Gaussian 09 GINC-KIMIK2031 CBGUSER 000269187 EM64L-G09RevD.01 28-Feb-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 256.1720999999999 0 1 AuxInfo=1/0/N:20,18,16,17,14,15,11,13,6,9,19,8,7,12,10,4,5,3,1,2/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s5s9;s7;s4s10;s11s12;s8;s8;s14;s15;s16s17;s3s4;s19;s6;s6;s9;s11;s13;s14;s15;s4;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7623.inp" -scrdir="/scratch/" chk=000269187.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 000269187 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 5 5 19 12 19 28 10 7 8 21 22 9 11 14 15 10 23 12 13 24 13 25 16 26 17 27 18 29 18 30 31 20 32 33 34 1.2191 1.2343 1.2108 1.409 1.4288 1.0477 1.4582 1.5036 1.5075 1.1128 1.1129 1.3825 1.4192 1.4038 1.402 1.4207 1.0977 1.4214 1.379 1.0944 1.4218 1.1004 1.3965 1.0886 1.3984 1.0878 1.3993 1.0891 1.3977 1.089 1.088 1.4985 1.1004 1.104 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 19 1 1 2 7 7 7 8 8 21 6 6 9 6 6 14 7 7 10 5 5 9 7 7 13 4 4 10 11 11 12 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 19 32 32 33 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 28 28 2 10 10 8 21 22 21 22 22 9 11 11 14 15 15 10 23 23 9 12 12 13 24 24 10 13 13 12 25 25 16 26 26 17 27 27 18 29 29 18 30 30 17 31 31 4 20 20 32 33 34 33 34 34 126.7344 115.9748 117.2908 122.7394 118.6379 118.6227 112.0018 109.027 111.0634 110.9621 109.0231 104.5158 121.2597 119.8612 118.8776 119.9268 120.3485 119.7235 121.1532 120.8823 117.9644 116.1343 124.0025 119.8632 120.973 119.0138 120.012 120.6402 121.3422 118.0176 121.1136 119.7048 119.1814 120.0272 119.9168 120.0554 119.979 120.3309 119.6898 120.2154 119.8551 119.9295 120.2536 119.7773 119.969 119.8011 120.0637 120.1351 122.4542 124.6425 112.9033 112.6969 110.0221 112.6771 106.8447 107.4209 106.8409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 19 19 28 28 12 12 28 28 1 1 2 2 8 8 21 21 22 22 7 7 21 21 22 22 6 6 11 11 6 6 9 9 6 6 15 15 6 6 14 14 7 7 23 23 5 5 9 9 7 7 24 24 4 4 10 10 8 8 26 26 8 8 27 27 14 14 29 29 15 15 30 30 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 12 12 12 12 19 19 19 19 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 10 13 10 13 3 20 3 20 9 12 9 12 9 11 9 11 9 11 14 15 14 15 14 15 10 23 10 23 13 24 13 24 16 26 16 26 17 27 17 27 5 12 5 12 4 13 4 13 12 25 12 25 11 25 11 25 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 32 33 34 32 33 34 -179.3972 0.6498 0.5104 -179.4425 0.191 -179.8519 -179.7156 0.2415 -0.0643 -179.9884 179.9309 0.0068 -123.9399 56.5133 112.8649 -66.6819 -1.7761 178.6771 65.0806 -115.3291 -172.8233 6.767 -58.2408 121.3495 -179.0966 0.8629 0.4546 -179.5859 179.1145 -1.2794 -0.4432 179.163 179.5247 -0.7499 -0.0682 179.6573 -179.4552 0.3711 0.1359 179.9622 179.9147 -0.1578 -0.046 179.8815 -0.1911 179.7634 179.8874 -0.158 0.1294 179.9864 -179.4729 0.3841 -179.8753 0.267 0.1705 -179.6872 -0.0291 179.9641 -179.7541 0.239 -0.107 179.8993 -179.9344 0.072 0.0586 -179.9503 -179.9346 0.0565 0.0096 -179.9815 -179.9968 0.0121 119.1158 -0.0094 -119.1169 -60.8402 -179.9654 60.9271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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= 11026 NPrTT= 57078 LenC2= 9462 LenP2D= 30491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.37D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00635 0.00758 0.01034 0.01307 0.01469 0.01494 0.01537 0.01564 0.01716 0.01749 0.01942 0.02000 0.02035 0.02081 0.02083 0.02089 0.02102 0.02109 0.02114 0.02117 0.02121 0.02122 0.02176 0.02709 0.04234 0.04687 0.06241 0.07293 0.07477 0.09372 0.10310 0.13433 0.14350 0.15527 0.15993 0.16000 0.16000 0.16000 0.16000 0.16003 0.16013 0.16025 0.16126 0.16242 0.20179 0.21280 0.22000 0.22019 0.22286 0.23258 0.23557 0.23697 0.23975 0.24924 0.24993 0.25025 0.25076 0.26448 0.30374 0.31775 0.32231 0.32299 0.32423 0.32727 0.33261 0.33559 0.33659 0.33689 0.33994 0.34332 0.34918 0.34944 0.35003 0.35058 0.35213 0.36648 0.38480 0.39706 0.40301 0.41636 0.41670 0.42241 0.42575 0.42708 0.45337 0.45879 0.45915 0.47030 0.47130 0.48992 0.55590 0.70315 0.90357 0.96609 1.00078 RFO step: Lambda=-4.89132883D-07. 1 2 3 0.00120134 0.00000117 0.00000000 0.00000062 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.43444 2.48564 2.38793 2.65152 2.65857 1.96075 2.77178 2.88420 2.88814 2.09440 2.09298 2.64914 2.69420 2.68261 2.67755 2.68291 2.06702 2.72273 2.64755 2.07119 2.69820 2.06206 2.66783 2.07305 2.67299 2.07387 2.67451 2.07097 2.67034 2.07080 2.07051 2.88161 2.08914 2.07703 2.08906 2.24661 1.96651 2.07007 2.11923 2.08167 2.08228 2.00005 1.90094 1.89560 1.89544 1.91484 1.85116 2.11596 2.11302 2.05387 2.10662 2.10629 2.07014 2.11544 2.11579 2.05196 2.02602 2.14099 2.11618 2.13059 2.07715 2.07543 2.10922 2.13569 2.03828 2.11196 2.11527 2.05595 2.10699 2.08495 2.09125 2.10929 2.08509 2.08880 2.09811 2.09147 2.09360 2.09561 2.09206 2.09551 2.08623 2.09811 2.09885 2.16573 2.14682 1.97063 1.93790 1.89976 1.93876 1.90342 1.87957 1.90390 3.13898 0.00077 -0.00258 -3.14079 -0.00236 -3.14106 3.13920 0.00049 0.01281 -3.12985 -3.12908 0.01145 -2.33279 0.83739 1.82374 -1.28927 -0.18495 2.98523 0.96565 -2.19443 3.09530 -0.06478 -1.17180 1.95130 -3.10839 0.03345 0.00556 -3.13578 3.10416 -0.04504 -0.00984 3.12415 3.11978 -0.02455 -0.00370 3.13516 -3.11984 0.01920 0.00364 -3.14050 -3.13924 0.00340 0.00211 -3.13844 -0.00382 3.13457 3.13666 -0.00813 0.00504 -3.13774 -3.12896 0.01144 -3.14087 0.00187 0.00397 -3.13647 0.00155 -3.13935 -3.13730 0.00499 -0.00143 3.14088 -3.14047 0.00184 0.00073 3.14152 -3.14156 -0.00077 -0.00079 -3.14158 3.14008 -0.00070 2.08968 -0.00578 -2.10236 -1.05476 3.13297 1.03638 0.00003 -0.00023 -0.00006 -0.00001 -0.00005 0.00007 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00000 0.00003 -0.00002 -0.00003 -0.00005 0.00000 0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00006 0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00007 0.00005 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00005 -0.00005 0.00005 -0.00008 0.00009 -0.00004 -0.00006 -0.00004 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00006 0.00005 0.00006 0.00007 -0.00001 0.00008 0.00002 0.00003 -0.00006 0.00004 -0.00045 0.00002 -0.00002 0.00001 0.00000 -0.00006 0.00008 0.00002 0.00001 0.00004 0.00003 0.00010 0.00002 0.00001 -0.00007 0.00000 0.00003 0.00003 0.00004 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 -0.00005 0.00003 0.00003 0.00002 -0.00005 -0.00009 0.00014 0.00018 -0.00009 -0.00009 -0.00007 0.00001 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0.00013 -0.00004 -0.00044 -0.00055 -0.00046 0.00246 0.00235 0.00243 -0.00001 -0.00024 -0.00007 -0.00004 0.00008 -0.00001 0.00065 -0.00004 0.00005 -0.00002 0.00001 0.00009 -0.00015 -0.00006 -0.00001 -0.00002 -0.00007 -0.00016 -0.00007 -0.00001 0.00013 0.00000 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00005 -0.00006 -0.00004 -0.00005 0.00004 -0.00004 -0.00004 -0.00006 0.00001 0.00016 -0.00017 -0.00032 0.00015 0.00016 0.00002 0.00002 0.00010 0.00008 -0.00019 -0.00004 -0.00017 0.00018 -0.00001 0.00011 -0.00012 0.00001 -0.00008 -0.00005 0.00013 0.00004 -0.00018 0.00014 0.00004 0.00006 -0.00010 0.00008 0.00004 -0.00013 0.00004 -0.00019 0.00015 -0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00009 -0.00011 0.00003 -0.00012 -0.00007 0.00009 -0.00006 0.00012 0.00005 -0.00032 0.00008 -0.00051 -0.00011 0.00021 -0.00059 0.00041 -0.00038 -0.00053 -0.00041 0.00019 0.00031 0.00049 0.00025 0.00035 0.00011 0.00034 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2.65151 2.65859 1.96078 2.77198 2.88418 2.88817 2.09438 2.09299 2.64917 2.69413 2.68258 2.67755 2.68293 2.06699 2.72267 2.64750 2.07119 2.69825 2.06205 2.66780 2.07302 2.67296 2.07383 2.67448 2.07095 2.67031 2.07078 2.07048 2.88160 2.08913 2.07702 2.08902 2.24657 1.96657 2.07004 2.11909 2.08173 2.08236 2.00001 1.90096 1.89568 1.89550 1.91476 1.85112 2.11587 2.11309 2.05389 2.10666 2.10623 2.07015 2.11539 2.11576 2.05203 2.02604 2.14092 2.11623 2.13061 2.07718 2.07537 2.10923 2.13571 2.03824 2.11196 2.11518 2.05605 2.10697 2.08497 2.09125 2.10927 2.08513 2.08878 2.09813 2.09146 2.09359 2.09562 2.09206 2.09551 2.08622 2.09811 2.09885 2.16576 2.14674 1.97069 1.93796 1.89969 1.93877 1.90336 1.87961 1.90391 3.13875 0.00066 -0.00365 3.14144 -0.00089 3.13986 3.14156 -0.00087 0.01152 -3.13086 -3.12972 0.01108 -2.33208 0.83785 1.82439 -1.28887 -0.18432 2.98562 0.96425 -2.19577 3.09395 -0.06607 -1.17321 1.94995 -3.10853 0.03343 0.00565 -3.13557 3.10428 -0.04486 -0.00995 3.12410 3.11969 -0.02460 -0.00385 3.13505 -3.11972 0.01926 0.00382 -3.14038 -3.13888 0.00349 0.00236 -3.13846 -0.00425 3.13403 3.13652 -0.00839 0.00498 -3.13768 -3.12907 0.01145 -3.14075 0.00187 0.00421 -3.13635 0.00157 -3.13928 -3.13732 0.00502 -0.00150 3.14084 -3.14048 0.00186 0.00082 3.14145 -3.14152 -0.00089 -0.00085 -3.14148 3.13998 -0.00064 2.08692 -0.00845 -2.10501 -1.05385 3.13397 1.03741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000032 0.004395 0.001201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.057443e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 5 5 19 12 19 28 10 7 8 21 22 9 11 14 15 10 23 12 13 24 13 25 16 26 17 27 18 29 18 30 31 20 32 33 34 1.2882 1.3153 1.2636 1.4031 1.4069 1.0376 1.4668 1.5263 1.5283 1.1083 1.1076 1.4019 1.4257 1.4196 1.4169 1.4197 1.0938 1.4408 1.401 1.096 1.4278 1.0912 1.4118 1.097 1.4145 1.0974 1.4153 1.0959 1.4131 1.0958 1.0957 1.5249 1.1055 1.0991 1.1055 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 19 1 1 2 7 7 7 8 8 21 6 6 9 6 6 14 7 7 10 5 5 9 7 7 13 4 4 10 11 11 12 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 19 32 32 33 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 28 28 2 10 10 8 21 22 21 22 22 9 11 11 14 15 15 10 23 23 9 12 12 13 24 24 10 13 13 12 25 25 16 26 26 17 27 27 18 29 29 18 30 30 17 31 31 4 20 20 32 33 34 33 34 34 128.7214 112.6725 118.6062 121.423 119.271 119.306 114.5945 108.9157 108.61 108.6006 109.7125 106.0637 121.2353 121.0669 117.6784 120.7004 120.6813 118.61 121.2058 121.2257 117.5686 116.0823 122.6696 121.2481 122.0738 119.0117 118.9131 120.8492 122.3658 116.7847 121.0062 121.1963 117.7975 120.7217 119.4586 119.8196 120.8532 119.4671 119.6796 120.213 119.8324 119.9546 120.0698 119.866 120.0641 119.5319 120.2127 120.2553 124.0872 123.0039 112.9087 111.0334 108.8483 