Gaussian 09 GINC-KIMIK2029 CBGUSER 000035233 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.14049999999992 0 1 AuxInfo=1/0/N:9,10,15,13,14,6,7,12,11,8,5,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:8.3,9.3,10.3,11.2,12.2,13.2/rA:34NN2NN2N2CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1s2s4;s6;s7;s2s3s5;s4s5;s3;s3;s12;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12243.inp" -scrdir="/scratch/" chk=000035233.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035233 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 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 12 13 13 13 14 14 14 15 15 15 6 7 8 8 11 11 13 14 8 12 11 12 9 16 17 10 18 19 20 21 22 23 24 25 15 26 27 28 29 30 31 32 33 34 1.4486 1.4488 1.4118 1.3427 1.3506 1.3948 1.4573 1.4574 1.3428 1.3427 1.3504 1.3428 1.5166 1.0967 1.0971 1.5166 1.0969 1.0971 1.0955 1.0943 1.0947 1.0953 1.0944 1.0947 1.4909 1.0955 1.0955 1.0951 1.0955 1.095 1.0955 1.0945 1.094 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 11 11 13 8 11 1 1 1 9 9 16 1 1 1 10 10 18 1 1 2 6 6 6 20 20 21 7 7 7 23 23 24 2 2 3 4 4 5 3 3 3 26 26 27 3 3 3 29 29 30 12 12 12 32 32 33 1 1 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 8 11 13 14 14 12 12 9 16 17 16 17 17 10 18 19 18 19 19 2 4 4 20 21 22 21 22 22 23 24 25 24 25 25 3 5 5 5 15 15 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 119.2515 120.3763 120.369 114.0174 120.949 120.9506 118.0974 113.3691 114.0233 110.1371 111.573 110.2512 110.5382 108.7595 105.454 110.1455 111.5766 110.2225 110.5139 108.8064 105.4485 116.6874 116.6811 126.6314 111.0431 112.1124 110.1495 107.6626 107.9522 107.7602 111.0712 112.063 110.1493 107.6792 107.9654 107.7532 117.3396 125.3302 117.3301 126.6287 116.6774 116.6939 110.5313 110.5678 112.1422 108.8697 107.3328 107.2536 110.5155 112.1623 110.5564 107.3425 108.835 107.286 110.7491 109.712 110.8613 108.7103 108.0506 108.6951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 11 11 8 8 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 12 12 8 8 12 12 11 11 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 8 8 12 12 11 11 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 9 16 17 9 16 17 10 18 19 10 18 19 2 4 2 4 1 4 3 5 2 5 2 5 26 27 28 26 27 28 29 30 31 29 30 31 1 2 5 15 2 3 4 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 32 33 34 32 33 34 99.7405 -137.1117 -20.2853 -80.9047 42.2431 159.0695 98.4547 -138.4201 -21.6163 -80.9001 42.225 159.0288 179.9197 0.004 -0.7327 179.3515 -179.9245 -0.0183 179.9137 0.0217 -179.9023 -0.0014 -0.5484 179.3524 60.9172 -59.7063 -179.3568 -118.4546 120.9218 1.2714 -60.6741 179.5851 59.8881 118.6978 -1.0431 -120.7401 179.9168 0.0106 -0.005 -179.9293 -0.0171 -179.9091 0.0081 179.9324 -58.0438 62.435 -177.5781 178.2053 -61.3158 58.6711 62.8799 -176.6412 -56.6543 -58.0204 62.4654 -177.5891 178.2352 -61.279 58.6665 62.9028 -176.6114 -56.6659 -31.7867 88.2213 -151.7185 148.2813 -91.7107 28.3496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41413 LenC2= 7683 LenP2D= 25181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.01D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00153 0.00230 0.00400 0.00514 0.00549 0.00603 0.00838 0.01082 0.01609 0.01946 0.02273 0.02436 0.02438 0.02771 0.03887 0.04360 0.04409 0.04739 0.04977 0.05556 0.05640 0.05663 0.05792 0.05803 0.07343 0.07497 0.07541 0.07623 0.07676 0.07839 0.09574 0.09604 0.12727 0.12920 0.15272 0.15509 0.15884 0.15948 0.15972 0.16006 0.16014 0.16048 0.16121 0.16124 0.16385 0.16416 0.16680 0.16976 0.19258 0.22133 0.22642 0.24659 0.24798 0.24958 0.25024 0.25152 0.26083 0.27784 0.30544 0.30812 0.31398 0.32467 0.33589 0.33906 0.33962 0.34027 0.34055 0.34077 0.34179 0.34207 0.34211 0.34252 0.34274 0.34278 0.34296 0.34312 0.34329 0.34383 0.34660 0.34815 0.35058 0.35344 0.36810 0.37285 0.39245 0.39450 0.41950 0.47323 0.50495 0.52802 0.55066 0.56633 0.56930 0.58630 0.61489 RFO step: Lambda=-4.99271154D-08. 1 2 0.00099676 0.00000088 0.00000084 0.00000014 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 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 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 2.79728 2.79406 2.59999 2.59663 2.59183 2.60814 2.77566 2.77324 2.61942 2.58001 2.62056 2.57868 2.91734 2.08195 2.09161 2.91849 2.08355 2.09111 2.08965 2.08488 2.08990 2.08889 2.08495 2.09004 2.85117 2.09392 2.07695 2.09369 2.09382 2.09388 2.07689 2.08392 2.09026 2.07945 2.06833 2.10678 2.10807 2.01188 2.12021 2.12108 2.04189 2.00558 2.00805 1.96618 1.88487 1.87829 1.90985 1.92914 1.89359 1.96766 1.88812 1.87758 1.91261 1.92701 1.88871 2.05835 2.04930 2.17553 1.94716 1.91679 1.92606 1.89525 1.88585 1.89147 1.94304 1.91934 1.92726 1.89355 1.88621 1.89323 2.06121 2.17386 2.04810 2.19135 2.04241 2.04925 1.92815 1.89423 1.92648 1.91136 1.89078 1.91284 1.92793 1.92758 1.89779 1.88961 1.91157 1.90931 1.92533 1.91871 1.92393 1.87090 1.92756 1.89649 1.54964 -2.62232 -0.58128 -1.59069 0.52053 2.56157 1.58925 -2.57607 -0.53945 -1.55361 0.56426 2.60088 -3.11542 0.02485 0.02746 -3.11545 -3.13148 0.01154 3.13175 -0.01658 3.13580 0.00045 -0.00484 -3.14019 2.08370 -0.01208 -2.10868 -1.05880 3.12860 1.03200 -2.09363 2.09965 0.00450 1.04888 -1.04103 -3.13617 -3.13983 0.00034 -0.00905 -3.12979 0.00913 -3.13916 0.00468 3.12534 -1.00555 