Gaussian 09 GINC-KIMIK2022 CBGUSER 000254351 EM64L-G09RevD.01 14-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 336.0264609999998 0 1 AuxInfo=1/0/N:21,19,15,16,17,12,13,14,18,11,10,20,1,2,9,8,7,6,4,5,3/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,21.4/rA:37ClClP4O1OO1NNNC3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s3;s3;s8;s9s10;s7;s7;s10;s11;s1s12;s2s13;s14;s15s18;s5s6s18;s5;s8;s9;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19514.inp" -scrdir="/scratch/" chk=000254351.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 000254351 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 35 35 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 3 5 5 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 21 21 21 16 17 4 7 8 9 20 21 20 12 13 10 22 11 23 11 14 15 16 24 25 17 26 27 18 28 19 29 30 31 32 33 19 20 34 35 36 37 1.7876 1.7915 1.48 1.7263 1.7773 1.7695 1.3826 1.4529 1.2108 1.4818 1.4858 1.438 1.0331 1.41 1.0224 1.4419 1.3872 1.396 1.5356 1.1178 1.1209 1.534 1.1157 1.1169 1.4097 1.0933 1.399 1.0876 1.1075 1.1057 1.1066 1.1056 1.4015 1.4788 1.0955 1.0947 1.0946 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 4 4 4 7 7 8 20 3 3 12 3 3 10 3 3 11 8 8 11 9 9 10 7 7 7 16 16 24 7 7 7 17 17 26 10 10 18 11 11 19 1 1 1 12 12 30 2 2 2 13 13 32 14 14 19 15 15 18 5 5 6 5 5 5 35 35 36 3 3 3 3 3 3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 7 8 9 8 9 9 21 12 13 13 10 22 22 11 23 23 11 14 14 10 15 15 16 24 25 24 25 25 17 26 27 26 27 27 18 28 28 19 29 29 12 30 31 30 31 31 13 32 33 32 33 33 19 20 20 18 34 34 6 18 18 35 36 37 36 37 37 113.383 116.8424 117.5087 107.3489 104.4862 95.1705 116.1653 116.7859 119.6686 116.9294 106.8767 119.3815 114.3962 108.9476 125.2095 120.2743 115.054 124.7714 120.1207 113.7417 125.8506 120.3887 113.4671 108.1684 109.4538 110.1889 109.6491 105.6059 107.8073 110.9526 112.9453 109.9297 109.9881 105.2108 118.8 121.2905 119.9095 118.8667 120.8281 120.3039 108.1258 107.2819 107.853 112.4031 112.6425 108.304 107.9038 107.867 108.1582 112.321 112.1467 108.28 121.055 120.9509 117.9941 120.7647 119.8763 119.3589 121.0581 110.6023 128.3394 109.5777 102.5272 109.5788 112.1268 110.6267 112.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 4 4 8 8 9 9 4 4 7 7 9 9 4 4 7 7 8 8 21 21 20 20 20 3 3 3 13 13 13 3 3 3 12 12 12 3 3 22 22 3 3 23 23 8 8 14 14 8 8 11 11 9 9 10 10 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 10 10 28 28 11 11 29 29 14 14 20 20 14 14 19 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 20 20 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 12 13 12 13 12 13 10 22 10 22 10 22 11 23 11 23 11 23 6 18 35 36 37 16 24 25 16 24 25 17 26 27 17 26 27 11 14 11 14 10 15 10 15 9 15 9 15 18 28 18 28 19 29 19 29 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 19 20 19 20 18 34 18 34 15 34 15 34 5 6 5 6 20.9138 171.5424 -109.6628 40.9658 150.0707 -59.3007 120.2925 -11.4794 -111.0915 117.1366 -4.1492 -135.921 -119.8442 33.6173 113.5217 -93.0168 4.0939 157.5555 0.3052 -179.8269 -60.9624 179.7929 60.5935 75.6017 -161.8202 -47.2259 -75.8433 46.7347 161.3291 100.7258 -138.8523 -21.0 -108.6865 11.7354 129.5877 3.2572 -179.4214 137.7296 -44.9491 -2.8477 178.7477 -157.8423 23.7531 -0.3104 178.1906 -177.7667 0.7343 -177.5344 2.4696 -0.3399 179.6641 177.5469 -2.0485 -0.7601 179.6445 164.9144 -76.8534 45.8318 43.4605 161.6927 -75.6222 -72.3657 45.8665 168.5517 173.9098 -67.328 54.8923 52.8469 171.6091 -66.1706 -62.5481 56.214 178.4343 -0.0033 -179.9422 179.9927 0.0538 0.4175 -179.6115 -179.9849 -0.0139 -0.0326 179.9963 179.9081 -0.063 0.5049 -179.6395 -179.4359 0.4198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 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 37 37 37 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= 14535 NPrTT= 71362 LenC2= 11915 LenP2D= 36106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.45D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00311 0.00336 0.00425 0.00607 0.00614 0.00925 0.00997 0.01047 0.01236 0.01521 0.01636 0.01682 0.01735 0.01810 0.01923 0.02041 0.02087 0.02125 0.02128 0.02154 0.04285 0.04476 0.05020 0.05398 0.05428 0.05439 0.05760 0.05772 0.05882 0.06070 0.07012 0.08929 0.09026 0.09248 0.10150 0.10625 0.11535 0.12663 0.12739 0.15002 0.15371 0.15687 0.15983 0.15999 0.16000 0.16004 0.16005 0.16018 0.16029 0.16072 0.16234 0.20939 0.21464 0.22100 0.22297 0.22415 0.22705 0.23518 0.23934 0.24296 0.24747 0.24838 0.24999 0.25022 0.25081 0.25645 0.26227 0.26981 0.27409 0.27983 0.28987 0.29054 0.31533 0.31820 0.31940 0.32059 0.32391 0.32862 0.32991 0.33065 0.33080 0.34184 0.34233 0.34270 0.34281 0.34329 0.34433 0.34671 0.35102 0.35210 0.36750 0.38174 0.38972 0.41616 0.42620 0.43084 0.43784 0.44051 0.45369 0.45896 0.47580 0.49262 0.70120 0.97938 RFO step: Lambda=-1.91842456D-07. 