Gaussian 09 GINC-KIMIK2031 CBGUSER 000298087 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 215.5721999999999 0 1 AuxInfo=1/0/N:11,9,10,7,8,15,14,12,13,6,1,4,5,2,3/E:(2,3)(4,5)/CRV:8.3,9.3,14.1,15.1/rA:30ClO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s2s5s6;s3s4s5;s5;s1s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7102.inp" -scrdir="/scratch/" chk=000298087.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 000298087 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 15 12 13 6 13 26 12 13 14 7 8 12 9 16 17 10 18 19 11 20 21 11 22 23 24 25 15 27 28 29 30 1.7871 1.203 1.2082 1.4936 1.4011 1.0085 1.4223 1.4481 1.4803 1.5377 1.5379 1.5679 1.5329 1.1077 1.1116 1.5328 1.1116 1.1078 1.5337 1.107 1.1078 1.5337 1.1079 1.1069 1.1079 1.1066 1.53 1.1184 1.1164 1.1056 1.1109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 13 12 12 13 4 4 4 7 7 8 6 6 6 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 8 8 8 11 11 22 9 9 9 10 10 24 2 2 5 3 3 4 5 5 5 15 15 27 1 1 1 14 14 29 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 26 26 13 14 14 7 8 12 8 12 12 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 5 6 6 4 5 5 15 27 28 27 28 28 14 29 30 29 30 30 113.5233 122.1723 124.2674 112.2367 124.8896 122.8703 111.5521 111.7528 101.6569 112.5377 109.4703 109.2949 111.9012 110.454 108.5851 109.973 109.7953 105.9471 111.8981 108.6112 110.463 109.7715 110.0018 105.9078 111.5031 110.0933 109.4034 110.0597 109.9017 105.7154 111.4896 109.3988 110.1194 109.9024 110.0622 105.7044 111.2664 109.8208 109.9569 109.8187 109.9568 105.8803 124.9007 128.5806 106.5168 127.7044 126.2382 106.0505 110.3063 108.4198 109.1814 111.0464 110.3285 107.4818 107.7003 108.1122 108.1993 112.5085 111.654 108.5199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 13 13 13 26 26 26 6 6 26 26 13 13 14 14 12 12 14 14 12 12 12 13 13 13 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 4 4 7 7 8 8 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 5 5 5 27 27 27 28 28 28 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 7 8 12 7 8 12 3 5 3 5 2 6 2 6 3 4 3 4 15 27 28 15 27 28 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 2 5 2 5 2 5 11 20 21 11 20 21 11 20 21 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 10 24 25 9 24 25 9 24 25 9 24 25 1 29 30 1 29 30 1 29 30 117.5501 -115.4873 0.9728 -64.5751 62.3875 178.8477 -179.4227 -0.3425 2.754 -178.1658 -179.329 1.1428 0.0166 -179.5116 178.5544 -0.5434 -0.8065 -179.9043 -114.828 6.964 123.7778 64.4508 -173.7572 -56.9434 74.7476 -48.1311 -163.9025 -51.7872 -174.6659 69.5628 -173.5338 63.5875 -52.1839 -74.6213 164.0429 48.2987 51.8057 -69.5301 174.7258 173.6519 52.3161 -63.428 179.2697 -1.2253 61.1854 -119.3095 -62.4912 117.0139 53.7488 -68.7087 175.5295 176.9 54.4425 -61.3193 -66.9001 170.6424 54.8806 -53.776 -175.5457 68.6937 66.8877 -54.882 -170.6427 -176.9572 61.2731 -54.4875 -55.9512 65.8528 -178.0228 66.5256 -171.6704 -55.546 -177.4431 -55.6391 60.4853 55.9641 -65.8411 178.0357 177.4418 55.6366 -60.4866 -66.5384 171.6564 55.5333 177.5087 58.4645 -63.8423 57.2844 -61.7598 175.9334 -61.7812 179.1745 56.8677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 7031 LenP2D= 23455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.46D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00370 0.00470 0.00490 0.00504 0.00593 0.00764 0.01003 0.01276 0.01845 0.02003 0.02969 0.03637 0.03889 0.04077 0.04319 0.04392 0.04518 0.04755 0.04803 0.05082 0.05275 0.05459 0.05528 0.05830 0.05900 0.06248 0.06457 0.07586 0.08056 0.08138 0.08166 0.08179 0.08206 0.08295 0.09045 0.10660 0.11929 0.12056 0.12313 0.12375 0.14750 0.15783 0.15865 0.16320 0.16630 0.20276 0.20905 0.22043 0.22935 0.24497 0.24991 0.25751 0.26166 0.26640 0.27262 0.27543 0.27942 0.28851 0.29020 0.29470 0.30636 0.31773 0.32018 0.32413 0.32438 0.32557 0.32773 0.32830 0.32831 0.32835 0.32861 0.32898 0.32923 0.32982 0.33060 0.33440 0.35857 0.36709 0.40497 0.44074 0.46599 0.81747 1.01819 RFO step: Lambda=-3.10607319D-06. 