1.09676 -3.10225 -3.10245 -1.00013 1.08404 1.09640 -3.08447 -1.00030 -1.01070 1.08851 -3.10596 -3.11458 -1.01538 1.07334 1.08986 -3.09412 -1.00541 -0.75361 1.30598 -2.88694 2.40710 -1.81649 0.27376 -0.00003 -0.00005 0.00001 0.00001 0.00004 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00002 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00006 -0.00007 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00004 -0.00006 0.00002 -0.00001 -0.00009 0.00002 0.00007 -0.00001 0.00000 0.00007 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00009 0.00005 0.00001 -0.00003 -0.00009 -0.00003 0.00000 -0.00002 0.00003 0.00002 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00002 0.00004 -0.00008 -0.00001 0.00001 0.00002 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00012 -0.00005 -0.00006 -0.00003 -0.00009 0.00011 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00026 -0.00024 -0.00027 0.00047 0.00049 0.00046 0.00028 0.00034 0.00033 -0.00045 -0.00040 -0.00040 -0.00053 -0.00053 0.00022 0.00022 -0.00021 -0.00020 0.00032 0.00028 0.00016 0.00020 -0.00024 -0.00020 -0.00039 -0.00041 -0.00040 0.00000 -0.00002 -0.00002 0.00162 0.00162 0.00154 0.00124 0.00123 0.00116 0.00002 0.00002 0.00012 0.00014 -0.00017 -0.00021 -0.00005 -0.00007 -0.00013 -0.00011 -0.00012 -0.00017 -0.00015 -0.00016 -0.00011 -0.00009 -0.00010 -0.00009 -0.00006 -0.00006 -0.00019 -0.00016 -0.00016 -0.00009 -0.00006 -0.00006 -0.00028 -0.00032 -0.00031 -0.00026 -0.00030 -0.00028 0.00000 -0.00007 0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00004 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00005 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00004 0.00003 -0.00002 -0.00013 -0.00005 0.00012 -0.00005 0.00007 0.00005 -0.00005 0.00008 -0.00003 0.00001 -0.00002 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00008 -0.00004 -0.00006 -0.00007 -0.00001 0.00010 0.00008 -0.00010 0.00001 -0.00002 -0.00014 0.00016 0.00001 0.00000 0.00000 -0.00008 -0.00006 0.00013 -0.00004 -0.00005 -0.00008 0.00072 0.00070 0.00067 0.00000 -0.00018 -0.00009 -0.00076 -0.00094 -0.00085 -0.00013 -0.00006 0.00065 0.00071 -0.00006 -0.00013 0.00014 -0.00004 0.00023 0.00040 0.00004 0.00020 -0.00033 -0.00027 -0.00033 -0.00015 -0.00009 -0.00015 0.00027 0.00030 0.00015 0.00008 0.00011 -0.00003 0.00008 0.00015 -0.00001 -0.00037 0.00016 -0.00002 -0.00014 0.00023 0.00007 0.00011 0.00007 0.00007 0.00010 0.00006 0.00010 0.00013 0.00010 -0.00001 -0.00007 -0.00005 0.00018 0.00012 0.00013 0.00011 0.00005 0.00006 -0.00179 -0.00188 -0.00172 -0.00212 -0.00221 -0.00205 -0.00006 -0.00014 0.00004 0.00001 0.00004 -0.00002 -0.00001 -0.00003 -0.00006 0.00004 0.00004 -0.00003 0.00005 -0.00001 0.00001 0.00004 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00004 -0.00002 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00007 0.00002 0.00005 0.00002 -0.00001 0.00010 0.00002 -0.00002 -0.00006 0.00001 -0.00005 -0.00004 -0.00001 0.00013 -0.00008 -0.00002 0.00002 -0.00005 0.00005 -0.00001 0.00003 0.00000 -0.00007 0.00004 0.00001 0.00000 0.00001 0.00004 -0.00005 -0.00005 0.00003 0.00002 0.00006 -0.00001 -0.00005 0.00001 -0.00003 0.00003 0.00009 0.00001 -0.00009 -0.00008 -0.00001 0.00008 0.00020 -0.00014 -0.00005 -0.00005 -0.00023 0.00028 0.00001 0.00000 0.00001 -0.00011 -0.00005 0.00014 -0.00029 -0.00030 -0.00035 0.00119 0.00119 0.00113 0.00028 0.00015 0.00024 -0.00121 -0.00134 -0.00125 -0.00065 -0.00059 0.00087 0.00093 -0.00026 -0.00033 0.00047 0.00024 0.00039 0.00060 -0.00021 0.00000 -0.00072 -0.00068 -0.00073 -0.00015 -0.00011 -0.00016 0.00189 0.00192 0.00169 0.00132 0.00135 0.00112 0.00010 0.00017 0.00011 -0.00023 -0.00001 -0.00023 -0.00018 0.00015 -0.00006 0.00000 -0.00005 -0.00011 -0.00004 -0.00010 -0.00002 0.00005 0.00000 -0.00010 -0.00013 -0.00011 -0.00001 -0.00005 -0.00003 0.00002 -0.00001 0.00001 -0.00207 -0.00220 -0.00202 -0.00238 -0.00251 -0.00233 2.79722 2.79393 2.60003 2.59664 2.59187 2.60812 2.77564 2.77320 2.61937 2.58005 2.62060 2.57865 2.91739 2.08194 2.09163 2.91853 2.08354 2.09113 2.08965 2.08489 2.08990 2.08889 2.08497 2.09005 2.85116 2.09395 2.07694 2.09369 2.09385 2.09386 2.07691 2.08395 2.09026 2.07943 2.06833 2.10676 2.10809 2.01189 2.12013 2.12111 2.04194 2.00560 2.00804 1.96629 1.88489 1.87827 1.90978 1.92915 1.89354 1.96762 1.88811 1.87771 1.91253 1.92699 1.88873 2.05831 2.04935 2.17553 1.94719 1.91678 1.92599 1.89529 1.88586 1.89147 1.94305 1.91937 1.92721 1.89350 1.88625 1.89325 2.06126 2.17385 2.04805 2.19135 2.04238 2.04928 1.92824 1.89424 1.92640 1.91128 1.89077 1.91292 1.92813 1.92744 1.89774 1.88956 1.91133 1.90959 1.92533 1.91871 1.92394 1.87079 1.92752 1.89663 1.54934 -2.62262 -0.58163 -1.58950 0.52172 2.56270 1.58952 -2.57592 -0.53921 -1.55482 0.56292 2.59964 -3.11607 0.02426 0.02833 -3.11452 -3.13174 0.01121 3.13221 -0.01634 3.13618 0.00104 -0.00505 -3.14019 2.08298 -0.01276 -2.10941 -1.05895 3.12849 1.03184 -2.09174 2.10157 0.00620 1.05020 -1.03968 -3.13505 -3.13973 0.00051 -0.00894 -3.13001 0.00912 -3.13938 0.00449 3.12549 -1.00561 1.09677 -3.10230 -3.10256 -1.00018 1.08394 1.09639 -3.08442 -1.00030 -1.01080 1.08837 -3.10607 -3.11460 -1.01543 1.07331 1.08988 -3.09414 -1.00540 -0.75568 1.30378 -2.88897 2.40472 -1.81901 0.27143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.005120 