Gaussian 09 GINC-KIMIK2030 CBGUSER 000297773 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:18,17,16,14,12,13,9,10,11,7,15,6,5,8,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s5s6;s1s4s5;s6;s6;s4;s9;s10;s12s13;s2s3;s11;s15;s16;s7;s9;s10;s3;s4;s11;s11;s12;s13;s14;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25180.inp" -scrdir="/scratch/" chk=000297773.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 000297773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 6 6 6 7 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 17 18 18 8 15 5 15 22 8 11 23 7 8 7 9 10 19 12 20 13 21 16 24 25 14 26 14 27 28 17 18 29 30 31 32 33 34 1.2179 1.2188 1.4294 1.4079 1.0238 1.3934 1.4861 1.0289 1.344 1.5232 1.4708 1.4042 1.405 1.0968 1.3972 1.0888 1.3967 1.0894 1.5049 1.1154 1.1212 1.3984 1.0891 1.3991 1.0894 1.0884 1.4995 1.3306 1.0964 1.1043 1.0983 1.1 1.0807 1.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 15 8 8 11 3 3 7 7 7 9 5 5 6 1 1 4 6 6 12 6 6 13 4 4 4 16 16 24 9 9 14 10 10 14 12 12 13 2 2 3 11 11 18 15 15 15 30 30 31 16 16 33 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 15 22 22 11 23 23 7 8 8 9 10 10 6 19 19 4 5 5 12 20 20 13 21 21 16 24 25 24 25 25 14 26 26 14 27 27 13 28 28 3 17 17 18 29 29 30 31 32 31 32 32 33 34 34 124.8488 114.9517 119.9632 119.1186 118.2288 114.5982 122.8452 116.8552 120.0135 120.7858 119.4121 119.7953 125.1594 120.0442 114.786 123.5154 121.1877 114.9341 119.9343 119.8465 120.2125 119.9089 119.9371 120.1538 112.1813 107.4494 109.4067 111.1508 109.909 106.5545 120.2183 119.8304 119.9509 120.2365 119.8159 119.9473 119.905 120.0729 120.0214 121.5774 124.11 114.3124 122.6641 115.3181 122.0163 109.8567 112.8708 112.376 106.8478 106.6988 107.8577 122.9512 124.1589 112.8894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 22 22 5 5 22 22 11 11 23 23 8 8 8 23 23 23 3 3 8 8 3 3 7 7 9 9 10 10 7 7 10 10 7 7 9 9 6 6 20 20 6 6 21 21 4 4 24 24 25 25 9 9 26 26 10 10 27 27 2 2 2 3 3 3 11 11 29 29 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 5 5 5 5 15 15 15 15 8 8 8 8 11 11 11 11 11 11 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 7 8 7 8 2 17 2 17 1 5 1 5 16 24 25 16 24 25 6 19 6 19 1 4 1 4 5 19 5 19 12 20 12 20 13 21 13 21 14 26 14 26 14 27 14 27 18 29 18 29 18 29 13 28 13 28 12 28 12 28 30 31 32 30 31 32 33 34 33 34 143.51 -42.6423 -30.8763 142.9714 -2.662 177.4766 171.4622 -8.3993 15.5998 -171.2562 162.721 -24.135 101.9005 -135.6461 -20.3436 -46.3614 76.092 -168.6055 -3.8401 174.9283 -177.5006 1.2678 -98.0345 88.6464 75.9969 -97.3221 -58.8265 122.3478 122.1292 -56.6966 -179.1194 -0.0609 -0.0787 178.9798 179.4564 -0.7106 0.4025 -179.7645 -0.2778 179.4833 -179.3329 0.4283 -0.3716 179.8369 179.7957 0.0042 169.19 -11.2329 48.8614 -131.5615 -68.8519 110.7252 0.3103 -179.9696 -179.4505 0.2695 0.0157 -179.7045 179.8069 0.0867 0.7887 -118.3404 119.4124 -179.3539 61.517 -60.7302 179.4158 -0.315 -0.1333 -179.8641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 204 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= 9870 NPrTT= 50512 LenC2= 8683 LenP2D= 27974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.02D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00048 0.00242 0.00333 0.00602 0.01101 0.01319 0.01497 0.01665 0.01758 0.01793 0.01893 0.02054 0.02077 0.02103 0.02106 0.02113 0.02118 0.02120 0.02143 0.02267 0.02974 0.03012 0.03523 0.04071 0.04606 0.05081 0.06425 0.06950 0.07622 0.07972 0.09895 0.13088 0.14985 0.15069 0.15883 0.15973 0.15988 0.15998 0.15999 0.16002 0.16007 0.16021 0.16045 0.16161 0.16281 0.16510 0.20725 0.21678 0.21957 0.21994 0.22188 0.22691 0.22993 0.23738 0.24321 0.24919 0.25120 0.26394 0.28287 0.29986 0.31174 0.31535 0.32059 0.32192 0.32819 0.33295 0.33585 0.33881 0.33998 0.34057 0.34104 0.34828 0.34886 0.34912 0.34934 0.34999 0.35714 0.35956 0.37984 0.39522 0.41488 0.42182 0.42884 0.43013 0.43852 0.44911 0.45723 0.45831 0.46075 0.47795 0.56588 0.58871 0.74896 0.95667 1.43583 RFO step: Lambda=-1.19568760D-08. 1 2 3 0.00179183 0.00000239 0.00000000 0.00000163 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.41494 2.40815 2.71914 2.62383 1.93974 2.59253 2.78711 1.97011 2.60013 2.89216 2.78265 2.70104 2.69759 2.07370 2.66722 2.07020 2.66264 2.07189 2.86599 2.09243 2.09075 2.67292 2.07088 2.67474 2.07021 2.07003 2.87998 2.56257 2.07841 2.08286 2.08569 2.08760 2.07025 2.07408 2.33100 1.95509 1.99261 2.11416 2.07749 2.08598 2.07053 2.18376 2.01712 2.16729 2.05924 2.05591 2.25829 1.97853 2.04464 2.14620 2.07301 2.06387 2.10887 2.09209 2.07973 2.11616 2.07411 2.09287 1.95294 1.91537 1.85814 1.91863 1.93163 1.88513 2.10273 2.08735 2.09298 2.09772 2.09054 2.09490 2.08438 2.09912 2.09954 2.17305 2.10471 2.00530 2.17228 2.01332 2.09750 1.89666 1.98853 1.90457 1.90619 1.87054 1.89383 2.12440 2.12029 2.03850 2.65370 -0.65987 -0.37757 2.59205 0.05122 -3.10701 3.08070 -0.07754 0.01974 -3.13733 -3.00824 0.11788 2.10588 -2.04254 -0.00655 -1.14987 0.98489 3.02088 -0.13597 2.93972 -3.12176 -0.04607 -2.76723 0.38918 0.20707 -2.91970 -0.55543 2.65416 2.62857 -0.44503 -3.12421 -0.05909 -0.02494 3.04018 3.13774 -0.01395 0.03580 -3.11589 -0.00340 3.12094 -3.06905 0.05529 -0.01824 3.13137 3.13355 -0.00001 2.18306 -0.97308 0.05016 -3.10598 -2.03081 1.09623 0.02175 -3.13810 -3.10253 