111.0827 109.058 107.6912 109.0853 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 19 19 28 28 12 12 28 28 1 1 2 2 8 8 21 21 22 22 7 7 21 21 22 22 6 6 11 11 6 6 9 9 6 6 15 15 6 6 14 14 7 7 23 23 5 5 9 9 7 7 24 24 4 4 10 10 8 8 26 26 8 8 27 27 14 14 29 29 15 15 30 30 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 12 12 12 12 19 19 19 19 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 10 13 10 13 3 20 3 20 9 12 9 12 9 11 9 11 9 11 14 15 14 15 14 15 10 23 10 23 13 24 13 24 16 26 16 26 17 27 17 27 5 12 5 12 4 13 4 13 12 25 12 25 11 25 11 25 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 32 33 34 32 33 179.8503 0.0442 -0.1476 180.0462 -0.135 180.0304 179.8629 0.0282 0.734 -179.3269 -179.2831 0.656 -133.6589 47.9787 104.4928 -73.8697 -10.5966 171.041 55.3276 -125.7317 177.3477 -3.7117 -67.1394 111.8013 -178.0974 1.9168 0.3187 -179.6671 177.855 -2.5803 -0.5639 179.0008 178.7504 -1.4066 -0.2119 179.6312 -178.7538 1.1002 0.2087 -179.9374 -179.8654 0.1946 0.1209 -179.8191 -0.2187 179.5979 179.7173 -0.4661 0.2888 -179.7793 -179.2762 0.6557 -179.9588 0.1071 0.2277 -179.7065 0.0886 -179.8715 -179.7539 0.2861 -0.082 179.9592 -179.9356 0.1056 0.0421 179.9957 -179.9979 -0.0443 -0.0455 -179.9991 179.9132 -0.0404 119.7301 -0.331 -120.4562 -60.4332 179.5057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 0 256.1720999999999 AuxInfo=1/0/N:20,18,16,17,14,15,11,13,6,9,19,8,7,12,10,4,5,3,1,2/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s5s9;s7;s4s10;s11s12;s8;s8;s14;s15;s16s17;s3s4;s19;s6;s6;s9;s11;s13;s14;s15;s4;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.153445 0.000000 6.379942 4.937713 0.000000 4.170327 2.625524 2.316050 0.000000 1.219105 1.234307 5.190828 2.954911 0.000000 4.999224 6.075312 6.582447 5.756422 4.955661 0.000000 4.058571 4.750978 5.206885 4.253057 3.732209 1.503643 0.000000 6.063150 7.032584 7.006571 6.474786 5.966460 1.507493 2.496371 0.000000 2.676130 3.566689 5.285855 3.752244 2.443271 2.515882 1.382495 3.599358 0.000000 2.305743 2.318223 4.334749 2.459049 1.458170 3.827813 2.441676 4.787782 1.420681 0.000000 4.911313 5.015819 4.093714 3.728891 4.258245 2.529847 1.419211 3.044815 2.412584 2.802994 0.000000 3.620113 2.845900 2.923227 1.409010 2.542563 4.347443 2.844057 5.106809 2.459583 1.421361 2.439116 0.000000 4.741724 4.258650 2.783749 2.467929 3.808967 3.802910 2.435204 4.346413 2.796718 2.437249 1.379011 1.421752 0.000000 6.018567 7.001165 7.274867 6.616004 5.974046 2.520817 3.110241 1.403753 3.877943 4.945069 3.678879 5.334062 4.758140 0.000000 7.370772 8.227318 7.537037 7.375637 7.202713 2.524669 3.546072 1.402020 4.808609 5.932370 3.713917 6.042935 5.039642 2.426479 0.000000 7.290229 8.167241 8.025278 7.616769 7.208490 3.804853 4.403604 2.425414 5.216307 6.178207 4.718166 6.417605 5.729874 1.396487 2.797727 0.000000 8.439579 9.238819 8.264917 8.285233 8.254312 3.808473 4.722161 2.424946 5.940476 6.993063 4.747170 7.018080 5.966874 2.796772 1.398362 2.419889 0.000000 8.407983 9.215357 8.493615 8.396306 8.260154 4.310615 5.073274 2.803157 6.113338 7.101874 5.176461 7.185277 6.273052 2.423861 2.424581 1.399317 1.397738 0.000000 5.595798 3.922558 1.210813 1.428756 4.378313 6.707243 5.236752 7.278778 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AuxInfo=1/0/N:20,18,16,17,14,15,11,13,6,9,19,8,7,12,10,4,5,3,1,2/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s5s9;s7;s4s10;s11s12;s8;s8;s14;s15;s16s17;s3s4;s19;s6;s6;s9;s11;s13;s14;s15;s4;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270808 0.000000 6.514222 4.966385 0.000000 4.238253 2.620501 2.359815 0.000000 1.288249 1.315344 5.248350 2.952203 0.000000 5.064402 6.197720 6.756809 5.822320 4.997320 0.000000 4.126405 4.853289 5.350352 4.296619 3.757887 1.526255 0.000000 6.273791 7.283224 7.208584 6.622739 6.139593 1.528338 2.570394 0.000000 2.725094 3.653177 5.400411 3.773574 2.449112 2.552191 1.401865 3.743781 0.000000 2.378809 2.402124 4.422507 2.473453 1.466761 3.863122 2.458303 4.930687 1.419735 0.000000 4.975551 5.085618 4.228984 3.755891 4.264368 2.570583 1.425709 3.090184 2.419639 2.800126 0.000000 3.704277 2.889108 2.993157 1.403123 2.551238 4.419395 2.893658 5.253418 2.492752 1.440805 2.462216 0.000000 4.820879 4.309406 2.890977 2.480400 3.816808 3.868580 2.473228 4.442247 2.821393 2.443098 1.401025 1.427824 0.000000 6.375612 7.308899 7.269749 6.679914 6.229521 2.562494 3.135429 1.419575 4.072883 5.104845 3.543941 5.399952 4.684906 0.000000 7.569548 8.536090 7.972650 7.678287 7.411186 2.559954 3.703803 1.416898 4.981847 6.145769 3.958527 6.328913 5.331494 2.439075 0.000000 7.715251 8.559341 8.074863 7.761916 7.538853 3.862848 4.476462 2.460873 5.455352 6.405395 4.648097 6.556054 5.721538 1.411754 2.819437 0.000000 8.732144 9.632732 8.715979 8.639825 8.545515 3.864278 4.894972 2.462524 6.167657 7.266269 4.974546 7.343848 6.265213 2.822245 1.414487 2.443647 0.000000 8.799847 9.647069 8.766295 8.680983 8.605356 4.377344 5.212596 2.849169 6.369394 7.381856 5.268904 7.446948 6.439085 2.450917 2.449608 1.415291 1.413083 0.000000 5.636644 3.859117 1.263639 1.406854 4.348680 6.801650 5.302653 7.439695 5.022448 3.818716 4.448770 