Gaussian 09 GINC-KIMIK2034 CBGUSER 000264772 EM64L-G09RevD.01 5-Mar-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 293.6243999999998 0 1 AuxInfo=1/0/N:11,15,16,17,18,21,13,9,10,19,14,20,12,1,7,6,5,4,8,2,3/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,20.1,21.1/rA:31ClO1O1NN2N2N2NCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s3;s4;s9;s9;s4s6;s4s5;s5s12;s10;s10;s15;s16;s8s17s18;s1s7s14;s6s7;s9;s11;s11;s11;s13;s15;s16;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10880.inp" -scrdir="/scratch/" chk=000264772.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 000264772 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 13 14 15 15 16 16 17 17 18 18 21 20 8 8 9 12 13 13 14 12 21 20 21 19 10 11 22 15 16 23 24 25 14 26 20 17 27 18 28 19 29 19 30 31 1.7016 1.2194 1.2199 1.4868 1.3984 1.4314 1.3389 1.4021 1.372 1.3533 1.3481 1.3844 1.482 1.5239 1.5253 1.1345 1.4048 1.4017 1.0964 1.1002 1.1001 1.4509 1.0827 1.4139 1.3942 1.0952 1.3957 1.0905 1.4032 1.0964 1.4022 1.0961 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 13 12 20 2 2 3 4 4 4 10 10 11 9 9 15 9 9 9 23 23 24 4 4 6 4 4 5 5 5 12 10 10 17 10 10 18 15 15 19 16 16 19 8 8 17 1 1 7 6 6 7 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 13 13 14 21 21 3 19 19 10 11 22 11 22 22 15 16 16 23 24 25 24 25 25 6 14 14 5 26 26 12 20 20 17 27 27 18 28 28 19 29 29 19 30 30 17 18 18 7 14 14 7 31 31 124.9894 128.8976 106.0422 106.0133 113.8551 118.9647 125.016 117.5366 117.4472 108.1832 110.8087 106.6725 114.0481 108.6812 108.1761 118.0019 121.9387 120.055 113.5755 110.5294 111.3893 106.9572 107.1334 106.9211 130.0041 105.8198 124.176 112.471 121.7814 125.7463 109.6433 134.3438 116.0129 120.2831 120.1004 119.6122 120.1959 120.5146 119.2895 119.0652 121.0211 119.9137 119.1804 120.9786 119.8409 119.4273 119.3585 121.214 118.7618 120.8094 120.4287 126.5613 117.759 115.6797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 9 9 13 13 9 9 12 12 14 14 13 13 21 21 12 12 21 21 20 20 2 2 3 3 4 4 11 11 22 22 4 4 4 10 10 10 22 22 22 9 9 16 16 9 9 15 15 4 4 6 6 5 5 12 12 10 10 27 27 10 10 28 28 15 15 29 29 16 16 30 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 12 12 21 21 20 20 21 21 19 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 11 22 10 11 22 6 14 6 14 5 26 5 26 4 26 12 20 4 14 7 31 1 14 6 31 17 18 17 18 15 16 15 16 15 16 23 24 25 23 24 25 23 24 25 17 27 17 27 18 28 18 28 5 20 5 20 1 7 1 7 19 29 19 29 19 30 19 30 8 18 8 18 8 17 8 17 92.0619 -142.2284 -24.7012 -84.4414 41.2683 158.7955 2.0047 -178.129 179.1737 -0.96 178.0657 -2.318 1.0459 -179.3378 -0.6431 179.7587 0.0037 -179.8931 179.4467 -0.3978 0.1344 -179.935 179.919 -0.0775 0.0993 -179.8326 -0.2531 179.8874 179.8872 0.0277 -86.507 92.7292 149.7113 -31.0525 28.9499 -151.8139 -62.648 177.1396 58.4246 59.7059 -60.5066 -179.2216 -179.2515 60.536 -58.179 -179.972 0.7876 0.777 -178.4635 179.9459 -0.0385 -0.8333 179.1824 0.6262 -179.4559 -179.4975 0.4203 -0.2632 179.7332 179.8449 -0.1587 -0.1284 179.9627 179.1158 -0.7931 0.2409 -179.842 -179.7746 0.1425 179.672 -0.4712 -0.4181 179.4387 -179.7276 0.4155 0.3544 -179.5025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 9658 LenP2D= 31376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.55D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 66 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00232 0.00359 0.00424 0.00981 0.01320 0.01530 0.01637 0.01702 0.01801 0.01891 0.02016 0.02065 0.02072 0.02086 0.02104 0.02119 0.02228 0.02283 0.02363 0.03526 0.03901 0.04267 0.04756 0.05100 0.05540 0.05709 0.06721 0.09731 0.13698 0.14153 0.14794 0.15252 0.15724 0.15859 0.15998 0.16046 0.16237 0.16617 0.17876 0.19259 0.19490 0.20836 0.21969 0.22593 0.23326 0.23885 0.24449 0.24807 0.24989 0.25205 0.25236 0.25718 0.26491 0.27990 0.29891 0.30468 0.31325 0.32452 0.33241 0.33585 0.33722 0.33971 0.34099 0.34209 0.34271 0.34430 0.35078 0.35225 0.35802 0.38392 0.39505 0.40855 0.41233 0.42315 0.43358 0.44755 0.45198 0.45676 0.46428 0.48678 0.49394 0.51697 0.52332 0.54330 0.59270 0.95003 RFO step: Lambda=-2.62589867D-08. 1 2 0.00038889 0.00000008 0.00000007 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.41673 2.43855 2.43921 2.81577 2.63554 2.65461 2.54279 2.65505 2.56392 2.57686 2.53938 2.59744 2.80828 2.90327 2.91367 2.09549 2.68649 2.67716 2.08694 2.08566 2.08362 2.71969 2.05610 2.67006 2.65615 2.07042 2.66503 2.06637 2.66925 2.06546 2.66255 2.06575 2.06428 2.18347 2.24708 1.85151 1.81669 1.96612 2.07412 2.16840 2.05720 2.05759 1.92141 1.92479 1.81087 2.01909 1.88617 1.88911 2.07257 2.13402 2.07624 1.95456 1.93009 1.91262 1.89502 1.88880 1.88081 2.23366 1.84156 2.20795 1.98643 2.12868 2.16795 1.92858 2.36004 1.99456 2.11314 2.08723 2.08282 2.10915 2.10088 2.07316 2.06824 2.12890 2.08604 2.07181 2.12648 2.08490 2.07832 2.07708 2.12778 2.06292 2.10386 2.11641 2.20721 2.04587 2.03011 2.17884 -1.85563 0.16406 -1.02076 1.22795 -3.03555 -0.05265 3.09534 3.13602 