0.02081 -0.01104 -3.13438 3.12251 -0.00083 -0.80693 -2.93644 1.22734 2.35060 0.22109 -1.89832 3.11415 -0.02447 -0.01224 3.13233 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00007 -0.00002 0.00003 -0.00011 0.00004 -0.00003 0.00013 -0.00004 -0.00005 0.00005 0.00001 -0.00020 -0.00016 0.00009 0.00013 0.00012 0.00026 -0.00017 -0.00003 0.00000 0.00009 0.00036 0.00044 0.00261 0.00271 0.00258 0.00225 0.00234 0.00222 0.00005 0.00008 0.00001 0.00003 -0.00008 -0.00016 -0.00003 -0.00010 -0.00005 -0.00007 -0.00005 -0.00007 -0.00005 -0.00009 -0.00005 -0.00009 0.00004 0.00003 0.00004 0.00003 0.00002 0.00002 0.00006 0.00006 0.00000 0.00000 0.00001 0.00001 0.00084 0.00079 0.00071 0.00067 0.00076 0.00072 0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00013 -0.00004 0.00005 -0.00026 -0.00017 -0.00008 -0.00006 -0.00010 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00003 0.00001 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-0.00003 0.00002 0.00000 -0.00010 -0.00009 0.00007 0.00001 0.00002 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00007 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00004 0.00006 -0.00005 -0.00004 0.00001 -0.00003 0.00008 -0.00001 -0.00007 0.00000 0.00000 0.00000 -0.00010 0.00003 0.00006 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00010 0.00014 -0.00004 0.00005 0.00012 -0.00017 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00010 -0.00007 0.00010 -0.00007 -0.00003 0.00000 -0.00009 0.00005 -0.00004 0.00012 -0.00002 -0.00006 0.00005 0.00001 -0.00016 -0.00015 0.00020 0.00021 0.00022 0.00033 -0.00014 -0.00003 -0.00009 0.00006 0.00050 0.00065 0.00328 0.00337 0.00322 0.00268 0.00278 0.00263 0.00006 0.00003 0.00005 0.00002 -0.00019 -0.00034 -0.00017 -0.00032 -0.00011 -0.00007 -0.00014 -0.00011 -0.00005 -0.00008 -0.00002 -0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 0.00108 0.00096 0.00094 0.00081 0.00105 0.00092 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00020 -0.00008 -0.00003 -0.00030 -0.00019 -0.00014 -0.00018 -0.00017 -0.00004 -0.00003 2.41494 2.40805 2.71905 2.62390 1.93976 2.59256 2.78711 1.97011 2.60015 2.89219 2.78266 2.70102 2.69761 2.07369 2.66724 2.07021 2.66262 2.07189 2.86592 2.09245 2.09076 2.67289 2.07088 2.67476 2.07021 2.07002 2.88003 2.56256 2.07842 2.08286 2.08570 2.08757 2.07024 2.07407 2.33097 1.95515 1.99256 2.11412 2.07750 2.08595 2.07062 2.18374 2.01705 2.16730 2.05924 2.05591 2.25819 1.97856 2.04470 2.14620 2.07299 2.06390 2.10888 2.09210 2.07971 2.11616 2.07410 2.09288 1.95283 1.91551 1.85810 1.91868 1.93175 1.88495 2.10273 2.08732 2.09301 2.09772 2.09055 2.09488 2.08437 2.09914 2.09953 2.17303 2.10481 2.00523 2.17238 2.01324 2.09747 1.89666 1.98844 1.90462 1.90615 1.87066 1.89381 2.12434 2.12034 2.03850 2.65354 -0.66002 -0.37736 2.59226 0.05144 -3.10668 3.08056 -0.07757 0.01965 -3.13727 -3.00774 0.11853 2.10916 -2.03917 -0.00333 -1.14718 0.98767 3.02351 -0.13591 2.93975 -3.12171 -0.04605 -2.76742 0.38885 0.20690 -2.92002 -0.55554 2.65408 2.62842 -0.44514 -3.12426 -0.05916 -0.02496 3.04014 3.13778 -0.01391 0.03581 -3.11588 -0.00338 3.12095 -3.06901 0.05532 -0.01824 3.13138 3.13356 -0.00001 2.18414 -0.97212 0.05110 -3.10517 -2.02977 1.09715 0.02175 -3.13809 -3.10252 0.02082 -0.01105 -3.13440 3.12249 -0.00085 -0.80713 -2.93652 1.22731 2.35029 0.22089 -1.89846 3.11397 -0.02464 -0.01228 3.13229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.008601 0.001792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.450187e-08 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 2 3 3 3 4 4 4 5 5 6 6 6 7 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 17 18 18 8 15 5 15 22 8 11 23 7 8 7 9 10 19 12 20 13 21 16 24 25 14 26 14 27 28 17 18 29 30 31 32 33 34 1.2779 1.2743 1.4389 1.3885 1.0265 1.3719 1.4749 1.0425 1.3759 1.5305 1.4725 1.4293 1.4275 1.0974 1.4114 1.0955 1.409 1.0964 1.5166 1.1073 1.1064 1.4144 1.0959 1.4154 1.0955 1.0954 1.524 1.3561 1.0998 1.1022 1.1037 1.1047 1.0955 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 15 8 8 11 3 3 7 7 7 9 5 5 6 1 1 4 6 6 12 6 6 13 4 4 4 16 16 24 9 9 14 10 10 14 12 12 13 2 2 3 11 11 18 15 15 15 30 30 31 16 16 33 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 15 22 22 11 23 23 7 8 8 9 10 10 6 19 19 4 5 5 12 20 20 13 21 21 16 24 25 24 25 25 14 26 26 14 27 27 13 28 28 3 17 17 18 29 29 30 31 32 31 32 32 33 34 34 133.5567 112.0184 114.1681 121.1327 119.0315 119.5176 118.6328 125.1202 115.5724 124.1768 117.9856 117.795 129.3903 113.3613 117.1491 122.9682 118.7748 118.2512 120.8295 119.8678 119.1599 121.2472 118.8378 119.9125 111.8951 109.7428 106.4638 109.9292 110.6743 108.0098 120.4775 119.5961 119.919 120.1905 119.7789 120.029 119.426 120.2707 120.2951 124.5068 120.591 114.8953 124.4624 115.3547 120.1777 108.6705 113.9346 109.124 109.2167 107.1743 108.5083 121.719 121.4835 116.7972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 22 22 5 5 22 22 11 11 23 23 8 8 8 23 23 23 3 3 8 8 3 3 7 7 9 9 10 10 7 7 10 10 7 7 9 9 6 6 20 20 6 6 21 21 4 4 24 24 25 25 9 9 26 26 10 10 27 27 2 2 2 3 3 3 11 11 29 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 5 5 5 5 15 15 15 15 8 8 8 8 11 11 11 11 11 11 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 7 8 7 8 2 17 2 17 1 5 1 5 16 24 25 16 24 25 6 19 6 19 1 4 1 4 5 