Gaussian 09 GINC-KIMIK2025 CBGUSER 000201237 EM64L-G09RevD.01 4-Nov-2017 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 260.2053999999998 0 1 AuxInfo=1/0/N:21,20,18,19,14,15,17,13,7,8,12,11,16,6,9,10,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:39ONNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s5;s6;s2s7;s6;s3s9;s4;s9;s10;s11;s11;s1s12;s13s16;s14;s15;s18s19;s1;s4;s7;s7;s8;s8;s2;s3;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20618.inp" -scrdir="/scratch/" chk=000201237.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201237 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 21 16 21 4 8 27 5 10 28 5 11 22 6 7 9 8 23 24 25 26 10 12 13 14 15 16 29 17 30 18 31 19 32 17 33 20 34 20 35 36 37 38 39 1.3836 1.4462 1.5055 1.4971 1.0257 1.4023 1.4114 1.0006 1.5019 1.5187 1.1278 1.3936 1.4836 1.4353 1.5452 1.1069 1.1121 1.1115 1.1117 1.4397 1.4095 1.4106 1.4018 1.4021 1.3849 1.082 1.3781 1.0865 1.3981 1.0879 1.3971 1.0931 1.4307 1.088 1.3984 1.0884 1.399 1.0889 1.0882 1.0937 1.0938 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 8 5 5 10 2 2 2 5 5 11 3 3 4 5 5 7 6 6 6 8 8 23 2 2 2 7 7 25 6 6 10 3 3 9 4 4 14 9 9 16 10 10 17 11 11 18 11 11 19 1 1 12 13 13 16 14 14 20 15 15 20 18 18 19 1 1 1 37 37 38 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 8 27 27 10 28 28 5 11 22 11 22 22 4 6 6 7 9 9 8 23 24 23 24 24 7 25 26 25 26 26 10 12 12 9 13 13 14 15 15 16 29 29 17 30 30 18 31 31 19 32 32 12 17 17 16 33 33 20 34 34 20 35 35 19 36 36 37 38 39 38 39 39 117.5686 113.02 108.8892 109.9247 107.6342 125.969 125.9303 108.3061 108.35 111.3937 111.5683 107.5642 109.6745 124.9574 110.0095 124.9571 122.0625 107.564 130.3384 110.2702 111.2257 109.0366 109.9498 109.6784 106.6008 110.6022 112.8261 107.1019 109.3588 109.5169 107.3207 106.7356 133.6306 119.6337 108.0407 129.9683 121.9855 119.7646 120.3056 119.9251 117.0687 119.7141 123.2171 117.8307 120.7476 121.4217 119.8866 120.4782 119.6346 119.9536 119.2495 120.7954 125.6207 110.8795 123.4997 119.9814 121.8712 118.1473 120.1759 119.8459 119.978 120.1354 119.844 120.0206 119.9231 120.0487 120.0281 110.3209 110.3368 101.8905 111.8238 111.0326 111.0194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 21 21 16 16 16 8 8 8 27 27 27 4 4 4 27 27 27 10 10 28 28 5 5 28 28 2 2 11 11 22 22 2 2 5 5 22 22 3 3 4 4 5 5 5 9 9 9 5 5 7 7 6 6 6 23 23 23 24 24 24 6 6 12 12 6 6 10 10 3 3 9 9 4 4 15 15 4 4 14 14 9 9 29 29 10 10 30 30 11 11 31 31 11 11 32 32 1 1 12 12 14 14 34 34 15 15 35 35 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 21 21 21 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 10 10 10 10 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 12 17 37 38 39 5 11 22 5 11 22 7 25 26 7 25 26 4 6 4 6 9 13 9 13 3 6 3 6 3 6 14 15 14 15 14 15 7 9 7 9 8 23 24 8 23 24 10 12 10 12 2 25 26 2 25 26 2 25 26 3 13 3 13 16 29 16 29 17 30 17 30 18 31 18 31 19 32 19 32 1 17 1 17 16 33 16 33 20 34 20 34 20 35 20 35 13 33 13 33 19 36 19 36 18 36 18 36 -0.5732 179.4776 62.3317 -61.7266 -179.6933 -47.7297 -168.9066 70.3691 -170.1908 68.6322 -52.092 65.4478 -57.4023 -175.2718 -172.671 64.4789 -53.3907 -178.2042 -1.2482 9.2818 -173.7622 1.2576 -179.5942 173.7753 -7.0765 -165.6496 17.8408 -46.4834 137.007 73.8379 -102.6717 -130.5513 50.2375 110.3086 -68.9027 -8.766 172.0228 178.7865 0.7349 -4.2575 177.6909 18.3242 140.5754 -102.1512 -164.113 -41.8618 75.4115 0.0559 -179.8273 -177.7778 2.3391 -47.0515 77.7932 -164.8627 -170.0514 -45.2066 72.1374 73.0378 -162.1175 -44.7734 -0.8124 179.9572 179.0903 -0.1401 -179.981 -0.1038 0.1477 -179.9751 -179.0008 1.0397 0.0443 -179.9152 -179.0933 1.1937 0.1209 -179.5921 179.2006 -1.243 -0.0093 179.5471 179.985 -0.0719 0.1125 -179.9444 0.0355 -179.9129 179.9947 0.0463 -0.0951 -179.9319 179.6203 -0.2165 -0.1284 179.8628 -179.6779 0.3133 179.9285 -0.1211 -0.022 179.9284 -0.0423 -179.9302 179.7942 -0.0937 0.1544 -179.9577 -179.8368 0.0511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11502 LenP2D= 36914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.35D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00358 0.00554 0.00748 0.00817 0.01083 0.01272 0.01431 0.01553 0.01614 0.01687 0.01722 0.01747 0.01909 0.01910 0.01984 0.02039 0.02061 0.02089 0.02099 0.02105 0.02107 0.02111 0.02112 0.02120 0.02135 0.02157 0.02199 0.02491 0.03748 0.04352 0.05071 0.05495 0.05725 0.06109 0.07022 0.08297 0.08839 0.08900 0.09908 0.10017 0.10570 0.12103 0.14064 0.14869 0.15845 0.15995 0.15999 0.16000 0.16000 0.16000 0.16004 0.16024 0.16032 0.16086 0.16714 0.18010 0.19639 0.21995 0.22017 0.22501 0.23262 0.23505 0.23741 0.24012 0.24240 0.24801 0.24891 0.25354 0.26087 0.27627 0.30008 0.30817 0.30956 0.31734 0.32319 0.32365 0.32497 0.32572 0.32942 0.33598 0.34023 0.34364 0.34383 0.34456 0.34935 0.34970 0.35005 0.35040 0.35058 0.35198 0.35366 0.36099 0.37743 0.39196 0.39823 0.41550 0.41680 0.41724 0.41941 0.42935 0.43368 0.43723 0.44705 0.45357 0.45779 0.45898 0.46686 0.47570 0.47839 0.49846 0.51392 RFO step: Lambda=-1.23115674D-07. 1 2 3 0.00147422 0.00000105 0.00000000 0.00000185 0.00000174 0.00000174 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.67059 2.75909 2.80780 2.80502 1.94081 2.64633 2.65229 1.92417 2.86136 2.89559 2.12268 2.63477 2.85113 2.73791 2.92858 2.09448 2.09469 2.11360 2.08808 2.72172 2.68905 2.66805 2.67562 2.67990 2.66465 2.06733 2.65588 2.07020 2.67506 2.07488 2.66595 2.06959 2.69964 2.06735 2.67005 2.07095 2.67740 2.07119 2.07096 2.09505 2.09494 2.07951 2.04278 2.00231 1.94259 1.97535 1.89762 2.17845 2.20070 1.86030 1.93547 1.95125 1.96610 1.88223 1.86919 2.16931 1.91635 2.19713 2.12424 1.86702 2.29190 1.90051 1.94425 1.93195 1.90752 1.90837 1.87082 1.92453 1.95708 1.88471 1.89429 1.92318 1.87962 1.86856 2.32669 2.08792 1.87516 2.28234 2.12569 2.10352 2.09878 2.08070 2.06212 2.09605 2.12501 2.05931 2.12498 2.09889 2.10435 2.08643 2.09232 2.09975 2.06783 2.11555 2.17146 1.98933 2.12239 2.10892 2.11592 2.05834 2.09323 2.09397 2.09595 2.09923 2.09253 2.09143 2.08909 2.09704 2.09705 1.94582 1.94556 1.83891 1.90650 1.91286 