0.00083 -3.09459 0.06364 -0.00238 -3.12734 0.00282 3.12735 -0.00219 -3.14031 -3.13743 -0.00351 -0.00002 3.14081 3.13980 -0.00121 0.00233 -3.13851 -0.00041 3.13881 -3.14133 -0.00211 -0.89838 2.27221 -3.09463 0.07596 1.06832 -2.04428 -1.15491 3.01220 0.94129 1.03962 -1.07645 3.13582 -3.12490 1.04221 -1.02870 -3.11392 0.02496 -0.00035 3.13853 3.11499 -0.02631 0.00245 -3.13885 0.00084 3.13975 -3.13448 0.00444 -0.00474 3.13625 3.14042 -0.00177 -0.00190 3.13857 -3.14078 -0.00031 -0.00222 3.13981 3.13908 -0.00207 3.14129 0.00215 0.00080 -3.13835 -3.13926 -0.00011 0.00191 3.14105 0.00001 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00006 0.00006 -0.00005 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00003 -0.00003 -0.00001 -0.00013 0.00001 0.00005 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00006 0.00000 0.00000 -0.00014 0.00013 0.00000 0.00002 0.00002 0.00002 -0.00002 0.00001 0.00002 0.00009 0.00003 0.00012 -0.00010 -0.00005 -0.00007 0.00004 -0.00007 0.00002 0.00004 -0.00009 0.00009 -0.00009 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00009 -0.00007 -0.00001 0.00004 -0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00007 0.00008 0.00005 -0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00005 -0.00007 0.00002 -0.00004 0.00002 -0.00004 0.00001 0.00003 0.00019 0.00015 0.00014 0.00019 0.00015 0.00014 0.00021 0.00007 0.00021 0.00007 0.00004 -0.00034 0.00003 -0.00035 -0.00012 0.00027 0.00017 0.00004 0.00016 0.00032 -0.00027 0.00009 0.00004 0.00008 0.00009 -0.00027 -0.00007 -0.00009 -0.00004 -0.00006 -0.00010 0.00017 -0.00014 0.00013 0.00006 0.00034 0.00023 0.00037 0.00038 0.00030 0.00044 0.00045 0.00010 0.00025 0.00026 0.00012 0.00007 -0.00015 -0.00020 -0.00018 -0.00014 0.00009 0.00013 -0.00015 -0.00005 -0.00029 -0.00018 0.00014 0.00010 0.00000 -0.00004 0.00015 0.00004 0.00020 0.00008 -0.00004 -0.00002 -0.00008 -0.00006 -0.00012 -0.00009 -0.00001 0.00001 0.00006 0.00004 0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00008 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00007 -0.00002 0.00004 0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00013 0.00010 0.00012 -0.00006 -0.00010 -0.00007 -0.00020 -0.00008 -0.00004 0.00008 0.00012 0.00013 -0.00004 -0.00003 -0.00002 -0.00004 0.00007 0.00003 0.00015 0.00000 -0.00007 0.00003 0.00002 -0.00001 0.00008 -0.00003 0.00016 0.00015 0.00021 0.00020 -0.00003 -0.00001 -0.00001 0.00001 -0.00009 -0.00008 0.00015 0.00014 0.00012 0.00013 0.00012 0.00009 0.00020 0.00019 0.00017 0.00003 -0.00004 0.00001 -0.00006 -0.00005 0.00003 -0.00003 0.00004 -0.00010 -0.00006 0.00002 0.00005 -0.00003 0.00000 -0.00008 -0.00005 0.00004 -0.00005 0.00011 0.00002 -0.00001 0.00005 -0.00008 -0.00002 -0.00010 -0.00008 -0.00001 0.00000 0.00008 0.00006 0.00002 0.00001 0.00007 0.00006 0.00006 -0.00005 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00005 0.00001 -0.00009 -0.00001 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00007 -0.00001 0.00000 -0.00005 0.00004 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00009 0.00003 0.00006 -0.00012 -0.00002 -0.00002 0.00005 -0.00008 0.00002 0.00002 -0.00006 0.00009 -0.00008 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00005 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00002 -0.00005 0.00002 -0.00004 0.00003 0.00002 0.00032 0.00025 0.00027 0.00012 0.00005 0.00007 0.00001 0.00000 0.00017 0.00015 0.00016 -0.00021 -0.00001 -0.00038 -0.00014 0.00024 0.00024 0.00006 0.00031 0.00033 -0.00034 0.00012 0.00007 0.00008 0.00016 -0.00030 0.00009 0.00006 0.00017 0.00014 -0.00013 0.00016 -0.00015 0.00014 -0.00003 0.00026 0.00038 0.00051 0.00050 0.00042 0.00056 0.00054 0.00030 0.00044 0.00043 0.00014 0.00003 -0.00014 -0.00025 -0.00023 -0.00012 0.00006 0.00017 -0.00025 -0.00011 -0.00027 -0.00013 0.00011 0.00010 -0.00008 -0.00009 0.00019 -0.00001 0.00031 0.00010 -0.00005 0.00003 -0.00016 -0.00008 -0.00021 -0.00018 -0.00002 0.00002 0.00014 0.00011 0.00007 0.00003 3.41680 2.43861 2.43927 2.81573 2.63554 2.65459 2.54280 2.65503 2.56391 2.57687 2.53934 2.59745 2.80819 2.90326 2.91371 2.09548 2.68648 2.67714 2.08693 2.08566 2.08361 2.71971 2.05608 2.67007 2.65616 2.07042 2.66503 2.06637 2.66927 2.06545 2.66263 2.06574 2.06428 2.18342 2.24713 1.85152 1.81671 1.96615 2.07414 2.16838 2.05721 2.05760 1.92150 1.92482 1.81093 2.01896 1.88615 1.88909 2.07262 2.13394 2.07626 1.95458 1.93002 1.91271 1.89494 1.88884 1.88081 2.23365 1.84156 2.20795 1.98642 2.12871 2.16793 1.92857 2.36009 1.99452 2.11313 2.08723 2.08282 2.10914 2.10083 2.07322 2.06828 2.12888 2.08603 2.07184 2.12646 2.08488 2.07833 2.07714 2.12772 2.06294 2.10382 2.11643 2.20716 2.04590 2.03012 2.17916 -1.85539 0.16433 -1.02064 1.22800 -3.03548 -0.05264 3.09534 3.13619 0.00098 -3.09443 0.06343 -0.00239 -3.12772 0.00268 3.12758 -0.00195 -3.14025 -3.13713 -0.00318 -0.00037 3.14092 3.13986 -0.00113 0.00249 -3.13881 -0.00032 3.13887 -3.14116 -0.00198 -0.89851 2.27237 -3.09478 