1 2 3 0.00208171 0.00000290 0.00000000 0.00000690 0.00000666 0.00000666 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.56290 2.37379 2.37158 2.80054 2.61496 1.92299 2.64751 2.72490 2.77525 2.94070 2.94551 2.92548 2.92264 2.09040 2.09194 2.92099 2.09210 2.09033 2.92343 2.09829 2.09053 2.92294 2.09036 2.09799 2.09574 2.09078 2.90506 2.08462 2.08471 2.07765 2.07675 1.99034 2.17486 2.11788 1.95448 2.18453 2.14393 1.96383 1.95890 1.76374 1.92839 1.93196 1.91074 1.95440 1.90720 1.87338 1.93280 1.91925 1.87414 1.95454 1.87377 1.90500 1.92073 1.93281 1.87433 1.94723 1.91903 1.90501 1.91152 1.92562 1.85310 1.94453 1.90599 1.91833 1.92589 1.91267 1.85428 1.93990 1.90527 1.92223 1.90482 1.92397 1.86598 2.20351 2.20744 1.87205 2.25778 2.18188 1.84352 1.93091 1.88465 1.89225 1.92422 1.91923 1.91194 1.89564 1.85046 1.85033 1.95766 1.95412 1.94853 2.09200 -2.00305 0.03105 -1.06507 1.12306 -3.12603 3.12618 -0.01766 -0.00049 3.13886 -3.13551 0.02512 0.02965 -3.09290 3.13366 -0.00581 -0.03086 3.11285 -1.66186 0.44534 2.51545 1.50575 -2.67024 -0.60013 1.26192 -0.88613 -2.91328 -0.94273 -3.09078 1.16526 -3.06229 1.07284 -0.95431 -1.26124 2.91180 0.88536 0.94617 -1.16398 3.09276 3.07825 0.96810 -1.05834 3.12833 -0.03236 1.04436 -2.11633 -1.08558 2.03691 0.96088 -1.16354 3.09350 3.09439 0.96997 -1.05618 -1.12030 3.03847 1.01232 -0.96544 -3.09729 1.15816 1.11730 -1.01455 -3.04229 -3.09621 1.05512 -0.97262 -0.96333 1.13869 -3.10080 1.16544 -3.01573 -0.97204 -3.08404 -0.98202 1.06167 0.96517 -1.13711 3.10164 3.08549 0.98321 -1.06122 -1.16170 3.01920 0.97477 3.13361 1.09412 -1.11232 1.05011 -0.98937 3.08737 -1.05984 -3.09932 0.97741 -0.00021 0.00006 -0.00005 0.00010 0.00005 -0.00002 0.00009 -0.00018 -0.00019 0.00007 -0.00001 -0.00011 -0.00005 -0.00001 -0.00001 -0.00007 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00004 -0.00013 0.00001 0.00020 0.00001 0.00005 -0.00005 0.00008 -0.00002 -0.00006 -0.00006 0.00009 -0.00002 -0.00001 0.00011 -0.00011 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00010 -0.00006 -0.00004 0.00018 -0.00015 0.00003 -0.00003 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-0.00008 0.00001 -0.00013 -0.00011 -0.00001 0.00012 0.00035 0.00004 0.00040 0.00063 0.00032 0.00028 0.00051 0.00020 -0.00226 0.00234 -0.00254 0.00205 -0.00245 0.00215 -0.00021 -0.00029 -0.00033 -0.00022 -0.00030 -0.00034 -0.00006 -0.00013 -0.00017 -0.00062 -0.00066 -0.00055 -0.00060 -0.00065 -0.00053 -0.00069 -0.00074 -0.00062 0.00011 0.00016 0.00021 0.00008 0.00013 0.00018 0.00020 0.00026 0.00030 0.00040 0.00033 0.00030 0.00038 0.00031 0.00028 0.00039 0.00032 0.00029 -0.00002 -0.00029 0.00046 0.00005 -0.00022 0.00054 0.00018 -0.00009 0.00067 3.56145 2.37398 2.37188 2.80059 2.61491 1.92297 2.64770 2.72453 2.77529 2.94097 2.94549 2.92509 2.92257 2.09034 2.09192 2.92088 2.09209 2.09037 2.92341 2.09826 2.09052 2.92298 2.09034 2.09800 2.09576 2.09076 2.90520 2.08468 2.08478 2.07768 2.07675 1.99042 2.17513 2.11748 1.95438 2.18401 2.14451 1.96418 1.95874 1.76361 1.92830 1.93184 1.91087 1.95446 1.90718 1.87312 1.93277 1.91945 1.87419 1.95425 1.87403 1.90524 1.92055 1.93278 1.87436 1.94720 1.91897 1.90499 1.91163 1.92556 1.85318 1.94452 1.90595 1.91830 1.92596 1.91275 1.85422 1.93984 1.90534 1.92220 1.90486 1.92394 1.86601 2.20336 2.20747 1.87225 2.25756 2.18208 1.84355 1.93066 1.88449 1.89234 1.92468 1.91963 1.91139 1.89596 1.85093 1.85081 1.95679 1.95360 1.94880 2.09068 -2.00434 0.02978 -1.06993 1.11823 -3.13083 3.12510 -0.01792 0.00183 -3.14119 -3.13366 0.02239 0.03301 -3.09412 3.13637 -0.00388 -0.02965 3.11329 -1.66622 0.44129 2.51070 1.50307 -2.67261 -0.60320 1.26182 -0.88621 -2.91327 -0.94283 -3.09086 1.16527 -3.06242 1.07273 -0.95432 -1.26112 2.91214 0.88540 0.94657 -1.16336 3.09308 3.07853 0.96861 -1.05814 3.12607 -0.03003 1.04182 -2.11428 -1.08803 2.03906 0.96067 -1.16383 3.09317 3.09417 0.96967 -1.05652 -1.12035 3.03834 1.01214 -0.96605 -3.09795 1.15761 1.11670 -1.01520 -3.04282 -3.09690 1.05438 -0.97324 -0.96322 1.13885 -3.10059 1.16552 -3.01560 -0.97186 -3.08383 -0.98176 1.06198 0.96557 -1.13678 3.10194 3.08588 0.98352 -1.06094 -1.16131 3.01953 0.97506 3.13358 1.09383 -1.11186 1.05016 -0.98959 3.08790 -1.05966 -3.09941 0.97808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000060 0.008396 0.002081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.080776e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 15 12 13 6 13 26 12 13 14 7 8 12 9 16 17 10 18 19 11 20 21 11 22 23 24 25 15 27 28 29 30 1.8854 1.2562 1.255 1.482 1.3838 1.0176 1.401 1.442 1.4686 1.5561 1.5587 1.5481 1.5466 1.1062 1.107 1.5457 1.1071 1.1062 1.547 1.1104 1.1063 1.5468 1.1062 1.1102 1.109 1.1064 1.5373 1.1031 1.1032 1.0994 1.099 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 13 12 12 13 4 4 4 7 7 8 6 6 6 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 8 8 8 11 11 22 9 9 9 10 10 24 2 2 5 3 3 4 5 5 5 15 15 27 1 1 1 14 14 29 