1.91304 -0.00278 3.13831 1.06760 -1.06806 3.14132 -0.84009 -2.98585 1.21263 -3.11145 1.02597 -1.05873 1.18977 -0.92321 -2.99126 -2.83821 1.33200 -0.73606 -3.12447 -0.01135 0.13252 -3.03754 0.00829 -3.13412 3.03262 -0.10978 -2.90712 0.26753 -0.78065 2.39401 1.27827 -1.83026 -2.31373 0.84858 1.88612 -1.23476 -0.18047 2.98184 -3.13870 0.00963 -0.02614 3.12219 0.29823 2.40322 -1.80016 -2.85194 -0.74695 1.33286 -0.00437 -3.14053 -3.13834 0.00869 -0.82522 1.32483 -2.90410 -2.95266 -0.80262 1.25165 1.28767 -2.84548 -0.79121 -0.00238 3.13994 3.13466 -0.00620 3.14042 -0.00483 0.00480 -3.14045 -3.13715 0.00311 0.00352 -3.13940 -3.11710 0.03853 0.00399 -3.12356 3.12024 -0.03235 -0.00090 3.12969 3.13999 -0.00106 0.00212 -3.13893 0.00035 3.14118 -3.13994 0.00089 -0.00305 -3.13720 3.12445 -0.00970 -0.00312 3.13967 -3.13340 0.00939 3.14050 -0.00036 -0.00158 3.14075 -0.00099 -3.13816 3.13315 -0.00402 0.00406 3.14124 -3.13873 -0.00155 -0.00007 0.00002 0.00003 0.00006 0.00006 -0.00002 -0.00001 0.00002 -0.00003 0.00006 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00006 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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-0.00160 0.00045 0.00030 0.00024 0.00009 0.00057 0.00071 0.00073 0.00075 0.00090 0.00092 -0.00007 -0.00008 -0.00023 -0.00024 -0.00063 -0.00084 -0.00073 -0.00061 -0.00081 -0.00071 -0.00069 -0.00089 -0.00079 -0.00019 -0.00007 -0.00018 -0.00006 0.00006 -0.00003 0.00004 -0.00005 0.00016 0.00012 0.00002 -0.00003 0.00034 0.00056 -0.00002 0.00021 -0.00034 -0.00037 0.00001 -0.00002 -0.00005 0.00001 0.00004 0.00010 0.00004 -0.00004 0.00008 0.00001 0.00006 0.00011 -0.00017 -0.00011 -0.00005 0.00012 -0.00002 0.00015 0.00000 0.00007 -0.00005 0.00002 -0.00009 -0.00013 -0.00015 -0.00018 0.00009 0.00012 -0.00008 -0.00005 -0.00024 0.00011 0.00004 0.00011 0.00011 -0.00005 0.00002 0.00003 -0.00008 0.00029 -0.00011 0.00006 -0.00006 0.00001 -0.00004 0.00001 0.00001 -0.00005 0.00001 -0.00013 0.00009 0.00007 0.00001 -0.00007 -0.00006 0.00006 -0.00016 0.00003 0.00000 0.00004 0.00004 -0.00001 0.00017 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00013 0.00020 -0.00024 -0.00013 -0.00001 0.00011 -0.00015 0.00012 -0.00003 0.00009 -0.00005 0.00009 -0.00019 -0.00001 -0.00002 0.00001 -0.00003 -0.00003 0.00005 -0.00001 0.00006 -0.00002 0.00019 -0.00014 -0.00009 -0.00017 0.00011 -0.00008 0.00002 0.00007 0.00007 0.00002 0.00007 -0.00008 0.00003 -0.00014 0.00011 -0.00010 0.00008 0.00001 0.00004 -0.00007 0.00002 -0.00005 -0.00015 0.00020 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00005 0.00002 0.00022 -0.00024 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00003 -0.00008 -0.00011 0.00002 0.00003 0.00007 0.00008 -0.00006 0.00001 0.00011 0.00020 0.00016 0.00066 0.00067 0.00088 0.00089 0.00090 0.00111 -0.00016 -0.00014 -0.00024 -0.00045 -0.00043 -0.00052 -0.00015 -0.00086 0.00039 -0.00032 0.00049 0.00035 -0.00004 -0.00018 -0.00148 -0.00065 -0.00147 -0.00065 -0.00169 -0.00086 -0.00177 -0.00145 -0.00186 -0.00154 -0.00181 -0.00149 0.00066 0.00087 -0.00006 0.00015 0.00071 0.00098 0.00090 0.00044 0.00072 0.00063 -0.00055 -0.00034 -0.00032 -0.00011 -0.00053 -0.00049 -0.00036 -0.00072 -0.00068 -0.00055 -0.00064 -0.00061 -0.00047 0.00004 0.00017 -0.00013 -0.00001 -0.00020 -0.00017 0.00003 0.00006 0.00014 0.00012 -0.00002 -0.00003 0.00035 0.00050 0.00003 0.00018 -0.00036 -0.00045 -0.00004 -0.00013 0.00006 -0.00001 0.00002 -0.00005 0.00003 -0.00005 0.00005 -0.00003 0.00004 0.00008 -0.00011 -0.00007 -0.00001 0.00008 0.00008 0.00017 -0.00008 0.00000 -0.00001 0.00006 -0.00009 -0.00008 -0.00013 -0.00013 0.00008 0.00007 -0.00002 -0.00002 2.67035 2.75919 2.80785 2.80513 1.94092 2.64628 2.65231 1.92420 2.86128 2.89588 2.12257 2.63483 2.85107 2.73791 2.92854 2.09449 2.09469 2.11355 2.08809 2.72158 2.68915 2.66812 2.67563 2.67983 2.66459 2.06740 2.65572 2.07023 2.67506 2.07492 2.66599 2.06959 2.69981 2.06738 2.67007 2.07096 2.67740 2.07120 2.07097 2.09506 2.09496 2.07951 2.04264 2.00251 1.94234 1.97522 1.89761 2.17855 2.20055 1.86041 1.93544 1.95134 1.96605 1.88232 1.86899 2.16930 1.91634 2.19714 2.12422 1.86699 2.29195 1.90050 1.94432 1.93193 1.90771 1.90823 1.87073 1.92435 1.95719 1.88462 1.89431 1.92325 1.87969 1.86858 2.32676 2.08784 1.87519 2.28220 2.12580 2.10342 2.09887 2.08071 2.06216 2.09598 2.12504 2.05927 2.12483 2.09909 2.10435 2.08645 2.09229 2.09975 2.06783 2.11555 2.17150 1.98934 2.12235 2.10895 2.11614 2.05810 2.09323 2.09398 2.09595 2.09924 2.09250 2.09144 2.08907 2.09703 2.09707 1.94574 1.94545 1.83893 1.90653 1.91293 1.91312 -0.00284 3.13831 1.06770 -1.06786 3.14148 -0.83943 -2.98518 1.21351 -3.11056 1.02687 -1.05762 1.18961 -0.92335 -2.99150 -2.83866 1.33157 -0.73658 -3.12463 -0.01221 0.13292 -3.03785 0.00878 -3.13377 3.03258 -0.10997 -2.90860 0.26688 -0.78212 2.39336 1.27659 -1.83112 -2.31550 0.84713 1.88426 -1.23629 -0.18228 2.98036 -3.13804 0.01050 -0.02620 3.12234 0.29894 2.40420 -1.79926 -2.85150 -0.74623 1.33349 -0.00493 -3.14088 -3.13865 0.00858 -0.82575 1.32433 -2.90445 -2.95338 -0.80330 1.25110 1.28702 -2.84608 -0.79168 -0.00234 3.14010 3.13453 -0.00621 3.14022 -0.00500 0.00483 -3.14039 -3.13702 0.00323 0.00350 -3.13943 -3.11675 0.03903 0.00402 -3.12339 3.11988 -0.03280 -0.00094 3.12956 3.14005 -0.00107 0.00215 -3.13898 0.00038 3.14113 -3.13989 0.00086 -0.00302 -3.13712 3.12434 -0.00976 -0.00313 3.13976 -3.13332 0.00956 3.14042 -0.00036 -0.00160 3.14081 -0.00107 -3.13824 3.13302 -0.00415 0.00414 3.14131 -3.13875 -0.00158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.006527 0.001474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.528011e-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 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 21 16 21 4 8 27 5 10 28 5 11 22 6 7 9 8 23 24 25 26 10 12 13 14 15 16 29 17 30 18 31 19 32 17 33 20 34 20 35 36 37 38 39 1.4132 1.46 1.4858 1.4844 1.027 1.4004 1.4035 1.0182 1.5142 1.5323 1.1233 1.3943 1.5088 1.4488 1.5497 1.1084 1.1085 1.1185 1.105 1.4403 1.423 1.4119 1.4159 1.4181 1.4101 1.094 1.4054 1.0955 1.4156 