0.07610 1.06829 -2.04402 -1.15453 3.01271 0.94179 1.04004 -1.07589 3.13637 -3.12460 1.04265 -1.02828 -3.11378 0.02499 -0.00049 3.13828 3.11477 -0.02642 0.00252 -3.13867 0.00059 3.13964 -3.13475 0.00430 -0.00463 3.13635 3.14034 -0.00186 -0.00170 3.13856 -3.14048 -0.00021 -0.00227 3.13983 3.13893 -0.00216 3.14108 0.00197 0.00078 -3.13833 -3.13912 -0.00001 0.00197 3.14109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.001360 0.000389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.961435e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 13 14 15 15 16 16 17 17 18 18 21 20 8 8 9 12 13 13 14 12 21 20 21 19 10 11 22 15 16 23 24 25 14 26 20 17 27 18 28 19 29 19 30 31 1.8081 1.2904 1.2908 1.49 1.3947 1.4048 1.3456 1.405 1.3568 1.3636 1.3438 1.3745 1.4861 1.5363 1.5419 1.1089 1.4216 1.4167 1.1044 1.1037 1.1026 1.4392 1.088 1.4129 1.4056 1.0956 1.4103 1.0935 1.4125 1.093 1.409 1.0931 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 12 13 12 20 2 2 3 4 4 4 10 10 11 9 9 15 9 9 9 23 23 24 4 4 6 4 4 5 5 5 12 10 10 17 10 10 18 15 15 19 16 16 19 8 8 17 1 1 7 6 6 7 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 13 13 14 21 21 3 19 19 10 11 22 11 22 22 15 16 16 23 24 25 24 25 25 6 14 14 5 26 26 12 20 20 17 27 27 18 28 28 19 29 29 19 30 30 17 18 18 7 14 14 7 31 31 125.1038 128.7485 106.0837 104.0885 112.6506 118.8382 124.2399 117.869 117.8911 110.0889 110.2823 103.7553 115.6851 108.0696 108.238 118.7496 122.2701 118.96 111.988 110.5858 109.5852 108.5768 108.2201 107.7623 127.9791 105.5137 126.5061 113.814 121.9641 124.2144 110.4998 135.2202 114.2798 121.0738 119.5893 119.3367 120.8454 120.3715 118.7831 118.5016 121.9772 119.5212 118.7062 121.8381 119.4557 119.079 119.008 121.9129 118.1965 120.5424 121.2611 126.4637 117.2196 116.3166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 9 9 13 13 9 9 12 12 14 14 13 13 21 21 12 12 21 21 20 20 2 2 3 3 4 4 11 11 22 22 4 4 4 10 10 10 22 22 22 9 9 16 16 9 9 15 15 4 4 6 6 5 5 12 12 10 10 27 27 10 10 28 28 15 15 29 29 16 16 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 12 12 21 21 20 20 21 21 19 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 11 22 10 11 22 6 14 6 14 5 26 5 26 4 26 12 20 4 14 7 31 1 14 6 31 17 18 17 18 15 16 15 16 15 16 23 24 25 23 24 25 23 24 25 17 27 17 27 18 28 18 28 5 20 5 20 1 7 1 7 19 29 19 29 19 30 19 30 8 18 8 18 8 17 8 124.8385 -106.32 9.3998 -58.4853 70.3562 -173.924 -3.0168 177.3499 179.6806 0.0473 -177.3068 3.6462 -0.1364 -179.1833 0.1615 179.1837 -0.1256 -179.9268 -179.7616 -0.2012 -0.0014 179.9549 179.897 -0.0693 0.1332 -179.8235 -0.0235 179.8404 -179.9851 -0.1212 -51.4732 130.1881 -177.3093 4.352 61.2101 -117.1286 -66.1715 172.5863 53.9321 59.5659 -61.6763 179.6695 -179.0438 59.714 -58.9402 -178.4148 1.4299 -0.0201 179.8245 178.4759 -1.5072 0.1405 -179.8426 0.0481 179.8945 -179.5923 0.2541 -0.2716 179.694 179.9327 -0.1017 -0.1086 179.827 -179.9536 -0.018 -0.1273 179.8977 179.8562 -0.1189 179.9829 0.1231 0.0457 -179.8141 -179.8664 -0.0065 0.1092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 293.6243999999998 AuxInfo=1/0/N:11,15,16,17,18,21,13,9,10,19,14,20,12,1,7,6,5,4,8,2,3/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,20.1,21.1/rA:31ClO1O1NN2N2N2NCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s3;s4;s9;s9;s4s6;s4s5;s5s12;s10;s10;s15;s16;s8s17s18;s1s7s14;s6s7;s9;s11;s11;s11;s13;s15;s16;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.166362 0.000000 10.515498 2.163861 0.000000 4.981207 7.024400 7.065375 0.000000 3.297535 8.364328 8.243664 2.303593 0.000000 4.545822 7.352296 8.088068 2.510881 3.644425 0.000000 2.630657 8.913769 9.675182 4.110578 3.762165 2.445438 0.000000 9.838511 1.219380 1.219940 6.410377 7.728892 7.141111 8.773549 0.000000 6.431437 6.436739 6.451324 1.486799 3.742602 3.137624 5.249165 5.789559 0.000000 7.039901 4.950504 4.947606 2.438626 4.415021 3.790782 5.856508 4.266331 1.523896 0.000000 7.313416 7.387809 7.048267 2.479610 4.337247 4.446533 6.424100 6.586746 1.525318 2.557983 0.000000 4.022887 7.375673 7.754715 1.398363 2.332105 1.372014 2.736604 6.960007 2.559373 3.341960 3.733583 0.000000 4.576738 7.679348 7.415472 1.431354 1.338934 3.612258 4.521866 6.942340 2.632867 3.348237 3.075102 2.260626 0.000000 2.712758 8.207486 8.450154 2.273005 1.402150 2.494748 2.397302 7.753549 3.719508 4.424292 4.659954 1.450852 2.189648 0.000000 7.217510 4.131447 4.723483 3.213906 5.110412 3.595215 5.676936 3.766407 2.511179 1.404827 3.785600 3.603424 4.294061 4.780143 0.000000 7.764361 4.725771 4.129646 3.319565 4.891253 5.072842 6.942135 3.767369 2.558675 1.401657 2.975031 4.413140 3.743411 5.239301 2.431161 0.000000 8.090479 2.738831 3.575699 4.447340 6.101949 4.777114 6.639543 2.491783 3.804061 2.427467 4.935594 4.807232 5.338761 5.834792 1.394180 2.809931 0.000000 8.585693 3.574319 2.735335 4.525372 5.919718 5.975392 7.755649 2.490000 3.835922 2.424948 4.341910 5.444644 4.905270 6.219567 2.807276 