 -1.91189 0.15074 -1.64141 2.54485 0.47136 1.05276 -1.04417 -3.11766 1.60389 -0.52121 -2.58940 -1.07223 3.08585 1.01766 0.35646 -1.74948 2.43577 -3.09590 1.08134 -1.01660 1.82896 -0.27308 -2.35410 -1.00686 -3.10891 1.09325 -3.07840 -0.95903 1.05731 1.00552 3.12489 -1.14196 -1.06775 1.05162 3.06796 2.97117 0.92231 -1.18995 -1.10021 3.13411 1.02185 0.95477 -1.09410 3.07683 1.05883 -3.09323 -1.09550 -1.09775 1.03338 3.03110 3.13383 -1.01823 0.97950 3.04104 0.91485 -1.11923 0.92113 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0.00002 0.00021 0.00001 0.00002 -0.00002 -0.00018 -0.00005 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00015 -0.00002 -0.00010 0.00000 -0.00007 0.00004 0.00001 -0.00002 0.00002 0.00005 -0.00005 -0.00001 -0.00006 0.00003 0.00014 -0.00006 -0.00001 -0.00004 -0.00098 -0.00092 -0.00076 -0.00014 0.00115 0.00014 0.00143 -0.00006 0.00123 -0.00063 -0.00059 -0.00058 -0.00054 -0.00041 -0.00037 0.00148 0.00156 0.00161 0.00051 0.00050 0.00052 -0.00073 -0.00073 -0.00071 -0.00200 -0.00208 -0.00206 -0.00074 -0.00083 -0.00080 0.00014 0.00008 0.00009 0.00010 0.00004 0.00006 0.00086 0.00095 0.00090 0.00090 0.00099 0.00094 -0.00062 -0.00055 -0.00050 -0.00054 -0.00048 -0.00042 -0.00048 -0.00042 -0.00036 0.00037 0.00018 0.00021 0.00026 0.00008 0.00010 0.00025 0.00007 0.00010 0.00039 0.00047 0.00050 0.00046 0.00054 0.00057 0.00039 0.00047 0.00050 -0.00027 -0.00031 -0.00031 -0.00039 -0.00043 -0.00043 -0.00042 -0.00046 -0.00046 -0.00097 -0.00086 -0.00090 -0.00101 -0.00090 -0.00095 -0.00102 -0.00091 -0.00095 -0.00030 -0.00030 -0.00028 -0.00025 -0.00024 -0.00023 -0.00023 -0.00023 -0.00021 0.00021 0.00022 0.00020 0.00023 0.00024 0.00023 0.00019 0.00021 0.00019 3.31134 3.03306 3.28358 3.28228 2.81238 2.78971 2.78839 2.77972 2.78247 2.94110 2.91208 2.93727 2.10070 2.91996 2.09941 2.09713 2.09179 2.09360 2.92255 2.09248 2.09352 2.92195 2.09843 2.09429 2.91765 2.09641 2.09651 2.08781 2.08969 2.09044 2.09106 2.09087 2.08938 2.09840 2.09174 2.08410 2.09945 2.07762 2.09202 2.08367 2.09843 2.09325 2.09866 2.08378 2.09317 1.96258 1.69546 1.93412 2.14019 1.92039 1.79377 2.04860 2.05887 2.12290 2.00530 2.11394 2.08714 2.03950 1.88646 1.98767 1.87654 1.96626 1.86781 1.87339 1.99959 1.89476 1.91528 1.89366 1.90313 1.85154 1.92603 1.86045 1.91305 1.92174 1.93348 1.90763 2.01720 1.88624 1.89194 1.89848 1.91264 1.85003 1.96675 1.91078 1.91860 1.90715 1.90017 1.85712 1.97193 1.90603 1.90386 1.91255 1.91167 1.85406 1.94359 1.92200 1.95276 1.87069 1.89831 1.87331 1.93738 1.93667 1.94662 1.87788 1.88140 1.88110 1.95728 1.90565 1.92080 1.89173 1.89608 1.89097 1.95774 1.91504 1.89675 1.90874 1.89057 1.89379 1.91669 1.95157 1.91647 1.89594 1.89235 1.88965 1.95143 1.90198 1.91764 1.90067 1.89087 1.90058 -0.57890 -2.84375 1.57852 -2.97734 0.64462 1.16802 -1.49320 -0.99975 2.62222 0.88345 -1.93901 3.06491 0.24245 -0.91184 2.54889 2.28632 -1.91033 0.15235 -1.64091 2.54535 0.47188 1.05203 -1.04490 -3.11837 1.60190 -0.52329 -2.59145 -1.07297 3.08502 1.01686 0.35660 -1.74940 2.43586 -3.09580 1.08139 -1.01654 1.82982 -0.27214 -2.35321 -1.00597 -3.10792 1.09419 -3.07902 -0.95959 1.05681 1.00498 3.12441 -1.14238 -1.06823 1.05120 3.06760 2.97154 0.92249 -1.18974 -1.09996 3.13419 1.02195 0.95502 -1.09402 3.07693 1.05922 -3.09276 -1.09501 -1.09729 1.03392 3.03167 3.13422 -1.01776 0.98000 3.04077 0.91454 -1.11954 0.92073 -1.20549 3.04361 -1.08853 3.06843 1.03435 1.12505 -3.08541 -1.00355 -0.99961 1.07312 -3.12821 -3.01482 -0.94210 1.13976 3.12210 -1.02784 0.99155 -1.03281 1.10044 3.11983 0.98881 3.12205 -1.14174 1.04240 -1.04491 3.14077 -1.08719 3.10870 1.01118 -3.11462 1.08126 -1.01625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.005740 0.001227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.196946e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 4 4 5 5 6 6 6 6 7 7 7 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 2 3 4 5 8 14 15 16 17 7 8 9 18 10 19 20 21 22 12 23 24 11 25 26 13 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.7522 1.6051 1.7375 1.7369 1.4882 1.4762 1.4756 1.471 1.4725 1.5564 1.541 1.5543 1.1117 1.5451 1.111 1.1098 1.1069 1.1079 1.5466 1.1073 1.1078 1.5462 1.1104 1.1083 1.5439 1.1094 1.1094 1.1048 1.1058 1.1062 1.1065 1.1064 1.1056 1.1104 1.1069 1.1029 1.111 1.0994 1.1071 1.1026 1.1104 1.1077 1.1105 1.1027 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 4 1 1 1 14 1 1 16 7 7 7 8 8 9 6 6 6 10 10 19 2 2 2 6 6 21 6 6 6 12 12 23 7 7 7 11 11 25 10 10 10 13 13 27 9 9 9 29 29 30 11 11 11 32 32 33 4 4 4 35 35 36 4 4 4 38 38 39 5 5 5 41 41 42 5 5 5 44 44 45 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 8 14 15 15 16 17 17 8 9 18 9 18 18 10 19 20 19 20 20 6 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 112.4553 97.1539 110.8083 122.6174 110.0209 102.7816 117.3829 117.9731 121.6474 114.9029 121.121 119.5827 116.8557 108.0866 113.8892 107.5147 112.6597 107.0121 107.3401 114.5689 108.5559 109.7428 108.4988 109.0431 106.0831 110.3582 106.5855 109.6133 110.1063 110.7818 109.3004 115.5731 108.0753 108.4009 108.7725 109.5927 105.9963 112.6857 109.4778 109.9313 109.2712 108.8719 106.4043 112.984 109.2088 109.0828 109.5796 109.5316 106.2283 111.3471 110.1221 111.8838 107.1838 