1 2 3 0.00185059 0.00000177 0.00000000 0.00000133 0.00000103 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.57047 3.56966 3.01639 3.29945 3.32354 3.34691 2.65392 2.79672 2.37568 2.80187 2.79267 2.67582 1.92416 2.66285 1.92549 2.70942 2.64656 2.66315 2.90545 2.08918 2.08400 2.90854 2.08992 2.08722 2.68994 2.06569 2.66475 2.06890 2.07804 2.08015 2.07746 2.07930 2.68138 2.80670 2.06772 2.08456 2.07723 2.08463 1.90155 2.12523 2.07011 1.87361 1.92089 1.54203 2.01006 2.08578 2.11921 2.07819 1.99826 2.13993 2.13015 1.99437 2.13275 2.13218 1.94081 2.23418 2.10819 1.94419 2.23538 2.10362 1.93030 1.90159 1.91631 1.92139 1.90536 1.88843 1.94007 1.90782 1.91625 1.91344 1.91479 1.87013 2.06926 2.12774 2.08618 2.07126 2.10693 2.10500 1.90532 1.84915 1.84534 1.94639 1.96639 1.94422 1.90334 1.85160 1.84628 1.95432 1.96363 1.93761 2.10396 2.12085 2.05838 2.11007 2.10878 2.06433 2.13304 1.95605 2.19409 1.92597 1.83035 1.92567 1.93972 1.90191 1.93974 -0.06881 3.07692 -2.40171 0.74402 2.22859 -0.90887 2.06191 -0.89871 -2.01490 1.30767 -0.08600 -3.04662 -2.10989 0.80314 1.96777 -1.40239 0.08484 2.99786 -0.00093 3.14108 -1.04897 -3.13925 1.05378 1.57914 -2.58989 -0.52462 -1.56649 0.54766 2.61293 1.66499 -2.50365 -0.45690 -1.47249 0.64207 2.68881 0.06751 -3.07588 3.02926 -0.11413 -0.06392 3.07654 -2.97703 0.16343 -0.00187 3.14075 3.14137 0.00081 -3.13659 0.00738 0.00305 -3.13617 3.13907 -0.00359 -0.00375 3.13678 3.01792 -1.22798 0.97341 0.91555 2.95283 -1.12896 -1.15498 0.88230 3.08369 3.06607 -1.17337 1.02332 0.95481 2.99856 -1.08793 -1.09438 0.94937 -3.13712 -0.00398 3.13933 3.13530 -0.00458 0.00282 -3.13980 -3.13771 0.00285 0.00106 -3.13953 3.14100 0.00041 -0.00297 3.13906 3.14029 -0.00087 0.00006 0.00003 -0.00016 -0.00009 -0.00003 0.00002 -0.00005 -0.00003 -0.00009 0.00003 0.00000 0.00004 0.00002 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 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0.00005 -0.00015 -0.00003 0.00003 0.00004 0.00011 0.00001 0.00043 -0.00050 -0.00005 -0.00007 0.00022 -0.00005 -0.00001 -0.00002 0.00003 -0.00004 0.00005 -0.00001 -0.00017 -0.00008 0.00004 0.00018 0.00007 -0.00007 -0.00022 -0.00013 -0.00018 0.00014 0.00035 -0.00001 0.00007 -0.00002 -0.00005 -0.00003 -0.00006 0.00009 0.00022 -0.00015 -0.00006 -0.00003 -0.00006 0.00001 -0.00001 0.00006 0.00002 -0.00327 -0.00085 -0.00258 -0.00016 -0.00276 -0.00034 0.00009 0.00208 -0.00040 0.00159 0.00008 0.00207 0.00043 0.00025 -0.00024 -0.00042 0.00008 -0.00010 0.00007 0.00004 -0.00056 -0.00051 -0.00049 0.00144 0.00137 0.00139 -0.00092 -0.00099 -0.00097 -0.00117 -0.00131 -0.00170 0.00123 0.00110 0.00071 -0.00023 -0.00024 -0.00218 -0.00219 -0.00022 0.00002 -0.00012 0.00013 0.00029 0.00006 0.00029 0.00007 -0.00018 -0.00003 -0.00019 -0.00004 -0.00023 -0.00021 0.00004 0.00005 0.00001 -0.00009 0.00003 0.00012 0.00002 0.00014 0.00002 -0.00007 0.00004 -0.00067 -0.00089 -0.00052 -0.00028 -0.00050 -0.00013 -0.00031 -0.00053 -0.00015 0.00020 0.00015 0.00006 0.00000 -0.00002 -0.00004 -0.00003 -0.00005 -0.00010 -0.00008 -0.00005 -0.00003 -0.00004 -0.00007 -0.00009 -0.00012 3.57091 3.56998 3.01631 3.29898 3.32343 3.34710 2.65373 2.79667 2.37551 2.80210 2.79276 2.67600 1.92425 2.66303 1.92550 2.70943 2.64658 2.66315 2.90536 2.08914 2.08403 2.90840 2.08984 2.08734 2.68988 2.06571 2.66478 2.06890 2.07801 2.08013 2.07742 2.07933 2.68136 2.80686 2.06772 2.08457 2.07722 2.08463 1.90171 2.12484 2.07014 1.87322 1.92134 1.54220 2.01009 2.08578 2.11944 2.07794 1.99816 2.13991 2.12995 1.99419 2.13308 2.13200 1.94089 2.23414 2.10816 1.94422 2.23529 2.10367 1.93015 1.90156 1.91634 1.92143 1.90546 1.88843 1.94050 1.90733 1.91619 1.91337 1.91501 1.87008 2.06925 2.12772 2.08621 2.07122 2.10698 2.10499 1.90515 1.84907 1.84538 1.94657 1.96646 1.94415 1.90313 1.85146 1.84610 1.95446 1.96398 1.93760 2.10402 2.12084 2.05833 2.11004 2.10872 2.06442 2.13326 1.95590 2.19403 1.92594 1.83029 1.92567 1.93972 1.90197 1.93975 -0.07208 3.07607 -2.40428 0.74386 2.22583 -0.90921 2.06201 -0.89663 -2.01530 1.30925 -0.08591 -3.04455 -2.10946 0.80339 1.96753 -1.40281 0.08492 2.99777 -0.00086 3.14112 -1.04953 -3.13976 1.05329 1.58058 -2.58852 -0.52323 -1.56741 0.54668 2.61196 1.66382 -2.50496 -0.45860 -1.47125 0.64316 2.68952 0.06728 -3.07612 3.02708 -0.11632 -0.06415 3.07656 -2.97715 0.16355 -0.00159 3.14082 -3.14152 0.00088 -3.13677 0.00734 0.00286 -3.13621 3.13884 -0.00380 -0.00371 3.13683 3.01793 -1.22807 0.97344 0.91566 2.95285 -1.12882 -1.15496 0.88223 3.08374 3.06540 -1.17426 1.02281 0.95453 2.99806 -1.08806 -1.09469 0.94884 -3.13728 -0.00378 3.13947 3.13535 -0.00458 0.00280 -3.13984 -3.13774 0.00280 0.00096 -3.13962 3.14095 0.00038 -0.00302 3.13899 3.14020 -0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000021 