0.000997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.386556e-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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 12 13 13 13 14 14 14 15 15 15 6 7 8 8 11 11 13 14 8 12 11 12 9 16 17 10 18 19 20 21 22 23 24 25 15 26 27 28 29 30 31 32 33 34 1.4803 1.4786 1.3759 1.3741 1.3715 1.3802 1.4688 1.4675 1.3861 1.3653 1.3867 1.3646 1.5438 1.1017 1.1068 1.5444 1.1026 1.1066 1.1058 1.1033 1.1059 1.1054 1.1033 1.106 1.5088 1.1081 1.0991 1.1079 1.108 1.108 1.099 1.1028 1.1061 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 8 11 11 13 8 11 1 1 1 9 9 16 1 1 1 10 10 18 1 1 2 6 6 6 20 20 21 7 7 7 23 23 24 2 2 3 4 4 5 3 3 3 26 26 27 3 3 3 29 29 30 12 12 12 32 32 33 1 1 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 8 11 13 14 14 12 12 9 16 17 16 17 17 10 18 19 18 19 19 2 4 4 20 21 22 21 22 22 23 24 25 24 25 25 3 5 5 5 15 15 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 118.5066 120.7097 120.7836 115.2723 121.4789 121.5292 116.9918 114.9112 115.0526 112.654 107.9951 107.6183 109.4262 110.5315 108.4947 112.7388 108.181 107.5775 109.5846 110.4097 108.2152 117.935 117.416 124.649 111.5639 109.8237 110.355 108.5899 108.051 108.3732 111.3278 109.9699 110.424 108.4925 108.0721 108.4741 118.0984 124.5531 117.3475 125.5549 117.0214 117.4135 110.4751 108.5314 110.3792 109.513 108.3335 109.5978 110.4622 110.4421 108.7353 108.2664 109.5246 109.3952 110.313 109.9338 110.2328 107.1949 110.4413 108.661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 11 11 8 8 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 12 12 8 8 12 12 11 11 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 4 4 4 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 8 8 12 12 11 11 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 9 16 17 9 16 17 10 18 19 10 18 19 2 4 2 4 1 4 3 5 2 5 2 5 26 27 28 26 27 28 29 30 31 29 30 31 1 2 5 15 2 3 4 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 32 33 34 32 33 88.7878 -150.2478 -33.3049 -91.1401 29.8243 146.7672 91.0571 -147.5982 -30.9081 -89.015 32.3296 149.0197 -178.5002 1.4239 1.5736 -178.5023 -179.4207 0.6612 179.4359 -0.95 179.6678 0.0256 -0.2774 -179.9196 119.3875 -0.6923 -120.8182 -60.6649 179.2553 59.1294 -119.9561 120.3011 0.2581 60.0963 -59.6465 -179.6895 -179.8987 0.0197 -0.5186 -179.3236 0.5229 -179.8604 0.2679 179.0687 -57.6139 62.8399 -177.746 -177.7572 -57.3034 62.1108 62.8193 -176.7269 -57.3127 -57.9086 62.367 -177.9583 -178.4525 -58.1769 61.4978 62.4442 -177.2802 -57.6056 -43.1787 74.8273 -165.4097 137.9165 -104.0775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.14049999999992 AuxInfo=1/0/N:9,10,15,13,14,6,7,12,11,8,5,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:8.3,9.3,10.3,11.2,12.2,13.2/rA:34NN2NN2N2CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1s2s4;s6;s7;s2s3s5;s4s5;s3;s3;s12;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344966 0.000000 4.689768 2.345233 0.000000 2.344942 2.399523 4.093005 0.000000 4.092786 2.399475 2.344956 2.399481 0.000000 1.448628 3.680756 5.991946 2.747731 4.984505 0.000000 1.448780 2.747802 4.917513 3.680825 4.984566 2.499713 0.000000 1.411785 1.342741 3.538191 1.342808 2.681001 2.481942 2.481984 0.000000 2.431341 4.357920 6.550592 3.207809 5.405518 1.516629 3.377833 3.189063 0.000000 2.431542 3.214631 5.099989 4.354239 5.407475 3.366098 1.516572 3.189155 4.590444 0.000000 3.550892 1.350636 1.394812 2.698194 1.350449 4.741023 4.098064 2.259082 5.294706 4.454124 0.000000 3.537945 2.681063 3.538084 1.342740 1.342793 4.089762 4.726163 2.244203 4.442514 5.277743 2.259045 0.000000 6.005504 3.693683 1.457302 5.001080 2.764733 7.222883 6.350513 4.740962 7.706885 6.507337 2.481919 4.106817 0.000000 4.934189 2.765120 1.457383 5.001286 3.693493 6.356413 4.723697 4.107128 6.979287 4.762835 2.482010 4.740994 2.499648 0.000000 4.758000 4.171925 4.758270 2.413120 2.413377 4.971104 6.064465 3.613012 5.134517 6.619767 3.625862 1.490863 4.987892 6.078222 0.000000 2.114160 3.983603 6.170154 2.523330 4.853691 1.096732 3.328636 2.695871 2.161038 3.884344 4.847812 3.802541 7.285173 6.714397 4.460517 0.000000 2.098182 4.425909 6.765072 3.788154 5.959253 1.097098 2.578639 3.368668 2.138689 3.221253 5.594213 5.122634 8.062555 6.959024 6.013332 1.745759 0.000000 2.114455 2.519090 4.410016 3.985747 4.852631 3.334716 1.096885 2.695905 3.907990 2.160798 3.804215 4.832908 5.852333 4.039110 6.247662 4.189985 3.563698 0.000000 2.097995 3.786507 5.958139 4.426597 5.958567 2.582384 1.097145 3.368405 3.235994 2.139277 5.129928 5.580614 7.390992 5.706981 6.834153 3.563135 2.303208 1.745856 0.000000 2.687945 4.529006 6.688857 3.901410 5.866426 2.166436 3.204987 3.581108 1.095499 4.585404 5.560822 5.082041 7.910173 6.931104 5.915550 3.076554 2.505293 3.547284 2.841829 0.000000 2.737355 4.140101 6.126550 2.704271 4.762685 2.178795 3.878454 2.992074 1.094309 5.121391 4.845301 3.759793 7.151175 6.732376 4.321761 2.536638 3.068285 4.221733 3.969980 1.767794 0.000000 3.379783 5.393806 7.585424 3.995820 6.289742 2.154635 4.285100 4.165061 1.094733 5.382796 6.293785 5.209363 8.705633 8.053164 5.680047 2.490974 2.451257 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6.159910 0.000000 2.100617 3.931458 6.107559 2.370457 4.746166 1.101720 3.395896 2.591018 