Gaussian 09 GINC-KIMIK2022 CBGUSER 000278353 EM64L-G09RevD.01 25-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 224.12869999999987 0 1 AuxInfo=1/0/N:17,12,16,8,15,9,7,13,11,14,10,6,5,4,2,3,1/CRV:5.2,9.3,10.3,11.3,12.1,13.2,14.1,15.1/rA:31OO1OO1N2N1CCCC3C3CCC3C2CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s1s2s7;s5s7;s9;s11;s3s4s13;s6s13;s3;s16;s7;s8;s8;s9;s12;s12;s12;s13;s5;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21725.inp" -scrdir="/scratch/" chk=000278353.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 000278353 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 11 12 12 12 13 13 13 16 16 16 17 17 17 9 10 10 14 16 14 11 26 15 8 10 11 18 9 19 20 12 21 13 22 23 24 14 15 25 17 27 28 29 30 31 1.4782 1.3721 1.2017 1.3572 1.4834 1.2049 1.2774 1.0155 1.1542 1.5369 1.5388 1.5148 1.1254 1.5447 1.1071 1.1049 1.5132 1.1099 1.5468 1.1031 1.0951 1.0996 1.5323 1.453 1.133 1.5098 1.1083 1.1038 1.0982 1.0981 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 11 8 8 8 10 10 11 7 7 7 9 9 19 1 1 1 8 8 12 1 1 2 5 5 7 9 9 9 22 22 23 11 11 11 14 14 15 3 3 4 3 3 3 17 17 27 16 16 16 29 29 30 1 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 10 16 26 10 11 18 11 18 18 9 19 20 19 20 20 8 12 21 12 21 21 2 7 7 7 13 13 22 23 24 23 24 24 14 15 25 15 25 25 4 13 13 17 27 28 27 28 28 29 30 31 30 31 31 111.6674 116.8901 121.5562 104.5692 114.2461 109.5723 109.8888 107.9796 110.2814 105.9457 112.1297 110.7865 111.1444 111.1121 105.8218 105.9342 106.6828 102.8031 114.3305 113.0218 112.897 120.441 110.4341 129.0955 120.604 124.2343 115.1605 111.5314 112.0337 110.9462 107.7097 106.3914 107.9753 109.9585 109.9547 109.3704 111.4079 107.3324 108.7538 125.0841 107.4234 127.483 103.9363 104.687 108.7414 114.0797 113.9629 110.646 110.9545 111.9374 111.4134 107.8587 107.532 106.9237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 6 6 15 15 13 13 8 8 -1 -2 180.0135 estimate D2E/DX2|estimate D2E/DX2 181.0947 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 10 10 10 9 9 16 16 14 14 14 26 26 10 10 10 11 11 11 18 18 18 8 8 11 11 18 18 8 8 10 10 18 18 7 7 7 19 19 19 20 20 20 1 1 1 8 8 8 21 21 21 5 5 5 7 7 7 11 11 15 15 25 25 3 3 3 27 27 27 28 28 28 1 1 1 1 1 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 9 9 9 10 10 14 14 16 16 16 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 8 12 21 2 7 4 13 17 27 28 7 13 9 19 20 9 19 20 9 19 20 1 2 1 2 1 2 5 13 5 13 5 13 1 12 21 1 12 21 1 12 21 22 23 24 22 23 24 22 23 24 14 15 25 14 15 25 3 4 3 4 3 4 29 30 31 29 30 31 29 30 31 11.27 -110.9282 130.0834 176.0012 -5.7995 -11.9426 167.0032 159.1035 -80.9216 37.3622 179.2265 -0.3558 8.6764 130.0878 -111.9307 -111.4933 9.9181 127.8997 124.201 -114.3876 3.594 -2.1503 175.8492 120.8908 -61.1097 -118.7813 59.2182 44.7201 -135.6614 -72.4299 107.1886 168.6464 -11.7351 -12.0062 105.1705 -123.8276 -134.0498 -16.8731 114.1288 108.3893 -134.4341 -3.4322 69.5641 -169.6083 -48.8513 -47.182 73.6456 -165.5974 -178.2447 -57.417 63.34 133.9442 -103.0324 16.3218 -45.6587 77.3647 -163.2811 -92.5757 86.3372 145.2589 -35.8282 26.3049 -154.7822 174.2287 -65.2234 54.4488 60.8365 -178.6156 -58.9434 -67.571 52.9769 172.649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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= 8515 NPrTT= 43764 LenC2= 7751 LenP2D= 25694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.99D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00291 0.00324 0.00551 0.00622 0.00687 0.00786 0.01303 0.01843 0.02317 0.02418 0.02725 0.03544 0.03638 0.04045 0.04454 0.04645 0.04887 0.05258 0.05406 0.05493 0.05656 0.05700 0.05873 0.05903 0.05919 0.06041 0.06499 0.06985 0.07280 0.08031 0.08099 0.08823 0.10439 0.11134 0.13390 0.15042 0.15486 0.15907 0.15995 0.15999 0.16004 0.16021 0.16109 0.16420 0.19098 0.19376 0.21688 0.22331 0.23191 0.24373 0.24852 0.25081 0.25328 0.26376 0.27106 0.27358 0.28229 0.29117 0.29734 0.30489 0.30770 0.31109 0.31138 0.31971 0.32650 0.32692 0.32902 0.33121 0.33248 0.33330 0.33501 0.33712 0.33743 0.33886 0.33901 0.34238 0.36144 0.37627 0.40460 0.44349 0.48232 0.52187 0.69974 0.93790 1.03319 1.26256 RFO step: Lambda=-3.23643076D-07. 1 2 3 0.00201500 0.00000171 0.00000000 0.00000118 0.00000029 0.00000029 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 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 2.85156 2.62443 2.34932 2.60071 2.84971 2.35630 2.45573 1.96576 2.25335 2.92899 2.94473 2.89244 2.08639 2.94924 2.08013 2.08365 2.89039 2.08490 2.95358 2.08483 2.09016 2.08502 2.93092 2.78403 2.08833 2.87774 2.08394 2.08698 2.08844 2.08557 2.08439 1.95010 2.02304 1.99837 1.82811 2.01074 1.95372 1.89890 1.86421 1.90081 1.85123 1.94434 1.91630 1.92622 1.92998 1.89590 1.83789 1.89283 1.82046 2.00807 1.95150 1.93931 2.14332 1.92111 2.21876 2.08690 2.16664 2.02964 1.92458 1.91216 1.92889 1.89611 1.91147 1.89000 1.92566 1.90922 1.89242 1.94432 1.88205 1.90926 2.20359 1.89577 2.18329 1.86104 1.85650 1.88127 1.97335 1.97256 1.91241 1.90807 1.94465 1.93356 1.88979 1.88760 1.89879 3.11707 3.17227 0.20805 -1.95007 2.26511 3.06702 -0.07443 -0.14668 2.96123 -3.13307 -1.02258 1.02727 3.12517 -0.01246 0.21132 2.30784 -1.87438 -1.87404 0.22248 2.32345 2.22486 -1.96181 0.13916 -0.09140 3.05034 2.06749 -1.07395 -2.16640 0.97534 0.70336 -2.44190 -1.34245 1.79548 2.91484 -0.23041 -0.25397 1.82906 -2.22044 -2.36224 -0.27922 1.95446 1.82274 -2.37742 -0.14374 1.19070 -3.00642 -0.92521 -0.86159 1.22449 -2.97749 -3.10137 -1.01530 1.06591 2.21065 -1.92778 0.15315 -0.92709 1.21766 -2.98459 -1.49219 1.61621 2.66690 -0.50789 0.57168 -2.60310 3.12689 -1.06817 1.04834 1.09283 -3.10223 -0.98571 -1.09243 0.99569 3.11221 0.00000 0.00002 -0.00007 0.00006 0.00001 -0.00020 0.00007 -0.00002 -0.00032 -0.00001 -0.00001 -0.00001 0.00006 -0.00002 -0.00002 -0.00003 0.00005 0.00002 0.00001 -0.00005 -0.00001 -0.00003 -0.00005 -0.00011 0.00005 0.00001 0.00004 -0.00001 0.00000 -0.00004 -0.00004 0.00003 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00006 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00009 -0.00007 -0.00017 0.00001 -0.00007 0.00001 -0.00005 -0.00015 0.00002 -0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00017 -0.00004 0.00000 -0.00002 -0.00007 0.00003 0.00007 -0.00006 0.00005 -0.00001 0.00001 -0.00003 -0.00003 0.00017 0.00020 0.00010 0.00002 0.00002 -0.00008 0.00008 0.00002 -0.00004 0.00002 0.00003 0.00000 0.00002 -0.00003 -0.00003 -0.00011 0.00006 -0.00009 0.00003 0.00011 -0.00002 0.00006 -0.00010 0.00004 0.00002 0.00007 -0.00009 -0.00003 0.00006 0.00005 -0.00006 -0.00001 -0.00002 0.00013 -0.00008 0.00005 0.00003 0.00001 -0.00013 0.00000 0.00005 -0.00004 0.00003 -0.00003 -0.00001 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-0.00008 0.00031 0.00009 0.00043 0.00022 0.00039 0.00017 0.00082 -0.00035 0.00068 -0.00049 0.00070 -0.00047 -0.00041 -0.00044 -0.00038 -0.00011 -0.00014 -0.00008 -0.00025 -0.00028 -0.00022 0.00076 0.00072 0.00076 0.00097 0.00094 0.00098 0.00077 0.00073 0.00077 -0.00221 -0.00215 -0.00224 -0.00097 -0.00091 -0.00101 0.00195 0.00224 0.00191 0.00220 0.00182 0.00211 0.00047 0.00045 0.00039 0.00057 0.00054 0.00049 0.00068 0.00066 0.00060 2.85152 2.62443 2.34920 2.60079 2.84970 2.35607 2.45578 1.96568 2.25307 2.92898 2.94465 2.89243 2.08659 2.94917 2.08009 2.08357 2.89051 2.08495 2.95365 2.08469 2.09012 2.08494 2.93075 2.78374 2.08852 2.87775 2.08407 2.08694 2.08844 2.08544 2.08427 1.95022 2.02298 1.99863 1.82812 2.01077 1.95366 1.89905 1.86416 1.90072 1.85128 1.94417 1.91640 1.92598 1.93000 1.89612 1.83771 1.89296 1.82042 2.00794 1.95175 1.93927 2.14316 1.92099 2.21904 2.08693 2.16649 2.02976 1.92457 1.91232 1.92891 1.89600 1.91146 1.88995 1.92583 1.90916 1.89221 1.94430 1.88210 1.90932 2.20351 1.89584 2.18331 1.86116 1.85632 1.88139 1.97343 1.97255 1.91228 1.90812 1.94456 1.93366 1.88978 1.88759 1.89874 3.11674 3.16975 0.20869 -1.94924 2.26594 3.06661 -0.07504 -0.14733 2.96088 -3.13285 -1.02229 1.02737 3.12385 -0.01251 0.21142 2.30759 -1.87438 -1.87415 0.22202 2.32323 2.22488 -1.96213 0.13908 -0.09110 3.05043 2.06792 -1.07374 -2.16601 0.97551 0.70418 -2.44225 -1.34177 1.79499 2.91554 -0.23089 -0.25438 1.82861 -2.22082 -2.36235 -0.27936 1.95439 1.82249 -2.37770 -0.14395 1.19146 -3.00569 -0.92444 -0.86061 1.22542 -2.97651 -3.10060 -1.01457 1.06668 2.20845 -1.92993 0.15091 -0.92807 1.21674 -2.98560 -1.49024 1.61845 2.66881 -0.50569 0.57350 -2.60100 3.12736 -1.06773 1.04873 1.09340 -3.10169 -0.98523 -1.09175 0.99635 3.11281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000037 0.008779 0.002015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.691422e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 11 12 12 12 13 13 13 16 16 16 17 17 17 9 10 10 14 16 14 11 26 15 8 10 11 18 9 19 20 12 21 13 22 23 24 14 15 25 17 27 28 29 30 31 1.509 1.3888 1.2432 1.3762 1.508 1.2469 1.2995 1.0402 1.1924 1.55 1.5583 1.5306 1.1041 1.5607 1.1008 1.1026 1.5295 1.1033 1.563 1.1032 1.1061 1.1033 1.551 1.4732 1.1051 1.5228 1.1028 1.1044 1.1052 1.1036 1.103 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 11 8 8 8 10 10 11 7 7 7 9 9 19 1 1 1 8 8 12 1 1 2 5 5 7 9 9 9 22 22 23 11 11 11 14 14 15 3 3 4 3 3 3 17 17 27 16 16 16 29 29 30 1 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 10 16 26 10 11 18 11 18 18 9 19 20 19 20 20 8 12 21 12 21 21 2 7 7 7 13 13 22 23 24 23 24 24 14 15 25 15 25 25 4 13 13 17 27 28 27 28 28 29 30 31 30 31 31 111.7325 115.9119 114.4984 104.7432 115.2067 111.9399 108.7987 106.8115 108.9083 106.0675 111.4023 109.7957 110.3642 110.5798 108.6269 105.3035 108.451 104.3049 115.054 111.8126 111.1142 122.8033 110.0713 127.1254 119.5705 124.1394 116.2897 110.2701 109.5587 110.5173 108.639 109.5189 108.2892 110.332 109.39 108.4276 111.4011 107.8335 109.3925 126.2566 108.6197 125.0934 106.6299 106.3694 107.789 113.0647 113.0191 109.5727 109.3244 111.4202 110.7848 108.2768 108.1513 108.7925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 6 15 13 8 -1 178.5949 -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 10 10 10 9 9 16 16 14 14 14 26 26 10 10 10 11 11 11 18 18 18 8 8 11 11 18 18 8 8 10 10 18 18 7 7 7 19 19 19 20 20 20 1 1 1 8 8 8 21 21 21 5 5 5 7 7 7 11 11 15 15 25 25 3 3 3 27 27 27 28 28 1 1 1 1 1 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 9 9 9 10 10 14 14 16 16 16 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 8 12 21 2 7 4 13 17 27 28 7 13 9 19 20 9 19 20 9 19 20 1 2 1 2 1 2 5 13 5 13 5 13 1 12 21 1 12 21 1 12 21 22 23 24 22 23 24 22 23 24 14 15 25 14 15 25 3 4 3 4 3 4 29 30 31 29 30 31 29 30 11.9202 -111.7305 129.7815 175.727 -4.2647 -8.4044 169.666 -179.5119 -58.5894 58.858 179.0591 -0.7137 12.1075 132.2294 -107.3939 -107.3746 12.7473 133.124 127.4748 -112.4033 7.9734 -5.2371 174.7716 118.4583 -61.533 -124.1258 55.8829 40.2994 -139.9103 -76.9169 102.8734 167.008 -13.2017 -14.5513 104.7973 -127.222 -135.3467 -15.9981 111.9826 104.4352 -136.2162 -8.2355 68.222 -172.2549 -53.0103 -49.3652 70.1579 -170.5975 -177.6954 -58.1723 61.0723 126.6611 -110.4538 8.775 -53.1185 69.7666 -171.0047 -85.4962 92.6022 152.8019 -29.0998 32.7547 -149.1469 179.1573 -61.2019 60.0656 62.6145 -177.7447 -56.4772 -62.5917 57.049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.12869999999987 AuxInfo=1/0/N:17,12,16,8,15,9,7,13,11,14,10,6,5,4,2,3,1/CRV:5.2,9.3,10.3,11.3,12.1,13.2,14.1,15.1/rA:31OO1OO1N2N1CCCC3C3CCC3C2CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s1s2s7;s5s7;s9;s11;s3s4s13;s6s13;s3;s16;s7;s8;s8;s9;s12;s12;s12;s13;s5;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.235504 0.000000 5.191311 3.295731 0.000000 4.889079 3.395165 2.274528 0.000000 3.722696 3.710250 3.950049 4.487783 0.000000 6.378531 5.903134 4.597474 3.673423 4.263240 0.000000 2.392666 2.478805 3.786336 3.141721 2.428275 3.991160 0.000000 2.413469 3.612418 5.303762 4.531623 2.966825 4.590267 1.536881 0.000000 1.478205 3.490637 5.970374 5.460687 3.605843 6.081249 2.460169 1.544679 0.000000 1.372064 1.201725 3.845863 3.591490 3.093689 5.401252 1.538832 2.433072 2.359097 0.000000 3.461193 3.085860 3.169221 3.264022 1.277359 3.452951 1.514821 2.562964 3.505770 2.499743 0.000000 2.399822 4.306285 6.613635 6.528318 3.560548 6.801949 3.443998 2.569407 1.513205 3.301506 3.978667 0.000000 4.734938 3.755959 2.331341 2.459006 2.499438 2.607112 2.584475 3.819688 4.921910 3.538283 1.546767 5.518910 0.000000 4.761182 3.204752 1.357156 1.204907 3.616051 3.481171 2.925531 4.407300 5.318552 3.405950 2.521589 6.149826 1.532290 0.000000 5.559018 4.893959 3.532916 2.909228 3.354933 1.154219 3.184997 4.064896 5.445699 4.483181 2.457172 6.133600 1.452998 2.466661 0.000000 5.566068 3.383844 1.483408 2.751703 5.168462 5.844004 4.633061 6.158319 6.605056 4.282700 4.373829 7.348905 3.720449 2.421456 4.840407 0.000000 6.761715 4.587276 2.357707 4.118872 5.974358 6.811457 5.912605 7.427921 7.824109 5.530240 5.398368 8.387569 4.662123 3.603078 5.809967 1.509795 0.000000 3.117469 2.825739 3.703030 2.397104 3.335869 3.575919 1.125399 2.188001 3.250886 2.168793 2.177858 4.438273 2.597494 2.582219 2.898721 4.441981 5.838102 0.000000 3.263330 4.418460 5.685003 5.112158 2.663389 4.398078 2.206717 1.107104 2.201240 3.273756 2.608567 2.614264 3.884107 4.812611 3.975408 6.725455 7.890059 2.916753 0.000000 3.085866 4.247351 5.868067 4.674823 3.942142 4.585984 2.188173 1.104908 2.199172 3.130288 3.351954 3.396813 4.339193 4.804442 4.285218 6.656772 8.017950 2.307099 1.764520 0.000000 2.035696 4.138771 6.817670 6.054243 4.693172 6.757271 3.266866 2.226840 1.109882 3.090425 4.492705 2.197389 5.821998 6.094962 6.225741 7.330600 8.618846 3.809635 2.937222 2.377526 0.000000 2.744124 4.161904 6.043220 6.265727 2.704283 6.395702 3.289380 2.756087 2.175296 3.255394 3.395405 1.103116 4.930580 5.699983 5.650220 6.895709 7.810050 4.388484 2.570697 3.770214 3.117309 0.000000 3.373105 5.329523 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S 1.13241 0.85923 0.95753 0.87852 1.01131 1.17350 1.24039 0.14481 0.35634 0.43857 1.13243 0.85921 0.97329 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0.06872 0.05681 1.17453 0.81369 0.77495 0.31141 0.80524 0.95164 0.80722 0.21945 0.11144 0.20901 1.17442 0.81414 0.75116 0.62478 0.92325 0.80324 0.85983 0.12839 0.08628 0.08506 1.17419 0.81436 0.72701 0.67515 0.90827 0.91864 0.90840 0.17781 0.19206 0.18640 0.49838 0.18392 0.50794 0.23738 0.51380 0.23577 0.51606 0.24160 0.50480 0.22619 0.51195 0.27024 0.50979 0.25011 0.49009 0.21582 0.50645 0.23986 0.50738 0.22038 0.51079 0.25264 0.50956 0.27041 0.51119 0.26038 0.50977 0.25602 -0.7297 -1.0007 2.3648 2.6695 -85.5796 -118.7525 -96.2797 -14.6636 4.6349 -2.3217 14.6244 -18.5486 3.9242 -14.6636 4.6349 -2.3217 1.2200 -68.7309 27.2210 2.5877 -15.8259 -7.6492 -0.1200 8.4449 0.7173 13.5743 -3177.7575 -1873.3651 -539.9218 13.4103 -69.9261 -33.7982 -175.2435 -69.9378 -113.7858 -808.6223 -687.1601 -369.3774 -36.4832 -52.7134 18.8739 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 0 224.12869999999987 AuxInfo=1/0/N:17,12,16,8,15,9,7,13,11,14,10,6,5,4,2,3,1/CRV:5.2,9.3,10.3,11.3,12.1,13.2,14.1,15.1/rA:31OO1OO1N2N1CCCC3C3CCC3C2CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s1s2s7;s5s7;s9;s11;s3s4s13;s6s13;s3;s16;s7;s8;s8;s9;s12;s12;s12;s13;s5;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311935 0.000000 5.112977 3.163167 0.000000 4.989609 3.240707 2.340621 0.000000 3.719304 3.783934 3.873440 4.569060 0.000000 6.349494 5.743038 4.746920 3.668570 4.388128 0.000000 2.417103 2.512438 3.867544 3.331843 2.448404 3.934676 0.000000 2.440462 3.673574 5.378588 4.794701 2.974340 4.632548 1.549954 0.000000 1.508981 3.584409 5.944405 5.668719 3.569736 6.120031 2.485367 1.560673 0.000000 1.388787 1.243209 3.804443 3.630202 3.138367 5.316616 1.558284 2.461689 2.399517 0.000000 3.463212 3.092460 3.157071 3.350486 1.299515 3.492955 1.530612 2.601125 3.513414 2.511615 0.000000 2.465245 4.445071 6.504552 6.692897 3.509262 6.892762 3.485414 2.607084 1.529527 3.382598 3.985573 0.000000 4.742306 3.689855 2.379620 2.486755 2.532062 2.665188 2.627695 3.904943 4.965352 3.533632 1.562966 5.545592 0.000000 4.780647 3.064617 1.376235 1.246900 3.627045 3.555982 3.054499 4.574181 5.413893 3.404614 2.555967 6.193516 1.550978 0.000000 5.538866 4.748971 3.627019 2.889140 3.445111 1.192422 3.154081 4.129369 5.488635 4.415121 2.478354 6.202378 1.473243 2.498705 0.000000 5.538525 3.285069 1.508000 2.799988 5.146808 5.966004 