1.395673 2.444279 0.000000 8.728578 2.313919 2.313298 4.974043 6.449047 5.841203 7.613774 1.482022 4.307620 2.784327 5.145136 5.598184 5.585465 6.470326 2.411147 2.412940 1.403236 1.402172 0.000000 1.701616 8.937563 9.406794 3.585608 2.595461 2.844898 1.348084 8.634418 4.950526 5.596110 5.976153 2.429679 3.591328 1.413878 5.696247 6.494988 6.671131 7.369541 7.439881 0.000000 3.918660 8.150999 9.041139 3.643260 4.110096 1.353335 1.384400 8.060563 4.466246 5.055685 5.738673 2.283813 4.473326 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0.000000 4.096183 7.893337 8.459946 1.394667 2.336996 1.356769 2.706990 7.522329 2.560351 3.635347 3.508590 0.000000 4.655491 7.175751 7.443915 1.404760 1.345588 3.565185 4.497045 6.660735 2.610325 3.165769 3.264728 2.236960 0.000000 2.803905 8.469746 9.132388 2.256127 1.404991 2.497080 2.402652 8.178398 3.706408 4.602751 4.513408 1.439196 2.169101 0.000000 7.169243 4.182046 4.802412 2.966869 4.521517 4.304672 6.106924 3.780446 2.546059 1.421629 3.909848 3.798762 3.547190 4.636698 0.000000 8.562113 4.805362 4.184237 3.663598 5.412880 5.549398 7.601068 3.783316 2.586792 1.416690 2.968815 4.935544 4.099444 5.831922 2.445076 0.000000 8.240250 2.777367 3.653815 4.308721 5.608093 5.654502 7.342992 2.498795 3.851606 2.461582 5.067454 5.152960 4.667532 5.862745 1.405575 2.833289 0.000000 9.488422 3.649377 2.774647 4.820698 6.355420 6.661877 8.638255 2.494860 3.880721 2.458585 4.378300 6.049168 5.103986 6.856625 2.828315 1.410273 2.466673 0.000000 9.325555 2.380432 2.380997 5.056440 6.418808 6.683158 8.504763 1.486076 4.349024 2.813462 5.230937 6.116042 5.320358 6.848104 2.421899 2.425459 1.412506 1.408963 0.000000 1.808055 9.526819 10.370954 3.557233 2.605492 2.834225 1.343784 9.351125 4.921285 5.864940 5.718912 2.395826 3.574131 1.412934 5.761109 7.155375 6.959588 8.162764 8.056766 0.000000 4.001490 9.410408 10.245431 3.614899 4.117760 1.363618 1.374506 9.212012 4.431352 5.519138 5.288948 2.263907 4.440011 2.739991 5.449522 6.875220 6.736816 7.946785 7.865507 2.340260 0.000000 6.658352 6.839982 7.021262 2.058059 4.336502 2.565413 4.935896 6.242191 1.108887 2.155647 2.162662 2.562971 3.411689 3.938467 2.823768 3.263419 4.143945 4.460275 4.787756 4.934284 3.921586 0.000000 7.356495 7.591063 7.004787 2.820585 4.303669 4.775135 6.568049 6.639141 2.207256 2.898280 1.104360 4.009390 3.109514 4.736168 4.229189 2.952978 5.252902 4.284814 5.250671 6.034828 5.998186 3.100880 0.000000 8.261203 7.582499 6.972693 3.445288 5.483121 4.697319 6.896354 6.619885 2.189088 2.892273 1.103686 4.411453 4.305030 5.532162 4.241848 2.909617 5.256201 4.247179 5.233971 6.695443 6.002044 2.502740 1.792856 0.000000 6.853596 8.560515 8.242391 2.686636 4.396753 3.699104 5.581899 7.728149 2.175497 3.537692 1.102607 3.338041 3.496273 4.303730 4.713599 4.059256 5.972888 5.469498 6.263376 5.352666 4.845034 2.481975 1.787962 1.782235 0.000000 5.529240 6.827706 6.860990 2.185280 2.154272 4.562403 5.580301 6.207372 2.923907 3.112556 3.342712 3.274892 1.088040 3.225789 3.630734 3.701317 4.539536 4.596277 4.937078 4.611870 5.509648 3.920493 2.864425 4.303723 3.793443 0.000000 6.382846 4.838403 5.772166 2.740203 4.125938 3.579079 5.209006 4.660460 2.730335 2.181649 4.251607 3.184885 3.416038 3.989721 1.095618 3.438177 2.164488 3.923931 3.416104 4.953655 4.586038 2.765452 4.690313 4.718669 4.850574 3.796172 0.000000 8.938791 5.766698 4.828177 3.978370 5.735074 5.897092 7.984593 4.653531 2.812552 2.183846 2.581801 5.285457 4.390310 6.189883 3.442188 1.093477 3.926706 2.160924 3.412463 7.532769 7.243168 3.536023 2.405976 2.326531 3.668247 3.924665 4.350333 0.000000 8.401416 2.433485 3.976792 5.006011 6.070871 6.086916 7.561547 2.695840 4.735534 3.462435 6.052223 5.655846 5.311606 6.256138 2.190308 3.925961 1.092992 3.446424 2.170544 7.216605 7.025610 4.915695 6.268380 6.278879 6.898433 5.265238 2.521347 5.019263 0.000000 10.460383 3.970426 2.427506 5.767309 7.248319 7.670581 9.670486 2.689748 4.777097 3.458746 5.019818 7.043600 5.974044 7.831042 3.921128 2.193245 3.446672 1.093146 2.166780 9.166038 8.975312 5.380343 4.803575 4.752956 6.121568 5.349596 5.016722 2.513610 4.331298 0.000000 4.814654 9.998603 10.882660 4.542973 5.209458 2.101285 2.100914 9.838223 5.149240 6.224805 5.965699 3.261287 5.480164 3.831650 6.123863 7.566700 7.373415 8.622281 8.516881 3.306714 1.092371 4.455586 6.779820 6.547348 5.475534 6.534502 5.245984 7.927692 7.614846 9.647157 0.000000 0.6327140 0.1171795 0.1107394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 222 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 9511 LenP2D= 30860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.28D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1383.89375258857 -1383.85258925327 0.041163335301 -1384.24182038578 -0.389231132514 -1384.25365983282 -0.011839447039 -1384.27606617313 -0.022406340310 -1384.28100791740 -0.004941744269 -1384.28403843717 -0.003030519771 -1384.28447114792 -0.000432710748 -1384.28450203793 -0.000030890016 -1384.28450600388 -0.000003965950 -1384.28430984381 0.000196160076 -1384.28431037179 -0.000000527984 -1384.28431018620 0.000000185592 -1384.28431069529 -0.000000509088 -1384.28431078299 -0.000000087704 -1384.28431078615 -0.000000003163 -1384.28431078687 -0.000000000721 -1384.28431078696 -0.000000000083 -1384.28431078695 0.000000000007 -1384.28431079 19 1.379629879186e+03 -6.593965273119e+03 2.156634702915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.52375368e-02 2.28895107e+00 -6.69754124e-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 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.030309849 -0.014085330 0.033911545 -0.011549552 -0.075292822 -0.059236237 -0.059439786 0.029143898 0.069997696 0.010831071 -0.002327605 0.004831035 0.003380575 -0.000671528 0.008515468 -0.011217792 0.012113553 0.004680153 -0.003355202 -0.000811855 -0.009586063 0.057866593 0.037946176 -0.008720053 0.003989011 0.000138363 -0.012434812 0.007340640 0.004686529 -0.006998344 0.001814001 0.009324132 -0.002347231 0.010817599 -0.008720452 0.001939562 0.001160896 -0.008200142 -0.021730874 -0.013550979 0.009536792 -0.006947834 0.003954921 -0.003406969 -0.005935280 0.000168831 0.004312079 0.004008069 -0.006249799 -0.012741430 -0.006005023 -0.010919442 0.000852484 0.009948697 0.008464921 0.005136049 -0.001434587 -0.028276681 0.014017974 -0.029514953 0.008923574 -0.006524096 0.003504881 -0.002025566 -0.001543084 0.017142941 -0.000984017 0.000041942 0.004739811 -0.002467858 -0.000856569 -0.001622824 0.003187126 -0.000694654 -0.000601191 -0.000468281 0.001590234 0.002519726 0.000756882 0.001176910 -0.000198261 -0.000540430 0.002120608 0.001213121 -0.000836260 0.001429012 0.001648226 0.000302613 -0.001450643 -0.001662143 -0.001387457 0.003760444 0.006374778 0.075292822 0.018224846 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1384.30372746139 -1384.30488663039 -0.001159168996 -1384.30489032752 -0.000003697135 -1384.30487888172 0.000011445804 -1384.30489182618 -0.000012944460 -1384.30489442898 -0.000002602798 -1384.30491783447 -0.000023405496 -1384.30491808023 -0.000000245754 -1384.30491786693 0.000000213294 -1384.30491814864 -0.000000281704 -1384.30491815274 -0.000000004106 -1384.30491815280 -0.000000000056 -1384.30491815296 -0.000000000156 -1384.30491815305 -0.000000000092 -1384.30491815 14 1.378931673116e+03 -6.534994285983e+03 2.127523900757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.717971 -18.813780 -18.813612 -14.224430 -14.100615 -14.045746 -14.037141 -14.033823 -10.027237 -10.012307 -10.002342 -9.999768 -9.997013 -9.993890 -9.978403 -9.970048 -9.958048 -9.956958 -9.955206 -9.953214 -9.931649 -9.196766 -7.022718 -7.009394 -7.007719 -1.123191 -0.992352 -0.968085 -0.938274 -0.878601 -0.853958 -0.835525 -0.787480 -0.775539 -0.736178 -0.728479 -0.724785 -0.664173 -0.636943 -0.632719 -0.627010 -0.595503 -0.567268 -0.550574 -0.530412 -0.513876 -0.509039 -0.482167 -0.481733 -0.474549 -0.463106 -0.453625 -0.444326 -0.442118 -0.438013 -0.428120 -0.422994 -0.403126 -0.398001 -0.395562 -0.379211 -0.377206 -0.365731 -0.353133 -0.348826 -0.344207 -0.294449 -0.288917 -0.283671 -0.280786 -0.279687 -0.274889 -0.269538 -0.266815 -0.257552 -0.251544 -0.249656 -0.234472 -0.152682 -0.108061 -0.085910 -0.076622 -0.069860 -0.042171 -0.025456 0.036916 0.045157 0.047596 0.059625 0.063404 0.073426 0.082893 0.090451 0.104215 0.110491 0.115207 0.117818 0.127739 0.128698 0.131234 0.136633 0.145675 0.147559 0.161880 0.168999 0.171591 0.185230 0.195733 0.197817 0.205155 0.215711 0.222970 0.225698 0.236827 0.245353 0.246581 0.255007 0.271093 0.272551 0.279070 0.286515 0.296418 0.298780 0.301297 0.308258 0.311954 0.316036 0.323624 0.330911 0.332924 0.341335 0.346344 0.354659 0.363474 0.370473 0.376502 0.380917 0.384547 0.396166 0.400136 0.409494 0.411762 0.420573 0.435952 0.451915 0.456108 0.458942 0.477317 0.485042 0.497598 0.513362 0.524664 0.528298 0.535864 0.543648 0.552580 0.559574 0.577339 0.583536 0.598388 0.603719 0.616342 0.623976 0.632969 0.645536 0.659324 0.663535 0.674550 0.684984 0.690759 0.697275 0.708150 0.709384 0.724459 0.729836 0.775348 0.789140 0.795637 0.813467 0.827348 0.851088 0.863234 0.872913 0.884701 0.902761 0.904187 0.920016 0.949256 0.979398 1.006284 1.015029 1.023965 1.049783 1.060816 1.075859 1.077549 1.108754 1.115848 1.138973 1.167530 1.190783 1.210004 1.247804 1.317632 1.338803 1.372676 1.396897 1.412763 1.433101 1.472727 1.506430 1.532978 1.732520 5.864355 5.888117 5.899177 8.825561 22.254691 22.325181 22.427853 22.462477 22.502636 22.522265 22.531546 22.553547 22.582564 22.639708 22.661523 22.683599 22.735416 31.328683 31.447449 31.477745 31.492844 31.527256 41.435389 41.541404 217.730015 137.016818 29.116711 29.116824 22.046800 22.044236 22.045854 22.045500 22.046846 15.956256 15.952652 15.954866 15.958487 15.956267 15.954513 15.951808 15.955014 15.953944 15.953984 