2.533296 3.049432 7.470473 8.365397 8.408283 9.215941 9.239017 0.000000 6.265512 4.150474 2.453815 2.444315 5.015327 8.202986 6.684043 8.895800 6.215731 4.882139 5.935629 3.811861 4.544980 8.870128 9.865509 9.806200 10.718507 10.694716 1.524884 0.000000 5.601511 6.698955 7.060378 6.247308 5.527891 1.108307 2.157435 2.155167 3.160717 4.397486 2.958074 4.872407 4.243842 3.456776 2.611294 4.615894 4.023982 4.846273 7.166808 8.578036 0.000000 4.693129 6.189338 7.498811 6.272270 4.906614 1.107557 2.152915 2.168965 2.619108 4.036004 3.459187 4.897315 4.623871 2.913354 3.225813 4.224461 4.449052 4.853885 7.389249 8.706326 1.770409 0.000000 2.315525 3.906881 6.429397 4.628260 2.594262 2.785245 2.179798 4.051489 1.093822 2.156275 3.428392 3.463112 3.914497 4.369758 5.306339 5.768884 6.511132 6.709435 5.951576 7.034804 3.382795 2.394490 0.000000 6.042892 6.163173 4.630914 4.633677 5.360150 2.767413 2.179363 2.837238 3.412243 3.896074 1.096028 3.446188 2.156150 3.393008 3.363791 4.267845 4.247023 4.639865 5.103973 6.625598 2.990390 3.819096 4.339677 0.000000 5.797122 4.983008 2.136552 2.696803 4.704354 4.746165 3.464445 5.122777 3.912582 3.428772 2.176538 2.163922 1.091195 5.321061 5.842041 6.179423 6.636134 6.791000 2.717710 4.235246 5.040743 5.593312 5.005585 2.496302 0.000000 5.580207 6.513573 6.937429 6.102240 5.460964 2.762925 2.940977 2.179532 3.544956 4.469305 3.481252 4.881076 4.417095 1.097011 3.434031 2.176404 3.919245 3.443220 6.982829 8.299035 3.824296 2.902007 3.790175 3.642518 5.145813 0.000000 7.797406 8.779910 8.202259 7.925652 7.651789 2.760131 3.948503 2.177574 5.219202 6.391940 4.205995 6.577887 5.575563 3.434934 1.097442 3.916872 2.177708 3.441468 8.605928 10.107286 2.345197 3.440262 5.523624 3.598697 6.073640 4.342535 0.000000 3.726689 1.753937 3.263950 1.037584 2.469794 6.285946 4.782548 7.198136 3.972139 2.557217 4.503670 2.041493 3.357379 7.222925 8.337239 8.362927 9.346211 9.361578 2.110359 2.545548 6.740428 6.576604 4.636267 5.468233 3.710870 6.541291 8.585656 0.000000 8.037602 8.810476 8.371663 8.060847 7.860830 4.736901 5.172044 3.450696 5.993495 6.821072 5.307703 6.953867 6.217979 2.175633 3.915338 1.095910 3.437800 2.180131 8.672389 9.996348 5.586056 4.999602 6.285423 5.016730 6.634579 2.502446 5.012777 8.621076 0.000000 9.711521 10.597681 9.444037 9.515547 9.515886 4.737228 5.805397 3.451588 7.114724 8.211346 5.808108 8.233865 7.086841 3.918051 2.178379 3.438807 1.095820 2.179245 10.024121 11.540334 4.699927 5.333389 7.462650 4.983099 7.375347 5.015052 2.503577 10.259083 4.346378 0.000000 9.818116 10.619471 9.525916 9.580930 9.609939 5.472988 6.277040 3.944833 7.422951 8.391509 6.252121 8.395955 7.358096 3.444087 3.443959 2.182700 2.181166 1.095665 10.060997 11.500089 5.920849 5.927174 7.767474 5.571117 7.621438 4.348091 4.347585 10.282810 2.513847 2.514111 0.000000 6.132240 3.966706 3.175574 2.742611 4.939059 8.455293 6.945326 9.305017 6.357627 4.995081 6.318172 4.093967 4.970313 9.400483 10.276419 10.432785 11.231991 11.307581 2.181183 1.105524 8.743085 8.901175 7.095838 7.071833 4.780942 8.829410 10.427185 2.585879 10.691696 12.043714 12.167919 0.000000 7.343954 5.248561 2.568349 3.369035 6.082705 8.947442 7.451107 9.540973 7.121660 5.841675 6.553446 4.654044 5.153804 9.505668 10.424047 10.348437 11.201189 11.169326 2.148547 1.099118 9.288682 9.533115 7.997191 7.112928 4.631630 8.998250 10.660485 3.617536 10.521504 11.972189 11.918336 1.795484 0.000000 6.110643 3.950306 3.179876 2.735586 4.921853 8.462101 6.941802 9.118949 6.349955 4.984437 6.315506 4.087782 4.967923 8.943511 10.186226 9.857735 11.001481 10.854067 2.181771 1.105481 8.956086 8.872470 7.086612 7.067902 4.781019 8.264291 10.521431 2.573408 9.941316 11.883310 11.638637 1.785231 1.795754 0.000000 0.5862349 0.1608881 0.1361251 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= 221 221 221 221 221 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 9361 LenP2D= 30133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.71D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -913.450351595723 -913.496400148279 -0.046048552555 -911.116104448916 2.380295699363 -913.683850790535 -2.567746341620 -913.711875268224 -0.028024477689 -913.769436343380 -0.057561075157 -913.891409443529 -0.121973100148 -913.933617185031 -0.042207741502 -913.936995318755 -0.003378133723 -913.937365886005 -0.000370567250 -913.937382147975 -0.000016261970 -913.937393678228 -0.000011530253 -913.937463270928 -0.000069592701 -913.937431776699 0.000031494229 -913.937466756421 -0.000034979721 -913.937468300900 -0.000001544480 -913.937468467268 -0.000000166367 -913.937468547143 -0.000000079875 -913.937468556021 -0.000000008878 -913.937468556685 -0.000000000664 -913.937468556743 -0.000000000058 -913.937468556773 -0.000000000030 -913.937468557 22 9.107082780849e+02 -4.997640312691e+03 1.740100566366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.01946208e-01 -6.03731899e-01 1.18144749e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042758384 0.078105490 -0.035981543 0.090900512 -0.003138865 0.030134693 -0.028391931 -0.068920295 0.009659205 0.013081279 0.001612453 0.003982401 -0.036137248 -0.059789823 0.005491393 -0.005220682 0.006242148 -0.014737377 -0.004764509 -0.004593237 -0.002470170 0.001496494 -0.000208766 -0.009483682 0.009353523 0.013835277 -0.001290780 -0.018636759 -0.007289645 -0.003407320 -0.011410775 0.002494726 -0.004409001 0.018173293 0.000052674 0.005625766 0.009254365 -0.015526733 0.007564735 0.002392259 0.003595138 0.001392595 -0.000597313 -0.002452548 -0.002059003 -0.000355557 0.006426188 0.008799105 -0.006626938 -0.009530970 -0.000906194 -0.006879803 -0.003016388 0.006913236 0.014122693 0.066919681 -0.013748435 0.019046334 -0.004019653 0.007257973 -0.001623649 -0.000742317 0.004035318 0.004154830 -0.001740901 0.002079374 0.001424557 -0.002299829 0.000774647 0.000066214 -0.000989095 0.000514724 -0.000294624 0.007900324 -0.002639491 0.003299214 0.004294764 0.000275160 0.001204495 -0.002368376 -0.005505409 -0.011452012 -0.008672337 -0.001377580 -0.000652456 0.002533874 0.003901074 -0.002899103 -0.003865389 -0.000347300 -0.003545278 -0.001441730 0.003635482 -0.000380410 0.002534199 -0.003763835 -0.003358733 0.000185107 -0.001140280 -0.001983895 0.003874856 0.001230519 0.090900512 0.019145260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -913.959512181813 -913.959743261971 -0.000231080158 -913.959740104201 0.000003157770 -913.959744218898 -0.000004114697 -913.959800024012 -0.000055805114 -913.959786943751 0.000013080261 -913.959800136437 -0.000013192685 -913.959800758131 -0.000000621694 -913.959800874956 -0.000000116826 -913.959800880706 -0.000000005750 -913.959800880781 -0.000000000075 -913.959800880892 -0.000000000111 -913.959800880914 -0.000000000022 -913.959800881 13 9.096083407150e+02 -4.950747007755e+03 1.717290745698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1S|2S|33 H 1S|2S|34 H 1S|2S 1.13276 0.85882 0.99147 0.93116 1.27068 1.00014 1.01746 0.39459 0.26383 0.33543 1.13272 0.85891 0.98170 0.94330 0.88364 1.32162 1.09498 0.20318 0.44945 0.39428 1.13252 0.85918 0.97466 0.86175 1.26224 1.06412 1.04987 0.39464 0.26554 0.38216 1.15915 0.83105 0.82551 0.75516 0.98380 1.04082 1.09635 0.14694 0.20021 0.39178 1.15966 0.83048 0.89180 0.65452 0.95595 0.98514 0.96554 0.11386 0.15384 0.26580 1.17421 0.81411 0.71814 0.74124 0.85758 0.94096 0.89939 0.09291 0.30325 0.17748 1.17439 0.81397 0.75551 0.39409 0.89626 0.89421 0.79360 -0.11864 -0.32102 0.11589 1.17442 0.81400 0.75555 0.39410 0.84952 0.83680 0.88868 0.00171 -0.01627 -0.19543 1.17435 0.81394 0.74942 0.61415 0.89323 0.94145 0.79189 0.20676 0.22222 0.22115 1.17430 0.81389 0.75442 0.39642 0.88856 0.81371 0.88994 -0.03224 -0.06842 0.16990 1.17441 0.81391 0.75535 0.59503 0.92712 0.91054 0.76360 0.10504 0.15026 0.18560 1.17439 0.81396 0.76516 0.34281 0.84437 0.91760 0.80637 -0.05615 -0.06829 0.13396 1.17433 0.81401 0.75141 0.57097 0.90294 0.92318 0.80451 0.01454 0.14096 0.21938 1.17439 0.81403 0.75135 0.55510 0.87124 0.84513 0.89705 0.16870 0.23657 0.05977 1.17440 0.81406 0.75180 0.55744 0.85861 0.83846 0.91378 0.13461 0.18725 0.21394 1.17442 0.81414 0.75618 0.52496 0.85205 0.83362 0.91712 0.06239 0.13083 0.15780 1.17442 0.81415 0.75577 0.52355 0.86350 0.84343 0.89537 0.16021 0.19471 -0.00442 1.17442 0.81417 0.75524 0.53774 0.86571 0.83242 0.90374 0.15909 0.12463 0.07789 1.17460 0.81415 0.79671 0.25237 0.90212 0.81794 0.74092 0.05649 0.08159 0.14877 1.17418 0.81430 0.72524 0.72702 0.86180 0.94965 0.93154 0.14539 0.24355 0.21266 0.50967 0.25861 0.51004 0.25278 0.50694 0.19953 0.51275 0.23201 0.50215 0.17673 0.51536 0.24678 0.51631 0.25075 0.46694 0.17288 0.51582 0.25614 0.51592 0.25606 0.51559 0.25347 0.50372 0.25041 0.50500 0.23020 0.50379 0.25067 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.196345 -0.263769 -0.246686 -0.430784 0.023410 -0.719268 0.601743 0.496916 -0.628547 0.199534 -0.380853 0.325830 -0.316232 -0.373341 -0.444348 -0.223522 -0.220694 -0.245044 0.214347 -0.785343 0.231720 0.237181 0.293531 0.255239 0.321125 0.237860 0.232940 0.360184 0.228037 0.228018 0.230944 0.245879 0.264802 0.245534 0.00000 -7.46421726e-01 -5.59395857e-01 5.99939937e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8972 -1.4218 0.1525 2.3758 -103.1417 -133.6940 -113.2150 0.1146 3.4470 9.3497 13.5419 -17.0105 3.4686 0.1146 3.4470 9.3497 37.7938 -22.3965 25.4919 -76.7659 -54.2552 45.0354 -27.6060 3.2038 12.0657 18.0749 -7177.8471 -1765.8906 -835.6190 -208.8676 15.7830 -350.7247 387.2263 -18.5308 307.2422 -1706.7136 -1344.9075 -434.7271 161.5044 34.5356 -97.7784 0 -913.9598009 5.92E-9 6.621E-5 10.0680443,-12.6468557,2.5788114,0.0852204,2.5627388,6.9512535 C01 [X(C15H14N2O3)] -0.7464217 -0.5593959 0.059994 @ 0.000027213 0.000021341 -0.000045669 -0.000221491 0.000040059 -0.000070055 0.000087722 -0.000023908 -0.000170716 -0.000010956 -0.000069322 -0.000006568 0.000174088 -0.000073131 0.000194793 0.000025300 0.000028033 -0.000055436 0.000027123 -0.000091733 0.000044356 -0.000026277 0.000029746 0.000087817 -0.000056079 0.000071527 -0.000015830 0.000032798 -0.000019354 -0.000005039 0.000028914 0.000042042 -0.000017124 0.000036499 0.000007631 -0.000041052 -0.000045585 -0.000009214 0.000002058 0.000020310 -0.000009266 0.000001675 0.000006413 -0.000013538 -0.000035982 