1.098 1.4108 1.0952 1.4286 1.094 1.4129 1.0959 1.4168 1.096 1.0959 1.1087 1.1086 1.1004 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 4 4 8 5 5 10 2 2 2 5 5 11 3 3 4 5 5 7 6 6 6 8 8 23 2 2 2 7 7 25 6 6 10 3 3 9 4 4 14 9 9 16 10 10 17 11 11 18 11 11 19 1 1 12 13 13 16 14 14 20 15 15 20 18 18 19 1 1 1 37 37 38 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 8 27 27 10 28 28 5 11 22 11 22 22 4 6 6 7 9 9 8 23 24 23 24 24 7 25 26 25 26 26 10 12 12 9 13 13 14 15 15 16 29 29 17 30 30 18 31 31 19 32 32 12 17 17 16 33 33 20 34 34 20 35 35 19 36 36 37 38 39 38 39 39 117.0425 114.7237 111.3021 113.1792 108.7258 124.8158 126.0909 106.5872 110.8942 111.7985 112.6494 107.844 107.0964 124.2924 109.7989 125.8865 121.7102 106.9722 131.3162 108.8914 111.3975 110.6924 109.2926 109.3416 107.19 110.2674 112.1326 107.9857 108.5351 110.1903 107.6945 107.0606 133.3097 119.629 107.4387 130.7682 121.7931 120.5228 120.2515 119.2152 118.1507 120.0946 121.7543 117.9899 121.7523 120.2577 120.5703 119.5439 119.8809 120.307 118.4778 121.2121 124.4158 113.9801 121.6042 120.8323 121.2333 117.9344 119.9335 119.9758 120.0894 120.2771 119.893 119.8299 119.6962 120.1514 120.1519 111.4874 111.4725 105.3621 109.2344 109.599 109.6091 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 21 21 16 16 16 8 8 8 27 27 27 4 4 4 27 27 27 10 10 28 28 5 5 28 28 2 2 11 11 22 22 2 2 5 5 22 22 3 3 4 4 5 5 5 9 9 9 5 5 7 7 6 6 6 23 23 23 24 24 24 6 6 12 12 6 6 10 10 3 3 9 9 4 4 15 15 4 4 14 14 9 9 29 29 10 10 30 30 11 11 31 31 11 11 32 32 1 1 12 12 14 14 34 34 15 15 35 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 16 16 21 21 21 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 10 10 10 10 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 12 17 37 38 39 5 11 22 5 11 22 7 25 26 7 25 26 4 6 4 6 9 13 9 13 3 6 3 6 3 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 260.2053999999998 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0.20331 1.17421 0.81388 0.73970 0.39230 0.89148 0.90634 0.84742 -0.07357 -0.05290 0.21126 1.17422 0.81418 0.72234 0.63651 0.88973 0.88635 0.91785 0.12362 0.13078 0.18788 1.17435 0.81423 0.73066 0.63749 0.81989 0.87872 0.92093 0.08513 0.16143 0.22265 1.17427 0.81376 0.74682 0.45879 0.92294 0.89741 0.81855 -0.07024 -0.16364 0.19882 1.17429 0.81394 0.75389 0.32407 0.80916 0.94715 0.84606 0.02021 -0.04717 0.18865 1.17437 0.81385 0.75555 0.39059 0.84599 0.83078 0.92419 -0.00586 0.08328 -0.28856 1.17420 0.81399 0.73715 0.54962 0.91221 0.92933 0.83978 0.13999 0.21342 0.29148 1.17430 0.81410 0.74653 0.51616 0.92007 0.92814 0.80079 0.03792 0.15163 0.25078 1.17435 0.81402 0.75001 0.55092 0.85726 0.83753 0.93929 0.15698 0.18477 0.23615 1.17436 0.81396 0.75381 0.53453 0.86332 0.83492 0.92934 0.16119 0.17107 0.11021 1.17442 0.81394 0.77385 0.30569 0.76724 0.95974 0.82465 -0.00581 -0.11274 0.18415 1.17431 0.81410 0.74808 0.54804 0.92617 0.90769 0.80684 0.07496 0.12439 0.23660 1.17438 0.81412 0.75476 0.50993 0.85891 0.83535 0.92878 0.16147 0.18969 0.00240 1.17438 0.81411 0.75493 0.52183 0.85239 0.82589 0.94514 0.07797 0.12102 0.15063 1.17439 0.81414 0.75535 0.52491 0.86302 0.83605 0.92141 0.17254 0.18485 0.00242 1.17432 0.81428 0.75121 0.67681 0.91770 0.78115 0.95432 0.19442 0.09632 0.17830 0.50895 0.27127 0.51255 0.28229 0.51009 0.26400 0.51529 0.28995 0.51409 0.27072 0.51002 0.22575 0.49946 0.19261 0.51984 0.22665 0.51976 0.24412 0.52051 0.23204 0.51230 0.21736 0.51424 0.23314 0.51995 0.25080 0.51926 0.25069 0.51949 0.24819 0.51768 0.26361 0.51750 0.26293 0.51505 0.24456 -1.6967 1.2806 0.9614 2.3331 -116.1085 -111.3515 -120.0373 12.7220 -6.1827 -1.1267 -0.2761 4.4810 -4.2049 12.7220 -6.1827 -1.1267 18.9447 -13.1728 -7.3454 -6.3709 20.0790 -17.3179 -25.4236 -5.1898 13.0201 -15.0483 -7385.1188 -1697.7733 -551.7388 388.3989 -4.3829 -113.9112 -53.8305 128.0132 -50.7152 -1501.6318 -1328.3131 -405.4515 -29.6885 24.4592 18.3626 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 0 260.2053999999998 AuxInfo=1/0/N:21,20,18,19,14,15,17,13,7,8,12,11,16,6,9,10,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:39ONNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s5;s6;s2s7;s6;s3s9;s4;s9;s10;s11;s11;s1s12;s13s16;s14;s15;s18s19;s1;s4;s7;s7;s8;s8;s2;s3;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.887312 0.000000 5.594430 3.742921 0.000000 7.517601 1.485826 2.577421 0.000000 6.022168 2.405181 1.400377 1.514168 0.000000 5.113007 2.791875 2.286420 2.590695 1.394262 0.000000 5.875112 2.489716 3.721573 3.075574 2.536081 1.508755 0.000000 7.324530 1.484353 4.166352 2.501168 2.785344 2.488395 1.549737 0.000000 3.762208 4.206589 2.292573 3.760344 2.285265 1.448838 2.694782 3.898172 0.000000 4.207592 4.631867 1.403532 3.737508 2.278804 2.323344 3.810905 4.702724 1.440271 0.000000 8.365798 2.485860 3.063385 1.532280 2.535253 3.762158 4.364755 3.836622 4.719908 4.371210 0.000000 2.497610 5.401256 3.634762 5.134392 3.692130 2.636739 3.422433 4.846353 1.422985 2.475019 6.114424 0.000000 3.695458 6.035304 2.559545 5.076832 3.665994 3.672961 5.113678 6.093954 2.492078 1.411873 5.543393 2.887864 0.000000 9.267618 3.666137 3.706289 2.560527 3.540007 4.890848 5.602673 4.963641 5.712802 5.101278 1.415876 7.131419 6.104245 0.000000 8.518703 2.981464 3.698465 2.559005 3.214400 4.180047 4.675679 4.355380 5.057801 4.798365 1.418144 6.342811 5.898067 2.444572 0.000000 1.413217 6.621266 4.182080 6.152084 4.645601 3.844187 4.804738 6.182990 2.430330 2.800310 6.976170 1.410073 2.464588 7.856608 7.187601 0.000000 2.383084 6.890973 3.773120 6.132895 4.640333 4.248992 5.502052 6.710907 2.830329 2.414777 6.740199 2.477997 1.405432 7.420344 7.001566 1.428589 0.000000 10.207395 4.835684 4.725032 3.864721 4.741703 6.076110 6.815130 6.223083 6.796475 6.063679 2.459128 8.187461 6.910372 1.415579 2.828085 8.810782 8.255513 0.000000 9.530058 4.332145 4.715807 3.857533 4.498818 5.514843 6.069712 5.742732 6.252002 5.808427 2.453685 7.506835 6.727470 2.821193 1.410759 8.217123 7.879580 2.446875 0.000000 10.329002 5.106193 5.157299 4.372823 5.134361 6.339870 7.014580 