15.954135 15.954118 15.955906 21.398400 20.478916 20.497114 20.498981 2.498894 1.780863 2.819356 1.862812 1.990143 1.988598 1.683440 2.640268 1.793640 1.891674 1.706205 1.840920 1.775270 1.825027 1.712793 1.779481 1.540248 1.869927 1.668880 1.404928 1.676352 2.064917 1.709036 1.727272 1.620265 1.435288 1.496195 1.521111 1.745299 1.509530 1.577634 1.221840 1.566298 1.682356 1.445368 1.160715 1.219953 1.222212 1.361914 1.441060 1.441137 1.901165 2.011144 2.070508 1.678998 2.294444 1.551262 2.383752 1.581445 1.909231 2.587820 1.802266 2.009735 2.428288 1.808305 1.416290 1.890971 1.873956 1.959358 2.900482 2.187191 1.873561 1.392261 2.196773 1.412489 2.012916 1.611932 1.708834 1.753230 1.497949 1.389701 1.617235 1.540335 1.380186 1.475362 1.667972 1.832863 1.844532 1.525992 1.340522 1.548945 2.367700 1.546465 1.946372 1.665156 1.679607 1.434738 1.601212 2.124019 1.516423 1.375356 1.440326 1.621164 1.561651 1.809778 1.687487 2.091855 1.388758 1.454524 1.513485 1.510396 1.845710 2.026404 1.833124 1.927778 2.175430 1.949806 2.180435 1.704539 1.846791 2.057051 2.392634 1.916935 2.068625 2.020887 1.922723 2.440610 2.238837 2.175253 2.080602 2.490085 2.221958 2.111518 2.188586 2.794632 2.288587 2.485556 2.204512 2.974883 2.692103 2.223663 2.427322 2.904100 3.013572 2.410940 2.393909 2.277049 2.135041 2.156302 2.363860 2.509759 2.496950 2.595340 2.171709 2.308492 2.437421 2.648562 2.698867 2.351873 2.324101 2.672854 2.584339 2.617160 2.321977 2.613210 2.425482 2.532194 2.728268 2.807529 2.816060 2.769835 2.522381 2.804176 2.847998 2.962613 2.975131 2.987979 2.890459 2.741285 2.712003 2.907605 2.844592 3.371314 2.789659 2.931275 2.714575 2.853765 2.823055 3.062093 3.365745 3.795306 4.071303 3.762161 3.471470 3.472787 3.924169 4.798223 5.355588 16.516733 16.514262 16.579676 34.871925 57.409057 57.406778 57.400131 57.398281 57.413781 57.403485 57.407528 57.406100 57.396684 57.383450 57.392800 57.399225 57.382794 80.066763 80.072259 80.071297 80.068687 80.068963 105.851765 105.838600 561.959004 1.378931673116D+03 PT20944.600S Tue Mar 6 01:05:48 2018 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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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0.000020744 0.000030761 0.000007634 0.000000681 0.000010271 -0.000022187 -0.000010939 -0.000004851 -0.000001634 0.000021709 0.000008554 0.000000666 0.000007178 -0.000005135 0.000013257 -0.000002751 -0.000021787 -0.000018118 -0.000001878 -0.000002641 -0.000017469 0.000016374 0.000001417 0.000006357 -0.000007506 0.000009245 0.000009996 -0.000005282 0.000002628 -0.000002880 0.000013312 0.000008121 0.000017258 0.000005889 -0.000025474 -0.000027484 -0.000007559 0.000002617 0.000007760 -0.000032888 -0.000025691 -0.000034964 -0.000022844 -0.000007864 0.000004902 0.000003087 -0.000005028 0.000004496 -0.000004944 -0.000008854 -0.000004166 0.000006390 -0.000007916 0.000004777 -0.000002311 0.000009135 0.000008629 -0.000000623 0.000000719 -0.000000410 -0.000008736 0.000006717 -0.000000284 -0.000007587 0.000002812 -0.000000628 0.000000813 0.000002285 -0.000003840 0.000001774 0.000007760 0.000011742 -0.000000475 293.6243999999998 AuxInfo=1/0/N:11,15,16,17,18,21,13,9,10,19,14,20,12,1,7,6,5,4,8,2,3/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,20.1,21.1/rA:31ClO1O1NN2N2N2NCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s3;s4;s9;s9;s4s6;s4s5;s5s12;s10;s10;s15;s16;s8s17s18;s1s7s14;s6s7;s9;s11;s11;s11;s13;s15;s16;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000264772 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H10ClN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.6243999999998 0 1 AuxInfo=1/0/N:11,15,16,17,18,21,13,9,10,19,14,20,12,1,7,6,5,4,8,2,3/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,20.1,21.1/rA:31ClO1O1NN2N2N2NCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s3;s4;s9;s9;s4s6;s4s5;s5s12;s10;s10;s15;s16;s8s17s18;s1s7s14;s6s7;s9;s11;s11;s11;s13;s15;s16;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13549.inp" -scrdir="/scratch/" chk=000264772-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 000264772 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000203 0.000042 0.034999 0.012323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.615713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1644.2337943038 238 556 238 78 78 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 31 31 31 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 0 293.6243999999998 AuxInfo=1/0/N:11,15,16,17,18,21,13,9,10,19,14,20,12,1,7,6,5,4,8,2,3/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,20.1,21.1/rA:31ClO1O1NN2N2N2NCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s3;s4;s9;s9;s4s6;s4s5;s5s12;s10;s10;s15;s16;s8s17s18;s1s7s14;s6s7;s9;s11;s11;s11;s13;s15;s16;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.625823 0.000000 11.546939 2.281595 0.000000 5.056048 7.027997 7.327943 0.000000 3.377069 