19 5 19 12 20 12 20 13 21 13 21 14 26 14 26 14 27 14 27 18 29 18 29 18 29 13 28 13 28 12 28 12 28 30 31 32 30 31 32 33 34 33 152.0456 -37.8079 -21.6329 148.5136 2.9349 -178.0187 176.511 -4.4426 1.1313 -179.7556 -172.3592 6.7539 120.6582 -117.029 -0.3754 -65.8824 56.4303 173.0839 -7.7907 168.4334 -178.8637 -2.6395 -158.5505 22.2985 11.8643 -167.2867 -31.8237 152.072 150.6058 -25.4986 -179.0038 -3.3854 -1.4289 174.1894 179.7793 -0.7993 2.0512 -178.5273 -0.1946 178.8167 -175.8436 3.1677 -1.0453 179.4145 179.5393 -0.0009 125.08 -55.7533 2.8738 -177.9595 -116.3571 62.8096 1.246 -179.7998 -177.7621 1.1922 -0.6325 -179.5865 178.9065 -0.0475 -46.2337 -168.2456 70.3213 134.6792 12.6673 -108.7658 178.4277 -1.4021 -0.7012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:18,17,16,14,12,13,9,10,11,7,15,6,5,8,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s5s6;s1s4s5;s6;s6;s4;s9;s10;s12s13;s2s3;s11;s15;s16;s7;s9;s10;s3;s4;s11;s11;s12;s13;s14;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.868271 0.000000 3.304721 2.294504 0.000000 2.301924 2.704588 3.277785 0.000000 2.392707 2.866515 1.429373 2.459918 0.000000 4.518222 4.881400 2.967337 4.675900 2.499287 0.000000 3.136983 4.078075 2.435843 3.327193 1.344003 1.470843 0.000000 1.217938 2.913520 2.516045 1.393352 1.523239 3.882600 2.484890 0.000000 5.479418 4.824612 3.221473 5.142203 3.173779 1.404247 2.499916 4.622640 0.000000 5.193846 6.122428 4.015965 5.805728 3.570495 1.404971 2.483340 4.834512 2.430342 0.000000 2.820603 3.573649 4.563735 1.486125 3.840408 6.114757 4.715070 2.482996 6.627824 7.173395 0.000000 6.786023 6.023544 4.381573 6.537065 4.507050 2.425344 3.777479 5.986402 1.397225 2.799618 8.023026 0.000000 6.556688 7.099464 4.989392 7.068253 4.791810 2.425169 3.765993 6.149407 2.799173 1.396655 8.476922 2.421552 0.000000 7.249636 7.059879 5.143544 7.383235 5.173984 2.801780 4.272495 6.639219 2.423740 2.424081 8.852051 1.398400 1.399107 0.000000 3.929149 1.218785 1.407909 3.363948 2.514989 4.230290 3.672332 3.067521 4.174818 5.366087 4.430265 5.270698 6.250019 6.212034 0.000000 3.759795 3.331346 4.918014 2.482327 4.609821 7.012246 5.706986 3.404216 7.358263 8.140209 1.504888 8.719781 9.385182 9.644614 4.358455 0.000000 5.196902 2.404936 2.443177 4.840784 3.810958 5.073631 4.839037 4.480087 4.823814 6.059477 5.802824 5.630709 6.711605 6.524773 1.499508 5.503175 0.000000 4.855229 4.532632 6.224496 3.731994 5.927642 8.328776 7.002039 4.661494 8.674129 9.442325 2.489271 10.034967 10.702182 10.971149 5.588143 1.330563 6.616406 0.000000 3.118581 4.814042 3.425651 3.419439 2.117862 2.172309 1.096787 2.680771 3.278957 2.831737 4.652220 4.472429 4.157687 4.826802 4.589650 5.858963 5.847827 7.083628 0.000000 5.405711 4.124097 3.002059 4.638554 3.050481 2.163138 2.717743 4.382814 1.088779 3.416557 6.105852 2.160719 3.887891 3.411148 3.648542 6.722314 4.374225 8.012488 3.522280 0.000000 4.877729 6.495852 4.379464 5.867314 3.747442 2.165294 2.692196 4.770613 3.417709 1.089427 7.117831 3.889042 2.160120 3.411756 5.782628 8.166790 6.551749 9.428711 2.753848 4.316553 0.000000 3.969123 3.197967 1.023814 4.248574 2.079903 2.711193 2.654561 3.349909 2.942175 3.532831 5.545431 3.877330 4.336708 4.483890 2.114293 5.916391 2.586572 7.213367 3.714062 3.000122 3.967038 0.000000 3.182129 2.133768 3.130783 1.028855 2.608750 4.645577 3.490253 2.087127 4.824526 5.916483 2.130731 6.187210 7.068032 7.185808 2.953676 2.679695 4.399065 3.929981 3.776218 4.138124 6.161271 4.124186 0.000000 3.655023 4.353000 5.374655 2.108743 4.522699 6.567663 5.190775 3.272514 7.029090 7.643515 1.115397 8.414538 8.932385 9.274983 5.273950 2.172583 6.680880 2.774305 4.967200 6.463812 7.604504 6.354480 2.566359 0.000000 2.389367 4.282186 4.905516 2.138411 4.084735 6.353076 4.896463 2.573106 7.069260 7.245780 1.121155 8.458459 8.605077 9.143959 4.958580 2.161194 6.294931 2.880777 4.712023 6.695460 7.022969 5.810060 3.027012 1.792686 0.000000 7.598501 6.332876 4.967333 7.106242 5.245660 3.411862 4.654276 6.704301 2.156893 3.888662 8.581925 1.089073 3.408526 2.159236 5.628600 9.171447 5.837191 10.463038 5.374968 2.486862 4.978078 4.506962 6.618985 8.936509 9.122197 0.000000 7.231028 8.074938 5.898115 7.959936 5.676468 3.412072 4.638185 6.961623 3.888544 2.156473 9.326258 3.408680 1.089371 2.160080 7.192141 10.273352 7.600318 11.579498 4.906414 4.977255 2.485553 5.196227 8.036554 9.790846 9.363205 4.308055 0.000000 8.323487 8.011998 6.128242 8.451677 6.243429 3.890145 5.360839 7.719034 3.409656 3.409477 9.925209 2.159951 2.160040 1.088367 7.132613 10.690768 7.304918 12.017421 5.894519 4.309823 4.309514 5.413264 8.218766 10.340204 10.229802 2.487516 2.487461 0.000000 3.837132 2.438873 4.265354 2.574074 4.261236 6.661690 5.479066 3.318777 6.886352 7.828791 2.208606 8.198891 9.000155 9.166156 3.484126 1.096391 4.503938 2.125861 5.834216 6.215206 7.951274 5.241488 2.500450 3.013091 2.895076 8.591909 9.915786 10.181415 0.000000 5.829078 2.558279 3.378354 5.216725 4.643668 6.060792 5.745506 5.095143 5.723862 7.112889 5.989701 6.525188 7.763978 7.504049 2.143088 5.424356 1.104270 6.398341 6.710137 5.138658 7.613897 3.662497 4.680758 6.839535 6.568183 6.617229 8.673695 8.256472 4.350788 0.000000 5.902059 3.134228 2.777073 5.485192 4.159860 4.872222 4.952249 