108.7752 107.3356 111.0055 110.9641 111.532 107.5941 107.7957 107.7782 112.1428 109.1854 110.0524 108.3883 108.6376 108.3466 112.1619 109.7253 108.6812 109.3629 108.3254 108.5038 109.8174 111.8177 109.8043 108.6264 108.4265 108.2697 111.8125 108.9735 109.8649 108.9037 108.3391 108.8975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 15 15 15 1 1 1 14 14 14 1 1 1 17 17 17 1 1 1 16 16 16 8 8 8 9 9 9 18 18 18 7 7 7 9 9 9 18 18 18 7 7 7 8 8 8 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 10 10 10 27 27 27 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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-178.1275 62.6388 -176.3793 -54.9485 60.5792 57.6119 179.0428 -65.4295 -61.1774 60.2534 175.7812 170.2354 52.8444 -68.1791 -63.0377 179.5713 58.5478 54.704 -62.687 176.2895 60.6666 -177.2289 -62.7677 -62.8965 59.2081 173.6693 179.5554 -58.34 56.1212 174.2388 52.4172 -64.1273 52.7766 -69.0449 174.4105 -62.3438 175.8347 59.2901 64.5165 -176.7317 -57.4472 -57.2151 61.5366 -179.1789 -172.6781 -53.9264 65.3581 178.9007 -58.8739 56.8274 -59.161 63.0644 178.7658 56.6681 178.8935 -65.4052 59.7132 -59.8814 179.9411 -62.3042 178.1012 57.9237 -178.4657 61.9397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.11436099999986 AuxInfo=1/0/N:13,12,14,15,16,17,11,9,10,7,8,6,4,5,3,2,1/E:(3,4,5,6)(13,14)/CRV:15.1,17.4/rA:46P4OO1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s6;s7;s10;s9;s11;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.672496 0.000000 1.494044 2.625835 0.000000 1.755774 2.659627 2.794207 0.000000 1.753204 2.719056 2.725642 2.772171 0.000000 3.741514 2.397683 3.940837 4.543014 5.023357 0.000000 5.051958 3.736041 5.019848 6.039781 6.186082 1.541953 0.000000 2.639466 1.452612 2.869443 3.908850 3.682006 1.539794 2.509705 0.000000 3.892199 3.034748 3.840674 4.310554 5.498168 1.540954 2.560396 2.556045 0.000000 6.288819 4.879040 6.353670 7.011843 7.489096 2.550472 1.534186 3.872077 3.163762 0.000000 7.576540 6.196370 7.506729 8.446714 8.684445 3.914128 2.536728 5.031238 4.541547 1.535213 0.000000 4.046829 3.706388 3.417311 4.677585 5.689738 2.583303 3.195038 3.041818 1.524432 4.019615 5.108309 0.000000 8.820858 7.391258 8.825275 9.509724 9.979806 5.084299 3.896693 6.355150 5.522142 2.533855 1.527102 6.200194 0.000000 2.685315 3.997706 3.395948 1.492125 3.111746 5.964262 7.426717 5.199351 5.649141 8.455830 9.868332 5.777755 10.960019 0.000000 2.676636 3.146982 3.236811 1.489993 4.117761 4.265162 5.760011 4.106634 3.568253 6.522211 7.993405 3.948556 8.926080 2.469014 0.000000 2.709791 2.989938 4.004280 3.223470 1.488962 5.318175 6.494869 4.138732 5.987893 7.646773 8.871099 6.512778 10.067528 3.694756 4.592692 0.000000 2.685691 3.414363 3.037154 4.111731 1.489050 5.374993 6.243002 3.860244 6.031802 7.676279 8.676984 6.016811 10.078411 4.415666 5.317647 2.481207 0.000000 4.035653 2.481167 4.590538 4.559231 5.178030 1.121352 2.180479 2.153064 2.158734 2.698731 4.151955 3.508927 5.116899 6.042693 4.317545 5.163960 5.709198 0.000000 5.253677 3.875415 5.315368 6.413893 6.105163 2.183624 1.107172 2.616169 3.505303 2.168248 2.759100 4.097569 4.179898 7.776718 6.370075 6.308352 5.984647 2.607046 0.000000 5.255525 4.212216 4.899261 6.355137 6.454435 2.180119 1.107816 2.858989 2.742356 2.176540 2.766558 2.809226 4.189178 7.646580 6.022519 6.987151 6.370912 3.095604 1.767692 0.000000 3.264133 2.028036 3.611626 4.641289 3.822901 2.202829 2.690325 1.106871 3.523061 4.051933 5.019762 4.041317 6.383486 5.878078 5.048842 4.069352 3.734849 2.562299 2.319196 3.152520 0.000000 2.642576 2.144645 2.270598 4.101643 3.754740 2.208105 2.896738 1.110516 2.768750 4.360097 5.375304 2.646107 6.773573 5.212180 4.267032 4.567079 3.703038 3.094636 3.081874 2.810004 1.813513 0.000000 3.434479 2.760736 3.644397 3.443271 5.085816 2.166307 3.499246 2.854439 1.116514 4.055171 5.515672 2.168053 6.406619 4.787210 2.552783 5.502292 5.872430 2.389353 4.330184 3.804051 3.872676 3.172795 0.000000 4.958741 4.006045 4.932725 5.204318 6.554758 2.169005 2.745750 3.502518 1.108534 2.771676 4.121283 2.163988 4.853646 6.547665 4.289188 6.943265 7.112115 2.511048 3.803558 2.972275 4.348181 3.782946 1.773584 0.000000 6.411015 4.864283 6.723972 6.994048 7.506597 2.784877 2.177372 4.092517 3.560144 1.106907 2.176115 4.701445 2.765363 8.476818 6.565286 7.449290 7.807711 2.466300 2.532664 3.094678 4.164730 4.810014 4.225679 3.164317 0.000000 6.416776 5.139522 6.405225 6.943475 7.797941 2.782360 2.176126 4.254893 2.812204 1.108112 2.176117 3.636472 2.767185 8.361532 6.230995 8.035917 8.112854 2.976223 3.088158 2.540720 4.683104 4.644794 3.685045 2.088756 1.766195 0.000000 7.707991 6.278460 7.701912 8.714530 8.622054 4.207838 2.769045 5.082045 5.132871 2.177576 1.107508 5.713246 2.167663 10.129938 8.440720 8.731704 8.487232 4.392253 2.528431 3.089376 4.828113 5.472693 6.075649 4.890986 2.541695 3.094337 0.000000 7.713250 6.494341 7.426105 8.673555 8.877868 4.206016 2.768890 5.214629 4.644316 2.176912 1.107701 4.874176 2.167766 10.033360 8.182309 9.238000 8.770561 4.696808 3.086739 2.536018 5.283374 5.329453 5.711455 4.272442 3.093503 2.538064 1.767279 0.000000 3.261817 3.299302 2.390996 4.087436 4.854294 2.907193 3.690851 