8.059130 8.554991 2.304428 0.000000 4.641414 8.393321 9.050325 2.472810 3.645586 0.000000 2.714923 9.954368 10.872311 4.080736 3.772189 2.444702 0.000000 10.528692 1.290425 1.290773 6.497673 7.693883 8.077999 9.815091 0.000000 6.509014 6.531135 6.546392 1.490043 3.744622 3.090657 5.214697 5.835001 0.000000 7.341866 5.034768 5.033258 2.480558 4.389264 4.219275 6.247099 4.299536 1.536343 0.000000 7.223280 7.562803 7.152784 2.488035 4.408434 4.012087 6.042427 6.679200 1.541850 2.605965 0.000000 4.096182 7.893337 8.459946 1.394667 2.336996 1.356770 2.706989 7.522330 2.560352 3.635348 3.508591 0.000000 4.655491 7.175751 7.443914 1.404760 1.345588 3.565186 4.497045 6.660735 2.610325 3.165769 3.264728 2.236961 0.000000 2.803904 8.469746 9.132388 2.256128 1.404991 2.497081 2.402652 8.178398 3.706409 4.602752 4.513408 1.439196 2.169101 0.000000 7.169243 4.182046 4.802412 2.966869 4.521517 4.304672 6.106924 3.780446 2.546059 1.421629 3.909848 3.798763 3.547190 4.636698 0.000000 8.562112 4.805362 4.184238 3.663598 5.412880 5.549398 7.601068 3.783317 2.586792 1.416689 2.968814 4.935544 4.099444 5.831922 2.445076 0.000000 8.240250 2.777367 3.653814 4.308721 5.608094 5.654503 7.342993 2.498795 3.851606 2.461582 5.067454 5.152960 4.667532 5.862746 1.405576 2.833288 0.000000 9.488422 3.649377 2.774647 4.820698 6.355419 6.661877 8.638255 2.494860 3.880721 2.458584 4.378300 6.049168 5.103986 6.856625 2.828315 1.410274 2.466672 0.000000 9.325555 2.380432 2.380996 5.056440 6.418807 6.683158 8.504763 1.486077 4.349024 2.813461 5.230936 6.116043 5.320358 6.848104 2.421900 2.425459 1.412506 1.408963 0.000000 1.808055 9.526819 10.370954 3.557233 2.605493 2.834225 1.343784 9.351125 4.921286 5.864941 5.718913 2.395825 3.574132 1.412934 5.761109 7.155375 6.959589 8.162764 8.056766 0.000000 4.001490 9.410408 10.245430 3.614899 4.117760 1.363617 1.374506 9.212012 4.431351 5.519138 5.288948 2.263906 4.440011 2.739991 5.449521 6.875219 6.736816 7.946784 7.865507 2.340260 0.000000 6.658352 6.839981 7.021261 2.058058 4.336502 2.565414 4.935896 6.242191 1.108887 2.155647 2.162662 2.562971 3.411689 3.938467 2.823767 3.263419 4.143945 4.460275 4.787756 4.934284 3.921586 0.000000 7.356494 7.591063 7.004786 2.820584 4.303668 4.775135 6.568049 6.639141 2.207256 2.898280 1.104359 4.009390 3.109513 4.736167 4.229189 2.952978 5.252902 4.284814 5.250671 6.034828 5.998185 3.100880 0.000000 8.261203 7.582499 6.972693 3.445288 5.483121 4.697320 6.896354 6.619885 2.189088 2.892273 1.103686 4.411454 4.305030 5.532163 4.241848 2.909616 5.256201 4.247179 5.233970 6.695443 6.002044 2.502741 1.792856 0.000000 6.853595 8.560515 8.242391 2.686636 4.396753 3.699104 5.581899 7.728149 2.175497 3.537693 1.102607 3.338041 3.496273 4.303730 4.713599 4.059256 5.972888 5.469498 6.263377 5.352667 4.845034 2.481976 1.787962 1.782235 0.000000 5.529239 6.827707 6.860990 2.185281 2.154271 4.562404 5.580301 6.207372 2.923908 3.112556 3.342712 3.274892 1.088040 3.225789 3.630734 3.701317 4.539537 4.596277 4.937079 4.611870 5.509648 3.920493 2.864425 4.303723 3.793443 0.000000 6.382846 4.838402 5.772166 2.740203 4.125938 3.579080 5.209007 4.660460 2.730335 2.181649 4.251606 3.184886 3.416038 3.989722 1.095617 3.438177 2.164488 3.923930 3.416104 4.953655 4.586038 2.765451 4.690312 4.718669 4.850574 3.796172 0.000000 8.938791 5.766698 4.828177 3.978370 5.735074 5.897092 7.984593 4.653532 2.812551 2.183846 2.581801 5.285458 4.390310 6.189882 3.442188 1.093477 3.926706 2.160924 3.412463 7.532769 7.243168 3.536023 2.405975 2.326530 3.668247 3.924665 4.350333 0.000000 8.401416 2.433485 3.976792 5.006012 6.070872 6.086916 7.561547 2.695840 4.735534 3.462435 6.052223 5.655846 5.311607 6.256138 2.190308 3.925961 1.092993 3.446424 2.170545 7.216605 7.025610 4.915695 6.268380 6.278880 6.898434 5.265239 2.521347 5.019264 0.000000 10.460382 3.970426 2.427506 5.767308 7.248318 7.670581 9.670486 2.689748 4.777097 3.458745 5.019817 7.043600 5.974044 7.831041 3.921128 2.193246 3.446671 1.093146 2.166780 9.166038 8.975311 5.380343 4.803575 4.752955 6.121568 5.349597 5.016721 2.513611 4.331298 0.000000 4.814654 9.998603 10.882660 4.542973 5.209459 2.101285 2.100914 9.838223 5.149241 6.224806 5.965700 3.261287 5.480164 3.831650 6.123863 7.566700 7.373416 8.622282 8.516881 3.306714 1.092371 4.455587 6.779820 6.547349 5.475534 6.534502 5.245984 7.927692 7.614846 9.647158 0.000000 C13H10ClN5O2 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 0 293.6243999999998 AuxInfo=1/0/N:11,15,16,17,18,21,13,9,10,19,14,20,12,1,7,6,5,4,8,2,3/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,20.1,21.1/rA:31ClO1O1NN2N2N2NCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s3;s4;s9;s9;s4s6;s4s5;s5s12;s10;s10;s15;s16;s8s17s18;s1s7s14;s6s7;s9;s11;s11;s11;s13;s15;s16;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6327140 0.1171795 0.1107394 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= 11325 NPrTT= 58440 LenC2= 