Gaussian 09 GINC-KIMIK2023 CBGUSER 000282427 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.4827999999999 0 1 AuxInfo=1/0/N:15,16,10,11,13,8,12,7,14,6,9,1,2,3,5,4/E:(12,13,14)/CRV:5.3,6.3,7.3,8.3,9.3,15.2/rA:30ClClClON2CC3C3CCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s6;s7;s8;s7;s5s12s13;s11;s12;s8;s10;s10;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11156.inp" -scrdir="/scratch/" chk=000282427.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 000282427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 35 16 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 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 0 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 (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 1 2 3 4 4 5 6 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 9 9 9 5 30 14 7 8 9 10 11 13 12 17 18 19 20 15 21 22 14 16 14 23 24 25 26 27 28 29 1.7666 1.7667 1.7584 1.3879 1.0159 1.3079 1.5307 1.5142 1.5597 1.5332 1.5052 1.3431 1.3426 1.0909 1.097 1.1001 1.0989 1.5279 1.1129 1.1135 1.4916 1.4904 1.4716 1.0946 1.0963 1.0966 1.0967 1.1009 1.0969 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 7 7 7 8 8 9 6 6 11 6 6 12 1 1 1 2 2 3 6 6 6 18 18 19 7 7 7 15 15 21 8 8 14 7 7 14 5 5 12 11 11 11 24 24 25 12 12 12 27 27 28 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 30 14 8 9 10 9 10 10 11 13 13 12 17 17 2 3 6 3 6 6 18 19 20 19 20 20 15 21 22 21 22 22 14 16 16 14 23 23 12 13 13 24 25 26 25 26 26 27 28 29 28 29 29 102.455 113.9253 112.3192 108.0544 111.3276 106.2879 108.6795 110.0422 118.3838 120.5352 121.0614 124.3191 114.7501 120.9308 106.6589 107.4281 112.3885 107.5298 111.4117 111.1559 112.4701 112.3702 110.2841 107.3394 107.1678 106.9084 113.0046 111.2304 108.6043 108.5575 109.8779 105.281 119.3067 122.7338 117.9574 123.1441 121.8314 115.0237 117.9338 125.8828 116.1833 110.9699 111.4734 111.9919 107.6187 107.2474 107.3088 111.2534 113.0879 110.8038 107.6963 106.2751 107.4004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 4 4 8 8 9 9 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 13 13 13 6 6 11 11 6 6 17 17 7 7 7 21 21 21 22 22 22 8 8 16 16 8 8 8 14 14 14 7 7 23 23 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 5 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 12 13 11 13 11 13 11 13 12 17 12 17 12 17 1 2 3 1 2 3 1 2 3 18 19 20 18 19 20 18 19 20 15 21 22 15 21 22 14 23 14 23 14 16 14 16 24 25 26 24 25 26 24 25 26 5 13 5 13 27 28 29 27 28 29 5 12 5 12 179.1988 -179.7071 0.167 164.9245 -16.6673 -78.1588 100.2494 42.7873 -138.8045 16.5376 -163.4282 -101.4303 78.6039 140.1661 -39.7997 65.5647 -174.7945 -54.8829 -173.6795 -54.0388 65.8729 -56.1783 63.4625 -176.6259 -175.2855 -54.0212 65.1497 60.4956 -178.2401 -59.0691 -55.5112 65.7531 -175.0759 -134.8141 -12.4114 102.9993 46.7864 169.1891 -75.4002 1.2697 -178.3972 179.6349 -0.032 -0.5548 179.9805 179.409 -0.0558 174.4789 54.5389 -65.7042 50.5947 -69.3453 170.4116 -64.0507 176.0094 55.7663 164.0496 -15.8367 -16.4601 163.6536 122.0047 0.6486 -119.9967 -57.4669 -178.823 60.5317 -164.2316 15.6444 15.4561 -164.6679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 44926 LenC2= 8444 LenP2D= 26608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.57D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00199 0.00302 0.00481 0.00876 0.00937 0.01160 0.01382 0.01465 0.01535 0.01653 0.01851 0.02022 0.02214 0.03390 0.03685 0.05392 0.05411 0.05462 0.05632 0.05689 0.05816 0.06294 0.07250 0.07422 0.07598 0.08731 0.09110 0.10004 0.13465 0.14313 0.14872 0.15875 0.15948 0.15990 0.16002 0.16008 0.16014 0.16026 0.16043 0.16090 0.16139 0.16415 0.17817 0.18822 0.22281 0.22678 0.23654 0.24538 0.24993 0.25148 0.25976 0.26790 0.28279 0.28633 0.29025 0.29341 0.29671 0.29988 0.30766 0.32201 0.32335 0.32696 0.33175 0.33329 0.33432 0.33578 0.33761 0.33825 0.34027 0.34039 0.34080 0.34089 0.34235 0.34268 0.34713 0.34897 0.37493 0.45032 0.47222 0.53029 0.56423 0.61434 0.68387 RFO step: Lambda=-8.23123412D-08. 1 2 0.00098676 0.00000050 0.00000210 0.00000207 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 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 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 3.56815 3.57367 3.52024 2.76462 1.87284 2.52453 2.93519 2.89163 2.99719 2.95681 2.88214 2.58655 2.57834 2.06902 2.08477 2.08200 2.08455 2.91567 2.09263 2.09212 2.78569 2.86108 2.76010 2.06323 2.08761 2.08854 2.08799 2.08773 2.08420 2.08781 1.78241 1.93445 1.95499 1.94680 1.92729 1.86040 1.86751 1.90368 2.08580 2.09655 2.10021 2.20402 2.00497 2.07407 1.81914 1.87749 1.99222 1.87588 1.94835 1.94292 1.92767 1.95901 1.88948 1.89015 1.89350 1.90293 2.02370 1.90637 1.90261 1.89838 1.89412 1.82867 2.06712 2.12995 2.08607 2.16785 2.09187 2.02334 2.02354 2.19001 2.06909 1.91317 1.95019 1.95280 1.88451 1.87449 1.88585 1.93831 1.93670 1.92919 1.90292 1.85514 1.89936 -3.13867 3.13485 0.02944 3.02780 -0.07590 -1.17162 2.00787 0.94826 -2.15544 0.08626 -3.03808 -2.04758 1.11126 2.20068 -0.92367 1.21622 -3.00964 -0.91333 -2.92797 -0.87065 1.22566 -0.91730 1.14002 -3.04685 3.04888 -1.12310 0.97810 0.91702 3.02822 -1.15376 -1.08906 1.02213 3.12334 -2.92705 -0.77545 1.21324 0.17657 2.32817 -1.96633 -0.00953 3.11424 -3.11291 0.01086 -0.00661 -3.13856 3.11712 -0.01483 3.08280 0.99442 -1.12286 0.92703 -1.16135 3.00455 -1.05303 -3.14141 1.02450 3.08854 -0.08660 -0.06245 3.04560 2.12302 0.00342 -2.10550 -1.00883 -3.12843 1.04583 -3.08199 0.09665 0.07679 -3.02776 -0.00001 0.00009 -0.00009 0.00005 0.00000 -0.00004 0.00003 -0.00001 -0.00007 0.00001 0.00000 -0.00002 -0.00001 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0.00068 0.00067 0.00069 0.00040 0.00023 0.00053 0.00035 3.56812 3.57401 3.51991 2.76480 1.87287 2.52449 2.93536 2.89166 2.99697 2.95682 2.88216 2.58652 2.57832 2.06903 2.08476 2.08198 2.08454 2.91565 2.09256 2.09221 2.78574 2.86111 2.76011 2.06327 2.08761 2.08853 2.08798 2.08773 2.08419 2.08781 1.78233 1.93434 1.95491 1.94671 1.92738 1.86036 