5.107759 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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0.83273 0.71732 0.96924 1.13496 0.98110 0.15751 0.41360 0.14620 1.17436 0.81399 0.76006 0.33142 0.94620 0.81208 0.82082 -0.00838 -0.13409 0.20099 1.17434 0.81392 0.75650 0.39320 0.91368 0.79628 0.90762 -0.12378 0.17055 -0.14900 1.17429 0.81399 0.74479 0.54381 0.90427 0.93168 0.80913 0.02671 0.22636 0.24823 1.17445 0.81392 0.78878 0.25356 0.88272 0.77372 0.86456 0.12052 0.16754 0.05096 1.17437 0.81400 0.75310 0.53304 0.93299 0.78499 0.90791 0.13189 0.22282 0.14873 1.17437 0.81401 0.75286 0.54402 0.91520 0.79118 0.91917 0.04402 0.23282 0.21317 1.17429 0.81426 0.73274 0.66357 0.76982 0.91045 0.96766 0.04903 0.13023 0.22013 1.17439 0.81411 0.75578 0.50858 0.91701 0.78339 0.92063 -0.02058 0.23268 0.14296 1.17439 0.81412 0.75646 0.51008 0.92833 0.77971 0.91201 0.08030 0.20055 0.06575 1.17439 0.81414 0.75561 0.52321 0.93753 0.78430 0.89878 0.13784 0.21391 0.00331 1.17452 0.81414 0.79722 0.21575 0.81857 0.91732 0.76396 0.08778 0.05131 0.12482 1.17447 0.81415 0.76669 0.42954 0.93763 0.90261 0.74995 -0.01042 0.07665 0.21311 1.17414 0.81430 0.72506 0.71675 0.94423 0.87439 0.94069 0.24145 0.14977 0.22787 1.17438 0.81429 0.75173 0.57202 0.94294 0.92677 0.77569 0.11388 0.24165 0.27622 0.51028 0.22714 0.51853 0.22274 0.51785 0.22742 0.49097 0.18393 0.48433 0.18287 0.50853 0.26198 0.49762 0.23899 0.51904 0.24774 0.51877 0.24738 0.51899 0.24529 0.51088 0.21658 0.50348 0.23408 0.50697 0.24918 0.50567 0.24314 0.51938 0.26019 0.52066 0.26276 -3.5050 2.3296 1.9461 4.6367 -98.4431 -96.9770 -111.3067 -4.3618 4.2171 0.1767 3.7992 5.2653 -9.0645 -4.3618 4.2171 0.1767 -42.7804 30.5051 -0.7866 17.1273 -6.5628 -7.6207 -36.6214 7.2602 -6.0248 -16.5689 -5887.6945 -1089.8087 -630.1609 -39.6329 -6.0091 77.9937 -148.7528 -34.2229 -170.8367 -1278.9699 -1195.0424 -297.9044 1.4471 -3.4433 36.4680 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 0 228.16199999999986 AuxInfo=1/0/N:18,17,16,14,12,13,9,10,11,7,15,6,5,8,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s5s6;s1s4s5;s6;s6;s4;s9;s10;s12s13;s2s3;s11;s15;s16;s7;s9;s10;s3;s4;s11;s11;s12;s13;s14;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.614776 0.000000 3.732981 2.357223 0.000000 2.328807 2.695221 3.042956 0.000000 2.420408 3.102369 1.438906 2.492418 0.000000 4.203863 5.176377 3.006921 5.043330 2.575460 0.000000 2.753022 4.381369 2.420968 3.690652 1.375930 1.472517 0.000000 1.277933 3.344546 2.635637 1.371909 1.530463 3.894800 2.460377 0.000000 5.270071 5.028001 3.067786 5.605562 3.210290 1.429330 2.564358 4.690095 0.000000 4.880884 6.547915 4.307115 6.150343 3.761526 1.427501 2.485721 4.882611 2.446146 0.000000 2.836353 3.851365 4.506467 1.474875 3.871488 6.356709 4.932481 2.479852 7.021519 7.355610 0.000000 6.593052 6.273632 4.355178 7.010391 4.598673 2.470406 3.845131 6.079906 1.411433 2.818952 8.429627 0.000000 6.286140 7.543121 5.297713 7.450921 4.997393 2.471797 3.793899 6.228224 2.825887 1.409010 8.707848 2.443608 0.000000 7.032861 7.431099 5.322541 7.829137 5.343405 2.861365 4.332300 6.742573 2.453150 2.448367 9.189777 1.414446 1.415410 0.000000 4.612877 1.274336 1.388471 3.188591 2.598398 4.285707 3.735068 3.364850 4.046017 5.631291 4.551692 5.228197 6.528193 6.362787 0.000000 3.945963 4.295158 5.150450 2.478639 4.800942 7.329144 5.956873 3.550447 7.958418 8.307301 1.516619 9.340261 9.635439 10.104458 5.000983 0.000000 6.025291 2.433777 2.456020 4.653334 3.874195 4.969571 4.797748 4.812308 4.403153 6.231506 5.960476 5.281801 6.874550 6.466654 1.524018 6.199917 0.000000 5.232757 4.936391 6.212632 3.593445 6.002018 8.564445 7.211512 4.800092 9.093997 9.600670 2.542941 10.475039 10.913832 11.315813 5.826116 1.356054 6.908590 0.000000 2.248808 5.120908 3.369814 3.854626 2.072388 2.201627 1.097354 2.500286 3.478395 2.703056 4.854721 4.643056 4.096942 4.898955 4.640109 5.959934 5.805847 7.251265 0.000000 5.262178 4.197987 2.602395 5.162998 3.017843 2.191504 2.815602 4.471903 1.095505 3.443346 6.604575 2.167734 3.919196 3.437584 3.291620 7.531956 3.651337 8.571370 3.823453 0.000000 4.524752 6.968902 4.766188 6.142664 3.966486 2.179369 2.669083 4.799614 3.439249 1.096398 7.198281 3.915295 2.174431 3.441066 6.143957 8.139961 6.887848 9.470319 2.458601 4.350917 0.000000 4.378395 3.216700 1.026468 4.009427 2.057073 2.618759 2.528459 3.437593 2.515305 3.815097 5.456767 3.641467 4.630555 4.563842 2.036787 6.036683 2.492079 7.122719 3.568494 2.257146 4.404093 0.000000 3.246439 1.697453 2.700967 1.042539 2.641873 5.157459 3.972866 2.087393 5.456426 6.401403 2.185698 6.834321 7.607267 7.800263 2.424428 2.878082 3.851883 3.754138 4.384396 4.844351 6.562205 3.712869 0.000000 3.556579 4.043135 5.070345 2.122402 4.476822 6.914376 5.521039 3.181501 7.469010 7.980771 1.107264 8.877847 9.311415 9.717491 4.950559 2.161244 6.363764 2.663051 5.455166 6.948676 7.879990 6.072138 2.538748 0.000000 2.314612 4.723633 4.941198 2.079482 4.026442 6.313328 4.843441 2.500319 7.168460 7.144428 1.106379 8.559451 8.538087 9.174263 5.256898 2.170029 6.702167 3.240764 4.523695 6.899845 6.833423 5.817873 3.026472 1.790986 0.000000 7.440061 6.504721 4.845210 7.604358 5.306806 3.458775 4.732807 6.807415 2.172759 3.914477 9.050491 1.095865 