6.552190 7.031729 6.375596 2.840739 8.355391 7.195303 2.448739 2.452168 8.975277 8.467003 1.412929 1.416820 0.000000 1.460046 8.099773 6.426012 7.987336 6.566803 5.430103 5.828186 7.329585 4.298440 5.120866 8.967251 2.877268 4.911077 9.995249 9.075331 2.450539 3.721919 11.006615 10.175245 11.090380 0.000000 7.956514 2.170014 2.962580 1.123274 2.144016 3.193458 3.658486 2.879083 4.272809 4.149578 2.149792 5.628643 5.417416 2.593935 3.448342 6.593907 6.510315 4.006444 4.600734 4.826844 8.457230 0.000000 5.609642 3.435138 4.400407 3.992047 3.359093 2.173698 1.108351 2.182916 2.972555 4.249885 5.375922 3.319852 5.426386 6.541868 5.770883 4.708247 5.596926 7.807613 7.167975 8.080193 5.369593 4.377625 0.000000 6.020127 2.851154 4.282383 3.643624 3.158421 2.164926 1.108460 2.183632 3.144804 4.296482 4.682732 3.682694 5.532818 6.034119 4.659446 5.046912 5.826567 7.113918 5.985666 7.095454 5.861613 4.427257 1.784182 0.000000 7.488738 2.169155 4.311812 2.755799 3.049013 2.855739 2.180517 1.118467 4.141059 4.859032 4.221289 5.075665 6.205377 5.120873 5.024041 6.354062 6.836354 6.475891 6.393302 7.021520 7.525006 2.686240 2.415962 3.082852 0.000000 8.039051 2.106453 5.230326 3.423240 3.839522 3.441709 2.191954 1.104964 4.809701 5.723490 4.592082 5.606484 7.103703 5.731401 4.937514 6.990455 7.637926 6.915816 6.266329 7.146539 7.878097 3.800264 2.601273 2.434387 1.795320 0.000000 8.911545 1.027031 4.592567 2.090744 3.323679 3.811493 3.392248 2.111442 5.226465 5.588864 2.707585 6.422755 6.982114 3.676136 3.197214 7.645226 7.888086 4.751631 4.383875 5.045391 9.101746 2.491141 4.251959 3.681769 2.614968 2.344595 0.000000 6.341023 4.223845 1.018225 2.868244 2.150823 3.259328 4.634708 4.884940 3.277489 2.165727 2.902360 4.567179 2.937459 3.191786 3.595073 4.947190 4.297380 4.051747 4.374492 4.572511 7.284488 3.123605 5.363856 5.167450 4.995731 5.939065 4.935867 0.000000 2.794507 5.543167 4.479364 5.557962 4.245738 2.967321 3.250706 4.756667 2.186977 3.469131 6.648699 1.093986 3.981840 7.765340 6.825434 2.192894 3.476584 8.867001 8.052325 8.995967 2.580768 6.072250 2.893543 3.379846 5.024673 5.341037 6.534605 5.460671 0.000000 4.557194 6.609229 2.907860 5.481254 4.221317 4.517019 6.006278 6.841181 3.492007 2.195772 5.719555 3.983307 1.095501 6.052121 6.101799 3.457720 2.174165 6.706505 6.750927 7.033320 5.867096 5.741327 6.392894 6.444317 6.915797 7.885682 7.491837 2.903207 5.077291 0.000000 9.405767 3.953871 3.849062 2.760042 3.725201 5.073779 5.794647 5.065439 5.875621 5.238426 2.177932 7.289813 6.214288 1.097981 3.439240 7.996328 7.537874 2.181309 3.919082 3.442813 10.147476 2.324904 6.615825 6.398604 4.978863 5.881135 3.940607 3.331386 7.933449 6.134455 0.000000 8.034703 2.728458 3.816320 2.736460 3.135177 3.758702 4.061081 3.929318 4.669922 4.684098 2.166027 5.835850 5.833744 3.428896 1.095182 6.770420 6.773231 3.923086 2.188828 3.452060 8.458526 3.798533 5.167819 3.834385 4.780650 4.404945 3.097357 3.978345 6.193748 6.206635 4.332231 0.000000 2.536310 7.966087 4.716528 7.158832 5.684389 5.342475 6.587133 7.803114 3.923310 3.421501 7.685869 3.446805 2.183244 8.280739 7.921362 2.168402 1.093993 9.033418 8.704162 9.231505 3.993752 7.504852 6.644466 6.886405 7.906356 8.729416 8.956776 5.108976 4.353560 2.524729 8.384569 7.728554 0.000000 10.990227 5.767843 5.476097 4.739857 5.611292 6.981909 7.761965 7.116323 7.647728 6.812805 3.449874 9.040796 7.557461 2.180610 3.923968 9.592970 8.939273 1.095900 3.441807 2.179444 11.853447 4.683489 8.714666 8.129344 7.256613 7.820725 5.623432 4.699559 9.764466 7.233587 2.510159 5.018924 9.657417 0.000000 9.851169 5.011872 5.462764 4.733169 5.246596 6.101406 6.575959 6.363886 6.774288 6.406052 3.445522 7.923754 7.257740 3.917216 2.175485 8.606819 8.314310 3.439555 1.096025 2.180258 10.452169 5.573511 7.680977 6.315443 7.130616 6.784882 5.070791 5.187985 8.420081 7.305071 5.015089 2.524583 9.103391 4.347247 0.000000 11.188032 6.168832 6.128780 5.468714 6.194283 7.386070 8.071203 7.623693 8.015296 7.299520 3.936641 9.308108 8.013786 3.443181 3.444716 9.858095 9.281745 2.180113 2.183623 1.095905 11.989340 5.900987 9.145257 8.100058 8.109078 8.181770 6.062388 5.481833 9.970387 7.763104 4.349586 4.359941 9.982103 2.512820 2.512480 0.000000 2.132296 7.818371 6.403378 7.767118 6.409354 5.211549 5.464500 6.895993 4.222723 5.180413 8.891676 2.859658 5.149750 9.908001 9.133508 2.773013 4.096273 11.018371 10.323829 11.209490 1.108653 8.133226 4.833706 5.633305 6.968279 7.414674 8.792372 7.311849 2.368490 6.146896 9.967545 8.536120 4.499307 11.850654 10.684011 12.163300 0.000000 2.132069 7.743774 6.405664 7.773349 6.409677 5.213219 5.465368 7.007066 4.223242 5.180883 8.698374 2.861880 5.148441 9.825568 8.657790 2.772949 4.094229 10.795690 9.741245 10.758909 1.108597 8.365841 5.088648 5.300388 7.355340 7.463774 8.731110 7.292130 2.371932 6.145229 10.081814 7.942215 4.496054 11.704354 9.927230 11.641936 1.807728 0.000000 2.047915 9.198949 7.438579 9.077266 7.644538 6.527273 6.914463 8.415447 5.366574 6.098256 10.035437 3.952565 5.729687 11.044657 10.120323 3.333654 4.430640 12.030967 11.185415 12.097337 1.100430 9.536314 6.421464 6.919005 8.595579 8.938687 10.200044 8.260538 3.673926 6.604802 11.192597 9.499537 4.459804 12.864010 11.429500 12.971954 1.805135 1.805202 0.000000 0.6383467 0.1613851 0.1399734 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= 238 238 238 238 238 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11476 LenP2D= 36752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.54D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 238 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.947056302183 -880.038942080470 -0.091885778286 -880.198692973193 -0.159750892723 -879.805682710491 0.393010262702 -880.208744472420 -0.403061761929 -880.253113387897 -0.044368915478 -880.253511532418 -0.000398144521 -880.253574323423 -0.000062791005 -880.253575734899 -0.000001411476 -880.253713274898 -0.000137539998 -880.253713521941 -0.000000247043 -880.253713606594 -0.000000084653 -880.253713791081 -0.000000184487 -880.253713800772 -0.000000009691 -880.253713801541 -0.000000000768 -880.253713801663 -0.000000000122 -880.253713801626 0.000000000036 -880.253713802 17 8.764905908483e+02 -5.184176641257e+03 1.859672196392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.67548662e-01 5.03821026e-01 3.78255606e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012321039 -0.003538117 -0.002397317 0.013789393 -0.002762947 0.007532000 0.016833906 0.017555494 -0.006559735 -0.002944256 0.006659270 -0.001052572 0.004613152 0.002312185 0.000653994 -0.004334381 -0.008761126 0.003341289 0.000123439 0.010765470 -0.006422709 -0.002885102 0.005928658 -0.007488667 -0.011434947 -0.009536104 0.003191143 -0.005381873 -0.000157943 0.003077797 0.004670347 0.004411930 0.011469457 -0.005169721 0.006902088 -0.000000279 -0.019249621 -0.000536858 0.004507378 0.000457596 -0.000641403 0.003481651 0.005805209 0.004833835 -0.007777877 0.005501397 -0.021195283 0.002110629 0.008584814 0.006037366 -0.003171196 -0.007415329 -0.007152708 0.005240424 0.000842797 0.001322554 -0.009499471 -0.008178957 -0.006862048 -0.002792979 0.007550529 -0.011612849 0.000011222 -0.002377158 -0.001136981 -0.004121343 -0.000280092 0.001736248 0.000996722 -0.000904361 0.002416315 0.001779794 0.000666159 -0.001587810 0.003584209 0.000716554 -0.002916882 0.001743434 -0.005247705 0.000785636 -0.001549615 -0.010425328 -0.011694612 0.002874166 0.004482890 0.006793811 -0.002159540 -0.001231029 -0.006207586 0.001344615 0.001455677 0.001468050 0.006170360 0.000852416 0.001353571 0.000511229 0.003143896 -0.001742334 -0.000467215 -0.003383996 -0.002961205 0.002822310 -0.000641869 -0.000342566 -0.004772704 -0.003865358 -0.003098612 -0.001975586 0.000790071 0.008869544 0.004271064 -0.001860256 0.007097634 -0.006448987 0.004010059 0.007196316 -0.002057097 0.021195283 0.006238130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.262036468500 -880.262055198529 -0.000018730028 -880.262054968905 0.000000229624 -880.262055344090 -0.000000375185 -880.262055359088 -0.000000014998 -880.262055366195 -0.000000007107 -880.262055366384 -0.000000000189 -880.262055366452 -0.000000000069 -880.262055366436 0.000000000017 -880.262055366 9 8.757940891201e+02 -5.159709149741e+03 1.847828900223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775129 -14.030066 -13.984961 -9.945520 -9.945120 -9.938740 -9.925454 -9.923408 -9.921885 -9.916956 -9.910881 -9.910404 -9.909692 -9.908169 -9.903254 -9.898478 -9.894635 -9.893868 -9.890019 -9.888337 -9.886493 -0.949518 -0.888202 -0.832710 -0.778269 -0.753921 -0.717565 -0.703889 -0.676741 -0.668246 -0.665332 -0.650657 -0.626541 -0.592365 -0.559165 -0.548935 -0.544212 -0.529493 -0.515322 -0.489209 -0.478115 -0.463236 -0.454841 -0.438671 -0.419671 -0.414201 -0.409893 -0.398940 -0.398284 -0.393555 -0.382794 -0.375804 -0.374101 -0.368011 -0.362420 -0.356195 -0.354774 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105.841099 8.757940891201D+02 PT2660.600S Sat Nov 4 05:50:24 2017 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 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.266458 -0.343502 -0.466817 -0.346732 0.183107 0.149881 -0.483477 -0.445491 0.202516 0.169763 0.475824 -0.601179 -0.340426 -0.501275 -0.346704 0.314861 -0.361194 -0.229785 -0.238293 -0.249072 -0.538836 0.219784 0.205159 0.225908 0.194766 0.215195 0.264231 0.307932 0.253513 0.236124 0.247447 0.270341 0.252615 0.229247 0.230049 0.232318 0.218709 0.219566 0.240388 0.00000 -9.93874 -9.92545 -9.92341 -9.92189 -9.91696 -9.91088 -9.91040 -9.90969 -9.90817 -9.90325 -9.89848 -9.89464 -9.89387 -9.89002 -9.88834 -9.88649 -0.94952 -0.88820 -0.83271 -0.77827 -0.75392 -0.71757 -0.70389 -0.67674 -0.66825 -0.66533 -0.65066 -0.62654 -0.59236 -0.55916 -0.54894 -0.54421 -0.52949 -0.51532 -0.48921 -0.47811 -0.46324 -0.45484 -0.43867 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111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77513 -14.03007 -13.98496 -9.94552 -9.94512 -9.93874 -9.92545 -9.92341 -9.92189 -9.91696 -9.91088 -9.91040 -9.90969 -9.90817 -9.90325 -9.89848 -9.89464 -9.89387 -9.89002 -9.88834 -9.88649 -0.94952 -0.88820 -0.83271 -0.77827 -0.75392 -0.71757 -0.70389 -0.67674 -0.66825 -0.66533 -0.65066 -0.62654 -0.59236 -0.55916 -0.54894 -0.54421 -0.52949 -0.51532 -0.48921 -0.47811 -0.46324 -0.45484 -0.43867 -0.41967 -0.41420 -0.40989 -0.39894 -0.39828 -0.39356 -0.38279 -0.37580 -0.37410 -0.36801 -0.36242 -0.35619 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0.51537 0.23966 0.51542 0.25311 0.51590 0.24419 0.51119 0.21875 0.51191 0.24291 0.51611 0.25744 0.51582 0.25798 0.51580 0.25519 0.51208 0.27200 0.51200 0.27118 0.51358 0.24632 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 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.273073 -0.369997 -0.471387 -0.303193 0.181537 0.146652 -0.472123 -0.437267 0.188622 0.185306 0.453697 -0.579760 -0.343830 -0.484964 -0.354371 0.309173 -0.353346 -0.226860 -0.232446 -0.243027 -0.537101 0.214087 0.203344 0.225328 0.191822 0.215397 0.268733 0.312968 0.244971 0.231464 0.239907 0.270057 0.245178 0.226445 0.226196 0.229012 0.215926 0.216817 0.240107 0.00000 -9.04919019e-01 5.60669688e-01 3.28270843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3001 1.4251 0.8344 2.8315 -116.5781 -110.8761 -120.6354 13.3923 -5.4172 -1.9745 -0.5483 5.1538 -4.6055 13.3923 -5.4172 -1.9745 3.9825 -9.1986 -7.8671 -9.1901 25.1888 -20.6038 -26.8276 -5.3279 11.7368 -14.5578 -7543.2117 -1726.0403 -561.5467 435.6077 -3.5856 -123.9519 -59.2043 128.2324 -51.7904 -1515.3379 -1351.9579 -416.0137 -43.0475 28.3764 21.2540 0 -880.2620554 4.892E-9 3.354E-5 -0.407615,3.8317168,-3.4241018,9.9568836,-4.0275672,-1.4679839 C01 [X(C18H18N2O1)] -0.904919 0.5606697 0.3282708 @ -0.000056078 -0.000052570 0.000032297 0.000022272 -0.000039436 -0.000081204 0.000022833 0.000042911 0.000066804 0.000092144 -0.000013273 0.000079597 -0.000061509 -0.000035635 -0.000080994 0.000047402 0.000040933 0.000037208 -0.000008067 -0.000007665 0.000034896 0.000049674 0.000075575 0.000048454 -0.000056534 -0.000036549 -0.000014323 0.000023264 0.000058761 -0.000022403 -0.000057675 -0.000012965 -0.000049932 0.000002858 -0.000039777 0.000001971 0.000067105 -0.000018066 -0.000010819 0.000011635 -0.000016033 -0.000015728 0.000001967 0.000000905 0.000013641 0.000103620 0.000044875 -0.000043688 -0.000118853 -0.000024559 0.000029314 0.000008886 0.000001124 0.000010601 -0.000011534 -0.000003060 0.000004506 0.000001382 0.000005160 -0.000014645 0.000020675 0.000030774 -0.000010191 -0.000018162 -0.000006752 -0.000038454 0.000016043 0.000001567 -0.000015393 -0.000016408 -0.000001644 0.000010936 -0.000000049 -0.000014033 -0.000013042 -0.000012492 -0.000011118 0.000000181 -0.000048624 0.000020534 0.000024302 -0.000007127 -0.000023035 0.000002506 0.000008441 0.000023573 -0.000004857 -0.000014864 -0.000004193 0.000002142 -0.000003409 0.000004999 0.000016260 -0.000003449 0.000009566 0.000003311 0.000029499 0.000003424 -0.000007414 -0.000004009 -0.000000060 0.000002424 0.000003659 0.000000819 -0.000006671 -0.000002591 -0.000005108 -0.000001903 -0.000010327 0.000006160 0.000012524 -0.000016611 0.000003953 -0.000005544 -0.000004989 -0.000010083 0.000003331 260.2053999999998 AuxInfo=1/0/N:21,20,18,19,14,15,17,13,7,8,12,11,16,6,9,10,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:39ONNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s5;s6;s2s7;s6;s3s9;s4;s9;s10;s11;s11;s1s12;s13s16;s14;s15;s18s19;s1;s4;s7;s7;s8;s8;s2;s3;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000201237 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:21,20,18,19,14,15,17,13,7,8,12,11,16,6,9,10,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:39ONNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s5;s6;s2s7;s6;s3s9;s4;s9;s10;s11;s11;s1s12;s13s16;s14;s15;s18s19;s1;s4;s7;s7;s8;s8;s2;s3;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30345.inp" -scrdir="/scratch/" chk=000201237-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 000201237 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000047 0.019600 0.005776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.439554e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1555.8240925887 246 576 246 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 260.2053999999998 AuxInfo=1/0/N:21,20,18,19,14,15,17,13,7,8,12,11,16,6,9,10,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:39ONNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s5;s6;s2s7;s6;s3s9;s4;s9;s10;s11;s11;s1s12;s13s16;s14;s15;s18s19;s1;s4;s7;s7;s8;s8;s2;s3;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.887312 0.000000 5.594430 3.742920 0.000000 7.517602 1.485825 2.577422 0.000000 6.022169 2.405181 1.400377 1.514168 0.000000 5.113007 2.791875 2.286420 2.590695 1.394262 0.000000 5.875112 2.489716 3.721573 3.075574 2.536081 1.508754 0.000000 7.324531 1.484353 4.166353 2.501168 2.785344 2.488395 1.549737 0.000000 3.762208 4.206589 2.292573 3.760345 2.285265 1.448838 2.694782 3.898173 0.000000 4.207592 4.631866 1.403532 3.737508 2.278804 2.323344 3.810905 4.702724 1.440270 0.000000 8.365798 2.485860 3.063385 1.532280 2.535253 3.762158 4.364755 3.836623 4.719908 4.371210 0.000000 2.497611 5.401255 3.634762 5.134392 3.692131 2.636739 3.422432 4.846353 1.422985 2.475020 6.114424 0.000000 3.695457 6.035304 2.559545 5.076832 3.665994 3.672961 5.113677 6.093954 2.492078 1.411873 5.543393 2.887864 0.000000 9.267618 3.666137 3.706288 2.560527 3.540007 4.890847 5.602673 4.963641 5.712802 5.101277 1.415876 7.131419 6.104245 0.000000 8.518703 2.981464 3.698465 2.559005 3.214400 4.180048 4.675679 4.355381 5.057801 4.798365 1.418143 6.342811 5.898068 2.444572 0.000000 1.413218 6.621265 4.182080 6.152084 4.645601 3.844187 4.804738 6.182990 2.430330 2.800310 6.976170 1.410073 2.464588 7.856607 7.187602 0.000000 2.383084 6.890972 3.773120 6.132896 4.640333 4.248992 5.502052 6.710907 2.830329 2.414777 6.740199 2.477997 1.405432 7.420344 7.001566 1.428588 0.000000 10.207395 4.835684 4.725033 3.864721 4.741703 6.076111 6.815130 6.223083 6.796475 6.063679 2.459128 8.187461 6.910372 1.415580 2.828085 8.810782 8.255513 0.000000 9.530059 4.332145 4.715806 3.857533 4.498817 5.514843 6.069712 5.742733 6.252002 5.808427 2.453685 7.506835 6.727470 2.821193 1.410759 8.217123 7.879579 2.446876 0.000000 10.329003 5.106193 5.157299 4.372823 5.134361 6.339871 7.014580 6.552191 7.031730 6.375596 2.840739 8.355392 7.195304 2.448740 2.452168 8.975278 8.467003 1.412928 1.416820 0.000000 1.460047 8.099772 6.426012 7.987336 6.566803 5.430102 5.828185 7.329585 4.298439 5.120866 8.967251 2.877267 4.911077 9.995249 9.075331 2.450539 3.721919 11.006615 10.175244 11.090380 0.000000 7.956514 2.170014 2.962581 1.123274 2.144016 3.193458 3.658486 2.879084 4.272809 4.149578 2.149792 5.628643 5.417416 2.593935 3.448342 6.593907 6.510315 4.006444 4.600734 4.826844 8.457230 0.000000 5.609642 3.435138 4.400407 3.992047 3.359094 2.173698 1.108351 2.182916 2.972556 4.249885 5.375923 3.319852 5.426386 6.541869 5.770884 4.708247 5.596926 7.807614 7.167975 8.080194 5.369593 4.377626 0.000000 6.020127 2.851153 4.282382 3.643624 3.158421 2.164926 1.108459 2.183632 3.144804 4.296481 4.682732 3.682694 5.532818 6.034119 4.659447 5.046912 5.826566 7.113919 5.985666 7.095454 5.861612 4.427257 1.784182 0.000000 7.488738 2.169155 4.311813 2.755800 3.049014 2.855739 2.180517 1.118467 4.141059 4.859032 4.221290 5.075665 6.205378 5.120874 5.024042 6.354062 6.836354 6.475891 6.393303 7.021521 7.525005 2.686241 2.415962 3.082852 0.000000 8.039051 2.106453 5.230326 3.423240 3.839523 3.441709 2.191955 1.104964 4.809701 5.723490 4.592082 5.606484 7.103703 5.731401 4.937514 6.990455 7.637926 6.915816 6.266329 7.146539 7.878097 3.800264 2.601274 2.434387 1.795320 0.000000 8.911546 1.027032 4.592568 2.090744 3.323679 3.811493 3.392248 2.111442 5.226466 5.588864 2.707585 6.422755 6.982114 3.676137 3.197214 7.645226 7.888086 4.751631 4.383876 5.045392 9.101746 2.491142 4.251959 3.681769 2.614968 2.344595 0.000000 6.341023 4.223845 1.018225 2.868244 2.150823 3.259328 4.634708 4.884941 