0.008129 0.001851 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.836165e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 3 5 5 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 21 21 21 16 17 4 7 8 9 20 21 20 12 13 10 22 11 23 11 14 15 16 24 25 17 26 27 18 28 19 29 30 31 32 33 19 20 34 35 36 37 1.8894 1.889 1.5962 1.746 1.7587 1.7711 1.4044 1.48 1.2572 1.4827 1.4778 1.416 1.0182 1.4091 1.0189 1.4338 1.4005 1.4093 1.5375 1.1055 1.1028 1.5391 1.1059 1.1045 1.4235 1.0931 1.4101 1.0948 1.0997 1.1008 1.0993 1.1003 1.4189 1.4852 1.0942 1.1031 1.0992 1.1031 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 4 4 4 7 7 8 20 3 3 12 3 3 10 3 3 11 8 8 11 9 9 10 7 7 7 16 16 24 7 7 7 17 17 26 10 10 18 11 11 19 1 1 1 12 12 30 2 2 2 13 13 32 14 14 19 15 15 18 5 5 6 5 5 5 35 35 36 3 3 3 3 3 3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 7 8 9 8 9 9 21 12 13 13 10 22 22 11 23 23 11 14 14 10 15 15 16 24 25 24 25 25 17 26 27 26 27 27 18 28 28 19 29 29 12 30 31 30 31 31 13 32 33 32 33 33 19 20 20 18 34 34 6 18 18 35 36 37 36 37 37 108.9508 121.7667 118.6087 107.3501 110.0591 88.3518 115.1682 119.5066 121.4215 119.0715 114.4921 122.6089 122.0487 114.2691 122.1974 122.1651 111.2001 128.0092 120.7906 111.3937 128.0778 120.5285 110.598 108.9532 109.7962 110.0875 109.1688 108.1988 111.1579 109.3102 109.7928 109.632 109.7094 107.1507 118.5601 121.9105 119.5293 118.6742 120.7183 120.6074 109.1668 105.9486 105.7301 111.5197 112.6656 111.3955 109.0536 106.0886 105.7842 111.9745 112.5076 111.0167 120.5478 121.5159 117.9362 120.8981 120.8243 118.2776 122.2142 112.0736 125.7121 110.3497 104.8714 110.3325 111.138 108.9714 111.1388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 4 4 8 8 9 9 4 4 7 7 9 9 4 4 7 7 8 8 21 21 20 20 20 3 3 3 13 13 13 3 3 3 12 12 12 3 3 22 22 3 3 23 23 8 8 14 14 8 8 11 11 9 9 10 10 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 10 10 28 28 11 11 29 29 14 14 20 20 14 14 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 20 20 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 12 13 12 13 12 13 10 22 10 22 10 22 11 23 11 23 11 23 6 18 35 36 37 16 24 25 16 24 25 17 26 27 17 26 27 11 14 11 14 10 15 10 15 9 15 9 15 18 28 18 28 19 29 19 29 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 19 20 19 20 18 34 18 34 15 34 15 34 5 6 5 -3.9426 176.2944 -137.6077 42.6293 127.6888 -52.0742 118.1389 -51.4922 -115.445 74.9239 -4.9272 -174.5584 -120.8878 46.0164 112.7448 -80.351 4.8608 171.765 -0.0533 179.9708 -60.1013 -179.866 60.3772 90.4782 -148.3899 -30.0585 -89.7532 31.3787 149.7101 95.3968 -143.4484 -26.1784 -84.3672 36.7876 154.0576 3.8681 -176.235 173.5639 -6.5392 -3.6626 176.2726 -170.5715 9.3636 -0.1073 179.9519 -180.0128 0.0465 -179.7133 0.4227 0.1748 -179.6892 179.8555 -0.2055 -0.2146 179.7244 172.9141 -70.3579 55.7725 52.4569 169.1849 -64.6847 -66.1757 50.5523 176.6827 175.6727 -67.2291 58.6322 54.7067 171.8049 -62.3338 -62.7035 54.3947 -179.744 -0.2281 179.8701 179.6393 -0.2625 0.1614 -179.8975 -179.7776 0.1634 0.0606 -179.8819 179.9659 0.0233 -0.1704 179.8547 179.9254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.0264609999998 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4.035374 2.545939 7.127738 5.311887 4.699916 3.907863 3.426653 8.542095 6.905191 3.445812 2.183332 9.428927 6.852477 2.163710 1.094192 2.656077 5.014388 5.997709 4.995831 9.018823 8.694709 7.868105 6.132370 4.335841 2.528228 9.315595 9.479301 5.976850 7.773313 0.000000 13.303756 10.343515 8.732407 9.677593 2.131327 2.697680 9.790674 7.153548 8.208433 6.115457 6.848965 11.179081 9.540393 4.741815 6.434316 11.428990 10.151336 4.100373 5.122596 2.725867 1.103104 7.107369 8.933596 11.875301 11.527101 10.158356 8.487961 4.401588 7.277270 11.042749 11.204628 9.663834 11.210746 5.077120 0.000000 12.586198 9.874566 8.503467 9.497801 2.057575 3.786313 9.352440 6.790688 8.290454 6.003927 7.020223 10.688752 9.008158 4.629510 6.915232 10.739182 9.796202 4.454372 5.740665 3.318364 1.099224 6.533992 9.145459 11.372383 11.167989 9.453696 7.926628 3.940572 7.889177 10.372280 10.374194 9.497154 10.864793 5.964224 1.816498 0.000000 13.110466 9.421455 8.752864 9.920118 2.131138 2.700551 9.531667 7.152642 8.208209 6.115889 6.849364 10.959120 9.017929 4.743356 6.435762 11.231390 9.539075 4.101665 5.124050 2.727636 1.103139 7.130667 8.961679 11.526091 11.450539 9.544921 7.926493 4.405302 7.279679 11.000846 10.870348 9.129213 10.632678 5.078964 1.795817 1.816536 0.000000 0.3606630 0.0989477 0.0899655 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= 244 244 245 245 245 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 71362 LenC2= 11705 LenP2D= 35317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.64D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2116.29504647217 -2116.04360312151 0.251443350657 -2116.55572020270 -0.512117081189 -2116.72533784638 -0.169617643678 -2116.80554139710 -0.080203550724 -2116.81354066570 -0.007999268597 -2116.81460135229 -0.001060686589 -2116.81485647150 -0.000255119218 -2116.81488554208 -0.000029070580 -2116.81488918909 -0.000003647006 -2116.81497821547 -0.000089026379 -2116.81497752569 0.000000689782 -2116.81497890463 -0.000001378943 -2116.81497920098 -0.000000296350 -2116.81497924925 -0.000000048265 -2116.81497925161 -0.000000002368 -2116.81497925184 -0.000000000229 -2116.81497925186 -0.000000000015 -2116.81497925187 -0.000000000013 -2116.81497925 19 2.110230612486e+03 -9.227993885213e+03 2.884260720269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86189826e-01 7.36074222e-02 -2.11824046e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 17 15 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035507953 -0.005144752 -0.013352931 0.004790136 -0.032588260 0.020016413 0.024216304 -0.074634079 0.056622234 -0.046100827 0.095494936 -0.066282347 -0.015370628 -0.000978577 -0.012850917 0.053853935 0.003041358 0.045180282 -0.007113940 -0.010640036 -0.008752225 0.017763370 0.011925553 0.011763243 0.010601690 -0.009128898 -0.012664777 -0.001972278 -0.002862633 0.005166573 -0.003303510 -0.003781289 -0.003891788 -0.007578545 0.011399687 0.010351591 0.001842500 0.002966745 0.001751860 0.000546163 -0.002997179 -0.006481539 0.002424190 0.001441095 0.003922515 0.030506823 0.000912797 0.002416060 -0.003557887 0.025674586 -0.007055189 0.008615161 -0.003565245 -0.001291079 0.006952932 0.003925711 0.010067045 -0.045545134 0.002226214 -0.030329096 -0.002034924 -0.002048136 -0.004810233 -0.008499107 -0.001705051 0.004830200 -0.005526112 -0.002765035 -0.002012810 0.006093356 0.000171044 -0.004688511 0.004152629 -0.009305410 0.000049061 0.001408372 0.006954477 0.001359582 -0.004936997 0.005137233 0.000575456 0.000256157 -0.000184405 0.000985782 -0.001229315 0.002645707 0.004045379 -0.000390961 0.000008323 0.004792258 -0.001009829 0.001966812 0.002531067 -0.002262580 -0.002221726 -0.004549013 0.001405598 -0.001746566 -0.003476007 0.000443903 -0.001131392 -0.001514582 0.006705174 0.000269139 -0.001024366 0.004914768 -0.004139769 -0.003326885 0.004447364 -0.004592981 0.001927692 0.095494936 0.019117116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2116.85448291383 -2116.85452695954 -0.000044045710 -2116.85451696802 0.000009991517 -2116.85452872366 -0.000011755641 -2116.85456952354 -0.000040799883 -2116.85456996191 -0.000000438361 -2116.85456968733 0.000000274578 -2116.85457027704 -0.000000589709 -2116.85457033270 -0.000000055659 -2116.85457033359 -0.000000000895 -2116.85457033381 -0.000000000215 -2116.85457033382 -0.000000000016 -2116.85457033 12 2.109115983150e+03 -9.125414871676e+03 2.833592051217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699430 -100.693673 -76.520514 -18.806801 -18.756676 -18.755460 -14.055385 -14.052987 -14.050141 -10.027344 -9.978161 -9.974284 -9.971396 -9.968522 -9.965068 -9.962128 -9.951341 -9.930734 -9.927504 -9.926733 -9.920180 -9.178027 -9.172283 -7.003805 -6.998042 -6.990225 -6.989917 -6.984499 -6.984173 -6.490118 -4.706635 -4.706316 -4.705514 -1.005032 -0.941826 -0.926814 -0.892620 -0.866618 -0.842506 -0.789934 -0.785557 -0.773889 -0.710656 -0.701470 -0.694621 -0.664042 -0.654622 -0.615145 -0.600103 -0.593544 -0.579017 -0.552237 -0.527181 -0.507806 -0.497530 -0.482191 -0.467509 -0.461974 -0.449204 -0.434207 -0.431280 -0.423616 -0.422847 -0.415208 -0.410566 -0.399670 -0.393107 -0.387647 -0.384490 -0.372257 -0.369703 -0.360616 -0.356335 -0.354470 -0.348954 -0.341400 -0.332634 -0.312865 -0.305890 -0.293755 -0.272189 -0.267047 -0.263952 -0.263023 -0.257960 -0.256704 -0.254409 -0.235393 -0.228290 -0.222437 -0.200407 -0.083023 -0.053630 -0.046998 -0.033435 -0.028032 -0.003037 0.009068 0.017660 0.041201 0.049105 0.055635 0.062082 0.069731 0.073436 0.086692 0.090773 0.094042 0.097064 0.103326 0.116248 0.126872 0.132453 0.139363 0.149484 0.155793 0.159964 0.166031 0.170947 0.171827 0.179537 0.182805 0.188396 0.196103 0.199797 0.203866 0.213601 0.216720 0.223702 0.236285 0.240473 0.250823 0.254570 0.260021 0.267722 0.273453 0.280902 0.288557 0.292684 0.303853 0.308021 0.319965 0.320985 0.333253 0.337918 0.356290 0.359895 0.362861 0.368083 0.372749 0.375203 0.379935 0.388311 0.396418 0.401685 0.404754 0.412937 0.424462 0.432016 0.445287 0.450615 0.455292 0.480438 0.490700 0.506858 0.517737 0.522596 0.527965 0.549711 0.565676 0.580371 0.607083 0.611872 0.617744 0.625309 0.648092 0.662129 0.664228 0.678417 0.685305 0.694187 0.700784 0.705871 0.709403 0.715001 0.721683 0.742852 0.764817 0.789957 0.800381 0.812862 0.817710 0.823230 0.824663 