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 26 26 13 14 14 7 8 12 8 12 12 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 5 6 6 4 5 5 15 27 28 27 28 28 14 29 30 29 30 30 114.0384 124.6102 121.3454 111.9832 125.1641 122.8383 112.5191 112.2366 101.0547 110.4887 110.6933 109.4771 111.9791 109.2746 107.337 110.7414 109.9648 107.3803 111.9868 107.3589 109.1487 110.0499 110.7418 107.3911 111.5679 109.9526 109.1493 109.522 110.33 106.1749 111.4135 109.2054 109.9123 110.3456 109.588 106.2427 111.1482 109.164 110.1358 109.1384 110.2355 106.913 126.2521 126.4773 107.2607 129.3614 125.0125 105.626 110.633 107.9827 108.4179 110.2497 109.9639 109.5459 108.6123 106.0238 106.016 112.1657 111.9628 111.6426 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 13 13 13 26 26 26 6 6 26 26 13 13 14 14 12 12 14 14 12 12 12 13 13 13 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 4 4 7 7 8 8 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 5 5 5 27 27 27 28 28 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 6 6 6 6 6 6 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 7 8 12 7 8 12 3 5 3 5 2 6 2 6 3 4 3 4 15 27 28 15 27 28 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 2 5 2 5 2 5 11 20 21 11 20 21 11 20 21 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 10 24 25 9 24 25 9 24 25 9 24 25 1 29 30 1 29 30 1 29 119.863 -114.7664 1.7789 -61.0243 64.3463 -179.1083 179.1167 -1.0118 -0.0282 -180.1567 -179.6517 1.4395 1.6988 -177.21 179.5458 -0.3329 -1.7682 178.3531 -95.2174 25.5161 144.1246 86.273 -152.9934 -34.3849 72.3029 -50.7714 -166.9185 -54.0142 -177.0885 66.7644 -175.4565 61.4693 -54.6779 -72.2635 166.8337 50.7273 54.2114 -66.6914 177.2022 176.3708 55.468 -60.6384 179.2401 -1.8543 59.8376 -121.2568 -62.1993 116.7063 55.0545 -66.6659 177.2443 177.2955 55.5751 -60.5148 -64.1883 174.0913 58.0014 -55.3154 -177.4616 66.3575 64.0166 -58.1295 -174.3105 -177.4 60.4539 -55.727 -55.1945 65.2424 -177.6629 66.7746 -172.7886 -55.6938 -176.7023 -56.2654 60.8293 55.3004 -65.1516 177.7112 176.7858 56.3338 -60.8034 -66.5606 172.9874 55.8502 179.5424 62.6887 -63.7315 60.1668 -56.6869 176.893 -60.7245 -177.5782 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 215.5721999999999 AuxInfo=1/0/N:11,9,10,7,8,15,14,12,13,6,1,4,5,2,3/E:(2,3)(4,5)/CRV:8.3,9.3,14.1,15.1/rA:30ClO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s2s5s6;s3s4s5;s5;s1s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.195317 0.000000 4.701249 4.640613 0.000000 6.060008 3.555175 2.343879 0.000000 4.030045 2.329811 2.371785 2.276424 0.000000 6.337627 2.501638 3.590858 1.493600 2.397761 0.000000 7.019361 3.112022 4.579083 2.506520 3.474318 1.537677 0.000000 7.432425 3.117440 4.571961 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-11.2209 28.7555 -6.1268 1.6216 -1.5098 -5371.3701 -767.3266 -470.0662 76.8232 75.9467 -0.4220 23.6298 29.1272 16.4683 -950.6369 -882.0206 -193.7989 -4.4935 17.0574 18.7743 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 0 215.5721999999999 AuxInfo=1/0/N:11,9,10,7,8,15,14,12,13,6,1,4,5,2,3/E:(2,3)(4,5)/CRV:8.3,9.3,14.1,15.1/rA:30ClO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s2s5s6;s3s4s5;s5;s1s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.126023 0.000000 4.974587 4.710794 0.000000 6.203726 3.567245 2.385914 0.000000 4.129195 2.371098 2.393908 2.251440 0.000000 6.386673 2.507337 3.625846 1.481980 2.376240 0.000000 7.100245 3.123232 4.665899 2.526730 3.499865 1.556150 0.000000 7.469305 3.117228 4.615926 2.524701 3.447382 1.558695 2.559127 0.000000 8.535129 4.559626 5.447828 3.168795 4.775894 2.571983 1.546597 2.985527 0.000000 8.841992 4.556194 5.402294 3.165217 4.736211 2.573488 2.988176 1.545723 2.551918 0.000000 9.358345 4.912071 6.147199 3.772559 5.381427 3.008565 2.558177 2.554895 1.547011 1.546754 0.000000 5.054800 1.256155 3.554141 2.339380 1.401003 1.548098 2.553580 2.536785 3.935552 3.924471 4.411839 0.000000 5.003826 3.567158 1.254987 1.383775 1.441954 2.404541 3.528588 3.486015 4.447661 4.411726 5.109893 2.356797 0.000000 2.787139 2.995672 2.965757 3.661076 1.468599 3.807349 4.843758 4.756937 6.199134 6.130152 6.812498 2.547454 2.555913 0.000000 1.885405 3.727517 3.542604 4.426791 2.472076 4.615252 5.268161 5.836374 6.673246 7.127515 7.556871 3.408482 3.332810 1.537290 0.000000 6.632822 3.412071 4.449266 2.711262 3.450220 2.186714 1.106192 3.514679 2.197137 3.990836 3.521169 2.799257 3.443448 4.670753 4.781912 0.000000 7.264424 2.807169 5.498568 