2.174498 4.031698 4.783328 3.670553 7.217572 6.706532 4.335028 0.000000 2.099535 4.407567 6.752089 3.751440 5.936971 1.106833 2.620115 3.307495 2.192475 3.095301 5.584021 5.100134 8.053839 6.983957 6.002949 1.792347 0.000000 2.102162 2.409425 4.321232 3.951502 4.789106 3.389154 1.102566 2.605062 3.989812 2.177696 3.711783 4.802051 5.776749 3.982557 6.239439 4.190313 3.657492 0.000000 2.097334 3.770515 5.959981 4.415195 5.958154 2.607021 1.106566 3.314019 3.059006 2.191253 5.125518 5.588342 7.399662 5.746091 6.852434 3.648721 2.473331 1.789662 0.000000 2.787647 4.756929 6.964428 4.172119 6.194995 2.204754 3.165765 3.772825 1.105796 4.469669 5.852667 5.411547 8.226117 7.185017 6.266240 3.104724 2.574156 3.671502 2.561574 0.000000 2.799907 4.351476 6.379993 3.002014 5.092580 2.180761 3.851234 3.184952 1.103271 5.157381 5.128149 4.108822 7.447617 6.956762 4.699305 2.491989 3.101282 4.242054 3.731226 1.793834 0.000000 3.466256 5.567699 7.793048 4.199866 6.535711 2.189546 4.301860 4.305454 1.105930 5.335927 6.518257 5.456303 8.945967 8.255674 5.952558 2.532454 2.521029 5.019244 3.883178 1.789902 1.791501 0.000000 2.787083 4.135478 6.168194 4.745586 6.169521 3.197725 2.202013 3.751334 4.485732 1.105395 5.380191 5.827944 7.550828 5.969469 7.049255 3.726977 2.604188 3.105108 2.566620 4.518937 5.223157 5.066202 0.000000 2.799414 2.956504 4.610363 4.342513 5.071529 3.875965 2.183193 3.159441 5.160873 1.103309 4.069752 5.105342 5.978887 4.291542 6.484959 4.288139 3.764493 2.503210 3.101941 5.209797 5.593934 5.981538 1.792442 0.000000 3.466701 4.181362 5.901864 5.566260 6.533621 4.321169 2.191013 4.291928 5.326598 1.106002 5.442323 6.506181 7.337219 5.298001 7.901263 5.057554 3.919589 2.532876 2.522513 5.038507 5.967551 6.085672 1.789875 1.792728 0.000000 6.661408 4.356782 2.126926 5.749615 3.539749 7.930461 6.944002 5.469819 8.445753 7.428022 3.209935 4.870809 1.108052 2.796492 5.722765 7.947534 8.730439 6.182239 7.859639 8.619465 7.875333 9.463542 8.282222 6.709957 7.906738 0.000000 6.071179 3.908341 2.095597 4.668895 2.250043 7.166834 6.683447 4.737525 7.795302 7.123155 2.542451 3.561695 1.099072 3.419405 4.207642 6.953579 8.009165 6.166810 7.655513 8.190558 7.196071 8.716856 7.794680 6.354847 7.813960 1.802582 0.000000 6.670820 4.358117 2.125634 5.765897 3.553820 7.937344 6.955893 5.479808 8.749395 7.088015 3.216995 4.887156 1.107932 2.783675 5.748808 7.834413 8.617807 6.356852 7.993562 9.032462 8.317980 9.726628 7.842361 6.182444 7.600518 1.796552 1.803425 0.000000 5.675950 3.556553 2.125606 5.771073 4.362422 7.124815 5.405481 4.895316 7.692860 5.775226 3.212498 5.473605 2.791770 1.108000 6.773848 7.468315 7.708009 4.458793 6.246646 7.586800 7.396352 8.787269 6.796309 5.181420 5.957603 2.628077 3.775238 3.168772 0.000000 5.684804 3.557101 2.125381 5.777624 4.362784 7.127836 5.424635 4.901535 8.019769 5.337606 3.214281 5.476059 2.788169 1.108035 6.781035 7.340485 7.577420 4.704593 6.418214 8.050211 7.858953 9.063716 6.256907 4.484718 5.555761 3.182591 3.766328 2.609813 1.795834 0.000000 4.173252 2.271051 2.097060 4.704924 3.925482 5.651658 3.785001 3.592334 6.422963 3.993410 2.545899 4.752439 3.421520 1.099045 6.212290 6.041730 6.105534 2.956128 4.717092 6.344199 6.322192 7.493207 5.003884 3.381433 4.240108 3.778005 4.190730 3.766345 1.802646 1.801235 0.000000 4.902821 4.753294 5.595884 2.650254 3.278125 4.855276 6.318059 3.984671 5.352143 6.914668 4.410647 2.155845 5.914687 6.873751 1.102762 3.982461 5.738401 6.585285 6.969944 6.310143 4.754671 5.715949 6.918716 6.569625 7.993054 6.677749 5.102117 6.514436 7.585127 7.426750 6.827822 0.000000 5.121395 4.739126 5.363649 2.859964 3.079346 5.213177 6.477507 4.113074 5.289928 7.389802 4.261863 2.153568 5.583647 6.676279 1.106118 4.603390 6.259183 6.523064 7.048101 6.102436 4.408741 5.764762 7.591010 7.126484 8.394221 6.090607 4.746701 6.407207 7.157835 7.414228 6.706813 1.777857 0.000000 5.682051 4.750512 4.793664 3.357678 2.542328 6.030991 6.944883 4.464230 6.491867 7.565715 3.917772 2.153050 4.704404 6.223067 1.100398 5.345240 6.982475 6.936425 7.723203 7.299237 5.760407 7.047830 7.798141 7.052067 8.570994 5.377060 3.728014 5.314376 6.810384 6.745271 6.458866 1.809576 1.792563 0.000000 0.7785751 0.4276074 0.2957138 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= 184 184 184 184 184 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41413 LenC2= 7635 LenP2D= 24965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.39D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -664.985619955802 -665.081262174588 -0.095642218786 -665.319046486351 -0.237784311762 -665.323460662989 -0.004414176638 -665.332326477796 -0.008865814807 -665.333921148080 -0.001594670284 -665.333988587491 -0.000067439410 -665.333995526502 -0.000006939011 -665.334123455537 -0.000127929036 -665.334123555281 -0.000000099743 -665.334123846743 -0.000000291463 -665.334123995823 -0.000000149080 -665.334124015680 -0.000000019857 -665.334124016064 -0.000000000384 -665.334124016193 -0.000000000128 -665.334124016181 0.000000000012 -665.334124016 16 6.629754261999e+02 -3.660240938708e+03 1.276199738114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.95943583e-02 8.10645301e-01 1.30030840e-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 7 7 7 7 7 