2.774445 2.190950 4.785402 5.868504 1.103792 7.078236 5.050665 3.611701 5.843875 5.118771 3.849348 4.391667 3.302676 3.783284 2.108529 2.513506 3.096291 5.408268 4.572427 6.328326 5.630994 0.000000 4.680909 4.540770 3.993604 5.007466 6.389917 3.527362 4.139335 4.069662 2.175414 4.723412 5.779828 1.094684 6.707569 5.973984 4.024950 7.250245 6.822761 4.323074 5.110973 3.730234 5.103585 3.671925 2.529678 2.472064 5.400225 4.119640 6.508218 5.491344 1.765267 0.000000 4.790880 4.329968 4.040010 5.643523 6.309459 2.835784 2.882741 3.336604 2.182583 3.703622 4.516043 1.095205 5.673726 6.741252 5.018080 7.151150 6.411372 3.875133 3.753682 2.164073 4.152403 2.830385 3.095445 2.567762 4.578859 3.402420 5.112910 4.093192 1.769803 1.766465 0.000000 8.953399 7.426990 9.136913 9.545718 10.036295 5.249764 4.227244 6.532654 5.803191 2.803925 2.183294 6.700982 1.095911 11.025094 9.007337 9.962787 10.217374 5.046372 4.410066 4.760217 6.492916 7.109077 6.563952 5.132882 2.581731 3.130254 2.537660 3.091770 7.552132 7.238347 6.312544 0.000000 8.958614 7.610973 8.906313 9.509360 10.257321 5.249022 4.227433 6.636719 5.377158 2.804057 2.183060 6.002741 1.095979 10.937463 8.766974 10.409767 10.454053 5.314367 4.752024 4.421403 6.838284 6.999772 6.229755 4.548982 3.127134 2.583287 3.091462 2.536509 6.979094 6.341072 5.519985 1.766158 0.000000 9.724834 8.311728 9.659300 10.502689 10.834893 6.017205 4.707692 7.196687 6.491914 3.492061 2.177599 7.042110 1.095708 11.942392 9.948729 10.945346 10.827434 6.112768 4.858435 4.866827 7.144699 7.547215 7.422816 5.855757 3.775519 3.776656 2.504280 2.504940 7.897819 7.548183 6.403862 1.766539 1.766357 0.000000 3.015609 4.508924 3.217828 2.203669 3.584708 6.287952 7.681825 5.508604 5.812892 8.762707 10.125989 5.655168 11.255907 1.103765 2.797358 4.479252 4.651938 6.540498 8.090976 7.746094 6.262822 5.301325 5.033123 6.726640 8.914224 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8.736934 8.267668 3.239186 3.510808 4.719849 9.382914 8.948967 10.169163 2.633839 3.076440 3.797428 0.000000 2.817125 2.673814 3.378308 2.150547 4.388310 3.303534 4.794482 3.443205 2.592297 5.452114 6.942520 3.286987 7.833305 3.438959 1.116359 4.750439 5.472064 3.299682 5.460959 5.140041 4.413984 3.761472 1.518054 3.258716 5.471905 5.153106 7.416452 7.183181 3.196099 3.483310 4.327058 7.896997 7.679692 8.866572 3.812274 3.745775 4.278477 1.797068 0.000000 3.637588 4.012413 4.311729 2.117619 4.880518 5.065433 6.568556 5.057753 4.319731 7.163207 8.670581 4.837362 9.475223 2.758880 1.104410 5.139194 6.195335 4.938585 7.204173 6.910395 5.957925 5.320405 3.223374 4.855653 7.096896 6.800047 9.159263 8.929693 4.627079 4.780067 5.922537 9.476334 9.256117 10.530377 3.202900 2.542629 3.742599 1.783279 1.779732 0.000000 2.889904 3.189170 4.321752 2.749195 2.137261 5.502021 6.822687 4.543612 5.988267 7.841664 9.170767 6.630214 10.267986 3.179338 4.095183 1.107404 3.434128 5.213741 6.769510 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1.107690 2.770963 6.886097 7.653195 7.989691 5.280401 5.544909 6.906057 8.408948 9.345642 9.684465 10.145761 10.427999 7.006775 8.481875 8.466384 11.850305 12.094818 12.514655 4.839546 3.955331 3.150673 5.949355 5.372319 5.205074 1.793016 1.797564 0.000000 3.414940 4.131317 3.704861 4.799739 2.148639 5.772229 6.340219 4.241226 6.501738 7.882894 8.663520 6.433062 10.179168 5.244185 6.077215 2.799878 1.110550 6.280481 6.126379 6.097249 4.031516 3.848308 6.422151 7.573565 8.295778 8.296107 8.500403 8.465500 5.529806 7.278019 6.765504 10.546706 10.517873 10.799783 5.950387 5.947932 4.539648 6.734141 6.050847 6.710260 3.808940 2.669526 3.141196 0.000000 2.750159 4.018999 2.401140 4.156891 2.107089 5.654736 6.386075 4.250670 5.953972 7.865359 8.786081 5.586524 10.238617 4.418893 5.466019 3.431107 1.102682 6.326988 6.484571 6.009864 4.500122 3.591482 5.784850 7.061222 8.362828 8.039435 8.850377 8.512587 4.544402 6.245228 6.035790 10.669601 10.389361 10.936874 4.841213 5.341090 3.723119 5.862051 5.614850 6.248001 4.220724 3.805371 3.769263 1.800751 0.000000 3.593314 4.878429 3.862969 4.534642 2.122132 6.896414 7.706949 5.399703 7.342043 9.218626 10.145025 7.197432 11.623914 4.449589 5.984946 2.804948 1.107658 7.371562 7.637629 7.473196 5.424935 4.998887 7.035759 8.440013 9.591931 9.503120 10.076357 9.958107 6.195558 7.857379 7.709676 11.968273 11.868192 12.316374 5.085680 5.108517 3.495255 6.547740 6.279863 6.508871 3.777227 3.244511 2.611273 1.798418 1.798326 0.000000 0.7843271 0.1638381 0.1538450 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= 225 225 225 225 226 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 13530 NPrTT= 65423 LenC2= 11808 LenP2D= 35941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.88D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1074.14071695037 -1074.12625066387 0.014466286499 -1074.50920874238 -0.382958078512 -1072.97899835390 1.530210388479 -1074.62156817568 -1.642569821779 -1074.74872385994 -0.127155684252 -1074.74918188774 -0.000458027808 -1074.74954974285 -0.000367855111 -1074.74957552942 -0.000025786560 -1074.74957811613 -0.000002586714 -1074.74942695356 0.000151162570 -1074.74942720175 -0.000000248189 -1074.74942728966 -0.000000087910 -1074.74942753579 -0.000000246131 -1074.74942754906 -0.000000013268 -1074.74942754980 -0.000000000743 -1074.74942754988 -0.000000000080 -1074.74942754988 0.000000000001 -1074.74942755 18 1.070705360793e+03 -5.604027770738e+03 1.916377238393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 402653184 MDV= 11402062 LenX= 11402062 LenY= 11345925 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.72816479e-02 -3.27094274e-01 -5.49569540e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 15 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 1 1 1 1 1 1 1 1 1 1 1 0.047144988 -0.022260837 -0.082512474 -0.007333621 0.002856666 -0.016656473 -0.016737960 0.029301602 0.105940661 0.005018631 0.005569517 0.012373265 -0.008896196 -0.008885826 -0.003974477 -0.001566312 -0.009902496 -0.000750013 0.001111378 0.001819007 -0.001966909 -0.021784492 -0.005382185 -0.006790511 0.002865172 0.006349833 -0.010482289 -0.001387948 -0.001169047 0.004497749 -0.000693565 0.000548755 -0.000076867 0.006491550 -0.000971977 0.007364667 -0.005913523 -0.000926096 0.000843959 0.011659308 -0.002767457 -0.012680705 -0.006686492 0.002758867 -0.017083250 0.014062539 0.000475915 -0.005805951 0.015056420 -0.000000115 0.010767882 -0.000941195 -0.001973139 0.007019966 -0.000337857 -0.001574087 -0.001333204 -0.001301885 0.000032055 0.000468908 -0.006329642 0.000643091 0.002716627 0.001664053 -0.001328954 -0.004252557 -0.012224373 -0.001624724 0.005225654 0.001078999 -0.000429023 -0.000679194 0.000286008 -0.001828037 -0.001352670 -0.001917173 0.000025535 0.000801054 0.000976713 -0.001114413 -0.000652410 0.000806759 0.000823964 0.000797660 0.001234461 0.000525576 -0.000198338 -0.000257743 0.007172717 0.000637194 -0.006101435 -0.000966242 0.003722175 0.001227478 -0.002113013 -0.006414750 0.000837765 0.006732342 0.000743537 -0.006633664 -0.001724081 0.001720757 -0.003698789 0.001455687 0.005148905 -0.001994873 0.001300094 -0.001310017 -0.004092454 0.001452947 0.001633534 0.001975564 -0.001473284 0.006216782 0.015055120 -0.000116737 0.000492866 0.001707365 -0.000497792 -0.000612298 -0.002430755 -0.000255928 0.002541796 -0.005304856 0.000381342 0.002446959 0.001280681 -0.000836268 0.002362800 -0.006542622 -0.000698554 -0.004300118 -0.000868262 0.000938843 -0.005000839 0.000436737 -0.000344045 -0.001599043 0.105940661 0.013693795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1074.78686221672 -1074.78688186185 -0.000019645129 -1074.78688125304 0.000000608809 -1074.78688196819 -0.000000715147 -1074.78688199155 -0.000000023359 -1074.78688199530 -0.000000003754 -1074.78688199606 -0.000000000762 -1074.78688199605 0.000000000009 -1074.78688199606 -0.000000000008 -1074.78688200 9 1.069828468007e+03 -5.523928441978e+03 1.877054227196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 402653184 MDV= 11402062 LenX= 11402062 LenY= 11345925 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.480799 -18.769864 -18.718989 -14.011775 -14.011568 -9.937290 -9.923330 -9.922911 -9.917748 -9.917697 -9.894109 -9.885661 -9.885627 -9.883299 -9.877208 -9.876929 -9.860262 -6.450492 -4.667449 -4.666434 -4.665792 -0.932345 -0.868293 -0.830966 -0.823801 -0.732612 -0.697844 -0.650800 -0.649444 -0.646487 -0.640109 -0.615237 -0.572534 -0.565613 -0.550261 -0.513138 -0.495244 -0.477217 -0.453950 -0.448068 -0.422914 -0.418004 -0.407671 -0.406042 -0.402883 -0.394846 -0.388307 -0.378640 -0.368751 -0.356290 -0.351169 -0.349416 -0.346778 -0.342552 -0.339370 -0.334336 -0.332735 -0.331819 -0.323796 -0.317351 -0.301875 -0.291241 -0.284728 -0.280881 -0.276038 -0.265531 -0.262481 -0.260485 -0.241279 -0.226485 -0.216738 -0.192743 -0.186761 -0.014484 0.033679 0.057376 0.065605 0.079502 0.086263 0.086711 0.092748 0.103098 0.105507 0.107664 0.112898 0.116456 0.119044 0.123271 0.131293 0.136487 0.139613 0.148917 0.153174 0.156402 0.157797 0.162953 0.168735 0.173620 0.175956 0.178834 0.181256 0.187126 0.190012 0.192401 0.194905 0.197065 0.198582 0.201508 0.203423 0.206457 0.209372 0.216393 0.219546 0.228062 0.233849 0.238021 0.240034 0.250879 0.254751 0.260762 0.269717 0.275535 0.280008 0.288444 0.297163 0.302412 0.310373 0.317685 0.325267 0.335393 0.338001 0.343896 0.347282 0.351627 0.358610 0.369065 0.373520 0.376723 0.378260 0.396025 0.410049 0.422834 0.429027 0.450022 0.458305 0.471665 0.490384 0.496112 0.503962 0.516132 0.530052 0.540453 0.561570 0.566297 0.573383 0.592075 0.603530 0.636113 0.642241 0.649604 0.682593 0.707453 0.710432 0.756051 0.771969 0.801119 0.845735 0.859745 0.862753 0.875948 0.898775 0.909149 0.911368 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74221 1.22738 0.95353 1.02755 1.02391 0.21853 1.82883 1.83025 1.83076 0.16586 0.16593 0.16465 0.54625 0.56103 0.57850 0.32008 0.30160 0.13770 1.13242 0.85938 0.93433 0.96318 0.97471 1.27607 1.14769 0.27648 0.51446 0.45314 1.13269 0.85910 0.95895 1.01385 1.16622 1.19122 0.96235 0.48189 0.49951 0.36637 1.15924 0.83121 0.80390 0.78522 0.91928 1.04628 1.09273 0.16845 0.30647 0.38057 1.15921 0.83124 0.80037 0.78002 1.15660 0.97261 0.93652 0.44989 0.25438 0.13476 1.17435 0.81408 0.72532 0.56799 0.84844 0.85611 0.90436 0.01275 -0.01522 0.10336 1.17430 0.81420 0.72117 0.64472 0.85653 0.88477 0.91189 0.06233 