0.000006042 -0.000018777 -0.000024792 0.000008310 0.000009738 0.000003280 -0.000005348 0.000005969 -0.000008419 -0.000154605 0.000178903 0.000372675 0.000012192 -0.000035224 -0.000111507 0.000003513 0.000001671 0.000012635 -0.000017501 -0.000008134 -0.000016919 -0.000005697 -0.000018330 0.000008553 0.000012416 -0.000009743 -0.000001770 -0.000021136 -0.000009902 -0.000005027 -0.000015456 -0.000017267 0.000000596 -0.000007116 0.000004409 0.000022326 0.000052624 0.000032293 -0.000084780 -0.000003547 -0.000007418 -0.000012745 0.000007867 0.000005207 -0.000002253 0.000016388 -0.000005984 -0.000010963 0.000028655 -0.000014814 0.000015489 -0.000010911 -0.000005655 -0.000003241 -0.000012684 -0.000017855 -0.000020366 256.1720999999999 AuxInfo=1/0/N:20,18,16,17,14,15,11,13,6,9,19,8,7,12,10,4,5,3,1,2/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s5s9;s7;s4s10;s11s12;s8;s8;s14;s15;s16s17;s3s4;s19;s6;s6;s9;s11;s13;s14;s15;s4;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000269187 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:20,18,16,17,14,15,11,13,6,9,19,8,7,12,10,4,5,3,1,2/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s5s9;s7;s4s10;s11s12;s8;s8;s14;s15;s16s17;s3s4;s19;s6;s6;s9;s11;s13;s14;s15;s4;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8350.inp" -scrdir="/scratch/" chk=000269187-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 000269187 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000411 0.000071 0.080398 0.029595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.371995e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1409.8881021895 228 536 228 71 71 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 0 256.1720999999999 AuxInfo=1/0/N:20,18,16,17,14,15,11,13,6,9,19,8,7,12,10,4,5,3,1,2/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s5s9;s7;s4s10;s11s12;s8;s8;s14;s15;s16s17;s3s4;s19;s6;s6;s9;s11;s13;s14;s15;s4;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270808 0.000000 6.514222 4.966385 0.000000 4.238253 2.620500 2.359816 0.000000 1.288248 1.315345 5.248351 2.952203 0.000000 5.064402 6.197721 6.756809 5.822321 4.997320 0.000000 4.126405 4.853289 5.350352 4.296619 3.757887 1.526255 0.000000 6.273791 7.283224 7.208585 6.622740 6.139593 1.528338 2.570395 0.000000 2.725094 3.653178 5.400412 3.773574 2.449113 2.552191 1.401864 3.743780 0.000000 2.378808 2.402123 4.422507 2.473453 1.466761 3.863123 2.458303 4.930687 1.419736 0.000000 4.975551 5.085618 4.228984 3.755892 4.264368 2.570583 1.425710 3.090185 2.419638 2.800126 0.000000 3.704277 2.889107 2.993157 1.403123 2.551237 4.419395 2.893658 5.253419 2.492752 1.440804 2.462216 0.000000 4.820879 4.309405 2.890977 2.480400 3.816808 3.868580 2.473228 4.442247 2.821393 2.443098 1.401025 1.427825 0.000000 6.375612 7.308899 7.269749 6.679914 6.229521 2.562493 3.135429 1.419575 4.072882 5.104845 3.543940 5.399952 4.684905 0.000000 7.569548 8.536089 7.972650 7.678287 7.411185 2.559954 3.703803 1.416898 4.981846 6.145769 3.958526 6.328913 5.331493 2.439075 0.000000 7.715251 8.559341 8.074863 7.761916 7.538853 3.862848 4.476463 2.460873 5.455352 6.405395 4.648097 6.556054 5.721538 1.411754 2.819438 0.000000 8.732144 9.632732 8.715979 8.639825 8.545515 3.864278 4.894972 2.462524 6.167657 7.266269 4.974546 7.343848 6.265212 2.822245 1.414487 2.443647 0.000000 8.799847 9.647069 8.766296 8.680983 8.605356 4.377344 5.212597 2.849169 6.369394 7.381856 5.268905 7.446948 6.439085 2.450917 2.449609 1.415292 1.413083 0.000000 5.636643 3.859116 1.263640 1.406854 4.348680 6.801650 5.302653 7.439696 5.022448 3.818716 4.448770 2.533296 3.049432 7.470473 8.365397 8.408283 9.215941 9.239017 0.000000 6.265512 4.150474 2.453815 2.444315 5.015327 8.202986 6.684043 8.895801 6.215732 4.882139 5.935629 3.811861 4.544980 8.870128 9.865508 9.806200 10.718507 10.694716 1.524884 0.000000 5.601511 6.698955 7.060379 6.247309 5.527891 1.108306 2.157435 2.155167 3.160716 4.397487 2.958074 4.872407 4.243842 3.456775 2.611294 4.615894 4.023982 4.846274 7.166808 8.578036 0.000000 4.693129 6.189338 7.498812 6.272271 4.906613 1.107558 2.152916 2.168965 2.619108 4.036004 3.459188 4.897315 4.623871 2.913354 3.225813 4.224461 4.449053 4.853886 7.389249 8.706326 1.770408 0.000000 2.315524 3.906881 6.429397 4.628260 2.594261 2.785246 2.179799 4.051489 1.093822 2.156276 3.428393 3.463112 3.914497 4.369759 5.306339 5.768885 6.511133 6.709435 5.951576 7.034804 3.382795 2.394491 0.000000 6.042892 6.163173 4.630915 4.633678 5.360151 2.767413 2.179364 2.837238 3.412243 3.896074 1.096028 3.446189 2.156151 3.393007 3.363790 4.267845 4.247022 4.639864 5.103974 6.625598 2.990390 3.819096 4.339677 0.000000 5.797122 4.983008 2.136553 2.696804 4.704354 4.746165 3.464444 5.122777 3.912582 3.428772 2.176538 2.163923 1.091195 5.321060 5.842040 6.179423 6.636133 6.791000 2.717710 4.235246 5.040743 5.593312 5.005585 2.496303 0.000000 5.580207 6.513573 6.937429 6.102240 5.460964 2.762925 2.940977 2.179532 3.544956 4.469305 3.481252 4.881076 4.417095 1.097011 3.434031 2.176405 3.919245 3.443220 6.982829 8.299034 3.824296 2.902008 3.790175 3.642519 5.145813 0.000000 7.797406 8.779910 8.202258 7.925652 