4.774873 6.292670 6.641229 4.294978 4.413109 7.295946 3.784933 2.445794 4.918686 0.000000 6.315819 4.192769 2.430537 4.280026 5.727711 7.154081 5.850239 7.299782 7.468013 5.226721 5.294771 7.876748 4.781979 3.708355 6.052074 1.522835 0.000000 3.147667 2.798308 3.868056 2.666640 3.326923 3.422899 1.104069 2.213615 3.301519 2.154625 2.158004 4.486730 2.620000 2.772457 2.794219 4.676153 5.951515 0.000000 3.287126 4.478567 5.729088 5.353629 2.662362 4.506445 2.204357 1.100755 2.200678 3.303233 2.641550 2.636542 3.965989 4.958128 4.082497 6.823741 7.744296 2.913477 0.000000 3.072329 4.250929 6.007423 4.999505 3.967801 4.644616 2.185339 1.102621 2.204826 3.108726 3.404453 3.433623 4.460018 5.029541 4.379642 6.849003 7.990988 2.340324 1.789628 0.000000 2.077727 4.248879 6.845226 6.325673 4.650736 6.788357 3.297160 2.220928 1.103282 3.137347 4.505825 2.184594 5.885289 6.240948 6.274491 7.430762 8.316030 3.889788 2.906064 2.362839 0.000000 2.780224 4.273143 5.865346 6.356359 2.639419 6.488447 3.311737 2.789748 2.173895 3.317074 3.380669 1.103245 4.921362 5.677749 5.704888 6.769307 7.242987 4.400158 2.605176 3.806725 3.096968 0.000000 3.426911 5.445637 7.368820 7.437091 4.053356 7.149339 4.128621 2.939740 2.166918 4.312339 4.594796 1.106063 6.139278 6.953951 6.603748 8.257128 8.876686 5.062653 2.674090 3.582019 2.508276 1.794582 0.000000 2.658423 4.698971 7.003772 7.325162 4.324477 7.886896 4.281012 3.548394 2.177106 3.803649 4.819326 1.103345 6.356064 6.840488 7.135460 7.627653 8.081235 5.264957 3.719685 4.306585 2.539939 1.802203 1.790721 0.000000 5.468881 4.378523 2.433796 3.283751 2.646723 3.204864 3.540303 4.721387 5.687223 4.316970 2.180842 6.026450 1.105095 2.162542 2.114910 3.938364 4.639685 3.693568 4.612313 5.385219 6.681826 5.241611 6.605913 6.806863 0.000000 4.692438 4.491325 3.870414 4.914516 1.040235 4.519866 3.371862 3.976689 4.593414 4.035012 1.972796 4.389066 2.631041 3.820748 3.569828 5.239320 5.645987 4.123684 3.555412 4.929867 5.677799 3.413841 4.871685 5.150591 2.300774 0.000000 4.775242 2.467277 2.104171 2.775017 5.119515 6.168631 4.355730 5.810508 6.000328 3.608677 4.333699 6.760240 4.019972 2.672823 5.136769 1.102776 2.202492 4.262109 6.481600 6.318950 6.694857 6.373139 7.758315 7.013879 4.405816 5.418516 0.000000 6.331889 4.060298 2.123988 2.700298 5.919933 5.962135 5.357581 6.900175 7.392237 5.034416 5.049567 8.167939 4.162148 2.697887 5.045953 1.104381 2.203172 5.045544 7.449419 7.329416 8.127582 7.678450 9.092527 8.556159 4.352838 5.990645 1.803264 0.000000 6.872883 4.711054 3.401741 4.928872 6.718756 8.067114 6.641059 8.077829 8.139565 5.855906 6.248189 8.599762 5.771397 4.568619 6.995713 2.157365 1.105153 6.687229 8.611023 8.720434 8.910665 8.042363 9.638254 8.708562 5.706093 6.698885 2.555140 2.555212 0.000000 7.147228 5.076065 2.696428 4.679675 6.022840 7.197901 6.425351 7.888780 8.187826 6.008652 5.653122 8.526442 4.930365 4.001149 6.132559 2.182797 1.103635 6.509052 8.219077 8.596877 9.093688 7.798388 9.476333 8.802137 4.572691 5.758201 3.118984 2.551791 1.790079 0.000000 5.815599 3.919564 2.677128 4.714277 5.242953 7.364262 5.616238 6.956029 6.959541 4.876925 5.024828 7.195234 4.808444 3.978353 6.202914 2.174343 1.103010 5.918393 7.354722 7.751771 7.841222 6.524397 8.210424 7.319178 4.622690 5.166280 2.538157 3.113879 1.788154 1.794141 0.000000 0.6133358 0.3558359 0.2711064 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= 194 194 194 194 194 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 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= 8515 NPrTT= 43764 LenC2= 7761 LenP2D= 25639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.08D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -836.476970932820 -836.588775238941 -0.111804306121 -836.706193332198 -0.117418093258 -835.999389797510 0.706803534688 -836.816358905496 -0.816969107986 -836.862356415069 -0.045997509574 -836.873504843976 -0.011148428906 -836.874092867047 -0.000588023071 -836.874186371320 -0.000093504274 -836.874190745695 -0.000004374374 -836.874194607117 -0.000003861423 -836.874194024171 0.000000582947 -836.874194965726 -0.000000941555 -836.874195027280 -0.000000061554 -836.874195048141 -0.000000020861 -836.874195050852 -0.000000002711 -836.874195051018 -0.000000000166 -836.874195051052 -0.000000000034 -836.874195051062 -0.000000000010 -836.874195051 19 8.339019613208e+02 -4.450098589007e+03 1.532215372336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.87098855e-01 -3.93723292e-01 9.30394656e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007068766 -0.005510498 -0.004104174 0.056679343 -0.041227844 -0.004100062 -0.000230686 -0.006788474 0.012696187 0.001728848 0.021192548 -0.064738808 -0.028704552 -0.009557626 0.000042345 0.000900980 0.086507150 -0.010599782 0.002030554 0.014564636 -0.011045246 -0.006947185 0.015214684 -0.000086191 -0.010523081 0.000164248 -0.005728312 -0.031342302 0.029277019 0.000527247 0.014090274 0.003658424 -0.005266976 -0.005787146 -0.006489749 0.010042350 0.010997903 -0.003456860 0.019758247 -0.002109722 -0.009339478 0.051966727 -0.001283832 -0.073276892 0.008548180 -0.001981859 -0.004118292 -0.000487441 0.006469341 -0.008351538 0.002460705 -0.004574367 -0.008257211 0.009809531 0.001071746 -0.004706749 -0.001108725 0.001366174 -0.002441147 -0.001242844 -0.001272830 0.003629237 0.005969809 0.003358943 0.002680158 -0.000999250 -0.004691137 0.005373597 -0.000575435 -0.002587129 -0.002032764 -0.003272326 -0.007785392 0.002654387 -0.014153332 0.012894231 0.003281010 0.011084988 0.004458987 0.000163503 -0.001952399 -0.000155350 -0.001857088 -0.000599831 0.001635686 -0.003309115 -0.002988943 0.002649881 0.003562557 -0.000715056 -0.003287554 -0.001201836 0.000858816 0.086507150 0.018350776 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -836.892072683090 -836.892146145470 -0.000073462380 -836.892138616877 0.000007528593 -836.892147384343 -0.000008767467 -836.892147569371 -0.000000185027 -836.892147594466 -0.000000025095 -836.892147599606 -0.000000005140 -836.892147599888 -0.000000000282 -836.892147599940 -0.000000000052 -836.892147599984 -0.000000000044 -836.892147600 10 8.329784279286e+02 -4.428013325507e+03 1.521830795590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.825120 -18.815963 -18.782248 -18.771915 -14.036542 -14.028535 -10.056126 -10.043489 -10.006357 -9.991673 -9.979593 -9.970912 -9.961131 -9.951990 -9.927472 -9.900002 -9.895226 -1.029485 -1.019273 -0.953770 -0.951890 -0.880343 -0.855960 -0.764008 -0.751578 -0.713490 -0.706204 -0.628448 -0.601367 -0.584167 -0.551807 -0.533963 -0.511021 -0.506208 -0.486020 -0.479323 -0.461903 -0.444308 -0.431578 -0.416348 -0.412797 -0.397112 -0.389434 -0.384423 -0.377602 -0.367533 -0.365874 -0.356769 -0.352865 -0.331808 -0.326687 -0.324053 -0.321632 -0.319790 -0.313321 -0.313039 -0.309401 -0.302738 -0.272904 -0.262078 -0.256408 -0.242257 -0.237958 -0.097276 -0.067817 -0.057742 -0.035931 -0.018828 0.026343 0.038685 0.052121 0.068445 0.076971 0.087134 0.093655 0.097169 0.104751 0.106154 0.122737 0.127747 0.130020 0.139166 0.144443 0.155708 0.160053 0.165969 0.175317 0.178115 0.183935 0.186197 0.190357 0.196260 0.216391 0.220878 0.224821 0.235522 0.247128 0.254719 0.263607 0.268011 0.274561 0.277493 0.282905 0.292205 0.295744 0.301411 0.317354 0.317834 0.324941 0.334352 0.347726 0.351913 0.366721 0.374966 0.381847 0.394230 0.401788 0.407565 0.409993 0.425068 0.448914 0.451884 0.462639 0.469024 0.471983 0.476288 0.500342 0.504600 0.525069 0.529585 0.548960 0.557706 0.571848 0.604687 0.621867 0.644093 0.662787 0.700982 0.719198 0.732358 0.773927 0.788705 0.802784 0.811482 0.820711 0.832491 0.849958 0.865556 0.871000 0.883489 0.898964 0.905571 0.932387 0.938501 0.953090 0.959780 0.992237 1.022741 1.033046 1.036558 1.058933 1.063256 1.076470 1.084121 1.093512 1.104766 1.130357 1.136253 1.169991 1.216556 1.240350 1.273917 1.308378 1.325515 1.366228 1.382155 1.459436 1.667716 1.725441 1.736693 1.801422 22.324752 22.433040 22.471758 22.495723 22.512072 22.550601 22.585845 22.608541 22.620108 22.631759 22.659517 31.465402 31.490542 41.485937 41.517305 41.546231 41.555503 29.115265 29.115409 29.116469 29.116459 22.047852 22.046419 15.956481 15.956302 15.956417 15.954945 15.960322 15.948614 15.959199 15.955303 15.956290 15.956477 15.955808 2.490947 2.481198 2.814411 2.740347 1.890432 2.227125 1.683734 1.567891 1.574639 1.554328 1.448163 1.650511 1.733057 1.531201 1.625548 1.584799 1.421383 1.470690 1.519075 1.250192 1.298081 1.413549 1.846800 2.096137 1.433340 1.465139 1.552775 1.419332 1.633327 1.498628 1.228065 1.353253 1.615942 1.326276 1.609023 1.886226 1.534818 1.651056 1.541190 1.725559 1.877949 2.186862 2.329351 2.171130 2.084224 2.377480 1.946948 2.195921 2.285867 1.828382 2.006023 1.939468 2.167021 1.519502 1.475671 1.397968 1.339344 1.253033 1.327919 1.361365 1.263100 1.659957 1.783895 1.598868 1.491534 1.676723 1.050979 1.168818 1.225957 1.558265 1.470992 1.303571 1.204899 1.543575 1.546686 1.397166 1.414887 1.480798 1.656756 1.687726 1.713334 1.676408 1.707439 1.575849 1.590203 1.606069 1.588049 1.884226 1.624064 1.351621 2.161111 2.013785 1.860264 1.685981 1.990258 2.010136 1.706934 2.149606 2.209655 2.195457 1.856952 2.243256 1.926966 2.357292 1.848771 2.191856 2.207527 2.108341 2.238418 2.131474 1.674363 2.282797 2.870152 2.106270 2.178195 2.346597 2.133491 2.050427 2.426536 2.076568 2.459372 2.549476 2.528671 2.631959 3.081129 2.973380 2.693144 2.833333 2.814773 2.697245 2.824578 2.912387 2.929186 2.919436 2.999723 2.852841 2.916188 2.986013 3.024244 2.938794 3.004062 2.859911 2.662446 2.840639 2.810729 2.814653 2.585425 2.649940 2.822602 3.071859 2.976599 2.810695 2.793614 2.894982 2.760382 3.425674 3.347256 3.012146 3.038477 3.669393 5.025639 5.309832 5.273068 5.344806 57.411552 57.398912 57.412136 57.405746 57.408934 57.412815 57.392827 57.387571 57.387435 57.379022 57.385815 80.060983 80.066429 105.849878 105.845059 105.839679 105.840072 8.329784279286D+02 PT3238S 2018-03-25T14:22:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.192600 -0.189991 -0.245888 -0.189482 -0.267817 0.046536 -0.341637 -0.498162 -0.032909 0.192646 0.157631 -0.718445 -0.391478 0.251664 -0.178586 -0.250541 -0.682283 0.317708 0.254679 0.250431 0.242339 0.269010 0.217811 0.240106 0.294095 0.253689 0.272242 0.236567 0.220026 0.228426 0.234215 0.00000 -14.02853 -10.05613 -10.04349 -10.00636 -9.99167 -9.97959 -9.97091 -9.96113 -9.95199 -9.92747 -9.90000 -9.89523 -1.02948 -1.01927 -0.95377 -0.95189 -0.88034 -0.85596 -0.76401 -0.75158 -0.71349 -0.70620 -0.62845 -0.60137 -0.58417 -0.55181 -0.53396 -0.51102 -0.50621 -0.48602 -0.47932 -0.46190 -0.44431 -0.43158 -0.41635 -0.41280 -0.39711 -0.38943 -0.38442 -0.37760 -0.36753 -0.36587 -0.35677 -0.35286 -0.33181 -0.32669 -0.32405 -0.32163 -0.31979 -0.31332 -0.31304 -0.30940 -0.30274 -0.27290 -0.26208 -0.25641 -0.24226 -0.23796 -0.09728 -0.06782 -0.05774 -0.03593 -0.01883 0.02634 0.03868 0.05212 0.06845 0.07697 0.08713 0.09366 0.09717 0.10475 0.10615 0.12274 0.12775 0.13002 0.13917 0.14444 0.15571 0.16005 0.16597 0.17532 0.17811 0.18394 0.18620 0.19036 0.19626 0.21639 0.22088 0.22482 0.23552 0.24713 0.25472 0.26361 0.26801 0.27456 0.27749 0.28290 0.29221 0.29574 0.30141 0.31735 0.31783 0.32494 0.33435 0.34773 0.35191 0.36672 0.37497 0.38185 0.39423 0.40179 0.40756 0.40999 0.42507 0.44891 0.45188 0.46264 0.46902 0.47198 0.47629 0.50034 0.50460 0.52507 0.52959 0.54896 0.55771 0.57185 0.60469 0.62187 0.64409 0.66279 0.70098 0.71920 0.73236 0.77393 0.78870 0.80278 0.81148 0.82071 0.83249 0.84996 0.86556 0.87100 0.88349 0.89896 0.90557 0.93239 0.93850 0.95309 0.95978 0.99224 1.02274 1.03305 1.03656 1.05893 1.06326 1.07647 1.08412 1.09351 1.10477 1.13036 1.13625 1.16999 1.21656 1.24035 1.27392 1.30838 1.32551 1.36623 1.38216 1.45944 1.66772 1.72544 1.73669 1.80142 22.32475 22.43304 22.47176 22.49572 22.51207 22.55060 22.58585 22.60854 22.62011 22.63176 22.65952 31.46540 31.49054 41.48594 41.51730 41.54623 41.55550 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 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6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S 1.13245 0.85921 0.95937 0.88824 0.98796 1.18336 1.23053 0.14784 0.37588 0.43816 1.13251 0.85915 0.97571 0.85395 1.13260 1.20877 1.04102 0.28942 0.35838 0.37037 1.13241 0.85924 0.95246 0.90222 1.18816 1.03998 1.18448 0.38847 0.21786 0.39325 1.13255 0.85910 0.97882 0.86020 1.10290 1.21371 1.05407 0.38902 0.40586 0.21159 1.15984 0.83029 0.89155 0.80399 1.10540 0.86758 0.93372 0.31945 0.30729 0.05579 1.16048 0.82957 0.95832 0.75555 0.81583 1.05565 0.82472 0.21728 0.15480 0.21087 1.17425 0.81403 0.72436 0.65270 0.90047 0.87272 0.88530 0.07130 0.11752 0.12039 1.17426 0.81418 0.72386 0.67089 0.82696 0.89047 0.95709 0.06049 0.13350 0.23572 1.17454 0.81403 0.75386 0.55423 0.81494 0.77077 0.92884 0.04665 0.04322 0.12781 1.17466 0.81388 0.80534 0.25449 0.81309 0.87745 0.74030 0.02592 0.12408 0.15802 1.17461 0.81384 0.77678 0.38092 0.84199 0.74007 0.89991 0.07703 0.19066 -0.05186 1.17422 0.81433 0.72669 0.69223 0.92003 0.92160 0.88295 0.20447 0.21098 0.14941 1.17426 0.81394 0.72528 0.69796 0.89230 0.83218 0.94388 0.06115 0.06425 0.16036 1.17459 0.81395 0.80124 0.24331 0.78190 0.80431 0.85914 0.13307 0.07323 0.05070 1.17460 0.81375 0.77933 0.34192 0.78960 0.93210 0.79397 0.22250 0.10357 0.20849 1.17445 0.81416 0.75177 0.62470 0.91948 0.79604 0.85597 0.14416 0.05808 0.09724 1.17421 0.81437 0.72618 0.68415 0.93029 0.88900 0.90459 0.21940 0.15528 0.17998 0.50761 0.17891 0.50952 0.23567 0.51411 0.23646 0.51827 0.24093 0.50410 0.22427 0.50741 0.28071 0.50829 0.25543 0.50150 0.20641 0.50166 0.25404 0.50818 0.21639 0.51283 0.25767 0.50641 0.27560 0.50896 0.26645 0.50806 0.25319 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 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.203012 -0.221883 -0.258534 -0.207817 -0.274900 0.016931 -0.333044 -0.487429 -0.028888 0.212786 0.156048 -0.696903 -0.365552 0.264571 -0.159841 -0.236061 -0.677442 0.313473 0.254805 0.249434 0.240802 0.271629 0.211880 0.236287 0.292089 0.244300 0.275432 0.229508 0.217987 0.224595 0.238747 0.00000 -4.78972432e-01 -5.37187239e-01 1.09186013e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2174 -1.3654 2.7752 3.3239 -83.6880 -118.2310 -98.6432 -13.5209 6.5009 -0.5701 16.4994 -18.0436 1.5442 -13.5209 6.5009 -0.5701 -15.4689 -97.3239 34.0683 0.0904 -25.6937 -3.3310 -2.7587 5.4502 10.5839 16.3300 -2993.4385 -2065.9388 -563.6612 -10.4405 -33.9520 -51.4737 -114.2032 -30.3562 -78.5674 -799.1076 -667.7827 -393.1505 -16.3320 -32.1672 11.1579 0 -836.8921476 8.07E-9 6.347E-5 12.266908,-13.4149736,1.1480655,-10.0524843,4.8332753,-0.4238473 C01 [X(C11H14N2O4)] -0.4789724 -0.5371872 1.0918601 @ -0.000000895 0.000034014 -0.000031786 -0.000080625 0.000007800 0.000003373 0.000012201 -0.000049256 0.000015867 -0.000013407 -0.000046147 0.000187868 0.000016641 -0.000009057 0.000086586 0.000013746 -0.000314620 0.000041355 -0.000063565 -0.000099404 0.000053259 0.000007219 0.000031589 -0.000033059 0.000006994 0.000015126 -0.000022109 0.000131930 -0.000001900 0.000022169 -0.000040932 0.000134344 -0.000066736 0.000000590 -0.000017342 0.000066573 0.000054661 0.000055630 -0.000122287 -0.000034686 0.000137585 -0.000180585 -0.000023808 0.000213304 -0.000014310 0.000055163 0.000019823 0.000048821 -0.000008133 -0.000014568 0.000032123 0.000036839 0.000028034 -0.000036347 0.000010364 -0.000043249 0.000009621 0.000005524 -0.000034203 0.000011584 -0.000022061 -0.000017340 0.000000004 -0.000036788 0.000014655 -0.000030140 0.000000943 -0.000017677 0.000012919 0.000011829 0.000022029 0.000009802 0.000003538 -0.000004901 0.000050458 -0.000007167 -0.000038709 -0.000013212 -0.000036025 0.000009064 -0.000033765 -0.000014832 -0.000020302 -0.000016997 0.000007560 0.000000149 -0.000002645 -0.000032162 -0.000003458 -0.000031200 0.000039345 0.000008986 -0.000017206 224.12869999999987 AuxInfo=1/0/N:17,12,16,8,15,9,7,13,11,14,10,6,5,4,2,3,1/CRV:5.2,9.3,10.3,11.3,12.1,13.2,14.1,15.1/rA:31OO1OO1N2N1CCCC3C3CCC3C2CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s1s2s7;s5s7;s9;s11;s3s4s13;s6s13;s3;s16;s7;s8;s8;s9;s12;s12;s12;s13;s5;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000278353 