3.439354 3.926147 2.161887 1.107009 2.818483 2.187829 3.391288 2.839936 2.713709 4.298046 5.125363 5.532745 1.783456 0.000000 7.635981 2.801596 5.455996 3.438420 3.879412 2.164456 2.818750 1.107089 3.387363 2.188212 2.836014 2.698733 4.263164 5.042552 6.090942 3.821139 2.625520 0.000000 7.284952 3.399148 4.356861 2.705743 3.355142 2.187289 3.513112 1.106157 3.988678 2.196344 3.518631 2.769292 3.365690 4.512392 5.791443 4.346734 3.819130 1.783616 0.000000 8.612834 5.155564 5.013661 2.915346 4.854647 2.875457 2.190183 3.420391 1.110367 2.848974 2.184994 4.307970 4.204286 6.290361 6.732178 2.511659 3.104572 4.088619 4.247122 0.000000 9.132201 5.192709 6.333007 4.153556 5.610398 3.520899 2.176755 3.984172 1.106262 3.513146 2.192311 4.723339 5.358043 6.976100 7.278201 2.528598 2.500970 4.204128 5.031544 1.772315 0.000000 9.618209 5.188514 6.265784 4.148749 5.553000 3.523167 3.987867 2.176646 3.513276 1.106169 2.192215 4.708204 5.307009 6.871641 7.980112 5.034616 4.210127 2.503159 2.528204 3.858927 4.357092 0.000000 8.929949 5.148992 4.957424 2.907232 4.809284 2.873253 3.419023 2.188777 2.848005 1.110207 2.185502 4.293515 4.159987 6.214398 7.203485 4.244703 4.088765 3.104392 2.511078 2.696468 3.858813 1.772899 0.000000 9.578521 4.794950 6.862363 4.483705 5.743707 3.415350 2.837712 2.832922 2.179354 2.178796 1.109020 4.580344 5.731603 7.098957 7.834508 3.849421 2.670461 2.664208 3.844819 3.094508 2.497087 2.497078 3.094695 0.000000 10.365092 6.015840 6.866870 4.555728 6.359636 4.013118 3.516465 3.514634 2.189925 2.190974 1.106391 5.471911 5.931984 7.810974 8.541721 4.361792 3.850471 3.847754 4.361390 2.496788 2.539899 2.541191 2.500029 1.779873 0.000000 7.047491 4.536073 2.710942 1.017602 3.224036 2.223716 2.942023 2.959453 3.087325 3.101482 3.660355 3.333046 2.101275 4.579229 5.280029 3.128086 3.970962 3.984527 3.154775 2.512625 4.067622 4.085469 2.527488 4.559152 4.229109 0.000000 2.962860 2.659352 3.961273 4.303136 2.091415 4.114663 5.155539 4.831795 6.570069 6.318911 7.029262 2.662199 3.398189 1.103135 2.180383 5.123501 5.220585 4.893959 4.551679 6.822127 7.330616 6.944027 6.562607 7.161031 8.078261 5.277916 0.000000 2.963871 3.936652 2.681208 3.959672 2.097032 4.401585 5.592986 5.214160 6.823542 6.515451 7.363530 3.351936 2.688032 1.103183 2.176772 5.455494 5.992841 5.632783 4.771557 6.783086 7.678773 7.207666 6.450857 7.750518 8.304323 4.754624 1.802280 0.000000 2.430621 3.357819 4.251564 4.630260 2.782166 4.533650 4.909961 5.810236 6.383782 7.096586 7.332608 3.290714 3.792387 2.201678 1.099444 4.359942 5.011895 5.918989 5.946479 6.576499 6.859452 7.966562 7.304086 7.494613 8.343195 5.518334 2.529317 3.105569 0.000000 2.430192 4.447567 3.083415 4.313193 2.787127 4.800663 5.377340 6.134891 6.652623 7.274925 7.660026 3.876246 3.167861 2.198795 1.098967 4.757529 5.823915 6.548282 6.116014 6.542076 7.240829 8.199429 7.204287 8.067880 8.568040 5.019163 3.105791 2.517446 1.818722 0.000000 1.2784987 0.2446499 0.2295529 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= 180 180 180 181 181 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 7015 LenP2D= 23396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.42D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1108.84124030466 -1108.66647663886 0.174763665800 -1109.08472723668 -0.418250597823 -1109.16169945247 -0.076972215791 -1109.19766577759 -0.035966325114 -1109.20294093246 -0.005275154873 -1109.20323489529 -0.000293962828 -1109.20326972858 -0.000034833295 -1109.20327458446 -0.000004855875 -1109.20334806043 -0.000073475970 -1109.20334812563 -0.000000065200 -1109.20334828735 -0.000000161720 -1109.20334842062 -0.000000133266 -1109.20334845404 -0.000000033419 -1109.20334845498 -0.000000000948 -1109.20334845505 -0.000000000066 -1109.20334845504 0.000000000011 -1109.20334845503 0.000000000005 -1109.20334846 18 1.105240868790e+03 -4.888905444493e+03 1.533592768477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06389467e+00 -1.45330372e-01 2.29972750e-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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036230916 0.008402554 -0.004796097 -0.002713540 0.074284599 -0.016475418 -0.041898026 -0.055712258 0.006677414 -0.009012333 0.021783899 -0.006950340 0.005158461 0.000156794 0.000329728 -0.018125436 -0.004060754 -0.000582133 0.000362295 0.009629643 0.006848053 0.002001465 0.005704135 -0.010273472 0.004478338 0.001465200 0.007409473 0.006036243 -0.001520697 -0.006081351 