7.651789 2.760130 3.948503 2.177573 5.219201 6.391940 4.205995 6.577887 5.575562 3.434933 1.097442 3.916873 2.177708 3.441468 8.605928 10.107286 2.345197 3.440262 5.523624 3.598696 6.073639 4.342535 0.000000 3.726689 1.753937 3.263951 1.037584 2.469795 6.285946 4.782548 7.198137 3.972139 2.557217 4.503670 2.041492 3.357379 7.222925 8.337239 8.362927 9.346211 9.361578 2.110359 2.545548 6.740428 6.576604 4.636267 5.468234 3.710870 6.541292 8.585656 0.000000 8.037602 8.810477 8.371664 8.060848 7.860831 4.736902 5.172044 3.450696 5.993495 6.821072 5.307704 6.953868 6.217979 2.175634 3.915339 1.095910 3.437800 2.180131 8.672389 9.996348 5.586057 4.999603 6.285423 5.016730 6.634580 2.502447 5.012777 8.621077 0.000000 9.711521 10.597681 9.444038 9.515547 9.515887 4.737227 5.805398 3.451588 7.114724 8.211346 5.808108 8.233865 7.086841 3.918051 2.178379 3.438808 1.095821 2.179246 10.024121 11.540335 4.699927 5.333389 7.462651 4.983099 7.375347 5.015053 2.503577 10.259083 4.346379 0.000000 9.818116 10.619471 9.525916 9.580930 9.609939 5.472987 6.277041 3.944833 7.422950 8.391509 6.252121 8.395955 7.358096 3.444088 3.443959 2.182699 2.181166 1.095665 10.060997 11.500089 5.920849 5.927174 7.767475 5.571117 7.621438 4.348091 4.347585 10.282811 2.513846 2.514112 0.000000 6.132240 3.966706 3.175574 2.742611 4.939059 8.455293 6.945326 9.305017 6.357627 4.995081 6.318172 4.093967 4.970313 9.400482 10.276419 10.432785 11.231991 11.307581 2.181183 1.105525 8.743086 8.901175 7.095838 7.071833 4.780942 8.829410 10.427185 2.585879 10.691697 12.043714 12.167919 0.000000 7.343954 5.248561 2.568348 3.369035 6.082706 8.947442 7.451107 9.540974 7.121660 5.841675 6.553446 4.654044 5.153804 9.505668 10.424046 10.348437 11.201189 11.169326 2.148548 1.099118 9.288682 9.533115 7.997191 7.112929 4.631630 8.998250 10.660485 3.617536 10.521505 11.972189 11.918337 1.795485 0.000000 6.110643 3.950306 3.179876 2.735585 4.921854 8.462101 6.941801 9.118949 6.349955 4.984437 6.315506 4.087782 4.967923 8.943511 10.186226 9.857735 11.001481 10.854067 2.181771 1.105481 8.956086 8.872470 7.086611 7.067903 4.781020 8.264291 10.521430 2.573408 9.941316 11.883310 11.638637 1.785231 1.795754 0.000000 C15H14N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:20,18,16,17,14,15,11,13,6,9,19,8,7,12,10,4,5,3,1,2/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s5s9;s7;s4s10;s11s12;s8;s8;s14;s15;s16s17;s3s4;s19;s6;s6;s9;s11;s13;s14;s15;s4;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5862349 0.1608881 0.1361251 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 9361 LenP2D= 30133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.71D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -913.456304466547 -913.508044121018 -0.051739654471 -911.175229510394 2.332814610624 -913.635323704730 -2.460094194335 -913.450305978101 0.185017726629 -913.904512000468 -0.454206022367 -913.931835801017 -0.027323800549 -913.957144159270 -0.025308358253 -913.959529832875 -0.002385673605 -913.959779436750 -0.000249603875 -913.959805778794 -0.000026342044 -913.959810427521 -0.000004648727 -913.959832758570 -0.000022331049 -913.959824038994 0.000008719576 -913.959833538866 -0.000009499871 -913.959833763370 -0.000000224504 -913.959833902311 -0.000000138941 -913.959833946320 -0.000000044010 -913.959833948190 -0.000000001870 -913.959833948369 -0.000000000179 -913.959833948394 -0.000000000025 -913.959833948 21 9.096081335410e+02 -4.950746540101e+03 1.717290470422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789235. 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= 26106 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= 1.11D-14 1.00D-09 XBig12= 8.64D+02 2.06D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 4.77D+02 6.92D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.78D+00 1.38D-01. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.60D-03 4.75D-03. 84 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 3.35D-07 4.80D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.34D-11 7.98D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 4.68D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 509 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.212 12.219 200.382 17.740 3.391 128.979 485.080 32.925 504.394 58.383 24.733 250.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2506.100S 2018-02-28T17:41:18.000+01:00 -18.80785 -18.80747 -18.75945 -14.21942 -14.05467 -10.02726 -9.99573 -9.98528 -9.94077 -9.93645 -9.93411 -9.92618 -9.92612 -9.92234 -9.91440 -9.91393 -9.91370 -9.91343 -9.91317 -9.91192 -1.11427 -0.97213 -0.95783 -0.88536 -0.81569 -0.78727 -0.75641 -0.73005 -0.70404 -0.68203 -0.68031 -0.64888 -0.63391 -0.59402 -0.56231 -0.55300 -0.54522 -0.53224 -0.49846 -0.48523 -0.47555 -0.46834 -0.46259 -0.44393 -0.43057 -0.42618 -0.42172 -0.41981 -0.40764 -0.40475 -0.38305 -0.37871 -0.37559 -0.37004 -0.36541 -0.36101 -0.35001 -0.34016 -0.33266 -0.32196 -0.31030 -0.30547 -0.29057 -0.27524 -0.26869 -0.26111 -0.24953 -0.23406 -0.23027 -0.22135 -0.21877 -0.14588 -0.07255 -0.05497 -0.04745 -0.04285 -0.02417 0.04434 0.06726 0.07501 0.08148 0.08921 0.09483 0.09967 0.10744 0.11732 