0.16309 0.18946 1.17444 0.81408 0.74223 0.65789 0.72318 0.90801 0.93975 0.01393 0.15869 0.19545 1.17430 0.81423 0.72159 0.65407 0.92324 0.86821 0.86193 0.16560 0.14626 0.07850 1.17431 0.81423 0.72453 0.61466 0.85679 0.88694 0.90905 0.03799 0.15474 0.19134 1.17431 0.81427 0.72390 0.61129 0.85300 0.88376 0.91205 0.04618 0.14741 0.18881 1.17423 0.81438 0.72144 0.70096 0.92909 0.91981 0.86137 0.24717 0.23625 0.13294 1.17426 0.81436 0.72490 0.68487 0.88522 0.90037 0.91341 0.17082 0.20132 0.22835 1.17429 0.81440 0.73430 0.68084 0.77317 0.95759 0.94239 0.07755 0.20949 0.20055 1.17428 0.81440 0.73371 0.69108 0.94922 0.83770 0.88792 0.20481 0.11826 0.16670 1.17428 0.81441 0.73473 0.67954 0.92860 0.92908 0.81820 0.19121 0.18581 0.11198 1.17428 0.81443 0.73287 0.68886 0.94658 0.88423 0.84537 0.21096 0.14768 0.13527 0.51497 0.28203 0.51371 0.30383 0.51340 0.28664 0.51707 0.27890 0.51075 0.25608 0.51484 0.27406 0.51643 0.28098 0.51330 0.29865 0.51486 0.27997 0.51421 0.29297 0.51398 0.28975 0.50670 0.21759 0.51117 0.28163 0.51284 0.28140 0.51097 0.27941 0.51085 0.27819 0.51137 0.27338 0.51061 0.25991 0.51113 0.26708 0.50939 0.24396 0.51106 0.27117 0.50791 0.21930 0.51124 0.27011 0.50868 0.23532 0.51107 0.26678 0.51111 0.27153 0.51170 0.27624 0.50465 0.21830 0.51158 0.27007 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 P 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 H H H H H H H H H H H 1.375466 -0.531862 -0.632148 -0.493348 -0.475597 0.008474 -0.422468 -0.327648 -0.407954 -0.364576 -0.354984 -0.737636 -0.697878 -0.564573 -0.578080 -0.567851 -0.580526 0.203001 0.182459 0.199952 0.204036 0.233162 0.211101 0.202585 0.188045 0.205176 0.192811 0.196265 0.275705 0.207197 0.205759 0.209617 0.210962 0.215247 0.229471 0.221789 0.246655 0.217777 0.272786 0.218655 0.256001 0.222150 0.217364 0.212059 0.277048 0.218354 0.00000 4.76338950e-01 -5.29126983e-01 -9.68154106e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2107 -1.3449 -2.4608 3.0545 -102.8136 -108.2114 -122.7435 -1.3816 -4.8232 -3.2149 8.4426 3.0447 -11.4873 -1.3816 -4.8232 -3.2149 65.4044 16.0872 -31.0204 22.2237 -0.2259 -13.8334 -9.1837 4.8590 -4.1806 -8.6056 -7864.2199 -1365.4512 -795.1620 345.5494 -140.6968 305.5916 55.8430 -119.0293 35.1207 -1508.2664 -1462.0149 -348.9592 2.9836 -28.5323 104.1110 0 -1074.786882 2.88E-9 1.776E-5 6.2768669,2.2636906,-8.5405575,-1.0271678,-3.58594,-2.3901908 C01 [X(C12H29N2O2P1)] 0.476339 -0.529127 -0.9681541 @ 0.000028852 -0.000051184 0.000108082 -0.000012756 0.000038080 -0.000018972 -0.000010410 -0.000004918 -0.000020843 -0.000009375 -0.000000305 -0.000094780 -0.000016713 0.000007570 -0.000024008 0.000021190 -0.000036425 -0.000029755 0.000012442 -0.000010676 -0.000000839 -0.000016318 -0.000003086 0.000001469 0.000009369 0.000023537 0.000017529 -0.000004640 0.000012572 -0.000012953 -0.000002556 -0.000007697 -0.000001014 0.000021103 0.000008374 -0.000043911 -0.000008027 0.000006949 -0.000003761 0.000010061 -0.000004438 0.000024153 0.000012092 -0.000013058 0.000035000 -0.000011127 0.000011685 0.000019090 0.000012253 0.000019804 -0.000033682 0.000000121 0.000010072 0.000011616 -0.000006783 0.000003095 -0.000004299 0.000006097 0.000005967 -0.000006805 -0.000000893 -0.000006320 0.000003111 -0.000002716 -0.000001221 -0.000004661 -0.000014577 0.000000155 0.000006271 -0.000012086 -0.000004552 0.000010032 0.000001746 0.000005089 -0.000002842 0.000001868 -0.000001198 0.000001796 0.000004475 0.000004195 -0.000012151 -0.000002882 0.000000275 -0.000009242 -0.000013409 -0.000009177 0.000019271 0.000004217 -0.000004137 0.000007219 -0.000015587 -0.000006038 0.000012752 0.000003706 0.000002464 -0.000008032 0.000002157 0.000002819 -0.000004666 -0.000000609 0.000001211 -0.000007428 0.000001518 0.000002950 0.000012452 0.000001014 0.000000953 0.000009072 0.000001996 0.000000107 0.000006106 -0.000002845 0.000013447 0.000003988 0.000002166 0.000000546 0.000002830 0.000006398 0.000007585 0.000012054 0.000005822 0.000000508 0.000005019 -0.000000092 -0.000002250 -0.000000423 0.000004981 -0.000001639 -0.000002469 -0.000003522 -0.000008190 -0.000007662 -0.000003006 -0.000008049 0.000008279 -0.000004712 -0.000005449 0.000018006 235.11436099999986 AuxInfo=1/0/N:13,12,14,15,16,17,11,9,10,7,8,6,4,5,3,2,1/E:(3,4,5,6)(13,14)/CRV:15.1,17.4/rA:46P4OO1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s6;s7;s10;s9;s11;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000227726 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C12H29N2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.11436099999986 0 1 AuxInfo=1/0/N:13,12,14,15,16,17,11,9,10,7,8,6,4,5,3,2,1/E:(3,4,5,6)(13,14)/CRV:15.1,17.4/rA:46P4OO1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s6;s7;s10;s9;s11;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18505.inp" -scrdir="/scratch/" chk=000227726-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227726 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 31 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 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000369 0.000084 0.081409 0.025456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.610452e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1502.2588379254 