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:17,12,16,8,15,9,7,13,11,14,10,6,5,4,2,3,1/CRV:5.2,9.3,10.3,11.3,12.1,13.2,14.1,15.1/rA:31OO1OO1N2N1CCCC3C3CCC3C2CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s1s2s7;s5s7;s9;s11;s3s4s13;s6s13;s3;s16;s7;s8;s8;s9;s12;s12;s12;s13;s5;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22499.inp" -scrdir="/scratch/" chk=000278353-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 000278353 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000309 0.000081 0.053436 0.020109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.914783e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1236.3119791447 198 464 198 63 63 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 0 224.12869999999987 AuxInfo=1/0/N:17,12,16,8,15,9,7,13,11,14,10,6,5,4,2,3,1/CRV:5.2,9.3,10.3,11.3,12.1,13.2,14.1,15.1/rA:31OO1OO1N2N1CCCC3C3CCC3C2CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s1s2s7;s5s7;s9;s11;s3s4s13;s6s13;s3;s16;s7;s8;s8;s9;s12;s12;s12;s13;s5;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311935 0.000000 5.112977 3.163167 0.000000 4.989610 3.240707 2.340621 0.000000 3.719304 3.783935 3.873440 4.569060 0.000000 6.349494 5.743038 4.746919 3.668569 4.388127 0.000000 2.417103 2.512437 3.867544 3.331843 2.448405 3.934675 0.000000 2.440461 3.673573 5.378588 4.794701 2.974340 4.632548 1.549953 0.000000 1.508980 3.584408 5.944404 5.668718 3.569736 6.120030 2.485367 1.560672 0.000000 1.388787 1.243209 3.804443 3.630202 3.138367 5.316616 1.558284 2.461688 2.399517 0.000000 3.463212 3.092460 3.157071 3.350485 1.299515 3.492955 1.530612 2.601125 3.513413 2.511615 0.000000 2.465244 4.445071 6.504552 6.692897 3.509262 6.892762 3.485414 2.607084 1.529528 3.382598 3.985573 0.000000 4.742306 3.689855 2.379620 2.486754 2.532062 2.665188 2.627694 3.904942 4.965352 3.533632 1.562966 5.545592 0.000000 4.780647 3.064617 1.376235 1.246900 3.627045 3.555982 3.054499 4.574181 5.413893 3.404615 2.555967 6.193516 1.550978 0.000000 5.538867 4.748972 3.627019 2.889139 3.445111 1.192422 3.154081 4.129370 5.488635 4.415121 2.478354 6.202379 1.473243 2.498705 0.000000 5.538526 3.285070 1.508001 2.799988 5.146808 5.966004 4.774873 6.292670 6.641229 4.294979 4.413110 7.295946 3.784933 2.445793 4.918686 0.000000 6.315819 4.192770 2.430537 4.280026 5.727710 7.154081 5.850239 7.299781 7.468013 5.226721 5.294771 7.876748 4.781979 3.708354 6.052074 1.522835 0.000000 3.147667 2.798308 3.868056 2.666640 3.326923 3.422899 1.104069 2.213614 3.301519 2.154625 2.158004 4.486731 2.619999 2.772457 2.794219 4.676153 5.951514 0.000000 3.287125 4.478567 5.729088 5.353628 2.662361 4.506445 2.204357 1.100755 2.200678 3.303233 2.641549 2.636541 3.965988 4.958128 4.082497 6.823741 7.744296 2.913477 0.000000 3.072328 4.250929 6.007423 4.999505 3.967801 4.644616 2.185339 1.102622 2.204825 3.108726 3.404453 3.433623 4.460018 5.029542 4.379643 6.849003 7.990988 2.340325 1.789628 0.000000 2.077727 4.248879 6.845226 6.325673 4.650737 6.788357 3.297160 2.220928 1.103282 3.137347 4.505825 2.184594 5.885290 6.240949 6.274492 7.430763 8.316031 3.889789 2.906064 2.362839 0.000000 2.780224 4.273143 5.865346 6.356359 2.639419 6.488447 3.311738 2.789748 2.173895 3.317075 3.380669 1.103245 4.921362 5.677749 5.704888 6.769307 7.242987 4.400159 2.605176 3.806726 3.096968 0.000000 3.426911 5.445636 7.368819 7.437090 4.053356 7.149338 4.128621 2.939740 2.166918 4.312339 4.594796 1.106063 6.139278 6.953951 6.603749 8.257128 8.876686 5.062652 2.674090 3.582019 2.508276 1.794582 0.000000 2.658422 4.698970 7.003771 7.325161 4.324477 7.886895 4.281012 3.548394 2.177106 3.803649 4.819325 1.103344 6.356064 6.840488 7.135460 7.627653 8.081235 5.264957 3.719684 4.306584 2.539939 1.802203 1.790721 0.000000 5.468882 4.378524 2.433796 3.283751 2.646723 3.204864 3.540303 4.721387 5.687223 4.316971 2.180843 6.026451 1.105096 2.162542 2.114910 3.938364 4.639685 3.693568 4.612314 5.385220 6.681827 5.241612 6.605913 6.806863 0.000000 4.692438 4.491326 3.870414 4.914516 1.040235 4.519866 3.371862 3.976689 4.593414 4.035013 1.972797 4.389066 2.631042 3.820748 3.569829 5.239321 5.645987 4.123684 3.555411 4.929868 5.677800 3.413841 4.871684 5.150591 2.300774 0.000000 4.775242 2.467277 2.104171 2.775017 5.119515 6.168631 4.355729 5.810507 6.000328 3.608677 4.333698 6.760240 4.019972 2.672823 5.136769 1.102776 2.202492 4.262108 6.481599 6.318950 6.694857 6.373138 7.758315 7.013878 4.405815 5.418516 0.000000 6.331890 4.060298 2.123989 2.700298 5.919934 5.962135 5.357581 6.900175 7.392237 5.034417 5.049568 8.167939 4.162148 2.697887 5.045954 1.104381 2.203172 5.045544 7.449419 7.329416 8.127582 7.678451 9.092527 8.556159 4.352839 5.990646 1.803265 0.000000 6.872884 4.711054 3.401742 4.928873 6.718757 8.067115 6.641059 8.077829 8.139565 5.855906 6.248190 8.599762 5.771398 4.568619 6.995714 2.157366 1.105153 6.687229 8.611023 8.720435 8.910666 8.042363 9.638254 8.708562 5.706093 6.698885 2.555140 2.555212 0.000000 7.147229 5.076066 2.696428 4.679675 6.022840 7.197901 6.425351 7.888779 8.187826 6.008652 5.653122 8.526442 4.930365 4.001148 6.132559 2.182798 1.103636 6.509052 8.219077 8.596877 9.093688 7.798388 9.476333 8.802137 4.572690 5.758201 3.118984 2.551791 1.790079 0.000000 5.815599 3.919564 2.677127 4.714276 5.242953 7.364262 5.616238 6.956028 6.959541 4.876925 5.024828 7.195233 4.808444 3.978352 6.202914 2.174343 1.103009 5.918393 7.354721 7.751770 7.841222 6.524397 8.210424 7.319178 4.622690 5.166281 2.538156 3.113878 1.788154 1.794141 0.000000 