9511 LenP2D= 30860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.28D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1383.90521680463 -1384.03645023012 -0.131233425488 -1384.25537112205 -0.218920891935 -1384.27650379417 -0.021132672117 -1384.29899065716 -0.022486862990 -1384.30071331960 -0.001722662439 -1384.30427912222 -0.003565802615 -1384.30484564288 -0.000566520662 -1384.30487673746 -0.000031094579 -1384.30488328908 -0.000006551628 -1384.30494307360 -0.000059784516 -1384.30494323180 -0.000000158199 -1384.30494327637 -0.000000044571 -1384.30494337884 -0.000000102470 -1384.30494360942 -0.000000230575 -1384.30494361788 -0.000000008462 -1384.30494361851 -0.000000000632 -1384.30494361856 -0.000000000048 -1384.30494361861 -0.000000000053 -1384.30494362 19 1.378931482289e+03 -6.534993804110e+03 2.127523583898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477089. IVT= 191788 IEndB= 191788 NGot= 939524096 MDV= 534872848 LenX= 534872848 LenY= 534815763 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= 28441 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294751. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.30D-14 1.04D-09 XBig12= 6.30D+02 1.17D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.30D-14 1.04D-09 XBig12= 2.74D+02 3.46D+00. 93 vectors produced by pass 2 Test12= 1.30D-14 1.04D-09 XBig12= 1.15D+00 1.97D-01. 93 vectors produced by pass 3 Test12= 1.30D-14 1.04D-09 XBig12= 2.38D-03 6.60D-03. 84 vectors produced by pass 4 Test12= 1.30D-14 1.04D-09 XBig12= 8.41D-07 1.05D-04. 24 vectors produced by pass 5 Test12= 1.30D-14 1.04D-09 XBig12= 9.26D-11 9.03D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.04D-09 XBig12= 1.36D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 483 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.199 12.094 163.614 -22.454 -2.786 147.833 502.661 60.297 359.611 -74.329 -21.165 332.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2544.400S Tue Mar 6 01:16:31 2018 -100.71797 -18.81378 -18.81362 -14.22444 -14.10061 -14.04575 -14.03715 -14.03382 -10.02724 -10.01232 -10.00234 -9.99977 -9.99702 -9.99390 -9.97841 -9.97005 -9.95805 -9.95696 -9.95520 -9.95321 -9.93165 -9.19677 -7.02272 -7.00939 -7.00772 -1.12319 -0.99235 -0.96809 -0.93828 -0.87860 -0.85396 -0.83552 -0.78748 -0.77554 -0.73618 -0.72848 -0.72479 -0.66418 -0.63694 -0.63272 -0.62701 -0.59550 -0.56727 -0.55057 -0.53041 -0.51388 -0.50904 -0.48217 -0.48174 -0.47455 -0.46311 -0.45363 -0.44433 -0.44212 -0.43802 -0.42812 -0.42300 -0.40313 -0.39800 -0.39556 -0.37921 -0.37721 -0.36573 -0.35314 -0.34883 -0.34421 -0.29445 -0.28892 -0.28367 -0.28079 -0.27969 -0.27489 -0.26954 -0.26682 -0.25755 -0.25155 -0.24966 -0.23448 -0.15268 -0.10807 -0.08592 -0.07663 -0.06986 -0.04218 -0.02546 0.03692 0.04516 0.04759 0.05961 0.06340 0.07342 0.08288 0.09045 0.10420 0.11049 0.11519 0.11782 0.12773 0.12868 0.13123 0.13662 0.14567 0.14754 0.16187 0.16899 0.17158 0.18523 0.19571 0.19781 0.20515 0.21566 0.22295 0.22565 0.23681 0.24529 0.24648 0.25501 0.27107 0.27255 0.27904 0.28652 0.29640 0.29876 0.30129 0.30824 0.31193 0.31604 0.32362 0.33091 0.33289 0.34134 0.34633 0.35464 0.36342 0.37046 0.37648 0.38092 0.38453 0.39617 0.40012 0.40947 0.41174 0.42057 0.43595 0.45193 0.45612 0.45894 0.47729 0.48501 0.49755 0.51337 0.52465 0.52830 0.53586 0.54365 0.55258 0.55957 0.57733 0.58354 0.59840 0.60372 0.61636 0.62400 0.63300 0.64555 0.65933 0.66353 0.67456 0.68497 0.69076 0.69725 0.70815 0.70937 0.72445 0.72983 0.77530 0.78909 0.79564 0.81347 0.82734 0.85108 0.86322 0.87291 0.88470 0.90275 0.90418 0.92001 0.94923 0.97940 1.00626 1.01504 1.02396 1.04975 1.06081 1.07585 1.07755 1.10874 1.11585 1.13894 1.16749 1.19072 1.20998 1.24779 1.31759 1.33878 1.37268 1.39688 1.41271 1.43310 1.47274 1.50642 1.53298 1.73252 5.86434 5.88812 5.89918 8.82556 22.25469 22.32518 22.42785 22.46247 22.50263 22.52226 22.53155 22.55354 22.58256 22.63970 22.66152 22.68360 22.73542 31.32867 31.44745 31.47774 31.49284 31.52726 41.43538 41.54140 217.73002 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 Cl O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H 0.031631 -0.199396 -0.201994 -0.185322 -0.029575 -0.016277 0.063255 0.028587 -0.206616 0.468878 -0.717306 0.137856 -0.198303 0.131942 -0.335089 -0.389703 -0.371385 -0.370324 0.384940 -0.306527 -0.357552 0.280023 0.223888 0.234481 0.253410 0.287232 0.258600 0.260657 0.291737 0.289573 0.258680 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 O O N N N N N C C C C C C C C C C C C C 0.031631 -0.199396 -0.201994 -0.185322 -0.029575 -0.016277 0.063255 0.028587 0.073407 0.468878 -0.005527 0.137856 0.088929 0.131942 -0.076489 -0.129047 -0.079648 -0.080751 0.384940 -0.306527 -0.098872 0.00000 2.34581092e-01 2.17516082e+00 8.47196859e-02 2.80199083e+02 1.20937323e+01 1.63614094e+02 -2.24539325e+01 -2.78632498e+00 1.47833086e+02 -5.6021 -0.0019 -0.0015 0.0003 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