236 536 236 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.11436099999986 AuxInfo=1/0/N:13,12,14,15,16,17,11,9,10,7,8,6,4,5,3,2,1/E:(3,4,5,6)(13,14)/CRV:15.1,17.4/rA:46P4OO1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s6;s7;s10;s9;s11;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.752235 0.000000 1.605073 2.791972 0.000000 1.737508 2.616785 2.932864 0.000000 1.736948 2.872231 2.739016 2.715011 0.000000 3.932259 2.487004 4.147820 4.836063 5.139136 0.000000 5.186235 3.829588 5.176293 6.297066 6.184993 1.556383 0.000000 2.771982 1.488220 3.156608 4.013959 3.707337 1.541013 2.507238 0.000000 4.059690 3.041675 3.944068 4.712456 5.599573 1.554278 2.607181 2.576046 0.000000 6.498046 5.079725 6.453847 7.416383 7.629109 2.609521 1.545144 3.923905 3.139109 0.000000 7.753161 6.370025 7.624391 8.811081 8.725980 3.979101 2.573152 5.072156 4.607748 1.546215 0.000000 4.268945 3.789769 3.548985 5.175513 5.779525 2.623525 3.187625 3.176178 1.546562 3.783230 4.994743 0.000000 9.060129 7.642692 8.918847 9.984321 10.137037 5.184624 3.954695 6.441584 5.559238 2.576600 1.543942 5.969069 0.000000 2.757609 4.025857 3.605979 1.476228 3.178255 6.262854 7.696043 5.369702 6.035011 8.837319 10.222629 6.300794 11.404439 0.000000 2.808308 2.925541 3.814521 1.475556 4.065185 4.634968 6.186033 4.273199 4.283689 7.053156 8.542546 5.019753 9.549201 2.488165 0.000000 2.796767 3.374270 4.114593 3.185326 1.470986 5.717435 6.772242 4.338707 6.381360 8.177542 9.257983 6.839727 10.652043 3.600710 4.374972 0.000000 2.776752 3.918629 3.040680 4.027872 1.472453 5.818974 6.600876 4.318127 6.313721 8.113771 9.040953 6.195267 10.517063 4.286610 5.399774 2.507755 0.000000 4.321467 2.654467 4.866595 4.920046 5.463957 1.111666 2.167839 2.147773 2.163683 2.842581 4.232779 3.542827 5.293203 6.392955 4.510258 5.782739 6.333339 0.000000 5.450050 4.014663 5.633944 6.611399 6.176985 2.181067 1.110960 2.680884 3.545452 2.170483 2.747115 4.194566 4.205804 8.015438 6.609617 6.584716 6.548965 2.482507 0.000000 5.227413 4.169388 4.904518 6.530357 6.180797 2.195627 1.109756 2.745937 2.904014 2.176692 2.830938 2.906856 4.253470 7.839735 6.586488 6.954799 6.371269 3.091516 1.774512 0.000000 3.385732 2.092966 3.954331 4.635915 3.853405 2.184661 2.682223 1.106914 3.531493 4.135735 5.066153 4.176521 6.500998 5.958474 4.992480 4.212980 4.364995 2.498889 2.377992 3.004271 0.000000 2.721568 2.132868 2.553386 4.243264 3.616476 2.194006 2.822376 1.107893 2.827598 4.279856 5.301807 2.839579 6.712461 5.442760 4.712202 4.556164 3.899172 3.083041 3.123416 2.604029 1.806475 0.000000 3.533405 2.670280 3.636236 3.838656 5.181348 2.170235 3.537955 2.793820 1.107319 4.127360 5.635864 2.172611 6.551692 5.138143 3.242343 5.909862 6.081040 2.455751 4.339484 3.895102 3.803666 3.147824 0.000000 5.107387 3.987908 5.022424 5.585457 6.657298 2.174895 2.860693 3.512425 1.107840 2.804304 4.290292 2.183631 4.971392 6.905803 4.931420 7.358209 7.411001 2.446228 3.846603 3.305256 4.341054 3.853757 1.769061 0.000000 6.711716 5.143982 6.897439 7.422008 7.852443 2.803309 2.182834 4.200594 3.382318 1.110436 2.181099 4.380644 2.814185 8.877949 6.900277 8.238188 8.503180 2.585919 2.561329 3.094193 4.351630 4.793746 4.183360 2.883107 0.000000 6.616226 5.351443 6.389577 7.460057 7.917411 2.899520 2.187052 4.298848 2.840421 1.108254 2.174293 3.266562 2.787428 8.829459 7.009278 8.599146 8.407060 3.271585 3.091596 2.508184 4.752356 4.513698 3.864014 2.284880 1.776625 0.000000 7.897395 6.440543 7.923941 8.987778 8.689820 4.230976 2.805625 5.134777 5.165885 2.179497 1.109370 5.683408 2.182300 10.415630 8.793915 9.081550 8.988344 4.350510 2.518717 3.184328 4.889086 5.459829 6.127678 4.967475 2.527703 3.089571 0.000000 7.790257 6.583603 7.459702 8.997292 8.718197 4.277093 2.787510 5.189056 4.817179 2.177903 1.109427 4.862925 2.181722 10.351555 8.863128 9.380340 8.864028 4.776125 3.030696 2.590192 5.219819 5.186408 5.902691 4.643219 3.094033 2.534728 1.774668 0.000000 3.496854 3.402575 2.536592 4.590748 4.926763 2.940353 3.629278 2.917763 2.203732 4.550128 5.702269 1.104813 6.823948 5.608126 4.729915 6.110707 5.224999 3.918619 4.475218 3.216810 3.933777 2.299866 2.510597 3.108388 5.167725 4.203771 6.269250 5.482088 0.000000 4.864645 4.572215 4.044873 5.521497 6.469335 3.563652 4.166773 4.182721 2.188922 4.504129 5.707577 1.105814 6.481240 6.516181 5.215199 7.567945 6.920312 4.344473 5.217564 3.916488 5.222325 3.864912 2.520568 2.484798 5.031525 3.776773 6.504496 5.582403 1.779135 0.000000 5.071119 4.491469 4.275482 6.149405 6.431102 2.895920 2.874548 3.551200 2.211516 3.326610 4.287773 1.106185 5.262066 7.291060 6.059326 7.492813 6.676611 3.888945 3.899909 2.326123 4.381198 3.116691 3.108883 2.584601 4.145302 2.772165 5.046592 3.982603 1.797486 1.781977 0.000000 9.262191 7.734013 9.288983 10.037301 10.354205 5.330548 4.285701 6.660031 5.742164 2.843216 2.198404 6.401048 1.106537 11.484692 9.484866 10.747945 10.866079 5.207699 4.461019 4.823795 6.686372 7.094674 6.630934 5.055340 2.628676 3.144802 2.550084 3.108503 7.288857 6.891568 5.846127 0.000000 9.171753 7.855739 8.894900 10.047957 10.378780 5.369164 4.274421 6.703070 5.431428 2.843847 2.197801 5.682593 1.106434 