3.437831 2.178949 5.476293 9.933101 5.297822 10.994965 5.598046 2.487008 5.010704 4.139545 7.295781 9.428795 9.281479 0.000000 6.950506 8.570001 6.292411 8.313458 5.910549 3.459723 4.657695 7.039731 3.921363 2.172255 9.505256 3.438280 1.095505 2.180703 7.556179 10.418023 7.899006 11.725139 4.780769 5.014375 2.499847 5.622468 8.545808 10.144699 9.244882 4.345950 0.000000 8.121977 8.392155 6.327731 8.908079 6.424522 3.956774 5.427562 7.835292 3.445590 3.441731 10.278355 2.182347 2.183477 1.095410 7.299056 11.178069 7.258884 12.381935 5.972378 4.339753 4.346661 5.522934 8.847706 10.798628 10.269558 2.513296 2.516227 0.000000 3.921572 4.542905 5.021793 2.787311 4.722069 7.145350 5.824604 3.585710 7.842646 8.025843 2.222247 9.181092 9.333196 9.857708 5.004564 1.099847 6.094994 2.132604 5.836049 7.519611 7.812985 5.788887 3.230796 3.119718 2.602879 9.819298 10.064931 10.915782 0.000000 6.743653 2.662061 3.253343 5.214909 4.598495 5.622287 5.506507 5.496952 4.865913 6.934982 6.468882 5.653760 7.503731 6.947501 2.147778 6.753446 1.102201 7.322851 6.522276 3.961903 7.662519 3.364379 4.302486 6.703857 7.287081 5.485070 8.560622 7.678803 6.791195 0.000000 6.292159 3.354669 2.580545 5.283381 3.991755 4.502947 4.638299 5.173471 3.806400 5.649454 6.667789 4.487436 6.122574 5.621615 2.214854 6.974904 1.103698 7.795180 5.701337 3.212326 6.392173 2.163665 4.611715 7.148879 7.292829 4.471708 7.123227 6.344919 6.769631 1.798277 0.000000 6.401940 2.818705 3.102324 4.892994 4.468642 5.760476 5.486043 5.205229 5.330728 6.950157 6.061835 6.191212 7.622917 7.289890 2.155494 6.026179 1.104710 6.639541 6.432606 4.672003 7.521118 3.159300 4.100991 6.534924 6.851839 6.239642 8.600066 8.068422 5.816842 1.776036 1.792380 0.000000 6.081450 5.616100 6.884905 4.491317 6.789134 9.330063 8.012503 5.654236 9.850137 10.337867 3.542197 11.204741 11.630905 12.032063 6.441973 2.145036 7.369499 1.095528 8.080207 9.340665 10.196775 7.732512 4.593811 3.756263 4.164416 11.713331 12.424573 13.083921 2.485006 7.806189 8.257198 6.945918 0.000000 5.633714 5.117046 6.632844 3.917772 6.396500 8.958291 7.600780 5.187634 9.420956 10.053116 2.805264 10.813597 11.365497 11.716868 6.159350 2.144316 7.280886 1.097554 7.634221 8.822749 9.960560 7.600406 3.996403 2.463993 3.538321 11.286439 12.209913 12.784597 3.117818 7.556035 8.222533 7.106607 1.867880 0.000000 0.8033695 0.1965032 0.1628711 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= 205 205 205 205 205 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 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= 9870 NPrTT= 50512 LenC2= 8589 LenP2D= 27570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.06D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -801.570381326581 -801.482295063310 0.088086263271 -801.812854977826 -0.330559914515 -801.871856484750 -0.059001506924 -801.957986835384 -0.086130350634 -801.964265981283 -0.006279145899 -801.966148548218 -0.001882566936 -801.966290648886 -0.000142100667 -801.966332341028 -0.000041692142 -801.966334701817 -0.000002360789 -801.966350250309 -0.000015548492 -801.966350454597 -0.000000204288 -801.966350497936 -0.000000043340 -801.966350647616 -0.000000149680 -801.966350656017 -0.000000008401 -801.966350656712 -0.000000000694 -801.966350656787 -0.000000000075 -801.966350656810 -0.000000000023 -801.966350657 18 7.988464102847e+02 -4.344445905284e+03 1.506198133573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37897606e+00 9.16537985e-01 7.65652789e-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 8 8 7 7 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 0.016889398 -0.007621625 -0.070364809 0.053727637 -0.022291416 0.033437605 -0.002933266 -0.000812575 -0.001591972 0.009311938 -0.001767863 -0.008128997 0.019574422 0.011018094 0.008447412 0.008241396 -0.000256393 -0.003513731 -0.010505300 -0.014665861 -0.002566059 -0.011930853 -0.000892666 0.070751434 0.002616776 0.003574586 0.005870961 -0.001605600 -0.003994627 -0.005048731 -0.009252985 -0.016927551 -0.003484851 -0.002287941 0.004570095 0.010051872 -0.008256880 -0.001678926 -0.007900283 -0.010520298 0.002861034 0.001791809 -0.055066589 0.014478416 -0.032751654 -0.017955781 0.005200947 0.001009101 0.004424873 0.019256401 0.003426074 0.023145119 0.003961297 0.003634213 0.005319575 0.001629964 -0.003055887 0.003631268 -0.000028945 0.002807628 0.001756593 -0.001576520 -0.003611379 0.000342332 0.003700393 0.002587066 -0.003287159 -0.000918688 -0.005999042 0.001528462 0.004054941 -0.002962783 -0.007039495 0.002982141 0.008788433 -0.001284382 0.001634577 0.004251498 -0.003242751 -0.000418354 -0.003007204 -0.004750966 0.001246495 0.001025355 0.001553903 0.001788298 0.000177483 -0.000291311 -0.003457235 -0.000401080 -0.005452770 -0.001518082 0.000748607 -0.001700308 -0.000570401 -0.004076858 0.003752597 0.010945663 0.002845974 0.001548345 -0.013505616 -0.003187205 0.070751434 0.015141124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.996846016039 -801.996864262842 -0.000018246803 -801.996864176335 0.000000086507 -801.996864318944 -0.000000142609 -801.996864336820 -0.000000017876 -801.996864338415 -0.000000001595 -801.996864339384 -0.000000000969 -801.996864339371 0.000000000013 -801.996864339355 0.000000000015 -801.996864339 9 7.980116648583e+02 -4.295339789812e+03 1.481950613317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.759307 -18.721790 -14.062431 -14.007989 -10.029906 -9.998384 -9.967306 -9.937137 -9.924921 -9.924308 -9.923703 -9.922644 -9.921870 -9.921309 -9.920688 -9.917666 -9.903748 -9.891307 -0.972678 -0.935488 -0.879253 -0.829661 -0.794661 -0.739844 -0.707648 -0.697781 -0.690927 -0.671312 -0.627277 -0.590077 -0.570402 -0.557498 -0.538901 -0.515209 -0.502849 -0.491951 -0.472210 -0.452690 -0.435363 -0.429356 -0.421673 -0.412819 -0.394600 -0.392510 -0.389807 -0.388830 -0.381222 -0.370093 -0.368591 -0.361402 -0.342262 -0.337603 -0.335481 -0.324574 -0.317840 -0.314224 -0.307706 -0.287799 -0.259234 -0.243484 -0.236604 -0.227300 -0.207993 -0.204294 -0.194051 -0.094647 -0.056171 -0.044504 -0.028721 -0.019565 0.030956 0.051052 0.077723 0.089960 0.090324 0.106321 0.112968 0.118085 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1.405793 1.455674 1.482086 1.655365 1.712531 22.277856 22.382226 22.398578 22.450988 22.523066 22.535382 22.584112 22.589927 22.600131 22.637344 22.662793 22.687983 22.739313 22.761716 31.461752 31.526001 41.526400 41.568571 29.117222 29.117907 22.045040 22.044452 15.959069 15.957297 15.956411 15.955127 15.957877 15.954745 15.955776 15.956079 15.955753 15.955098 15.954777 15.952948 15.957202 15.957071 2.444811 2.433224 2.121430 2.103646 1.504665 1.643842 1.559441 1.586868 1.606184 1.609275 1.587205 1.623649 1.543512 1.557953 1.493550 1.566132 1.359116 1.278814 1.277845 1.497520 1.359459 1.282776 1.200488 1.331419 1.192863 1.310595 1.306370 1.261868 1.312254 1.721716 1.597956 1.308390 1.250324 1.579836 1.538791 1.612677 1.482463 1.392707 1.232135 1.620005 1.417295 1.172412 1.815527 1.766501 1.892174 1.790280 2.148018 1.575301 1.401328 2.010158 1.576388 1.539731 1.716771 1.600767 1.303091 1.358269 1.609125 1.459563 1.256498 1.228242 1.183573 1.198696 1.207776 1.191356 1.327939 1.398088 1.450389 1.452535 1.349110 1.419656 1.494396 1.378363 1.682679 1.661901 1.375577 1.110886 1.270759 1.513315 1.213607 1.270711 1.421855 1.283886 1.360363 1.307271 1.654627 1.364692 1.579156 1.458260 1.373006 1.475281 1.377968 1.518997 1.383911 1.555025 1.660571 1.543616 1.605340 1.814397 1.558669 1.995842 2.484396 1.750853 1.873541 1.783050 1.822154 1.891057 1.772169 2.191187 2.086685 2.314700 2.032393 1.827310 2.156240 2.265090 1.749109 2.391981 2.597257 2.308448 2.055814 2.372110 2.063280 2.979621 1.889768 2.646572 2.538774 2.207130 2.155214 2.409901 2.287581 2.368601 2.373547 2.286530 2.426401 2.419655 2.712992 2.478601 2.544408 2.390958 2.634913 2.686459 2.842734 2.649218 2.753385 2.966596 2.737600 2.903583 2.875378 2.959062 2.937059 2.846259 2.804616 2.899763 2.975120 2.858844 2.889958 2.709883 2.710892 2.867352 2.774063 2.693243 2.696229 2.706650 2.723916 2.637112 2.540984 2.729434 2.771273 2.879026 2.750694 3.134719 2.832541 3.609760 3.617226 2.956204 5.113108 5.096940 57.411418 57.405614 57.397530 57.408897 57.406799 57.405751 57.395179 57.386901 57.396405 57.393037 57.396310 57.393573 57.397648 57.378801 80.073181 80.073839 105.846593 105.845022 7.980116648583D+02 PT7151.800S 2018-04-21T11:12:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N 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 -0.213268 -0.249017 -0.458116 -0.342982 0.282546 0.346687 -0.423268 0.109264 -0.403840 -0.400826 -0.432186 -0.228931 -0.221694 -0.243020 0.234608 -0.054379 -0.808649 -0.589575 0.262582 0.258736 0.254736 0.325105 0.332795 0.229489 0.263392 0.233218 0.233850 0.235717 0.272544 0.262444 0.243848 0.251191 0.220423 0.216576 0.00000 -9.99838 -9.96731 -9.93714 -9.92492 -9.92431 -9.92370 -9.92264 -9.92187 -9.92131 -9.92069 -9.91767 -9.90375 -9.89131 -0.97268 -0.93549 -0.87925 -0.82966 -0.79466 -0.73984 -0.70765 -0.69778 -0.69093 -0.67131 -0.62728 -0.59008 -0.57040 -0.55750 -0.53890 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75931 -18.72179 -14.06243 -14.00799 -10.02991 -9.99838 -9.96731 -9.93714 -9.92492 -9.92431 -9.92370 -9.92264 -9.92187 -9.92131 -9.92069 -9.91767 -9.90375 -9.89131 -0.97268 -0.93549 -0.87925 -0.82966 -0.79466 -0.73984 -0.70765 -0.69778 -0.69093 -0.67131 -0.62728 -0.59008 -0.57040 -0.55750 -0.53890 -0.51521 -0.50285 -0.49195 -0.47221 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-0.000001232 -0.000002392 0.000004068 -0.000000429 -0.000000202 0.000008569 0.000000949 228.16199999999986 AuxInfo=1/0/N:18,17,16,14,12,13,9,10,11,7,15,6,5,8,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s5s6;s1s4s5;s6;s6;s4;s9;s10;s12s13;s2s3;s11;s15;s16;s7;s9;s10;s3;s4;s11;s11;s12;s13;s14;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000297773 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:18,17,16,14,12,13,9,10,11,7,15,6,5,8,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s5s6;s1s4s5;s6;s6;s4;s9;s10;s12s13;s2s3;s11;s15;s16;s7;s9;s10;s3;s4;s11;s11;s12;s13;s14;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26488.inp" -scrdir="/scratch/" chk=000297773-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000094 0.000037 0.124642 0.029677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.985513e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1213.3806803523 212 496 212 65 65 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 0 228.16199999999986 