3.277489 2.165726 2.902360 4.567179 2.937459 3.191786 3.595073 4.947189 4.297379 4.051748 4.374492 4.572511 7.284487 3.123606 5.363856 5.167449 4.995732 5.939065 4.935867 0.000000 2.794507 5.543167 4.479364 5.557962 4.245738 2.967321 3.250705 4.756667 2.186977 3.469131 6.648699 1.093986 3.981840 7.765340 6.825435 2.192894 3.476584 8.867001 8.052325 8.995968 2.580767 6.072250 2.893543 3.379846 5.024673 5.341038 6.534606 5.460671 0.000000 4.557195 6.609229 2.907860 5.481255 4.221317 4.517019 6.006278 6.841182 3.492007 2.195772 5.719555 3.983307 1.095502 6.052121 6.101799 3.457720 2.174166 6.706506 6.750927 7.033320 5.867096 5.741327 6.392894 6.444317 6.915798 7.885683 7.491837 2.903207 5.077291 0.000000 9.405767 3.953871 3.849061 2.760041 3.725201 5.073779 5.794647 5.065439 5.875620 5.238426 2.177932 7.289812 6.214288 1.097981 3.439239 7.996328 7.537874 2.181310 3.919082 3.442813 10.147475 2.324903 6.615825 6.398603 4.978863 5.881135 3.940607 3.331386 7.933449 6.134454 0.000000 8.034704 2.728458 3.816320 2.736460 3.135177 3.758703 4.061081 3.929319 4.669923 4.684098 2.166027 5.835850 5.833745 3.428897 1.095182 6.770420 6.773231 3.923086 2.188828 3.452060 8.458526 3.798533 5.167819 3.834385 4.780651 4.404944 3.097357 3.978345 6.193749 6.206636 4.332231 0.000000 2.536311 7.966087 4.716528 7.158833 5.684389 5.342476 6.587133 7.803115 3.923310 3.421502 7.685869 3.446805 2.183244 8.280738 7.921362 2.168402 1.093993 9.033418 8.704161 9.231505 3.993752 7.504853 6.644466 6.886405 7.906357 8.729417 8.956777 5.108976 4.353561 2.524729 8.384569 7.728555 0.000000 10.990227 5.767842 5.476097 4.739856 5.611292 6.981909 7.761965 7.116323 7.647728 6.812805 3.449874 9.040796 7.557461 2.180609 3.923967 9.592970 8.939273 1.095900 3.441807 2.179443 11.853446 4.683489 8.714666 8.129344 7.256612 7.820725 5.623431 4.699559 9.764466 7.233586 2.510159 5.018923 9.657417 0.000000 9.851169 5.011871 5.462763 4.733168 5.246595 6.101405 6.575959 6.363886 6.774287 6.406052 3.445521 7.923754 7.257740 3.917216 2.175485 8.606819 8.314310 3.439555 1.096025 2.180258 10.452169 5.573510 7.680977 6.315443 7.130616 6.784881 5.070791 5.187985 8.420081 7.305071 5.015089 2.524582 9.103390 4.347247 0.000000 11.188032 6.168832 6.128779 5.468714 6.194282 7.386070 8.071203 7.623694 8.015296 7.299520 3.936641 9.308108 8.013786 3.443181 3.444716 9.858095 9.281745 2.180113 2.183623 1.095905 11.989340 5.900987 9.145257 8.100058 8.109079 8.181770 6.062388 5.481832 9.970387 7.763104 4.349586 4.359941 9.982103 2.512820 2.512481 0.000000 2.132296 7.818371 6.403378 7.767119 6.409354 5.211549 5.464500 6.895993 4.222723 5.180413 8.891676 2.859658 5.149750 9.908001 9.133509 2.773013 4.096273 11.018371 10.323829 11.209491 1.108653 8.133226 4.833707 5.633305 6.968279 7.414675 8.792372 7.311849 2.368490 6.146896 9.967545 8.536120 4.499308 11.850653 10.684011 12.163300 0.000000 2.132069 7.743774 6.405663 7.773349 6.409677 5.213218 5.465368 7.007066 4.223242 5.180883 8.698374 2.861880 5.148441 9.825568 8.657790 2.772949 4.094229 10.795690 9.741245 10.758909 1.108597 8.365841 5.088649 5.300388 7.355340 7.463775 8.731110 7.292129 2.371932 6.145229 10.081813 7.942215 4.496055 11.704353 9.927229 11.641935 1.807729 0.000000 2.047916 9.198949 7.438579 9.077267 7.644539 6.527273 6.914464 8.415448 5.366574 6.098256 10.035438 3.952565 5.729688 11.044658 10.120324 3.333654 4.430640 12.030968 11.185415 12.097338 1.100431 9.536315 6.421464 6.919005 8.595579 8.938687 10.200044 8.260539 3.673926 6.604802 11.192597 9.499538 4.459805 12.864010 11.429500 12.971955 1.805136 1.805203 0.000000 C18H18N2O 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 0 260.2053999999998 AuxInfo=1/0/N:21,20,18,19,14,15,17,13,7,8,12,11,16,6,9,10,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:39ONNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s5;s6;s2s7;s6;s3s9;s4;s9;s10;s11;s11;s1s12;s13s16;s14;s15;s18s19;s1;s4;s7;s7;s8;s8;s2;s3;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6383467 0.1613851 0.1399734 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= 13203 NPrTT= 67656 LenC2= 11476 LenP2D= 36752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.54D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 238 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.973069171481 -880.057651348884 -0.084582177403 -880.211454106490 -0.153802757605 -879.847201221136 0.364252885353 -880.220701462941 -0.373500241805 -880.261723358038 -0.041021895096 -880.261910545147 -0.000187187109 -880.261938185809 -0.000027640662 -880.261940717988 -0.000002532179 -880.262049706886 -0.000108988899 -880.262055923897 -0.000006217011 -880.262053719171 0.000002204726 -880.262056328555 -0.000002609384 -880.262056393142 -0.000000064587 -880.262056394109 -0.000000000967 -880.262056394151 -0.000000000042 -880.262056394180 -0.000000000029 -880.262056394 17 8.757940345322e+02 -5.159708880790e+03 1.847828697275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 5.66D+02 1.24D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.71D+02 2.46D+00. 117 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 7.38D-01 6.38D-02. 117 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 3.17D-04 1.36D-03. 84 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 4.93D-08 2.11D-05. 7 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 4.51D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 2.29D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 562 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.888 -14.286 200.108 -12.432 8.223 147.521 492.909 -31.737 381.338 -42.737 29.570 290.