11.428316 9.552293 11.003719 10.762784 5.572486 4.770409 4.451501 6.933556 6.885609 6.425375 4.738875 3.182947 2.601462 3.108375 2.546331 6.621248 6.026107 4.952453 1.785713 0.000000 9.941197 8.542966 9.761377 10.947796 10.929140 6.118172 4.771865 7.272980 6.571666 3.540116 2.204374 6.881717 1.105648 12.364690 10.576399 11.435755 11.215298 6.258858 4.877079 4.951005 7.236691 7.486630 7.589293 6.038155 3.827734 3.806557 2.529410 2.530673 7.686307 7.413257 6.086826 1.787375 1.787092 0.000000 3.313312 4.629234 3.730898 2.155913 3.998078 6.628265 8.061316 5.876152 6.144685 9.121690 10.533838 6.239829 11.654652 1.110414 2.795805 4.631829 4.932660 6.840678 8.510879 8.135088 6.603573 5.837510 5.220153 6.966931 9.209337 8.979743 10.834427 10.618953 5.560300 6.273593 7.266836 11.770712 11.573778 12.635192 0.000000 3.626351 4.640868 4.660100 2.116235 3.852982 6.916040 8.390559 6.075988 6.747549 9.483996 10.894504 7.181792 12.040761 1.106899 2.745123 3.876319 5.048371 6.887509 8.651335 8.641714 6.577254 6.293623 5.789941 7.543418 9.412386 9.518523 11.039469 11.108277 6.569300 7.387302 8.190953 12.033952 12.099736 13.018407 1.798252 0.000000 2.778623 4.290523 3.517506 2.124151 2.642368 6.620261 7.949510 5.522275 6.534741 9.210544 10.513324 6.661986 11.782954 1.102860 3.430152 3.144987 3.521667 6.847577 8.188432 7.992460 6.003657 5.460533 5.755013 7.494049 9.337282 9.261466 10.652311 10.560121 5.836933 6.968461 7.570890 11.931069 11.849903 12.692397 1.797792 1.791654 0.000000 3.349992 3.633984 3.933820 2.155985 4.773020 4.989104 6.515849 4.810017 4.286230 7.265359 8.781064 4.829473 9.702026 2.804548 1.110966 5.292945 5.978143 4.980540 7.094457 6.833610 5.674582 5.101438 3.198459 4.847594 7.167829 7.050257 9.161313 9.055463 4.592703 4.790024 5.923408 9.675231 9.577626 10.752569 2.655579 3.167044 3.807592 0.000000 2.865651 2.317733 3.888216 2.116855 4.225819 3.700586 5.254162 3.538811 3.475639 6.058279 7.550612 4.462984 8.535243 3.423922 1.099429 4.499552 5.543400 3.457885 5.664684 5.766170 4.243921 4.155396 2.487210 4.066382 5.843651 6.073771 7.780088 7.939060 4.338419 4.780348 5.438684 8.432336 8.582985 9.563487 3.803622 3.723282 4.232995 1.803586 0.000000 3.666944 3.721212 4.823385 2.109335 4.625589 5.472364 7.021030 5.127977 5.219995 7.833195 9.323733 6.073206 10.285101 2.725507 1.107059 4.621418 6.038233 5.171545 7.361276 7.515358 5.716444 5.671564 4.174777 5.766609 7.558079 7.841549 9.514843 9.725874 5.826574 6.250262 7.103121 10.125594 10.328333 11.319731 3.129132 2.514642 3.720334 1.798116 1.790777 0.000000 2.813829 3.145594 4.345090 2.659637 2.116453 5.550465 6.757015 4.357710 6.134000 8.051951 9.236626 6.784382 10.548811 3.193964 3.625396 1.102635 3.438642 5.444075 6.625530 7.084877 4.328634 4.777244 5.531019 7.029231 7.982133 8.445299 9.090178 9.472573 6.171353 7.445463 7.531149 10.545744 10.880210 11.393401 4.280281 3.260047 3.058086 4.632704 3.766543 3.697638 0.000000 3.399266 3.531641 4.649182 4.042821 2.147328 5.604341 6.472831 4.209682 6.513209 7.893075 8.847202 7.040341 10.268421 4.652863 5.087370 1.110435 2.830498 5.627084 6.113221 6.688550 3.804630 4.504691 6.193141 7.457904 7.945207 8.442389 8.551015 8.983856 6.375497 7.881322 7.567392 10.356953 10.719474 10.985934 5.673431 4.919088 4.238092 6.054471 4.998073 5.348503 1.797501 0.000000 3.631207 4.442188 4.810554 3.815045 2.120114 6.809801 7.853482 5.413166 7.419009 9.273885 10.336569 7.799579 11.744174 3.818461 5.080837 1.107690 2.770963 6.886097 7.653195 7.989691 5.280401 5.544908 6.906057 8.408948 9.345642 9.684466 10.145761 10.427999 7.006776 8.481875 8.466384 11.850305 12.094818 12.514656 4.839546 3.955331 3.150673 5.949355 5.372320 5.205074 1.793016 1.797564 0.000000 3.414939 4.131316 3.704861 4.799739 2.148638 5.772228 6.340218 4.241225 6.501738 7.882894 8.663519 6.433060 10.179168 5.244185 6.077214 2.799877 1.110550 6.280481 6.126378 6.097248 4.031515 3.848307 6.422150 7.573564 8.295777 8.296107 8.500402 8.465499 5.529806 7.278019 6.765503 10.546706 10.517872 10.799782 5.950386 5.947932 4.539647 6.734140 6.050847 6.710260 3.808939 2.669526 3.141196 0.000000 2.750160 4.018999 2.401141 4.156891 2.107088 5.654737 6.386074 4.250670 5.953972 7.865360 8.786081 5.586524 10.238617 4.418893 5.466020 3.431106 1.102681 6.326989 6.484571 6.009864 4.500122 3.591482 5.784850 7.061222 8.362828 8.039435 8.850377 8.512587 4.544402 6.245228 6.035790 10.669601 10.389361 10.936874 4.841213 5.341090 3.723119 5.862052 5.614850 6.248001 4.220724 3.805371 3.769263 1.800751 0.000000 3.593314 4.878429 3.862968 4.534642 2.122132 6.896414 7.706948 5.399703 7.342043 9.218626 10.145025 7.197431 11.623913 4.449589 5.984946 2.804948 1.107657 7.371562 7.637629 7.473196 5.424934 4.998886 7.035759 8.440012 9.591930 9.503120 10.076357 9.958106 6.195558 7.857378 7.709675 11.968273 11.868191 12.316373 5.085680 5.108517 3.495255 6.547740 6.279863 6.508871 3.777227 3.244511 2.611274 1.798418 1.798325 0.000000 C12H29N2O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.11436099999986 AuxInfo=1/0/N:13,12,14,15,16,17,11,9,10,7,8,6,4,5,3,2,1/E:(3,4,5,6)(13,14)/CRV:15.1,17.4/rA:46P4OO1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s6;s7;s10;s9;s11;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7843270 