AuxInfo=1/0/N:18,17,16,14,12,13,9,10,11,7,15,6,5,8,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s5s6;s1s4s5;s6;s6;s4;s9;s10;s12s13;s2s3;s11;s15;s16;s7;s9;s10;s3;s4;s11;s11;s12;s13;s14;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.614775 0.000000 3.732981 2.357223 0.000000 2.328807 2.695221 3.042956 0.000000 2.420407 3.102369 1.438907 2.492418 0.000000 4.203862 5.176377 3.006921 5.043330 2.575459 0.000000 2.753022 4.381369 2.420969 3.690653 1.375930 1.472516 0.000000 1.277932 3.344546 2.635638 1.371909 1.530463 3.894800 2.460377 0.000000 5.270071 5.028002 3.067786 5.605562 3.210291 1.429330 2.564357 4.690095 0.000000 4.880884 6.547914 4.307114 6.150342 3.761526 1.427501 2.485721 4.882611 2.446145 0.000000 2.836353 3.851365 4.506467 1.474875 3.871489 6.356710 4.932482 2.479853 7.021520 7.355611 0.000000 6.593052 6.273632 4.355177 7.010391 4.598673 2.470406 3.845130 6.079906 1.411433 2.818951 8.429628 0.000000 6.286140 7.543121 5.297714 7.450921 4.997393 2.471798 3.793899 6.228224 2.825886 1.409011 8.707849 2.443608 0.000000 7.032861 7.431099 5.322540 7.829137 5.343404 2.861365 4.332299 6.742573 2.453149 2.448367 9.189777 1.414445 1.415410 0.000000 4.612876 1.274336 1.388471 3.188590 2.598398 4.285707 3.735068 3.364849 4.046017 5.631290 4.551692 5.228198 6.528194 6.362787 0.000000 3.945963 4.295157 5.150450 2.478639 4.800941 7.329144 5.956873 3.550446 7.958418 8.307301 1.516619 9.340261 9.635439 10.104457 5.000983 0.000000 6.025291 2.433777 2.456020 4.653335 3.874196 4.969571 4.797748 4.812308 4.403154 6.231506 5.960476 5.281802 6.874551 6.466653 1.524018 6.199918 0.000000 5.232756 4.936390 6.212632 3.593444 6.002018 8.564444 7.211512 4.800091 9.093997 9.600669 2.542941 10.475039 10.913832 11.315813 5.826116 1.356054 6.908590 0.000000 2.248808 5.120908 3.369814 3.854626 2.072388 2.201627 1.097354 2.500286 3.478395 2.703056 4.854721 4.643056 4.096943 4.898955 4.640108 5.959934 5.805847 7.251264 0.000000 5.262178 4.197987 2.602395 5.162998 3.017843 2.191504 2.815602 4.471903 1.095506 3.443346 6.604575 2.167734 3.919196 3.437584 3.291620 7.531956 3.651337 8.571370 3.823453 0.000000 4.524752 6.968902 4.766188 6.142664 3.966486 2.179369 2.669083 4.799614 3.439248 1.096398 7.198281 3.915295 2.174431 3.441065 6.143956 8.139961 6.887848 9.470319 2.458601 4.350917 0.000000 4.378395 3.216700 1.026467 4.009427 2.057073 2.618758 2.528459 3.437593 2.515305 3.815097 5.456768 3.641467 4.630556 4.563842 2.036787 6.036682 2.492080 7.122718 3.568494 2.257146 4.404092 0.000000 3.246439 1.697453 2.700967 1.042539 2.641873 5.157459 3.972866 2.087394 5.456427 6.401404 2.185699 6.834322 7.607268 7.800263 2.424427 2.878082 3.851884 3.754138 4.384397 4.844351 6.562205 3.712869 0.000000 3.556579 4.043135 5.070346 2.122402 4.476823 6.914376 5.521040 3.181501 7.469010 7.980771 1.107264 8.877847 9.311416 9.717492 4.950559 2.161244 6.363765 2.663050 5.455167 6.948677 7.879990 6.072138 2.538748 0.000000 2.314612 4.723633 4.941198 2.079482 4.026442 6.313328 4.843441 2.500319 7.168460 7.144428 1.106379 8.559451 8.538087 9.174262 5.256898 2.170029 6.702167 3.240763 4.523695 6.899845 6.833423 5.817872 3.026472 1.790987 0.000000 7.440060 6.504720 4.845209 7.604358 5.306806 3.458775 4.732807 6.807415 2.172758 3.914477 9.050491 1.095865 3.437831 2.178949 5.476293 9.933100 5.297821 10.994965 5.598046 2.487007 5.010704 4.139545 7.295782 9.428795 9.281479 0.000000 6.950506 8.570001 6.292410 8.313458 5.910549 3.459723 4.657694 7.039730 3.921362 2.172255 9.505256 3.438279 1.095505 2.180702 7.556179 10.418022 7.899005 11.725138 4.780769 5.014374 2.499846 5.622467 8.545808 10.144699 9.244882 4.345950 0.000000 8.121977 8.392155 6.327730 8.908079 6.424522 3.956775 5.427562 7.835292 3.445589 3.441731 10.278355 2.182347 2.183477 1.095411 7.299057 11.178069 7.258884 12.381935 5.972378 4.339753 4.346661 5.522934 8.847706 10.798629 10.269558 2.513297 2.516227 0.000000 3.921572 4.542906 5.021794 2.787312 4.722070 7.145350 5.824605 3.585710 7.842647 8.025843 2.222248 9.181092 9.333197 9.857708 5.004565 1.099847 6.094995 2.132604 5.836049 7.519611 7.812985 5.788887 3.230797 3.119719 2.602879 9.819298 10.064931 10.915783 0.000000 6.743653 2.662061 3.253342 5.214909 4.598495 5.622287 5.506507 5.496951 4.865913 6.934982 6.468882 5.653761 7.503732 6.947501 2.147778 6.753446 1.102201 7.322850 6.522276 3.961903 7.662519 3.364379 4.302485 6.703858 7.287080 5.485070 8.560622 7.678803 6.791195 0.000000 6.292158 3.354669 2.580544 5.283381 3.991755 4.502947 4.638299 5.173471 3.806400 5.649454 6.667789 4.487436 6.122575 5.621615 2.214854 6.974904 1.103698 7.795180 5.701337 3.212326 6.392173 2.163665 4.611715 7.148879 7.292829 4.471708 7.123226 6.344919 6.769631 1.798277 0.000000 6.401939 2.818704 3.102324 4.892994 4.468641 5.760475 5.486042 5.205229 5.330728 6.950156 6.061836 6.191212 7.622917 7.289889 2.155494 6.026178 1.104710 6.639541 6.432606 4.672003 7.521117 3.159300 4.100991 6.534924 6.851838 6.239641 8.600065 8.068421 5.816842 1.776036 1.792379 0.000000 6.081450 5.616099 6.884905 4.491317 6.789134 9.330063 8.012503 5.654236 9.850137 10.337866 3.542196 11.204741 11.630905 12.032063 6.441973 2.145036 7.369499 1.095528 8.080206 9.340665 10.196775 7.732511 4.593810 3.756263 4.164416 11.713330 12.424572 