0.008692020 -0.000687665 0.001121281 -0.000712191 -0.081836250 0.016966085 0.046702489 0.052295212 -0.005982172 0.009360611 -0.000730132 -0.008024132 0.025383949 -0.012622250 0.013485973 -0.001509303 -0.001200019 -0.002329743 0.000573734 -0.002282482 -0.001749363 -0.000009825 -0.001250142 0.002662997 -0.002038647 -0.000143748 0.002219139 -0.000017175 -0.002300318 -0.000405682 -0.000775536 -0.000324488 -0.000154881 -0.000857818 -0.000267495 0.000115851 -0.000189311 -0.001960832 0.001321219 -0.001621937 0.001084819 -0.000476453 0.000277305 -0.000539138 0.000157321 0.000485354 -0.008869042 0.002298417 0.003528531 -0.007694433 0.004590337 0.001465459 0.002985153 0.006154007 0.000689986 0.000110167 -0.004116756 0.000515757 0.006099969 -0.003959303 0.081836250 0.017326792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1109.21411432596 -1109.21649854068 -0.002384214725 -1109.21644963274 0.000048907946 -1109.21650837527 -0.000058742536 -1109.21650960385 -0.000001228579 -1109.21673266976 -0.000223065913 -1109.21673246770 0.000000202062 -1109.21673284641 -0.000000378708 -1109.21673318468 -0.000000338271 -1109.21673319787 -0.000000013189 -1109.21673319964 -0.000000001770 -1109.21673319987 -0.000000000229 -1109.21673319989 -0.000000000018 -1109.21673319986 0.000000000024 -1109.21673320 14 1.104802519377e+03 -4.871288906231e+03 1.524987156291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22404 0.97398 1.01228 1.08300 0.92745 1.78332 1.80257 1.80149 0.22920 0.22774 0.22782 0.67215 0.91670 0.90264 0.59788 0.96613 0.95885 1.13253 0.85914 0.97682 0.85284 1.30245 1.04401 1.02789 0.43397 0.21584 0.36826 1.13252 0.85918 0.97531 0.84872 1.20755 1.09797 1.07508 0.37201 0.27971 0.39394 1.15910 0.83116 0.81306 0.75380 0.96174 0.97510 1.19107 0.15961 0.13737 0.46636 1.15922 0.83099 0.82734 0.70029 0.97490 0.97522 1.13451 0.09823 0.07218 0.43202 1.17439 0.81386 0.73191 0.54622 0.89953 0.75094 0.90466 -0.04376 -0.11215 0.03975 1.17429 0.81417 0.72288 0.65088 0.87892 0.91573 0.86723 0.10169 0.18463 0.13404 1.17429 0.81416 0.72317 0.64869 0.86158 0.93069 0.86808 0.07484 0.20820 0.13445 1.17429 0.81424 0.72238 0.62694 0.85719 0.90556 0.89424 0.07456 0.20041 0.14539 1.17429 0.81424 0.72242 0.62718 0.86616 0.89732 0.89406 0.09969 0.17904 0.14095 1.17429 0.81429 0.72261 0.62432 0.89353 0.91080 0.85202 0.14789 0.19059 0.05907 1.17452 0.81391 0.78680 0.27943 0.88681 0.86155 0.73982 0.10568 0.07653 0.16674 1.17448 0.81440 0.79209 0.12229 0.86172 0.85405 0.78472 0.14014 0.10939 0.16692 1.17430 0.81428 0.73721 0.61705 0.74846 0.99302 0.90588 0.04351 0.16497 0.10479 1.17446 0.81412 0.73676 0.76491 0.69639 0.97949 0.91012 0.07372 0.28934 0.14289 0.51300 0.26988 0.50947 0.25759 0.50956 0.25714 0.51302 0.26761 0.51424 0.29144 0.51362 0.26898 0.51359 0.26886 0.51412 0.28994 0.51288 0.28233 0.51469 0.27412 0.48772 0.18699 0.50657 0.23070 0.50681 0.23050 0.51001 0.21028 0.50917 0.19952 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 Cl O O N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.051066 -0.213752 -0.241990 -0.448371 -0.204905 0.294639 -0.444441 -0.438141 -0.415204 -0.415333 -0.389403 0.108199 0.179800 -0.303475 -0.582217 0.217125 0.232936 0.233304 0.219370 0.194318 0.217403 0.217554 0.195940 0.204788 0.211190 0.325292 0.262728 0.262695 0.279713 0.291304 0.00000 2.26205559e+00 -1.29126371e-01 2.89798961e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7496 -0.3282 0.7366 5.8058 -103.5913 -110.3950 -92.5315 -3.1058 0.8124 1.7943 -1.4187 -8.2224 9.6411 -3.1058 0.8124 1.7943 203.7984 -10.8235 -10.8893 60.1166 -9.5354 -8.8436 29.5331 -4.7763 2.7637 -1.7019 -5458.1065 -828.3633 -465.7274 120.3900 55.9326 18.7613 4.8798 11.7255 -0.6240 -973.4837 -888.0195 -198.2038 -7.5809 7.8639 27.8737 0 -1109.2167332 3.227E-9 1.026E-4 -1.0547902,-6.113153,7.1679433,-2.3090962,0.6040188,1.3340467 C01 [X(C10H15Cl1N2O2)] 2.2620556 -0.1291264 0.289799 @ 0.000186448 -0.000036213 0.000141961 -0.000035381 0.000078735 0.000108159 -0.000014634 0.000064481 -0.000101209 0.000032793 0.000023295 0.000035264 -0.000077803 -0.000104378 -0.000038590 -0.000066645 0.000095282 0.000162549 0.000097391 -0.000024363 0.000053488 -0.000028479 0.000016723 -0.000000265 -0.000022431 -0.000015593 -0.000023720 -0.000038506 0.000029849 0.000007285 -0.000018923 0.000036268 -0.000011766 0.000207363 -0.000078609 -0.000473015 -0.000147265 0.000015350 0.000172394 0.000091094 -0.000181485 -0.000155416 -0.000069654 0.000142034 -0.000367690 