1.86751 1.90379 2.08584 2.09660 2.10013 2.20401 2.00495 2.07410 1.81931 1.87754 1.99219 1.87594 1.94811 1.94293 1.92771 1.95905 1.88950 1.89007 1.89349 1.90292 2.02355 1.90652 1.90246 1.89855 1.89407 1.82870 2.06717 2.12995 2.08603 2.16782 2.09184 2.02340 2.02355 2.19002 2.06907 1.91318 1.95022 1.95274 1.88450 1.87452 1.88585 1.93831 1.93670 1.92919 1.90293 1.85515 1.89935 -3.13909 3.13505 0.02948 3.02771 -0.07630 -1.17187 2.00731 0.94815 -2.15586 0.08662 -3.03777 -2.04704 1.11176 2.20110 -0.92329 1.21595 -3.00989 -0.91365 -2.92842 -0.87107 1.22517 -0.91770 1.13965 -3.04730 3.04844 -1.12359 0.97764 0.91661 3.02777 -1.15419 -1.08949 1.02167 3.12289 -2.92590 -0.77406 1.21467 0.17804 2.32988 -1.96458 -0.00939 3.11426 -3.11309 0.01056 -0.00663 -3.13851 3.11715 -0.01473 3.08247 0.99407 -1.12318 0.92647 -1.16193 3.00400 -1.05369 3.14109 1.02384 3.08808 -0.08690 -0.06297 3.04523 2.12363 0.00402 -2.10488 -1.00815 -3.12776 1.04652 -3.08159 0.09688 0.07731 -3.02741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000017 0.004626 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.331933e-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 1 2 3 4 4 5 6 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 9 9 9 5 30 14 7 8 9 10 11 13 12 17 18 19 20 15 21 22 14 16 14 23 24 25 26 27 28 29 1.8882 1.8911 1.8628 1.463 0.9911 1.3359 1.5532 1.5302 1.586 1.5647 1.5252 1.3687 1.3644 1.0949 1.1032 1.1017 1.1031 1.5429 1.1074 1.1071 1.4741 1.514 1.4606 1.0918 1.1047 1.1052 1.1049 1.1048 1.1029 1.1048 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 4 7 7 7 8 8 9 6 6 11 6 6 12 1 1 1 2 2 3 6 6 6 18 18 19 7 7 7 15 15 21 8 8 14 7 7 14 5 5 12 11 11 11 24 24 25 12 12 12 27 27 28 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 30 14 8 9 10 9 10 10 11 13 13 12 17 17 2 3 6 3 6 6 18 19 20 19 20 20 15 21 22 21 22 22 14 16 16 14 23 23 12 13 13 24 25 26 25 26 26 27 28 29 28 29 29 102.1248 110.836 112.0126 111.5437 110.4256 106.593 107.0003 109.0727 119.5076 120.1235 120.333 126.2809 114.8763 118.8357 104.2291 107.5722 114.1459 107.4801 111.6323 111.3209 110.4474 112.2432 108.2593 108.2975 108.4896 109.0299 115.9497 109.2269 109.0115 108.769 108.5248 104.7749 118.4375 122.037 119.5232 124.2088 119.8552 115.9287 115.9404 125.4781 118.5503 109.6164 111.7377 111.8872 107.9744 107.4004 108.0514 111.0569 110.9645 110.5347 109.0294 106.2914 108.8255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 4 4 8 8 9 9 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 13 13 13 6 6 11 11 6 6 17 17 7 7 7 21 21 21 22 22 22 8 8 16 16 8 8 8 14 14 14 7 7 23 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 5 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 14 14 14 14 12 13 11 13 11 13 11 13 12 17 12 17 12 17 1 2 3 1 2 3 1 2 3 18 19 20 18 19 20 18 19 20 15 21 22 15 21 22 14 23 14 23 14 16 14 16 24 25 26 24 25 26 24 25 26 5 13 5 13 27 28 29 27 28 29 5 12 5 -179.8326 179.6136 1.6869 173.4803 -4.3486 -67.1286 115.0425 54.3313 -123.4975 4.9426 -174.0692 -117.3174 