0.837137 0.839651 0.845719 0.859608 0.875708 0.882120 0.898230 0.926991 0.933950 0.939901 0.950562 0.973978 0.988534 1.015584 1.027068 1.042733 1.050502 1.063878 1.067231 1.076007 1.084913 1.099693 1.125956 1.140533 1.156832 1.164237 1.188915 1.207391 1.223153 1.240724 1.318965 1.342536 1.402552 1.409815 1.477776 1.490622 1.588209 1.663611 1.742027 4.642101 4.671168 4.809854 5.894178 5.894767 5.899868 5.901780 5.911019 5.916878 6.309861 8.631374 8.665008 22.258547 22.440387 22.476299 22.481769 22.505958 22.559747 22.569170 22.590969 22.611490 22.648968 22.709568 22.766118 31.443773 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32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22404 0.97395 1.01241 1.08216 0.92807 1.78267 1.80235 1.80235 0.22925 0.22776 0.22783 0.66393 0.91385 0.91279 0.57966 0.96501 0.98292 0.74383 1.22404 0.97397 1.01239 1.08257 0.92759 1.80282 1.78647 1.79805 0.22772 0.22895 0.22812 0.91995 0.71236 0.85851 0.97153 0.64857 0.90155 0.74217 1.22743 0.95314 1.02792 1.00567 0.24124 1.82980 1.83114 1.82986 0.16536 0.16501 0.16586 0.56605 0.57868 0.55723 0.21296 0.24128 0.31836 1.13273 0.85902 0.96805 1.00176 1.17685 1.03791 1.09688 0.45882 0.39952 0.43918 1.13239 0.85930 0.94943 0.89640 1.12630 1.15604 1.13342 0.34616 0.36272 0.33539 1.13253 0.85916 0.97477 0.85805 1.11393 1.12808 1.13395 0.28162 0.41228 0.36246 1.15925 0.83118 0.79977 0.78793 0.92075 0.99700 1.13753 0.15046 0.25351 0.45818 1.15911 0.83119 0.79359 0.87722 0.97124 1.11463 1.03211 0.25570 0.47961 0.35753 1.15913 0.83116 0.79603 0.87769 0.97572 1.09874 1.03768 0.23697 0.41212 0.41958 1.17432 0.81400 0.75960 0.29960 0.85725 0.87933 0.85496 -0.11271 0.07067 -0.01095 1.17435 0.81402 0.76402 0.31412 0.83329 0.83860 0.90878 -0.11215 0.10664 -0.01359 1.17435 0.81426 0.73679 0.61289 0.76620 0.96575 0.89399 0.06377 0.18579 0.08355 1.17434 0.81422 0.73552 0.61130 0.97664 0.81494 0.83773 0.21110 0.10435 0.02720 1.17431 0.81401 0.74365 0.57754 0.88621 0.84283 0.90559 0.10162 0.20816 0.23402 1.17431 0.81413 0.74555 0.53003 0.89176 0.85516 0.89014 0.05249 0.22872 0.16898 1.17450 0.81409 0.73920 0.75646 0.69525 0.95683 0.92490 0.09950 0.24418 0.15904 1.17450 0.81410 0.73800 0.76054 0.97564 0.75321 0.84875 0.27703 0.12340 0.09488 1.17431 0.81396 0.75129 0.45141 0.87770 0.85056 0.89308 -0.11545 0.10146 -0.09974 1.17438 0.81405 0.75240 0.56434 0.92334 0.80659 0.87939 0.14335 0.16264 0.14676 1.17461 0.81383 0.80234 0.25400 0.90491 0.77127 0.77310 0.08586 0.14264 0.11739 1.17437 0.81432 0.75154 0.66928 0.76233 0.90475 0.96095 0.09109 0.17365 0.19685 0.48445 0.17554 0.48491 0.17995 0.51175 0.25616 0.50740 0.21564 0.51104 0.24348 0.51044 0.22172 0.50932 0.21518 0.51333 0.25049 0.50837 0.20002 0.51131 0.23204 0.51013 0.21056 0.51111 0.22434 0.50957 0.21897 0.50977 0.24745 0.51338 0.25734 0.50979 0.24771 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.054833 -0.048989 1.340825 -0.570719 -0.297548 -0.256824 -0.495566 -0.871920 -0.844833 0.413943 0.371921 -0.297332 -0.307362 -0.487930 -0.351272 -0.563953 -0.560036 0.301424 -0.367241 0.160044 -0.499137 0.340004 0.335147 0.232087 0.276956 0.245486 0.267836 0.275499 0.236187 0.291605 0.256648 0.279309 0.264558 0.271458 0.242784 0.229273 0.242501 0.00000 1.14693838e-01 -5.06869084e-01 -3.14645843e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2915 -1.2883 -0.0800 1.3233 -170.8905 -150.1254 -144.9186 -1.2635 -18.5441 23.2717 -15.5790 5.1861 10.3929 -1.2635 -18.5441 23.2717 363.2040 13.1231 -84.0131 135.4355 -44.0494 -30.8357 118.7687 30.6075 -12.1900 -11.2217 -12845.3356 -1690.2201 -2177.7919 291.9366 -1028.8993 426.4905 376.8131 -150.1033 386.1512 -2110.5508 -2379.8537 -653.8782 319.3996 -101.7441 117.9890 0 -2116.8545703 9.712E-9 3.834E-5 -11.5825991,3.8557268,7.7268723,-0.9394093,-13.787089,17.3019692 C01 [X(C12H16Cl2N3O3P1)] 0.1146938 -0.5068691 -0.0314646 @ -0.000054730 0.000023342 -0.000006374 0.000000017 -0.000033907 0.000003329 -0.000120298 0.000068482 -0.000000831 0.000082791 -0.000140909 0.000033920 -0.000010402 0.000026797 0.000016952 -0.000081822 -0.000001207 -0.000039518 0.000117595 0.000009403 -0.000085733 -0.000089634 0.000004236 -0.000006532 -0.000079763 0.000044899 0.000016792 0.000025224 -0.000004435 0.000019544 0.000069968 -0.000006646 -0.000014602 -0.000065195 0.000019431 0.000024200 -0.000006089 0.000014243 0.000068164 0.000016112 -0.000018899 0.000016007 -0.000021589 0.000015809 0.000015832 0.000065805 -0.000005451 0.000015022 -0.000012142 0.000023875 -0.000051234 -0.000064969 0.000022882 -0.000012082 0.000029738 -0.000029288 -0.000006350 0.000141594 -0.000049116 0.000007701 -0.000017151 0.000004750 0.000011053 0.000020689 0.000023100 -0.000034891 0.000025115 -0.000016407 0.000029613 0.000012659 0.000003316 -0.000004440 