0.1638381 0.1538450 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= 13530 NPrTT= 65423 LenC2= 11808 LenP2D= 35941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.88D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1074.16858732813 -1073.97732147344 0.191265854683 -1074.36311481898 -0.385793345539 -1073.47020483606 0.892909982927 -1074.75365728449 -1.283452448429 -1074.78142201406 -0.027764729576 -1074.78618850068 -0.004766486618 -1074.78652249604 -0.000333995359 -1074.78656884611 -0.000046350074 -1074.78657229701 -0.000003450902 -1074.78678829696 -0.000215999949 -1074.78678880423 -0.000000507267 -1074.78678889924 -0.000000095010 -1074.78678908103 -0.000000181787 -1074.78678908884 -0.000000007812 -1074.78678909092 -0.000000002083 -1074.78678909112 -0.000000000202 -1074.78678909111 0.000000000011 -1074.78678909114 -0.000000000032 -1074.78678909 19 1.069828850645e+03 -5.523929198689e+03 1.877054721028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907431. IVT= 188962 IEndB= 188962 NGot= 939524096 MDV= 548272574 LenX= 548272574 LenY= 548216437 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= 27966 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397731783. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.72D+02 3.07D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 5.80D+01 1.87D+00. 138 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.20D-01 5.96D-02. 137 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 2.07D-05 3.10D-04. 55 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 8.09D-10 1.96D-06. 4 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 3.37D-14 3.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 610 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.250 -1.043 167.466 -2.847 -1.153 148.631 280.173 -3.040 264.488 -7.979 -5.292 279.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3574.800S Sun Jan 7 13:15:39 2018 -76.48079 -18.76980 -18.71900 -14.01181 -14.01154 -9.93728 -9.92333 -9.92291 -9.91775 -9.91770 -9.89410 -9.88566 -9.88562 -9.88329 -9.87720 -9.87693 -9.86027 -6.45049 -4.66744 -4.66643 -4.66579 -0.93233 -0.86829 -0.83097 -0.82380 -0.73260 -0.69784 -0.65080 -0.64944 -0.64649 -0.64011 -0.61523 -0.57253 -0.56561 -0.55026 -0.51314 -0.49524 -0.47721 -0.45394 -0.44806 -0.42291 -0.41800 -0.40767 -0.40604 -0.40288 -0.39485 -0.38830 -0.37864 -0.36875 -0.35629 -0.35117 -0.34942 -0.34677 -0.34255 -0.33937 -0.33433 -0.33273 -0.33181 -0.32380 -0.31735 -0.30187 -0.29123 -0.28472 -0.28088 -0.27604 -0.26553 -0.26248 -0.26048 -0.24126 -0.22648 -0.21673 -0.19274 -0.18677 -0.01446 0.03368 0.05743 0.06562 0.07956 0.08626 0.08671 0.09274 0.10311 0.10550 0.10766 0.11290 0.11646 0.11905 0.12330 0.13132 0.13650 0.13964 0.14891 0.15320 0.15641 0.15779 0.16296 0.16873 0.17363 0.17597 0.17883 0.18126 0.18713 0.19002 0.19240 0.19491 0.19706 0.19859 0.20150 0.20343 0.20649 0.20937 0.21641 0.21954 0.22807 0.23387 0.23802 0.24005 0.25088 0.25474 0.26077 0.26972 0.27556 0.28001 0.28842 0.29716 0.30239 0.31037 0.31768 0.32530 0.33539 0.33801 0.34390 0.34732 0.35163 0.35860 0.36909 0.37351 0.37672 0.37824 0.39602 0.41005 0.42283 0.42903 0.45003 0.45846 0.47173 0.49040 0.49612 0.50398 0.51612 0.53003 0.54051 0.56159 0.56632 0.57333 0.59205 0.60354 0.63608 0.64222 0.64956 0.68259 0.70739 0.71041 0.75604 0.77198 0.80113 0.84577 0.85971 0.86275 0.87597 0.89881 0.90915 0.91138 0.93824 0.94532 0.95116 0.96672 0.98146 0.99272 1.00189 1.01732 1.02282 1.03391 1.04995 1.05490 1.05855 1.07409 1.08429 1.09335 1.09448 1.10485 1.11441 1.12029 1.13187 1.13977 1.14589 1.14776 1.15629 1.16952 1.19339 1.20519 1.20955 1.22504 1.24251 1.24600 1.26905 1.29759 1.31901 1.32908 1.35918 1.40641 1.42540 1.51840 1.60086 1.73208 4.73632 4.74714 4.80246 6.29465 22.47763 22.51562 22.52104 22.55788 22.58062 22.58627 22.60778 22.61831 22.65772 22.68210 22.69023 22.69796 31.46613 31.49676 41.51711 41.54534 166.66343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 P 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 H H H H H H H H H H H 1.375299 -0.532185 -0.632026 -0.493321 -0.475452 0.008685 -0.422389 -0.327075 -0.407941 -0.364543 -0.354944 -0.737679 -0.697881 -0.564630 -0.578172 -0.567964 -0.580678 0.202969 0.182437 0.199910 0.203904 0.233078 0.211107 0.202541 0.188014 0.205121 0.192791 0.196243 0.275680 0.207206 0.205771 0.209611 0.210956 0.215253 0.229482 0.221803 0.246678 0.217774 0.272793 0.218680 0.256047 0.222138 0.217380 0.212042 0.277120 0.218365 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 P O O N N C C C C C C C C C C C C 1.375299 -0.532185 -0.632026 -0.493321 -0.475452 0.211653 -0.040042 0.109907 0.005706 0.028591 0.034091 -0.049021 -0.062059 0.133333 0.131075 0.127601 0.126849 0.00000 4.99478095e-01 -3.20984505e-01 -1.04465409e+00 2.13250071e+02 -1.04256509e+00 1.67466102e+02 -2.84705599e+00 -1.15325925e+00 1.48630769e+02 -15.2309 -5.4284 -0.0010 0.0013 0.0017 13.0803 22.0395 24.0260 36.9333 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1252 22.6688 36.7442 49.8506 60.9652 72.3171 75.5519 86.1838 102.0838 106.2046 121.5252 139.0975 161.5179 170.9892 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