0.000038526 -0.000013943 0.000001985 -0.000017974 -0.000008964 -0.000005302 0.000005942 0.000012579 -0.000015339 0.000002223 0.000019196 -0.000027910 0.000002764 -0.000003930 -0.000013721 0.000016359 -0.000013862 -0.000017500 -0.000022349 0.000012552 -0.000017716 -0.000023909 0.000004380 -0.000044820 0.000017810 0.000008171 -0.000008657 -0.000005127 0.000000948 -0.000020025 -0.000042996 -0.000028704 -0.000072260 0.000145715 0.000037717 0.000116214 -0.000045742 0.000017162 0.000292216 -0.000073712 -0.000007563 0.000093336 -0.000092897 -0.000097117 0.000230070 215.5721999999999 AuxInfo=1/0/N:11,9,10,7,8,15,14,12,13,6,1,4,5,2,3/E:(2,3)(4,5)/CRV:8.3,9.3,14.1,15.1/rA:30ClO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s2s5s6;s3s4s5;s5;s1s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000298087 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H15ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.5721999999999 0 1 AuxInfo=1/0/N:11,9,10,7,8,15,14,12,13,6,1,4,5,2,3/E:(2,3)(4,5)/CRV:8.3,9.3,14.1,15.1/rA:30ClO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s2s5s6;s3s4s5;s5;s1s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7779.inp" -scrdir="/scratch/" chk=000298087-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 000298087 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000477 0.000108 0.097408 0.031395 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.075311e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1132.2824935638 188 432 188 61 61 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 30 30 30 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 0 215.5721999999999 AuxInfo=1/0/N:11,9,10,7,8,15,14,12,13,6,1,4,5,2,3/E:(2,3)(4,5)/CRV:8.3,9.3,14.1,15.1/rA:30ClO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s2s5s6;s3s4s5;s5;s1s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.126024 0.000000 4.974587 4.710794 0.000000 6.203726 3.567245 2.385914 0.000000 4.129195 2.371098 2.393908 2.251440 0.000000 6.386673 2.507337 3.625846 1.481981 2.376241 0.000000 7.100246 3.123233 4.665899 2.526730 3.499865 1.556150 0.000000 7.469306 3.117228 4.615927 2.524701 3.447383 1.558695 2.559127 0.000000 8.535129 4.559626 5.447828 3.168795 4.775894 2.571983 1.546597 2.985526 0.000000 8.841992 4.556193 5.402294 3.165217 4.736211 2.573488 2.988176 1.545722 2.551917 0.000000 9.358345 4.912070 6.147199 3.772559 5.381427 3.008565 2.558176 2.554894 1.547010 1.546754 0.000000 5.054800 1.256156 3.554141 2.339380 1.401003 1.548097 2.553580 2.536785 3.935552 3.924470 4.411839 0.000000 5.003826 3.567158 1.254987 1.383775 1.441954 2.404541 3.528588 3.486015 4.447661 4.411726 5.109892 2.356796 0.000000 2.787139 2.995672 2.965757 3.661076 1.468599 3.807348 4.843758 4.756937 6.199133 6.130152 6.812497 2.547453 2.555913 0.000000 1.885405 3.727517 3.542604 4.426791 2.472075 4.615251 5.268161 5.836374 6.673246 7.127515 7.556871 3.408482 3.332810 1.537290 0.000000 6.632822 3.412071 4.449265 2.711262 3.450220 2.186714 1.106192 3.514679 2.197137 3.990836 3.521168 2.799256 3.443448 4.670752 4.781911 0.000000 7.264425 2.807169 5.498569 3.439354 3.926148 2.161887 1.107009 2.818483 2.187829 3.391288 2.839935 2.713710 4.298046 5.125363 5.532745 1.783456 0.000000 7.635981 2.801595 5.455996 3.438421 3.879413 2.164456 2.818749 1.107089 3.387363 2.188212 2.836014 2.698733 4.263164 5.042551 6.090941 3.821138 2.625520 0.000000 7.284952 3.399148 4.356862 2.705743 3.355143 2.187289 3.513111 1.106157 3.988677 2.196343 3.518630 2.769292 3.365691 4.512392 5.791443 4.346733 3.819130 1.783616 0.000000 8.612835 5.155563 5.013661 2.915346 4.854647 2.875458 2.190182 3.420391 1.110367 2.848974 2.184993 4.307970 4.204286 6.290361 6.732178 2.511660 3.104571 4.088619 4.247122 0.000000 9.132201 5.192709 6.333007 4.153555 5.610398 3.520899 2.176755 3.984172 1.106262 3.513146 2.192311 4.723339 5.358042 6.976099 7.278201 2.528598 2.500969 4.204128 5.031543 1.772314 0.000000 9.618210 5.188513 6.265784 4.148749 5.553000 3.523167 3.987867 2.176646 3.513276 1.106169 2.192215 4.708204 5.307009 6.871640 7.980112 5.034616 4.210127 2.503159 2.528204 3.858927 4.357092 0.000000 8.929950 5.148992 4.957424 2.907232 4.809285 2.873254 3.419023 2.188777 2.848005 1.110208 2.185502 4.293516 4.159987 6.214398 7.203485 4.244703 4.088765 3.104393 2.511078 2.696468 3.858813 1.772899 0.000000 9.578521 4.794949 6.862363 4.483705 5.743707 3.415350 2.837711 2.832921 2.179354 2.178796 1.109020 4.580343 5.731602 7.098956 7.834508 