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4858.600S Sat Nov 4 06:10:51 2017 -18.77513 -14.03006 -13.98497 -9.94552 -9.94512 -9.93874 -9.92545 -9.92341 -9.92189 -9.91696 -9.91088 -9.91041 -9.90970 -9.90817 -9.90326 -9.89848 -9.89464 -9.89387 -9.89002 -9.88834 -9.88650 -0.94952 -0.88820 -0.83271 -0.77827 -0.75392 -0.71757 -0.70389 -0.67674 -0.66825 -0.66533 -0.65066 -0.62654 -0.59237 -0.55917 -0.54894 -0.54421 -0.52949 -0.51532 -0.48921 -0.47811 -0.46324 -0.45484 -0.43867 -0.41967 -0.41420 -0.40989 -0.39894 -0.39828 -0.39356 -0.38280 -0.37580 -0.37410 -0.36801 -0.36242 -0.35620 -0.35478 -0.34119 -0.32715 -0.32339 -0.31996 -0.30812 -0.30493 -0.29996 -0.29208 -0.28834 -0.26588 -0.24244 -0.23165 -0.23004 -0.22559 -0.17413 -0.16851 -0.16280 -0.04368 -0.04279 -0.03015 0.00770 0.03532 0.05574 0.06475 0.07094 0.08804 0.09444 0.09768 0.10343 0.10672 0.11505 0.12386 0.12819 0.13036 0.13507 0.14383 0.14684 0.15347 0.15901 0.16180 0.16597 0.16801 0.17776 0.17837 0.18380 0.19070 0.19496 0.20454 0.21026 0.21072 0.21981 0.22387 0.23659 0.23739 0.24306 0.24876 0.25209 0.26169 0.27288 0.27661 0.28045 0.28987 0.29491 0.29966 0.30269 0.30542 0.31389 0.32078 0.32826 0.33310 0.34322 0.34766 0.34973 0.35375 0.35767 0.36732 0.36891 0.37139 0.37391 0.37747 0.38498 0.38892 0.39471 0.40005 0.40732 0.41188 0.41506 0.41940 0.42446 0.42584 0.43600 0.44740 0.45108 0.45843 0.46434 0.47735 0.48454 0.48927 0.51074 0.52268 0.52452 0.53877 0.54855 0.56370 0.58116 0.58693 0.59418 0.60554 0.61324 0.62372 0.62677 0.63018 0.63952 0.65843 0.66374 0.67467 0.69580 0.70845 0.72489 0.73782 0.76760 0.78278 0.80012 0.80252 0.83394 0.85452 0.87024 0.88251 0.89054 0.90558 0.90901 0.91901 0.92329 0.94045 0.94284 0.95899 0.97537 0.98302 1.00184 1.02288 1.04228 1.05045 1.05999 1.06514 1.09130 1.10149 1.10698 1.11992 1.13717 1.14732 1.15217 1.16671 1.17970 1.19525 1.20854 1.21862 1.23704 1.25186 1.28403 1.32779 1.34831 1.36839 1.43378 1.45835 1.47776 1.54171 1.60102 1.81472 22.30103 22.38230 22.51503 22.52500 22.55224 22.55584 22.56477 22.59036 22.62331 22.64487 22.65847 22.67818 22.68506 22.70499 22.73918 22.77317 22.78441 22.84140 31.51834 31.54429 41.57834 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 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.273079 -0.370122 -0.471324 -0.303208 0.181748 0.146755 -0.472159 -0.437228 0.188392 0.185108 0.453497 -0.579750 -0.343779 -0.484864 -0.354336 0.309327 -0.353273 -0.226857 -0.232464 -0.242998 -0.537104 0.214083 0.203355 0.225293 0.191797 0.215407 0.268758 0.312953 0.244972 0.231483 0.239903 0.270037 0.245167 0.226453 0.226208 0.228997 0.215923 0.216810 0.240117 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C C C C C C C C C -0.273079 -0.101364 -0.158371 -0.089125 0.181748 0.146755 -0.043512 -0.030024 0.188392 0.185108 0.453497 -0.334778 -0.112295 -0.244962 -0.084299 0.309327 -0.108105 -0.000404 -0.006256 -0.014001 0.135746 0.00000 9.05631990e-01 5.99465685e-01 -2.48656609e-01 2.94888294e+02 -1.42862662e+01 2.00107596e+02 -1.24319651e+01 8.22320056e+00 1.47520956e+02 -7.0090 -6.5587 -3.2016 -0.0008 -0.0007 -0.0003 25.7448 31.3132 46.1904 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7156 31.3005 46.1770 79.4089 96.8030 130.6897 143.0072 180.5727 202.4152 209.8384 250.1679 269.7635 282.2989 292.5144 327.9836 364.4644 381.2077 404.7414 427.4702 436.2384 476.4101 490.4979 505.7654 524.6290 549.2940 578.9805 597.0581 615.9693 624.4137 636.4558 665.1593 704.5636 711.6645 745.9748 753.6819 773.9517 801.5479 806.6533 826.3733 836.3329 843.9684 859.2767 903.0740 912.6171 931.2661 933.0050 980.6146 984.3110 991.0169 997.1406 997.8413 1014.7433 1024.8295 1055.3913 1077.5224 1111.9033 1113.5455 1132.0874 1145.1618 1156.1445 1171.0762 1179.0164 1184.2370 1193.6114 1205.7417 1217.8993 1229.5218 1246.3472 1260.9535 1283.8990 1295.4768 1314.0777 1334.5876 1338.4343 1370.9277 1387.0232 1409.6260 1428.8878 1438.7506 1442.1175 1452.3456 1457.6033 1462.5727 1469.0489 1474.0100 1476.9024 1479.9671 1481.9523 1580.6258 1593.7953 1599.8316 1610.9057 1634.0973 2803.6895 2871.7528 2948.1871 2966.5563 3016.4838 3030.7338 3044.9828 3109.6524 3116.2003 3125.8808 3134.5630 3138.6215 3152.8311 3153.9673 3164.5228 3170.4060 3469.0961 3598.3066 3.9094 4.7746 4.3613 3.4458 4.2615 4.1573 3.7063 2.6290 3.1397 3.7466 1.4553 3.7401 3.1201 4.3371 2.8976 5.6109 5.7927 2.8215 2.7965 4.2388 2.9904 3.5071 1.2337 3.7071 3.4447 3.6048 4.5999 6.3246 3.5098 2.1456 5.8078 2.5027 2.0051 3.3012 2.6785 2.4899 1.5602 4.3258 4.5179 2.1605 2.3519 1.2472 2.5041 2.5311 1.3337 1.5789 1.3876 4.3175 6.1925 2.8893 1.3876 2.4602 2.1059 1.9098 1.5946 1.2775 1.6899 2.0457 3.4692 1.5263 1.0622 1.1380 1.4097 1.9248 2.1005 1.3873 1.3531 2.0254 1.3227 1.7574 1.4786 3.0592 1.5028 1.6786 1.5674 6.1046 3.9286 1.3816 1.5082 2.0375 2.1857 1.1893 1.0518 1.2556 1.2111 3.0651 2.3538 2.6508 7.3948 6.1428 6.6319 6.1398 7.2453 1.0792 1.0713 1.0334 1.0596 1.1004 1.1034 1.0905 1.0879 1.0985 1.0863 1.0894 1.0917 1.0953 1.0910 1.1007 1.0952 1.0755 1.0803 0.0015 0.0028 0.0055 0.0128 0.0235 0.0418 0.0447 0.0505 0.0758 0.0972 0.0537 0.1604 0.1465 0.2186 0.1837 0.4391 0.4960 0.2723 0.3011 0.4753 0.3999 0.4971 0.1859 0.6012 0.6124 0.7120 0.9661 1.4138 0.8063 0.5121 1.5139 0.7320 0.5983 1.0823 0.8964 0.8787 0.5906 1.6584 1.8178 0.8903 0.9870 0.5426 1.2032 1.2421 0.6815 0.8098 0.7862 2.4646 3.5833 1.6926 0.8140 1.4926 1.3032 1.2533 1.0908 0.9305 1.2346 1.5447 2.6805 1.2020 0.8583 0.9320 1.1648 1.6157 1.7992 1.2124 1.2051 1.8537 1.2391 1.7068 1.4621 3.1124 1.5771 1.7717 1.7356 6.9195 4.5993 1.6620 1.8395 2.4966 2.7163 1.4888 1.3256 1.5965 1.5503 3.9391 3.0376 3.4300 10.8852 9.1935 10.0008 9.3873 11.3989 4.9984 5.2053 5.2921 5.4939 5.8995 5.9713 5.9571 6.1979 6.2852 6.2537 6.3066 6.3365 6.4151 6.3943 6.4946 6.4861 7.6259 8.2413 0.0586 0.3781 0.0890 4.7153 1.3380 1.1149 4.6834 1.2132 1.4390 3.3326 0.1168 3.5608 0.5330 0.3870 2.8445 1.1271 1.7275 0.2029 2.0222 3.9558 12.7611 12.2301 94.4168 29.4409 4.7196 9.5175 5.7326 0.5908 7.9236 63.0550 1.6361 15.8061 55.2349 8.2021 17.5033 13.8792 53.8191 40.3575 3.4013 21.1894 17.8368 0.0704 1.4908 15.7301 0.0603 5.2136 0.1202 4.4027 1.4936 34.7563 3.7676 3.8339 12.4269 1.2205 10.8404 1.6999 24.3053 58.1186 12.1045 4.4735 0.7715 16.7080 43.2606 106.2014 0.2918 24.4424 8.1367 16.7310 32.4414 8.2589 34.4351 11.2908 14.2092 10.3863 21.1963 0.9311 52.8756 14.4551 7.1565 11.5994 33.4330 30.8977 11.9375 18.7594 29.3473 64.2738 32.2932 7.3119 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