13.083920 2.485005 7.806188 8.257198 6.945917 0.000000 5.633714 5.117045 6.632844 3.917772 6.396500 8.958291 7.600780 5.187633 9.420956 10.053116 2.805264 10.813597 11.365497 11.716867 6.159350 2.144316 7.280886 1.097555 7.634221 8.822749 9.960559 7.600405 3.996402 2.463993 3.538321 11.286439 12.209913 12.784597 3.117818 7.556035 8.222532 7.106607 1.867880 0.000000 C14H16N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:18,17,16,14,12,13,9,10,11,7,15,6,5,8,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s5s6;s1s4s5;s6;s6;s4;s9;s10;s12s13;s2s3;s11;s15;s16;s7;s9;s10;s3;s4;s11;s11;s12;s13;s14;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8033696 0.1965032 0.1628711 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= 9870 NPrTT= 50512 LenC2= 8589 LenP2D= 27570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.06D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -801.608078666452 -801.364282327082 0.243796339370 -801.847622096572 -0.483339769490 -801.904344618655 -0.056722522083 -801.978634553647 -0.074289934992 -801.993877737416 -0.015243183768 -801.996394512781 -0.002516775366 -801.996649033651 -0.000254520870 -801.996739359132 -0.000090325481 -801.996743300030 -0.000003940897 -801.996869972599 -0.000126672569 -801.996869880529 0.000000092069 -801.996870233819 -0.000000353290 -801.996870292124 -0.000000058305 -801.996870320323 -0.000000028199 -801.996870322340 -0.000000002016 -801.996870322499 -0.000000000160 -801.996870322496 0.000000000004 -801.996870322515 -0.000000000019 -801.996870323 19 7.980116133518e+02 -4.295339686651e+03 1.481950522625e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736133. 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= 22578 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= 9.56D-15 1.00D-09 XBig12= 8.26D+02 1.56D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 1.90D+02 2.54D+00. 102 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 6.89D-01 8.17D-02. 102 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 3.30D-04 1.32D-03. 73 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 3.90D-08 2.49D-05. 7 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 4.94D-12 3.22D-07. 2 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 1.30D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 490 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.662 -24.848 173.128 12.124 -9.480 97.231 556.014 -84.078 353.092 43.993 -41.499 163.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2191.800S 2018-04-21T11:21:27.000+02:00 -18.75932 -18.72180 -14.06244 -14.00798 -10.02991 -9.99839 -9.96732 -9.93713 -9.92492 -9.92431 -9.92370 -9.92264 -9.92187 -9.92131 -9.92068 -9.91768 -9.90374 -9.89130 -0.97268 -0.93549 -0.87926 -0.82966 -0.79466 -0.73985 -0.70765 -0.69778 -0.69092 -0.67131 -0.62728 -0.59008 -0.57040 -0.55750 -0.53890 -0.51521 -0.50285 -0.49195 -0.47221 -0.45269 -0.43536 -0.42936 -0.42167 -0.41282 -0.39460 -0.39251 -0.38981 -0.38883 -0.38122 -0.37009 -0.36859 -0.36140 -0.34226 -0.33760 -0.33548 -0.32458 -0.31784 -0.31422 -0.30771 -0.28781 -0.25924 -0.24348 -0.23661 -0.22730 -0.20800 -0.20429 -0.19406 -0.09465 -0.05616 -0.04451 -0.02872 -0.01957 0.03095 0.05105 0.07772 0.08996 0.09032 0.10632 0.11298 0.11808 0.12181 0.12483 0.12688 0.13069 0.13295 0.14021 0.14338 0.15747 0.16404 0.16720 0.17337 0.17583 0.18326 0.19522 0.20266 0.21184 0.21956 0.22417 0.22475 0.23593 0.24108 0.25157 0.25778 0.25847 0.26418 0.27074 0.28157 0.29137 0.29593 0.30130 0.31398 0.32071 0.32671 0.33160 0.33759 0.33847 0.35380 0.35643 0.36084 0.36298 0.36596 0.37018 0.37434 0.38627 0.38861 0.39710 0.40206 0.40584 0.41601 0.42386 0.43818 0.44729 0.44958 0.46134 0.47235 0.47454 0.48859 0.49449 0.50567 0.52919 0.53220 0.55212 0.56580 0.57727 0.58952 0.59519 0.60334 0.61446 0.62157 0.63157 0.65281 0.66987 0.70960 0.72266 0.72838 0.74322 0.77532 0.77711 0.81255 0.82740 0.84242 0.84855 0.87447 0.89719 0.90484 0.91103 0.93728 0.94612 0.96179 0.96910 0.98929 1.01695 1.01862 1.02758 1.04273 1.05603 1.07149 1.07489 1.10247 1.10797 1.13013 1.15651 1.17379 1.17768 1.19872 1.23713 1.24462 1.25531 1.31750 1.33859 1.38060 1.40574 1.45565 1.48207 1.65538 1.71255 22.27786 22.38222 22.39858 22.45098 22.52307 22.53538 22.58411 22.58992 22.60014 22.63735 22.66279 22.68798 22.73931 22.76172 31.46175 31.52601 41.52639 41.56856 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N 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 -0.297206 -0.291213 -0.441505 -0.388035 0.199712 0.383062 -0.365675 0.186164 -0.405307 -0.383933 -0.433987 -0.230486 -0.229923 -0.238689 0.239863 -0.024714 -0.775083 -0.573621 0.281224 0.264929 0.246063 0.329195 0.365395 0.220283 0.256708 0.230737 0.232951 0.234729 0.231794 0.262777 0.221554 0.261787 0.215281 0.215167 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 O O N N C C C C C C C C C C C C C C -0.297206 -0.291213 -0.112311 -0.022639 0.199712 0.383062 -0.084450 0.186164 -0.140378 -0.137870 0.043004 0.000251 0.003028 -0.003959 0.239863 0.207080 -0.028966 -0.143173 0.00000 1.49335594e+00 1.40137508e+00 6.35659257e-01 3.12661835e+02 -2.48480898e+01 1.73128229e+02 1.21236144e+01 -9.48040759e+00 9.72308475e+01 -10.4722 -6.0115 -0.0010 -0.0007 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