C11H14N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:17,12,16,8,15,9,7,13,11,14,10,6,5,4,2,3,1/CRV:5.2,9.3,10.3,11.3,12.1,13.2,14.1,15.1/rA:31OO1OO1N2N1CCCC3C3CCC3C2CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s1s2s7;s5s7;s9;s11;s3s4s13;s6s13;s3;s16;s7;s8;s8;s9;s12;s12;s12;s13;s5;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6133359 0.3558359 0.2711064 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= 8515 NPrTT= 43764 LenC2= 7761 LenP2D= 25639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.08D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -836.491596531019 -836.588242816524 -0.096646285504 -836.694511934695 -0.106269118171 -835.941673120915 0.752838813779 -836.837927726977 -0.896254606062 -836.869245624651 -0.031317897674 -836.891358754481 -0.022113129830 -836.891964411836 -0.000605657355 -836.892135098065 -0.000170686229 -836.892141756053 -0.000006657987 -836.892090845208 0.000050910844 -836.892088474222 0.000002370987 -836.892091372261 -0.000002898040 -836.892091338985 0.000000033276 -836.892091397347 -0.000000058362 -836.892091407409 -0.000000010062 -836.892091407927 -0.000000000518 -836.892091407985 -0.000000000058 -836.892091407965 0.000000000020 -836.892091408 19 8.329787801838e+02 -4.428013796680e+03 1.521830945943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023981. 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= 19701 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= 8.86D-15 1.04D-09 XBig12= 1.75D+02 6.17D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 1.14D+02 3.17D+00. 93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 6.27D-01 7.56D-02. 93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 5.08D-04 1.88D-03. 66 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 7.28D-08 5.41D-05. 9 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 1.05D-11 2.69D-07. 3 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 1.23D-15 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 450 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.437 -6.402 140.804 -5.478 -6.438 119.157 242.229 -17.327 242.355 -18.718 -25.768 243.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1982.900S 2018-03-25T14:31:10.000+02:00 -18.82512 -18.81597 -18.78223 -18.77192 -14.03654 -14.02852 -10.05611 -10.04349 -10.00635 -9.99166 -9.97960 -9.97090 -9.96113 -9.95199 -9.92747 -9.90001 -9.89523 -1.02948 -1.01928 -0.95376 -0.95189 -0.88034 -0.85595 -0.76400 -0.75158 -0.71350 -0.70620 -0.62845 -0.60137 -0.58417 -0.55181 -0.53396 -0.51102 -0.50620 -0.48601 -0.47932 -0.46190 -0.44431 -0.43158 -0.41635 -0.41279 -0.39712 -0.38944 -0.38442 -0.37760 -0.36753 -0.36587 -0.35677 -0.35287 -0.33181 -0.32669 -0.32405 -0.32163 -0.31979 -0.31332 -0.31304 -0.30940 -0.30274 -0.27290 -0.26208 -0.25640 -0.24225 -0.23796 -0.09728 -0.06781 -0.05775 -0.03592 -0.01882 0.02635 0.03868 0.05213 0.06843 0.07694 0.08714 0.09366 0.09717 0.10475 0.10616 0.12274 0.12775 0.13004 0.13916 0.14445 0.15572 0.16005 0.16596 0.17531 0.17813 0.18393 0.18617 0.19036 0.19626 0.21639 0.22089 0.22480 0.23554 0.24714 0.25473 0.26361 0.26801 0.27456 0.27747 0.28292 0.29221 0.29575 0.30143 0.31737 0.31783 0.32495 0.33435 0.34775 0.35190 0.36672 0.37499 0.38188 0.39426 0.40185 0.40755 0.41001 0.42508 0.44894 0.45189 0.46265 0.46910 0.47197 0.47628 0.50037 0.50460 0.52505 0.52961 0.54895 0.55769 0.57184 0.60469 0.62185 0.64410 0.66279 0.70098 0.71919 0.73236 0.77390 0.78870 0.80279 0.81149 0.82072 0.83243 0.84995 0.86556 0.87102 0.88349 0.89895 0.90558 0.93239 0.93850 0.95310 0.95978 0.99225 1.02273 1.03304 1.03655 1.05893 1.06326 1.07645 1.08412 1.09351 1.10477 1.13036 1.13626 1.16998 1.21656 1.24035 1.27391 1.30840 1.32552 1.36623 1.38217 1.45945 1.66770 1.72543 1.73671 1.80143 22.32476 22.43304 22.47176 22.49573 22.51207 22.55061 22.58585 22.60855 22.62011 22.63175 22.65952 31.46541 31.49055 41.48593 41.51730 41.54625 41.55550 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 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.202985 -0.221895 -0.258527 -0.207889 -0.274959 0.016920 -0.332712 -0.487647 -0.028733 0.212628 0.156015 -0.696920 -0.365452 0.264665 -0.159845 -0.236055 -0.677417 0.313398 0.254823 0.249421 0.240783 0.271620 0.211881 0.236289 0.292074 0.244293 0.275411 0.229510 0.217989 0.224583 0.238735 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 O O O O N N C C C C C C C C C C C -0.202985 -0.221895 -0.258527 -0.207889 -0.030666 0.016920 -0.019314 0.016597 0.212050 0.212628 0.156015 0.022870 -0.073379 0.264665 -0.159845 0.268866 0.003890 0.00000 -3.85051513e-01 -3.80148397e-01 1.19049023e+00 1.56437142e+02 -6.40167162e+00 1.40804276e+02 -5.47781235e+00 -6.43784186e+00 1.19156710e+02 -9.5700 -7.7009 -6.9706 -0.0009 -0.0007 -0.0006 22.1458 37.4948 48.9930 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9978 37.2810 48.9848 61.4351 84.9070 93.1663 95.3409 113.3941 119.6653 150.4501 165.7172 188.2628 238.7639 246.3774 259.6969 309.6222 327.9551 335.0945 382.0197 396.4072 407.1037 453.5300 460.5666 538.7081 575.5471 623.1161 663.9929 686.4664 705.0039 748.7905 764.7164 801.8560 807.1031 818.4491 855.0433 897.7173 901.5742 908.6149 943.2497 991.6327 1010.4706 1026.8214 1038.9949 1064.7201 1093.2879 1113.2667 1114.7224 1125.3574 1131.7737 1140.7768 1167.5250 1215.9122 1229.7683 1257.2448 1258.5584 1268.1440 1291.7332 1318.5812 1338.4235 1352.6573 1362.7277 1390.8495 1401.0159 1461.0604 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