0.000005451 0.000008612 0.000011122 0.000001136 0.000028882 -0.000007894 0.000025620 -0.000019085 -0.000025115 0.000000494 -0.000000392 -0.000005378 0.000007120 -0.000007288 0.000003529 -0.000008051 -0.000004088 -0.000000611 0.000009328 0.000007879 -0.000005370 -0.000007752 -0.000015062 0.000001653 -0.000004527 -0.000001156 0.000021019 -0.000003839 -0.000002092 0.000006545 0.000000162 0.000005669 -0.000008480 -0.000006237 0.000003747 -0.000003901 -0.000002428 -0.000003928 -0.000002660 336.0264609999998 AuxInfo=1/0/N:21,19,15,16,17,12,13,14,18,11,10,20,1,2,9,8,7,6,4,5,3/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,21.4/rA:37ClClP4O1OO1NNNC3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s3;s3;s8;s9s10;s7;s7;s10;s11;s1s12;s2s13;s14;s15s18;s5s6s18;s5;s8;s9;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000254351 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H16Cl2N3O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.0264609999998 0 1 AuxInfo=1/0/N:21,19,15,16,17,12,13,14,18,11,10,20,1,2,9,8,7,6,4,5,3/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,21.4/rA:37ClClP4O1OO1NNNC3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s3;s3;s8;s9s10;s7;s7;s10;s11;s1s12;s2s13;s14;s15s18;s5s6s18;s5;s8;s9;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20285.inp" -scrdir="/scratch/" chk=000254351-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 000254351 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 35 35 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000430 0.000075 0.039443 0.013364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.664992e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2065.8522704895 266 604 266 91 91 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.0264609999998 AuxInfo=1/0/N:21,19,15,16,17,12,13,14,18,11,10,20,1,2,9,8,7,6,4,5,3/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,21.4/rA:37ClClP4O1OO1NNNC3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s3;s3;s8;s9s10;s7;s7;s10;s11;s1s12;s2s13;s14;s15s18;s5s6s18;s5;s8;s9;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.042867 0.000000 5.259919 5.309218 0.000000 4.904733 6.694415 1.596202 0.000000 11.270661 8.319828 6.781521 7.856301 0.000000 12.420996 8.595151 7.492009 8.616153 2.331340 0.000000 4.148111 4.150504 1.745995 2.721493 7.720119 8.500389 0.000000 6.308133 5.535323 1.758744 2.932052 5.164675 6.198884 2.823674 0.000000 6.771123 5.109138 1.771110 2.896898 6.353635 6.516983 2.882119 2.459843 0.000000 7.617063 5.643703 2.676386 3.911880 4.158823 4.868221 3.807832 1.415986 2.348451 0.000000 7.841180 5.402290 2.678439 3.893942 5.032085 5.110089 3.829703 2.351388 1.409119 1.433761 0.000000 2.800227 4.936851 2.792294 3.004183 9.119929 9.959706 1.482685 4.084997 4.070281 5.197978 5.187272 0.000000 4.940344 2.799184 2.814745 4.108448 7.421629 8.158668 1.477819 3.246587 3.396736 3.928074 3.998308 2.551795 0.000000 8.789232 6.373563 4.043382 5.198126 2.758508 3.711081 5.078337 2.531550 3.664204 1.400501 2.464317 6.481252 4.990088 0.000000 9.185031 5.946763 4.055819 5.180637 4.858111 4.302920 5.121015 3.675065 2.533997 2.468703 1.409277 6.474380 5.109137 2.866567 0.000000 1.889410 5.829354 3.568133 3.542297 9.386927 10.545442 2.483189 4.450531 5.154922 5.765047 6.093650 1.537495 3.352661 6.909227 7.461573 0.000000 5.770615 1.888980 3.653397 4.921255 8.082741 8.419107 2.488943 4.317595 3.588583 4.641966 4.261905 3.310265 1.539133 5.697556 5.077623 4.466553 0.000000 10.009025 6.830353 5.055715 6.218116 2.397083 2.442576 6.106512 3.783859 4.212530 2.427713 2.815037 7.549062 5.910608 1.423456 2.461042 8.142096 6.321407 0.000000 10.176767 6.633902 5.054657 6.204585 3.701161 2.893191 6.118179 4.217828 3.773238 2.814203 2.425200 7.539769 5.955663 2.468340 1.410124 8.373565 6.049587 1.418923 0.000000 11.299695 7.895144 6.472363 7.599890 1.404397 1.257155 7.477839 5.064186 5.697741 3.803244 4.299295 8.923934 7.182933 2.538204 3.797427 9.416014 7.612208 1.485242 2.488757 0.000000 12.638755 9.533730 8.253326 9.302040 1.479959 2.717994 9.161925 6.614023 7.820598 5.638652 6.480873 10.555406 8.803093 4.238230 6.187732 10.762618 9.448574 3.754185 4.920521 2.435250 0.000000 6.225609 6.061797 2.461724 3.322137 5.147298 6.529345 3.281440 1.018224 3.461953 2.138210 3.308928 4.369663 3.684884 2.831134 4.562987 4.377993 4.962464 4.224151 4.913071 5.319910 6.522646 0.000000 7.051010 5.381662 2.469451 3.241160 7.162541 7.072552 3.382925 3.457981 1.018925 3.304745 2.133668 4.350327 3.946754 4.551982 2.835977 5.605563 3.803525 4.907180 4.214407 6.378459 8.607922 4.445164 0.000000 2.905834 4.477269 3.661654 4.014509 9.784996 10.520986 2.117870 4.921823 4.651335 5.913887 5.780791 1.105544 2.647324 7.178584 6.968701 2.180299 3.002574 8.163215 8.066464 