0.12231 0.12652 0.13298 0.13352 0.14052 0.14355 0.15215 0.15793 0.16270 0.16844 0.17023 0.17502 0.17769 0.19822 0.20243 0.21027 0.22315 0.22844 0.23469 0.23915 0.24575 0.25422 0.25603 0.25988 0.26852 0.27492 0.27911 0.29034 0.29456 0.29709 0.30455 0.31828 0.32166 0.32624 0.33556 0.33857 0.34561 0.34813 0.35681 0.36360 0.36433 0.37125 0.37436 0.37754 0.38766 0.39372 0.39916 0.40148 0.40693 0.41474 0.41886 0.43401 0.43959 0.46319 0.46547 0.47157 0.48783 0.49399 0.50157 0.51117 0.52175 0.52487 0.54689 0.54947 0.57231 0.58214 0.59257 0.59647 0.60888 0.61008 0.62204 0.63136 0.64674 0.66175 0.67085 0.67806 0.69802 0.69903 0.72336 0.73072 0.74101 0.76013 0.77368 0.80308 0.81991 0.83307 0.87158 0.89532 0.90415 0.90860 0.90889 0.91529 0.92090 0.95276 0.95936 0.98149 1.00129 1.01870 1.03726 1.04215 1.04289 1.06369 1.06902 1.08822 1.11190 1.13234 1.15497 1.17144 1.19371 1.24389 1.26242 1.28982 1.32702 1.34982 1.36262 1.38389 1.42767 1.46518 1.48039 1.56996 1.66710 1.74268 22.25680 22.34715 22.39591 22.52935 22.54276 22.55156 22.57514 22.60243 22.63090 22.64117 22.66400 22.67928 22.71170 22.76089 22.76884 31.33850 31.49121 41.44656 41.52347 41.54946 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.196329 -0.263742 -0.246656 -0.430771 0.023423 -0.719222 0.601824 0.496911 -0.628396 0.199351 -0.380926 0.325594 -0.316173 -0.373321 -0.444329 -0.223519 -0.220732 -0.245031 0.214363 -0.785308 0.231691 0.237173 0.293518 0.255268 0.321144 0.237815 0.232949 0.360203 0.228032 0.228051 0.230942 0.245871 0.264798 0.245536 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C C C C C C C C C -0.196329 -0.263742 -0.246656 -0.070568 0.023423 -0.250358 0.601824 0.496911 -0.334878 0.199351 -0.125658 0.325594 0.004971 -0.135506 -0.211380 0.004514 0.007319 -0.014089 0.214363 -0.029102 0.00000 -8.00215180e-01 -4.42748816e-01 -1.92227992e-01 2.74212431e+02 1.22194198e+01 2.00381833e+02 1.77395798e+01 3.39097034e+00 1.28978734e+02 -43.2985 -1.6369 -0.0007 -0.0005 0.0004 1.7226 4.9439 17.9885 23.6968 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 -43.2815 17.9590 23.6404 37.6115 53.6725 77.4140 99.7065 134.6366 153.5580 174.5628 186.4412 218.2770 267.9308 303.9557 328.7337 353.2012 365.9330 403.8747 414.5934 430.5841 461.2363 514.2108 523.7634 532.2717 587.1457 612.0934 616.8812 650.1299 666.0768 685.1912 705.0645 731.6720 736.4744 768.0395 805.1087 817.0862 855.2240 869.2010 892.1489 894.4306 911.1016 929.5237 937.2798 961.4703 978.1957 989.3144 990.6908 997.4146 1008.9416 1026.8373 1036.4097 1068.6138 1082.9244 1146.5573 1157.8480 1172.7898 1186.0109 1189.5396 1200.9316 1220.2031 1229.2636 1251.1843 1292.3801 1309.0891 1331.6470 1336.4200 1374.1952 1381.7963 1382.1167 1423.5851 1440.6408 1448.4119 1463.0599 1464.5839 1484.4869 1496.6660 1514.2281 1578.3246 1593.8893 1613.5017 1626.1900 1636.4465 2977.1462 2992.8526 3025.3300 3077.6747 3115.7684 3119.4543 3134.3342 3139.7383 3141.0948 3145.7842 3164.2256 3167.0340 3190.1637 3263.5453 1.0629 5.4474 3.8689 4.9756 11.7639 3.6050 6.7898 4.8365 5.3767 6.3696 5.1285 4.6951 6.5520 3.5845 4.4940 4.6453 3.9747 2.8046 6.4728 4.0671 3.3393 5.7361 4.8117 3.5059 3.0942 4.6695 6.2231 5.1446 7.1668 6.6600 1.9235 5.3130 2.4979 3.4259 3.1447 4.5543 1.2486 1.4963 2.9373 1.1213 1.6640 1.5290 5.0109 1.8671 1.3914 1.7615 5.6129 1.3213 1.3372 2.2156 1.6764 2.9440 1.5861 1.7302 3.1740 1.0603 1.1461 1.1412 2.9777 1.8825 4.0505 1.8660 1.5992 2.5865 2.4503 1.8697 2.6572 1.2633 7.5912 5.1553 2.1144 1.1218 1.1477 1.0459 2.2069 3.0149 2.7515 3.7856 6.0584 6.1051 5.4951 4.8351 1.0602 1.0382 1.1002 1.0979 1.0877 1.0869 1.0907 1.0988 1.0912 1.0958 1.1014 1.0915 1.0947 1.0798 0.0012 0.0010 0.0013 0.0041 0.0200 0.0127 0.0398 0.0517 0.0747 0.1144 0.1050 0.1318 0.2771 0.1951 0.2861 0.3414 0.3136 0.2695 0.6555 0.4443 0.4186 0.8936 0.7777 0.5852 0.6285 1.0307 1.3953 1.2811 1.8734 1.8422 0.5634 1.6758 0.7982 1.1907 1.2010 1.7915 0.5381 0.6661 1.3774 0.5285 0.8138 0.7783 2.5936 1.0169 0.7844 1.0158 3.2458 0.7745 0.8020 1.3764 1.0610 1.9808 1.0959 1.3401 2.5070 0.8593 0.9498 0.9514 2.5303 1.6514 3.6062 1.7211 1.5738 2.6116 2.5600 1.9675 2.9564 1.4211 8.5438 6.1556 2.5855 1.3865 1.4475 1.3218 2.8654 3.9790 3.7171 5.5562 9.0683 9.3644 8.5619 7.6289 5.5366 5.4793 5.9330 6.1271 6.2213 6.2314 6.3133 6.3819 6.3431 6.3889 6.4975 6.4503 6.5640 6.7761 0.9688 0.1935 0.0155 0.0289 4.1366 2.4815 3.6822 4.6360 0.5659 9.7079 0.1131 1.3536 0.4333 0.6166 1.1792 1.4654 0.7735 0.1948 2.3617 0.0809 12.2960 7.9750 4.3853 15.0974 0.5178 10.8212 0.7894 18.2740 5.8313 0.8839 48.0580 3.3718 32.2087 14.4127 17.6085 0.3815 0.0706 37.7136 8.8591 72.7830 4.0448 2.7071 15.1321 9.0421 0.1279 38.5562 1.8389 0.6592 4.4878 9.3929 11.6148 2.3404 16.1530 107.4478 170.9288 1.1651 10.3285 10.8852 31.9424 62.4110 137.4520 25.7292 3.1820 48.3180 291.2733 217.0872 71.2681 87.5016 1.8886 15.1903 7.1938 31.5198 32.8161 19.4490 22.7321 53.9139 366.0884 285.8858 6.2610 7.2445 19.7907 65.4323 22.8715 3.0833 8.3042 10.1178 8.4747 6.1773 8.7360 8.8926 6.2609 39.4788 25.6521 4.0434 11.5524 111.0171 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 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