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 -0.031260615 -0.013048866 -0.001029880 -0.006433813 0.019904175 0.002420074 0.003793894 -0.002046535 -0.000903795 0.008981368 -0.019319773 -0.003137164 -0.017436666 -0.011062092 -0.001013411 0.006877675 -0.007865535 -0.001590297 -0.000923168 0.009257209 0.002074244 0.057855833 0.035830750 0.004320197 0.007667880 -0.008315124 0.008041756 -0.000925790 0.011470452 -0.007910380 -0.032714452 0.033742369 0.007465792 -0.003680616 -0.027720689 -0.007544565 -0.003373462 -0.010225133 -0.001363622 0.008184323 0.005194875 0.000378138 -0.001526608 -0.006718283 -0.006765322 -0.005253469 -0.004220102 -0.001739464 0.001696529 0.008028353 -0.002112828 -0.006792851 -0.001415216 0.001471006 0.006893692 -0.003899903 0.002356666 0.001659385 0.005130165 0.004462845 -0.005286898 -0.002934857 -0.001375533 0.007061431 -0.004795454 0.000896817 0.005136904 -0.002123079 -0.004149900 -0.005647646 -0.002118940 0.000657278 0.001207790 0.008562363 -0.000735030 -0.001732161 -0.007320313 0.002150224 -0.001542840 -0.006471556 -0.003694682 0.001453675 0.007532919 0.000962571 0.006197534 0.003466875 0.003872851 -0.006519752 -0.003752274 -0.000410973 0.006132173 0.004184311 -0.002795171 0.005938920 -0.001507650 0.000014663 0.000146924 -0.005269488 0.005888620 -0.005835120 -0.000153952 0.000838277 0.057855833 0.010941060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -665.351848759615 -665.351874037899 -0.000025278284 -665.351951087169 -0.000077049270 -665.351950957654 0.000000129514 -665.351951513220 -0.000000555566 -665.351951674129 -0.000000160908 -665.351951695165 -0.000000021037 -665.351951696307 -0.000000001142 -665.351951696357 -0.000000000050 -665.351951696397 -0.000000000040 -665.351951696 10 6.621271023685e+02 -3.627352184910e+03 1.260301211109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.026239 -14.020475 -13.979123 -13.975543 -13.974111 -9.992244 -9.989456 -9.962612 -9.926607 -9.923610 -9.917549 -9.914462 -9.883241 -9.880690 -9.878442 -0.930417 -0.879976 -0.850375 -0.798029 -0.780734 -0.692731 -0.672347 -0.659172 -0.645951 -0.631427 -0.585620 -0.572977 -0.528329 -0.510343 -0.489054 -0.465111 -0.438173 -0.423655 -0.417504 -0.399643 -0.392232 -0.386181 -0.379161 -0.366192 -0.356406 -0.350480 -0.348712 -0.341879 -0.340765 -0.332186 -0.331852 -0.325113 -0.318499 -0.301183 -0.300067 -0.288878 -0.286251 -0.260883 -0.192708 -0.191464 -0.184580 -0.181389 -0.040269 -0.021373 0.083418 0.088842 0.090599 0.098374 0.100650 0.103581 0.105545 0.115145 0.117005 0.118930 0.138410 0.147334 0.151398 0.155139 0.161867 0.169813 0.171335 0.174157 0.179000 0.180527 0.182524 0.184054 0.191180 0.197973 0.199508 0.208053 0.212703 0.214224 0.223673 0.228919 0.235379 0.245271 0.256408 0.264219 0.267704 0.271489 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6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|17 H 1S|2S|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 1.15915 0.83110 0.81732 0.70754 0.95085 0.96017 1.17492 0.04591 0.06886 0.40706 1.15960 0.83045 0.87040 0.72858 0.90285 1.11771 0.95390 -0.07303 0.32081 0.34300 1.15912 0.83120 0.81623 0.68978 0.95007 0.95557 1.18491 0.06350 0.06539 0.41407 1.15969 0.83035 0.87881 0.74749 1.05672 0.96716 0.92672 0.16650 0.05573 0.32692 1.15970 0.83036 0.88148 0.73374 1.09375 0.93231 0.92220 0.26825 -0.00233 0.32213 1.17432 0.81427 0.73527 0.62721 0.81453 0.90706 0.91056 0.09520 0.14137 0.13389 1.17432 0.81427 0.73542 0.62434 0.96498 0.75930 0.90800 0.17346 0.06214 0.13453 1.17439 0.81430 0.78080 0.23147 0.87203 0.88181 0.78911 -0.00615 0.14982 0.19939 1.17426 0.81437 0.72740 0.67455 0.91760 0.91283 0.87429 0.21874 0.20626 0.14570 1.17426 0.81437 0.72717 0.67549 0.93053 0.89798 0.87637 0.24231 0.18128 0.14799 1.17440 0.81430 0.78019 0.22590 0.87171 0.87796 0.78779 0.02920 0.11197 0.18896 1.17452 0.81414 0.78639 0.31926 0.85949 0.92581 0.72839 0.18397 -0.05468 0.20434 1.17424 0.81436 0.73167 0.70525 0.78496 0.96509 0.94206 0.09719 0.21061 0.20354 1.17424 0.81436 0.73168 0.70416 0.98909 0.76602 0.93747 0.22239 0.08672 0.20376 1.17419 0.81428 0.72802 0.70169 0.94613 0.86660 0.92499 0.22463 0.15652 0.21551 0.50938 0.23127 0.51636 0.28047 0.51080 0.24339 0.51627 0.27741 0.51078 0.28328 0.50864 0.24340 0.50941 0.27835 0.51057 0.27909 0.50872 0.24501 0.50949 0.27966 0.51108 0.27220 0.50260 0.20274 0.51116 0.27290 0.51094 0.27021 0.51093 0.27025 0.50439 0.21226 0.50669 0.25843 0.50537 0.25983 0.50818 0.25277 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 N N N N N 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 -0.122886 -0.154281 -0.129856 -0.116091 -0.141590 -0.353675 -0.350765 0.113010 -0.665999 -0.667741 0.137608 0.058376 -0.628969 -0.629885 -0.752558 0.259351 0.203168 0.245806 0.206325 0.205932 0.247966 0.212239 0.210333 0.246274 0.210854 0.216713 0.294657 0.215949 0.218849 0.218816 0.283340 0.234881 0.234797 0.239048 0.00000 1.32775849e-01 8.26402877e-01 1.47845273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3375 2.1005 0.3758 2.1604 -78.8497 -87.1173 -92.5575 -2.1070 -1.0709 0.9001 7.3251 -0.9424 -6.3827 -2.1070 -1.0709 0.9001 -12.0122 -7.7906 0.7064 -6.0939 20.2730 2.2933 -2.6844 -2.6757 1.6240 -0.7019 -2969.9239 -1694.9368 -292.7775 -62.5711 -6.7022 -2.6261 -0.9867 7.8401 -5.2487 -802.5193 -575.1708 -337.7931 5.6843 8.3484 -9.3452 0 -665.3519517 8.172E-9 1.986E-5 5.446024,-0.7006794,-4.7453446,-1.566466,-0.7962041,0.6692177 C01 [X(C10H19N5)] 0.1327758 0.8264029 0.1478453 @ 0.000039529 0.000047682 -0.000054059 0.000038318 0.000026497 0.000007592 -0.000012982 -0.000000152 -0.000011763 0.000013607 0.000033437 0.000031183 0.000022435 -0.000015658 -0.000043651 -0.000036856 0.000028825 0.000014761 -0.000002221 -0.000058766 0.000049443 -0.000005836 -0.000058608 -0.000016803 0.000013587 -0.000008686 0.000018547 0.000003339 0.000017743 -0.000006399 -0.000040499 -0.000007992 0.000021184 -0.000034165 0.000001547 0.000017120 0.000033087 0.000001911 -0.000010852 -0.000015872 0.000000990 -0.000037270 -0.000021941 0.000010285 -0.000001542 0.000002247 0.000000429 0.000002719 0.000004131 0.000005330 -0.000005388 -0.000000847 0.000002100 -0.000004938 0.000001287 0.000004412 0.000005301 -0.000000558 -0.000004705 -0.000000759 -0.000002197 -0.000004717 -0.000004931 -0.000000029 0.000003211 -0.000007973 -0.000003243 -0.000001222 0.000004605 -0.000010033 -0.000001765 -0.000000984 -0.000003600 0.000002895 0.000009474 -0.000009092 -0.000009611 0.000008984 0.000005495 0.000003189 0.000004252 -0.000005257 0.000008830 -0.000005528 0.000014555 0.000013398 0.000015003 -0.000026321 -0.000022440 0.000010256 0.000006880 -0.000016169 0.000031696 -0.000001604 -0.000003487 -0.000021912 0.000030009 -0.000001163 -0.000016005 0.000004649 0.000002430 -0.000001363 190.14049999999992 AuxInfo=1/0/N:9,10,15,13,14,6,7,12,11,8,5,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:8.3,9.3,10.3,11.2,12.2,13.2/rA:34NN2NN2N2CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1s2s4;s6;s7;s2s3s5;s4s5;s3;s3;s12;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000035233 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H19N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.14049999999992 0 1 AuxInfo=1/0/N:9,10,15,13,14,6,7,12,11,8,5,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:8.3,9.3,10.3,11.2,12.2,13.2/rA:34NN2NN2N2CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1s2s4;s6;s7;s2s3s5;s4s5;s3;s3;s12;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8110.inp" -scrdir="/scratch/" chk=000035233-Freq.chk nprocshared=8 mem=31GB #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 000035233 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 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000073 0.000022 0.170842 0.029684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.014474e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1039.5719378326 188 436 188 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.14049999999992 AuxInfo=1/0/N:9,10,15,13,14,6,7,12,11,8,5,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:8.3,9.3,10.3,11.2,12.2,13.2/rA:34NN2NN2N2CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1s2s4;s6;s7;s2s3s5;s4s5;s3;s3;s12;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356346 0.000000 4.714946 2.359892 0.000000 2.360216 2.444429 4.129634 0.000000 4.122390 2.441646 2.363556 2.427496 0.000000 1.480257 3.726368 6.046479 2.770545 5.034810 0.000000 1.478553 2.777066 4.967914 3.732268 5.048502 2.542908 0.000000 1.375855 1.374075 3.585313 1.386138 2.746582 2.482799 2.482210 0.000000 2.516907 4.544298 6.768587 3.439735 5.670313 1.543792 3.372077 3.348225 0.000000 2.517248 3.411969 5.347440 4.539854 5.659498 3.395384 1.544396 3.330857 4.563496 0.000000 3.579449 1.371535 1.380170 2.749548 1.386743 4.801667 4.148067 2.319124 5.533196 4.692824 0.000000 3.575214 2.744560 3.579772 1.365284 1.364581 4.135377 4.801486 2.319406 4.713992 5.517019 2.321152 0.000000 6.041885 3.723664 1.468816 5.045482 2.784291 7.287080 6.413206 4.804866 7.957387 6.773300 2.485850 4.148385 0.000000 4.986477 2.793875 1.467532 5.063049 3.730648 6.439595 4.793936 4.167340 7.186371 5.005988 2.485330 4.806470 2.503539 0.000000 4.812075 4.253276 4.819894 2.451964 2.456481 5.025948 6.155184 3.702356 5.424678 6.871220 3.706823 1.508775 5.048750 6.159910 0.000000 2.100617 3.931458 6.107559 2.370458 4.746166 1.101720 3.395897 2.591018 2.174498 4.031699 4.783329 3.670553 7.217572 6.706532 4.335028 0.000000 2.099534 4.407566 6.752089 3.751440 5.936971 1.106833 2.620115 3.307495 2.192475 3.095301 5.584022 5.100133 8.053839 6.983957 6.002949 1.792347 0.000000 2.102161 2.409425 4.321232 3.951501 4.789106 3.389153 1.102566 2.605062 3.989811 2.177696 3.711783 4.802051 5.776749 3.982557 6.239439 4.190313 3.657492 0.000000 2.097333 3.770515 5.959981 4.415195 5.958154 2.607021 1.106565 3.314019 3.059006 2.191253 5.125518 5.588342 7.399662 5.746090 6.852433 3.648721 2.473330 1.789662 0.000000 2.787646 4.756928 6.964427 4.172119 6.194995 2.204754 3.165764 3.772824 1.105796 4.469669 5.852667 5.411546 8.226117 7.185016 6.266240 3.104724 2.574156 3.671501 2.561573 0.000000 2.799907 4.351475 6.379993 3.002014 5.092580 2.180761 3.851234 3.184952 1.103272 5.157382 5.128149 4.108822 7.447617 6.956762 4.699304 2.491990 3.101282 4.242054 3.731226 1.793835 0.000000 3.466256 5.567698 7.793048 4.199866 6.535711 2.189546 4.301859 4.305454 1.105929 5.335927 6.518257 5.456302 8.945967 8.255673 5.952558 2.532453 2.521029 5.019243 3.883177 1.789902 1.791501 0.000000 2.787082 4.135477 6.168193 4.745586 6.169521 3.197725 2.202013 