3.849421 2.670461 2.664208 3.844818 3.094508 2.497088 2.497077 3.094694 0.000000 10.365093 6.015840 6.866870 4.555728 6.359637 4.013119 3.516464 3.514633 2.189924 2.190975 1.106392 5.471911 5.931984 7.810974 8.541721 4.361793 3.850471 3.847754 4.361390 2.496787 2.539899 2.541191 2.500029 1.779874 0.000000 7.047491 4.536072 2.710942 1.017601 3.224036 2.223716 2.942022 2.959452 3.087324 3.101482 3.660354 3.333046 2.101275 4.579228 5.280028 3.128085 3.970962 3.984526 3.154775 2.512625 4.067621 4.085469 2.527488 4.559152 4.229109 0.000000 2.962860 2.659353 3.961273 4.303136 2.091415 4.114663 5.155540 4.831796 6.570070 6.318911 7.029262 2.662200 3.398190 1.103135 2.180383 5.123501 5.220586 4.893959 4.551680 6.822127 7.330616 6.944027 6.562608 7.161031 8.078261 5.277916 0.000000 2.963872 3.936652 2.681208 3.959672 2.097032 4.401585 5.592986 5.214160 6.823542 6.515451 7.363530 3.351936 2.688033 1.103184 2.176773 5.455494 5.992841 5.632782 4.771557 6.783086 7.678773 7.207666 6.450857 7.750517 8.304323 4.754624 1.802281 0.000000 2.430621 3.357820 4.251565 4.630261 2.782166 4.533650 4.909962 5.810236 6.383783 7.096585 7.332608 3.290714 3.792387 2.201678 1.099443 4.359942 5.011896 5.918989 5.946479 6.576500 6.859452 7.966562 7.304087 7.494613 8.343196 5.518334 2.529317 3.105570 0.000000 2.430193 4.447567 3.083415 4.313193 2.787127 4.800663 5.377340 6.134892 6.652623 7.274925 7.660025 3.876246 3.167861 2.198796 1.098967 4.757529 5.823916 6.548282 6.116014 6.542077 7.240829 8.199429 7.204287 8.067880 8.568041 5.019163 3.105792 2.517447 1.818722 0.000000 C10H15ClN2O2 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 0 215.5721999999999 AuxInfo=1/0/N:11,9,10,7,8,15,14,12,13,6,1,4,5,2,3/E:(2,3)(4,5)/CRV:8.3,9.3,14.1,15.1/rA:30ClO1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s2s5s6;s3s4s5;s5;s1s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2784987 0.2446498 0.2295529 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= 7750 NPrTT= 38585 LenC2= 7015 LenP2D= 23396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.42D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1108.84754495326 -1108.57085322181 0.276691731449 -1109.07861767729 -0.507764455479 -1109.17911615193 -0.100498474639 -1109.21036537396 -0.031249222033 -1109.21598358065 -0.005618206696 -1109.21640266298 -0.000419082324 -1109.21646939417 -0.000066731188 -1109.21647497272 -0.000005578552 -1109.21672502085 -0.000250048132 -1109.21672489062 0.000000130235 -1109.21672531115 -0.000000420534 -1109.21672551864 -0.000000207492 -1109.21672560765 -0.000000089008 -1109.21672560921 -0.000000001564 -1109.21672560931 -0.000000000092 -1109.21672560932 -0.000000000010 -1109.21672560933 -0.000000000012 -1109.21672561 18 1.104802558750e+03 -4.871288934592e+03 1.524987156669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208699. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.33D-15 1.08D-09 XBig12= 1.86D+02 6.86D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.33D-15 1.08D-09 XBig12= 8.03D+01 1.87D+00. 90 vectors produced by pass 2 Test12= 8.33D-15 1.08D-09 XBig12= 2.87D-01 4.32D-02. 90 vectors produced by pass 3 Test12= 8.33D-15 1.08D-09 XBig12= 2.56D-04 1.75D-03. 56 vectors produced by pass 4 Test12= 8.33D-15 1.08D-09 XBig12= 4.10D-08 1.64D-05. 8 vectors produced by pass 5 Test12= 8.33D-15 1.08D-09 XBig12= 2.85D-12 2.57D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.08D-09 XBig12= 9.43D-16 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 426 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.764 5.604 120.312 -4.648 2.343 98.588 256.213 20.556 251.448 -10.890 12.413 154.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1700S 2018-04-21T00:08:12.000+02:00 -100.68950 -18.76738 -18.75787 -14.06665 -14.04561 -10.04831 -10.02584 -9.98062 -9.96105 -9.95784 -9.91821 -9.91784 -9.91381 -9.91329 -9.90897 -9.16813 -6.99398 -6.98029 -6.97995 -0.99802 -0.97005 -0.90891 -0.85625 -0.77534 -0.76860 -0.70631 -0.69384 -0.69071 -0.60937 -0.60347 -0.57475 -0.57048 -0.54022 -0.52311 -0.47312 -0.45715 -0.45154 -0.44385 -0.43157 -0.41769 -0.41200 -0.39082 -0.38350 -0.38142 -0.36914 -0.36651 -0.35667 -0.35495 -0.35257 -0.34354 -0.34075 -0.32304 -0.29930 -0.29494 -0.28938 -0.26218 -0.25339 -0.24780 -0.24607 -0.23488 -0.22592 -0.06631 -0.03185 -0.00294 0.03402 0.07032 0.07989 0.08264 0.08650 0.09493 0.09793 0.10531 0.11395 0.11937 0.12487 0.12795 0.14058 0.15241 0.15616 0.16008 0.16934 0.17237 0.17971 0.18130 