9.534417 11.209208 5.260679 4.808069 0.000000 3.019660 5.735755 2.834369 2.537443 9.530922 10.260047 2.126519 4.401855 4.033654 5.468354 5.296304 1.102807 3.418529 6.819721 6.553169 2.166462 3.967337 7.834333 7.714282 9.256812 10.990848 4.764832 4.130420 1.788844 0.000000 4.508420 2.917445 3.659379 4.773789 8.027039 8.942296 2.118481 3.981776 4.471477 4.797937 5.039899 2.678847 1.105937 5.749582 6.157982 3.082000 2.176194 6.746446 6.917545 7.931030 9.350729 4.185338 5.024059 2.580820 3.727296 0.000000 5.771354 2.993094 2.854787 4.338268 6.363209 7.176783 2.123518 2.665522 3.254386 3.154496 3.459424 3.434828 1.104511 4.044118 4.522727 4.037311 2.176126 4.974968 5.170537 6.176794 7.724262 3.079105 3.997413 3.705937 4.238698 1.778611 0.000000 8.906377 6.867704 4.563990 5.625654 2.391227 4.013085 5.495944 2.856450 4.533570 2.185124 3.467006 6.833549 5.385551 1.093117 3.959459 7.028436 6.290184 2.180583 3.452967 2.756672 3.788704 2.756524 5.478915 7.572903 7.247821 5.983619 4.393436 0.000000 9.561473 6.142617 4.562939 5.575906 5.835100 4.966621 5.543896 4.533340 2.842549 3.465367 2.181964 6.798935 5.560374 3.961378 1.094817 7.940215 5.252812 3.454607 2.181551 4.669799 7.098701 5.481333 2.744789 7.195689 6.776211 6.643662 5.135776 5.054250 0.000000 2.433291 6.594219 3.379739 3.037263 9.073624 10.330212 2.842911 4.143187 5.110640 5.529539 5.979271 2.193971 3.921875 6.633885 7.382246 1.099653 5.151637 7.923542 8.238315 9.168901 10.436636 3.939086 5.625027 3.097783 2.466005 3.821715 4.402221 6.684112 7.926911 0.000000 2.430893 5.448250 4.001058 4.304831 9.136840 10.411932 2.745701 4.522656 5.526285 5.808006 6.290090 2.209057 3.143735 6.818864 7.635372 1.100765 4.386857 8.077313 8.425246 9.264390 10.457442 4.330220 6.089225 2.586492 3.103127 2.569416 3.721072 6.832095 8.194740 1.817714 0.000000 6.505326 2.434703 3.483168 4.800879 7.663586 7.749272 2.832123 4.150478 2.904563 4.194539 3.529117 3.841664 2.200862 5.257983 4.176120 5.123583 1.099345 5.699934 5.233698 7.030504 9.042877 4.960019 2.989469 3.705793 4.275481 3.101383 2.506498 6.004354 4.230721 5.659087 5.177928 0.000000 5.342509 2.430988 4.118549 5.122349 9.143505 9.455156 2.773627 5.092332 4.182594 5.546662 5.080692 3.094661 2.208218 6.688049 5.910657 4.352476 1.100319 7.330756 6.987214 8.657767 10.524777 5.715739 4.204507 2.476119 3.658123 2.563756 3.109747 7.285008 5.962934 5.164106 4.396064 1.812983 0.000000 11.216452 7.293567 6.092832 7.209939 4.035375 2.545939 7.127739 5.311888 4.699916 3.907863 3.426653 8.542095 6.905190 3.445812 2.183332 9.428927 6.852478 2.163711 1.094192 2.656077 5.014388 5.997710 4.995831 9.018824 8.694709 7.868106 6.132371 4.335841 2.528229 9.315595 9.479302 5.976851 7.773313 0.000000 13.303755 10.343515 8.732406 9.677593 2.131327 2.697680 9.790674 7.153547 8.208433 6.115457 6.848964 11.179081 9.540392 4.741815 6.434315 11.428989 10.151336 4.100373 5.122596 2.725868 1.103104 7.107369 8.933595 11.875301 11.527101 10.158357 8.487962 4.401587 7.277270 11.042748 11.204628 9.663835 11.210746 5.077119 0.000000 12.586197 9.874565 8.503467 9.497801 2.057574 3.786313 9.352440 6.790687 8.290454 6.003927 7.020222 10.688751 9.008158 4.629510 6.915231 10.739181 9.796202 4.454372 5.740665 3.318364 1.099224 6.533992 9.145458 11.372383 11.167989 9.453696 7.926628 3.940572 7.889177 10.372279 10.374194 9.497154 10.864792 5.964223 1.816498 0.000000 13.110466 9.421455 8.752864 9.920118 2.131138 2.700552 9.531667 7.152642 8.208209 6.115889 6.849364 10.959120 9.017929 4.743356 6.435762 11.231390 9.539075 4.101665 5.124051 2.727637 1.103140 7.130667 8.961680 11.526091 11.450539 9.544921 7.926494 4.405301 7.279679 11.000846 10.870348 9.129214 10.632678 5.078964 1.795817 1.816536 0.000000 C12H16Cl2N3O3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.0264609999998 AuxInfo=1/0/N:21,19,15,16,17,12,13,14,18,11,10,20,1,2,9,8,7,6,4,5,3/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,21.4/rA:37ClClP4O1OO1NNNC3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s3;s3;s8;s9s10;s7;s7;s10;s11;s1s12;s2s13;s14;s15s18;s5s6s18;s5;s8;s9;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3606630 0.0989477 0.0899655 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= 14535 NPrTT= 71362 LenC2= 11705 LenP2D= 35317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.64D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2116.32262416746 -2115.80818289238 0.514441275081 -2116.51196859321 -0.703785700828 -2116.72491858560 -0.212949992389 -2116.82637398298 -0.101455397388 -2116.84986391444 -0.023489931457 -2116.85367572742 -0.003811812979 -2116.85453406379 -0.000858336368 -2116.85464248823 -0.000108424443 -2116.85464796199 -0.000005473756 -2116.85464426721 0.000003694776 -2116.85463960464 0.000004662567 -2116.85464541315 -0.000005808507 -2116.85464534179 0.000000071359 -2116.85464543907 -0.000000097279 -2116.85464544301 -0.000000003944 -2116.85464544349 -0.000000000480 -2116.85464544352 -0.000000000024 -2116.85464544350 0.000000000013 -2116.85464544 19 2.109115767062e+03 -9.125414465800e+03 2.833591782805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061425. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 6.01D+02 1.41D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 2.07D+02 3.52D+00. 111 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 7.58D-01 7.04D-02. 111 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.21D-04 1.65D-03. 90 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 9.64D-08 2.61D-05. 11 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.05D-11 2.89D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.37D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 548 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.562 -21.860 161.320 15.243 10.332 167.499 517.819 -67.831 286.183 36.464 30.314 328.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3346.900S 2018-02-14T10:30:32.000+01:00 -100.69942 -100.69367 -76.52052 -18.80681 -18.75668 -18.75547 -14.05540 -14.05300 -14.05013 -10.02735 -9.97817 -9.97430 -9.97139 -9.96851 -9.96506 -9.96212 -9.95134 -9.93074 -9.92751 -9.92675 -9.92019 -9.17802 -9.17228 -7.00380 -6.99804 -6.99021 -6.98991 -6.98449 -6.98417 -6.49012 -4.70664 -4.70632 -4.70552 -1.00504 -0.94183 -0.92682 -0.89262 -0.86661 -0.84251 -0.78994 -0.78555 -0.77388 -0.71066 -0.70146 -0.69462 -0.66404 -0.65463 -0.61515 -0.60010 -0.59354 -0.57902 -0.55223 -0.52719 -0.50781 -0.49753 -0.48220 -0.46750 -0.46198 -0.44921 -0.43420 -0.43128 -0.42362 -0.42285 -0.41521 -0.41057 -0.39968 -0.39311 -0.38765 -0.38449 -0.37226 -0.36970 -0.36062 -0.35633 -0.35448 -0.34895 -0.34140 -0.33264 -0.31287 -0.30590 -0.29377 -0.27219 -0.26705 -0.26395 -0.26303 -0.25796 -0.25671 -0.25441 -0.23539 -0.22830 -0.22244 -0.20042 -0.08303 -0.05363 -0.04700 -0.03344 -0.02803 -0.00305 0.00906 0.01764 0.04119 0.04907 0.05566 0.06206 0.06973 0.07343 0.08668 0.09077 0.09403 0.09705 0.10333 0.11626 0.12687 0.13246 0.13936 0.14948 0.15579 0.15996 0.16603 0.17094 0.17181 0.17954 0.18280 0.18839 0.19610 0.19978 0.20387 0.21359 0.21673 0.22370 0.23627 0.24047 0.25081 0.25456 0.25999 0.26767 0.27344 0.28092 0.28852 0.29265 0.30384 0.30802 0.31994 0.32098 0.33324 0.33789 0.35628 0.35987 0.36282 0.36805 0.37276 0.37519 0.37992 0.38830 0.39640 0.40169 0.40476 0.41292 0.42448 0.43200 0.44528 0.45057 0.45525 0.48043 0.49066 0.50691 0.51772 0.52261 0.52794 0.54972 0.56570 0.58038 0.60706 0.61189 0.61774 0.62527 0.64810 0.66214 0.66418 0.67840 0.68529 0.69415 0.70078 0.70588 0.70939 0.71500 0.72168 0.74287 0.76481 0.78994 0.80038 0.81286 0.81770 0.82324 0.82466 0.83710 0.83965 0.84573 0.85962 0.87569 0.88212 0.89821 0.92697 0.93397 0.93990 0.95056 0.97398 0.98855 1.01557 1.02706 1.04272 1.05051 1.06384 1.06723 1.07600 1.08488 1.09968 1.12597 1.14054 1.15680 1.16419 1.18891 1.20739 1.22316 1.24067 1.31896 1.34254 1.40257 1.40975 1.47776 1.49057 1.58821 1.66362 1.74200 4.64210 4.67116 4.80984 5.89417 5.89478 5.89986 5.90178 5.91103 5.91689 6.30985 8.63139 8.66502 22.25854 22.44039 22.47631 22.48176 22.50596 22.55974 22.56917 22.59096 22.61149 22.64896 22.70955 22.76610 31.44378 31.50268 31.51177 41.49765 41.51003 41.55661 166.68221 217.50178 217.54029 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.054851 -0.049025 1.340184 -0.570577 -0.297540 -0.256839 -0.495395 -0.871707 -0.844743 0.413845 0.371952 -0.297569 -0.307101 -0.487723 -0.351245 -0.563771 -0.560137 0.301470 -0.367270 0.160027 -0.499140 0.340015 0.335141 0.232095 0.277003 0.245425 0.267743 0.275434 0.236188 0.291565 0.256623 0.279316 0.264595 0.271446 0.242776 0.229286 0.242503 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl P O O O N N N C C C C C C C C C C C C -0.054851 -0.049025 1.340184 -0.570577 -0.297540 -0.256839 -0.495395 -0.531693 -0.509601 0.413845 0.371952 0.211529 0.206068 -0.212289 -0.115058 -0.015584 -0.016225 0.301470 -0.095823 0.160027 0.215426 0.00000 -1.68949999e-01 2.07628181e-01 -4.46775792e-01 3.17562092e+02 -2.18601063e+01 1.61320084e+02 1.52428174e+01 1.03319456e+01 1.67498654e+02 -5.3992 -2.7618 -0.0026 -0.0024 -0.0012 4.0808 17.4582 23.8931 33.8138 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4485 23.8752 33.7237 38.2756 59.2748 72.7949 84.7776 88.6230 97.0799 99.1234 106.4220 121.4461 168.8531 189.1731 201.0686 213.7404 218.5800 223.7786 241.4789 280.4467 298.7018 303.0115 331.0230 343.2433 389.5487 392.8894 435.9476 459.0883 482.4528 498.7725 514.9392 521.5184 575.1823 608.5435 641.4887 665.4099 693.2283 707.6786 715.7570 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