3.751334 4.485732 1.105395 5.380191 5.827944 7.550828 5.969468 7.049255 3.726977 2.604188 3.105107 2.566619 4.518936 5.223157 5.066202 0.000000 2.799414 2.956504 4.610363 4.342513 5.071529 3.875965 2.183193 3.159441 5.160872 1.103309 4.069752 5.105342 5.978887 4.291542 6.484959 4.288139 3.764493 2.503210 3.101941 5.209796 5.593934 5.981538 1.792442 0.000000 3.466701 4.181362 5.901864 5.566260 6.533621 4.321169 2.191013 4.291928 5.326598 1.106001 5.442324 6.506180 7.337219 5.298001 7.901263 5.057554 3.919589 2.532876 2.522512 5.038507 5.967550 6.085672 1.789874 1.792728 0.000000 6.661409 4.356783 2.126927 5.749615 3.539749 7.930461 6.944002 5.469819 8.445753 7.428022 3.209934 4.870809 1.108052 2.796493 5.722765 7.947534 8.730439 6.182239 7.859639 8.619465 7.875333 9.463542 8.282222 6.709957 7.906738 0.000000 6.071180 3.908342 2.095597 4.668895 2.250043 7.166834 6.683448 4.737525 7.795303 7.123155 2.542451 3.561695 1.099072 3.419405 4.207643 6.953580 8.009166 6.166811 7.655513 8.190558 7.196071 8.716857 7.794680 6.354848 7.813960 1.802581 0.000000 6.670820 4.358117 2.125634 5.765896 3.553820 7.937343 6.955893 5.479808 8.749395 7.088015 3.216994 4.887156 1.107931 2.783675 5.748809 7.834413 8.617807 6.356852 7.993562 9.032461 8.317979 9.726628 7.842360 6.182444 7.600518 1.796552 1.803425 0.000000 5.675951 3.556554 2.125606 5.771074 4.362422 7.124815 5.405482 4.895316 7.692860 5.775226 3.212498 5.473606 2.791771 1.108000 6.773849 7.468316 7.708010 4.458794 6.246646 7.586800 7.396352 8.787269 6.796309 5.181420 5.957603 2.628078 3.775239 3.168772 0.000000 5.684805 3.557101 2.125381 5.777624 4.362784 7.127836 5.424636 4.901535 8.019769 5.337605 3.214280 5.476059 2.788168 1.108035 6.781035 7.340485 7.577420 4.704594 6.418214 8.050211 7.858953 9.063716 6.256906 4.484718 5.555762 3.182591 3.766328 2.609812 1.795833 0.000000 4.173252 2.271051 2.097059 4.704924 3.925481 5.651658 3.785002 3.592334 6.422963 3.993410 2.545898 4.752439 3.421519 1.099044 6.212290 6.041731 6.105535 2.956129 4.717092 6.344199 6.322192 7.493207 5.003884 3.381433 4.240109 3.778005 4.190730 3.766343 1.802646 1.801235 0.000000 4.902821 4.753293 5.595884 2.650255 3.278125 4.855276 6.318059 3.984671 5.352143 6.914668 4.410648 2.155845 5.914687 6.873750 1.102762 3.982462 5.738401 6.585284 6.969943 6.310143 4.754671 5.715949 6.918716 6.569625 7.993054 6.677749 5.102117 6.514436 7.585127 7.426750 6.827822 0.000000 5.121394 4.739125 5.363650 2.859963 3.079346 5.213176 6.477507 4.113073 5.289927 7.389801 4.261863 2.153568 5.583647 6.676278 1.106118 4.603389 6.259182 6.523063 7.048100 6.102435 4.408740 5.764762 7.591009 7.126483 8.394220 6.090607 4.746702 6.407207 7.157836 7.414228 6.706812 1.777857 0.000000 5.682052 4.750512 4.793664 3.357678 2.542328 6.030991 6.944884 4.464230 6.491867 7.565716 3.917772 2.153050 4.704404 6.223067 1.100398 5.345241 6.982475 6.936425 7.723203 7.299237 5.760407 7.047830 7.798141 7.052067 8.570995 5.377060 3.728014 5.314376 6.810385 6.745272 6.458866 1.809576 1.792564 0.000000 C10H19N5 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 0 190.14049999999992 AuxInfo=1/0/N:9,10,15,13,14,6,7,12,11,8,5,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:8.3,9.3,10.3,11.2,12.2,13.2/rA:34NN2NN2N2CCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1s2s4;s6;s7;s2s3s5;s4s5;s3;s3;s12;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7785751 0.4276074 0.2957138 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= 8256 NPrTT= 41413 LenC2= 7635 LenP2D= 24965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.39D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -665.026582586859 -665.106229443128 -0.079646856269 -665.325906603675 -0.219677160546 -665.330175175777 -0.004268572103 -665.350083377643 -0.019908201866 -665.351791174462 -0.001707796819 -665.351858497067 -0.000067322605 -665.351872072228 -0.000013575161 -665.351874612341 -0.000002540113 -665.351938775071 -0.000064162730 -665.351939186636 -0.000000411565 -665.351939077938 0.000000108699 -665.351939327758 -0.000000249820 -665.351939335352 -0.000000007594 -665.351939335862 -0.000000000511 -665.351939335924 -0.000000000061 -665.351939335940 -0.000000000017 -665.351939336 17 6.621271523627e+02 -3.627352314176e+03 1.260301284645e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327399. IVT= 127598 IEndB= 127598 NGot= 4160749568 MDV= 4002797710 LenX= 4002797710 LenY= 4002761925 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= 17766 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749036 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209744. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.47D-15 1.00D-09 XBig12= 3.75D+02 1.13D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.47D-15 1.00D-09 XBig12= 1.55D+02 2.83D+00. 102 vectors produced by pass 2 Test12= 7.47D-15 1.00D-09 XBig12= 2.98D-01 6.17D-02. 102 vectors produced by pass 3 Test12= 7.47D-15 1.00D-09 XBig12= 1.20D-04 1.46D-03. 52 vectors produced by pass 4 Test12= 7.47D-15 1.00D-09 XBig12= 1.12D-08 8.54D-06. 6 vectors produced by pass 5 Test12= 7.47D-15 1.00D-09 XBig12= 9.13D-13 9.54D-08. 1 vectors produced by pass 6 Test12= 7.47D-15 1.00D-09 XBig12= 3.13D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 467 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.698 -6.223 163.929 2.000 -3.527 96.190 356.485 -14.039 274.456 7.584 -14.435 153.