0.18351 0.18778 0.19682 0.20223 0.20512 0.21861 0.22584 0.23279 0.24376 0.25229 0.26307 0.27235 0.27795 0.28522 0.29467 0.30326 0.31548 0.32420 0.32531 0.33715 0.35248 0.36672 0.37502 0.38283 0.39204 0.39949 0.41004 0.42951 0.43687 0.45659 0.46544 0.47486 0.48690 0.49831 0.50193 0.50865 0.53082 0.55306 0.59534 0.61362 0.62257 0.64419 0.68163 0.69336 0.70644 0.71301 0.71837 0.73539 0.76092 0.77698 0.80585 0.80823 0.81609 0.84206 0.85745 0.86572 0.88162 0.90258 0.93895 0.94509 0.94682 0.96159 0.99465 1.00040 1.02189 1.04415 1.07864 1.08348 1.09746 1.10006 1.13403 1.14315 1.15463 1.15715 1.18581 1.20177 1.21101 1.26158 1.32938 1.38005 1.42385 1.45124 1.51714 1.66727 1.71628 5.90479 5.90589 5.92080 8.66412 22.35077 22.41554 22.47655 22.53482 22.58058 22.58705 22.61246 22.65140 22.65711 22.66381 31.45224 31.52207 41.53359 41.54810 217.53900 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 Cl O O N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.051071 -0.213763 -0.241985 -0.448390 -0.204924 0.294741 -0.444341 -0.438338 -0.415312 -0.415196 -0.389367 0.108241 0.179793 -0.303495 -0.582195 0.217108 0.232919 0.233328 0.219390 0.194337 0.217416 0.217538 0.195897 0.204780 0.211175 0.325282 0.262727 0.262699 0.279710 0.291297 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 Cl O O N N C C C C C C C C C C -0.051071 -0.213763 -0.241985 -0.123108 -0.204924 0.294741 0.005686 0.014380 -0.003559 -0.001762 0.026587 0.108241 0.179793 0.221932 -0.011187 0.00000 -2.26345478e+00 6.09736097e-02 3.00831408e-01 1.76764442e+02 5.60373866e+00 1.20311627e+02 -4.64825397e+00 2.34261912e+00 9.85875740e+01 -29.7506 -16.6767 -0.0018 -0.0012 -0.0006 4.0088 10.0449 31.7538 63.6897 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.3127 30.4280 63.6613 85.1507 95.8231 130.5544 163.3723 203.6600 217.6046 256.1543 260.6731 273.1213 325.2060 364.9379 402.0091 416.5940 454.1227 483.1788 497.4063 574.7179 597.2423 666.0386 686.1401 687.7817 716.0321 744.5714 776.3925 779.0799 817.8801 846.7929 873.3706 913.0514 927.4188 944.7250 990.5326 998.6627 1052.3796 1056.0683 1061.7458 1066.8645 1099.5584 1119.6966 1137.5449 1158.5943 1196.9072 1208.5177 1236.4479 1257.8206 1262.5075 1272.8398 1280.7172 1318.7342 1322.1465 1334.6818 1336.8091 1345.1376 1345.6242 1354.1398 1363.2158 1383.2661 1448.0809 1454.6106 1456.8735 1459.7847 1469.2939 1472.0414 1479.8285 1647.9976 1712.5394 2964.6974 2967.2466 2977.3253 2990.5847 2994.0127 3035.0490 3035.2458 3038.2732 3044.9285 3054.5458 3060.4556 3067.2321 3102.7965 3157.1227 3610.0242 3.3905 6.3041 3.5344 4.6855 3.6139 5.9324 5.6328 8.2887 2.2245 2.9046 2.6544 5.0811 5.3613 1.7901 2.9338 6.3774 1.2073 3.1226 1.7725 4.4609 7.3270 4.4009 6.5957 5.2954 6.5354 5.9170 1.2526 1.4747 3.0449 1.4911 3.3851 2.5773 1.3898 2.3557 1.8249 2.3217 2.3209 3.0735 1.5589 1.6054 1.6781 3.9957 1.5742 2.8669 1.7352 2.3175 1.7879 1.3507 1.1733 1.2099 1.7635 1.3698 1.4442 1.3759 1.4695 1.7322 1.5445 1.5786 1.6843 2.2215 1.0892 1.0841 1.0998 1.0864 1.0853 1.0820 1.0916 11.6318 9.9127 1.0661 1.0663 1.0613 1.0602 1.0611 1.0954 1.0591 1.0934 1.1026 1.1035 1.1034 1.0557 1.1062 1.1130 1.0797 0.0012 0.0034 0.0084 0.0200 0.0196 0.0596 0.0886 0.2026 0.0621 0.1123 0.1063 0.2233 0.3341 0.1405 0.2794 0.6521 0.1467 0.4295 0.2584 0.8681 1.5398 1.1503 1.8295 1.4759 1.9742 1.9327 0.4448 0.5274 1.2001 0.6300 1.5213 1.2659 0.7043 1.2387 1.0549 1.3643 1.5145 2.0196 1.0354 1.0766 1.1954 2.9515 1.2002 2.2674 1.4646 1.9942 1.6104 1.2590 1.1019 1.1550 1.7043 1.4035 1.4874 1.4440 1.5472 1.8466 1.6478 1.7055 1.8441 2.5044 1.3457 1.3515 1.3754 1.3640 1.3805 1.3814 1.4085 18.6127 17.1287 5.5207 5.5314 5.5431 5.5865 5.6044 5.9451 5.7490 5.9468 6.0231 6.0661 6.0891 5.8518 6.2745 6.5360 8.2902 0.4281 0.2563 1.2833 0.1921 0.1255 1.6194 4.1130 2.3314 1.5434 5.0636 0.5863 5.1363 24.5526 0.5831 2.1576 20.4605 83.2942 31.3537 3.7613 13.3752 26.0115 12.2305 9.9791 18.3825 12.9191 19.3793 12.0593 0.8908 1.8660 14.7942 2.8390 6.2123 10.0434 16.3954 27.6251 8.5358 0.6086 0.2332 0.5317 23.1386 0.3810 26.7750 3.5486 4.8887 0.7400 20.9932 29.3598 13.0898 15.6442 0.7311 29.5555 7.5593 66.0730 0.8970 30.9868 46.0060 12.1717 22.1999 9.2000 175.4792 28.7496 8.3343 19.1729 14.3509 8.3596 20.3190 6.4488 506.7344 260.8098 27.1365 32.9538 34.3781 15.7381 11.6230 54.5569 7.8287 53.0810 35.8324 9.3390 55.9718 14.6927 0.0386 4.6051 40.8497 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 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