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1374.800S Sun May 7 02:27:25 2017 -14.02624 -14.02048 -13.97912 -13.97554 -13.97411 -9.99224 -9.98945 -9.96261 -9.92661 -9.92361 -9.91755 -9.91446 -9.88324 -9.88069 -9.87844 -0.93042 -0.87998 -0.85037 -0.79803 -0.78073 -0.69273 -0.67235 -0.65917 -0.64595 -0.63143 -0.58562 -0.57298 -0.52833 -0.51034 -0.48905 -0.46511 -0.43817 -0.42366 -0.41750 -0.39964 -0.39223 -0.38618 -0.37916 -0.36619 -0.35641 -0.35048 -0.34871 -0.34188 -0.34076 -0.33219 -0.33185 -0.32511 -0.31850 -0.30118 -0.30007 -0.28888 -0.28625 -0.26088 -0.19271 -0.19146 -0.18458 -0.18139 -0.04027 -0.02137 0.08342 0.08884 0.09060 0.09838 0.10065 0.10358 0.10555 0.11515 0.11700 0.11893 0.13841 0.14734 0.15140 0.15514 0.16187 0.16982 0.17134 0.17415 0.17900 0.18053 0.18254 0.18405 0.19118 0.19798 0.19951 0.20805 0.21270 0.21423 0.22368 0.22893 0.23538 0.24528 0.25641 0.26422 0.26772 0.27149 0.27443 0.28494 0.28955 0.29866 0.29984 0.31392 0.31487 0.31719 0.32058 0.34774 0.34937 0.35587 0.36684 0.37816 0.38991 0.40009 0.40145 0.41955 0.42768 0.44103 0.45049 0.45748 0.46304 0.47466 0.50345 0.50504 0.51746 0.53115 0.57799 0.60897 0.61829 0.63936 0.64847 0.67063 0.71702 0.72372 0.75188 0.76312 0.77009 0.78638 0.82995 0.84564 0.86803 0.87477 0.88423 0.88985 0.90198 0.92162 0.93689 0.95249 0.97364 0.98215 1.02699 1.03408 1.06203 1.07106 1.08409 1.09727 1.10284 1.10405 1.11570 1.11832 1.12516 1.13702 1.14478 1.16692 1.17666 1.21479 1.23105 1.26293 1.29405 1.31431 1.36951 1.41169 1.44369 1.46312 1.54403 1.55959 22.42402 22.47031 22.47191 22.53055 22.54050 22.55895 22.59508 22.62879 22.64624 22.65351 31.49224 31.51982 31.54113 31.58805 31.60211 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 N N N N N 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 -0.122894 -0.154311 -0.129845 -0.116111 -0.141612 -0.353657 -0.350774 0.113035 -0.666006 -0.667720 0.137642 0.058385 -0.628964 -0.629885 -0.752562 0.259346 0.203166 0.245809 0.206326 0.205931 0.247968 0.212238 0.210331 0.246267 0.210851 0.216710 0.294657 0.215947 0.218843 0.218814 0.283342 0.234882 0.234799 0.239052 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 N N N N N C C C C C C C C C C -0.122894 -0.154311 -0.129845 -0.116111 -0.141612 0.108855 0.101362 0.113035 0.000131 -0.000271 0.137642 0.058385 0.098350 0.091113 -0.043829 0.00000 -1.36931968e-01 -8.27688936e-01 1.36373507e-01 2.04698051e+02 -6.22337205e+00 1.63928720e+02 2.00018960e+00 -3.52703760e+00 9.61901075e+01 -21.4868 -0.0012 -0.0012 -0.0009 1.6780 7.8496 12.2681 47.7416 52.8764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.0845 47.6875 52.8223 71.5826 74.8128 100.5548 116.8849 145.1662 157.3665 169.4513 180.6979 203.7417 213.9508 220.4288 250.0901 265.9235 300.9338 325.8119 342.8844 393.7816 422.2081 504.0939 521.7475 548.4991 575.8000 606.8092 611.5670 711.3601 766.7011 777.2344 793.5239 809.1824 878.7775 900.1268 935.1249 967.9384 999.3304 1030.5893 1050.2862 1055.1100 1069.8158 1075.3002 1082.8628 1098.1572 1099.6918 1150.0277 1184.8164 1192.5186 1223.2914 1240.8699 1267.0704 1304.8011 1308.2039 1348.0111 1354.7384 1362.3955 1380.9031 1383.6192 1390.5473 1410.5623 1410.6215 1431.7464 1446.2347 1453.8697 1455.0745 1460.1513 1466.2405 1467.3671 1469.7034 1470.1477 1481.6644 1483.1313 1484.8492 1491.6736 1492.8531 1540.9631 1581.9420 2955.9442 2962.1974 2981.3304 2982.6435 2995.5053 2999.0562 3005.1635 3026.8298 3028.9323 3066.6855 3068.4626 3082.4005 3082.9924 3086.4684 3099.1963 3101.4247 3124.3229 3125.0566 3129.1664 1.0177 3.1483 2.7105 2.6701 3.0859 2.9582 1.7873 1.1069 2.1749 1.7434 5.4375 5.6142 1.8915 1.0592 1.4591 2.9936 3.0926 2.5635 2.2849 2.5806 3.3925 3.4114 4.3501 3.3912 4.6463 3.9745 4.2122 11.1946 1.6435 1.2107 7.3895 2.0666 3.7488 10.6992 2.1356 2.5219 2.2475 2.5511 1.6338 1.3752 2.1593 2.0292 1.8246 1.7653 1.2177 1.3674 3.0733 2.9603 2.8894 4.6026 3.5767 1.3803 1.5748 1.2715 3.0501 1.3236 1.2170 1.2196 1.4934 1.1423 1.3168 1.8286 1.9142 1.1018 1.1640 1.2539 1.1980 1.1700 1.1808 1.0723 1.0493 1.0549 1.0543 1.8913 1.0519 3.0092 4.0009 1.0368 1.0373 1.0357 1.0356 1.0388 1.0644 1.0642 1.1009 1.1014 1.0994 1.0990 1.0982 1.0941 1.0970 1.1020 1.1022 1.0961 1.0957 1.1009 0.0003 0.0042 0.0045 0.0081 0.0102 0.0176 0.0144 0.0137 0.0317 0.0295 0.1046 0.1373 0.0510 0.0303 0.0538 0.1247 0.1650 0.1603 0.1583 0.2358 0.3563 0.5107 0.6977 0.6011 0.9076 0.8622 0.9282 3.3376 0.5692 0.4309 2.7415 0.7973 1.7057 5.1075 1.1003 1.3921 1.3224 1.5964 1.0618 0.9020 1.4561 1.3824 1.2606 1.2543 0.8676 1.0655 2.5419 2.4804 2.5475 4.1754 3.3832 1.3846 1.5879 1.3613 3.2982 1.4475 1.3673 1.3756 1.7013 1.3391 1.5438 2.2085 2.3589 1.3722 1.4521 1.5752 1.5175 1.4843 1.5027 1.3655 1.3572 1.3671 1.3696 2.4794 1.3812 4.2101 5.8992 5.3375 5.3628 5.4237 5.4281 5.4920 5.6405 5.6625 5.9427 5.9538 6.0919 6.0965 6.1479 6.1273 6.1571 6.2364 6.2462 6.3038 6.3047 6.3514 0.3358 0.4555 0.1466 0.0056 1.5881 3.9511 0.7998 0.2416 1.7942 1.4986 0.3584 0.7340 0.3929 0.5911 0.3681 4.0346 0.3827 0.9628 0.9506 13.5506 7.7813 3.5654 0.2691 2.2785 11.7288 4.0085 6.1890 0.2665 20.0059 4.2395 13.2457 6.9717 15.3335 9.4840 19.4352 0.0693 46.7733 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