63.6707 126.0896 -52.9222 69.6844 -172.4398 -52.3298 -167.7604 -49.8846 70.2253 -52.5575 65.3184 -174.5717 174.6882 -64.3491 56.0411 52.5414 173.5041 -66.1056 -62.3988 58.5639 178.9542 -167.7076 -44.4302 69.5134 10.1166 133.3941 -112.6623 -0.5461 178.433 -178.3569 0.6222 -0.3789 -179.8265 178.5977 -0.8499 176.6315 56.9758 -64.3353 53.115 -66.5407 172.1482 -60.3339 180.0104 58.6993 176.96 -4.962 -3.5781 174.4999 121.6401 0.1959 -120.6364 -57.8016 -179.2458 59.9218 -176.585 5.5375 4.3996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.4827999999999 AuxInfo=1/0/N:15,16,10,11,13,8,12,7,14,6,9,1,2,3,5,4/E:(12,13,14)/CRV:5.3,6.3,7.3,8.3,9.3,15.2/rA:30ClClClON2CC3C3CCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s6;s7;s8;s7;s5s12s13;s11;s12;s8;s10;s10;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833990 0.000000 2.841364 2.843349 0.000000 6.586054 6.840809 4.608295 0.000000 6.172452 5.912953 4.055951 1.387904 0.000000 2.766310 2.750652 2.739400 4.969900 4.206402 0.000000 3.185426 4.094908 3.030425 4.053549 3.676627 1.530653 0.000000 4.069458 2.987257 3.116453 4.696677 3.596230 1.514166 2.529019 0.000000 1.766561 1.766729 1.758376 5.526289 4.831122 1.559737 2.501098 2.459719 0.000000 3.119340 3.180678 4.108119 6.293912 5.539219 1.533178 2.529934 2.475956 2.534267 0.000000 3.090578 4.894297 3.938700 5.016824 4.948344 2.607454 1.505159 3.905994 3.255342 2.979699 0.000000 5.009465 4.061267 3.394079 3.645833 2.400683 2.527327 2.891428 1.342551 3.386017 3.666306 4.389281 0.000000 4.295751 4.902404 3.271977 2.734393 2.476393 2.497188 1.343133 2.822950 3.379170 3.679826 2.481058 2.515448 0.000000 5.077845 4.887326 3.330826 2.260374 1.307923 2.926802 2.476070 2.446976 3.727484 4.234059 3.861286 1.491587 1.471591 0.000000 4.590559 6.320531 5.288377 5.159907 5.323633 3.803905 2.529356 4.865850 4.716872 3.973582 1.527939 5.122126 2.983191 4.395753 0.000000 6.360613 4.931787 4.518272 4.209617 2.829750 3.909535 4.370558 2.487524 4.651874 4.869378 5.860681 1.490417 3.857094 2.555506 6.490275 0.000000 4.485402 2.773880 3.777343 5.694824 4.504683 2.205832 3.491251 1.090854 2.904595 2.634576 4.745367 2.120836 3.904838 3.454846 5.726420 2.727777 0.000000 3.412757 2.744905 4.441260 7.080462 6.190992 2.199957 3.498237 2.755706 2.770867 1.097036 4.010720 4.073658 4.586722 4.918413 5.060405 5.076656 2.475525 0.000000 2.760367 3.667983 4.455939 6.785578 6.210624 2.201051 2.767027 3.456511 2.853033 1.100079 2.625682 4.582205 4.069023 4.911044 3.625387 5.876446 3.700272 1.770031 0.000000 4.150481 4.129575 4.908796 6.310035 5.549908 2.174058 2.822293 2.712153 3.495047 1.098945 3.278861 3.706699 3.769754 4.275285 3.874643 4.784417 2.851859 1.767167 1.766656 0.000000 2.727515 4.640468 4.320485 6.040117 5.828645 2.666163 2.171943 4.106227 3.220037 2.494458 1.112936 4.875631 3.392765 4.643507 2.157687 6.328015 4.743309 3.434566 1.791295 2.904787 0.000000 2.866335 5.077418 3.713592 5.093540 5.200571 3.203793 2.138853 4.521727 3.364758 3.787057 1.113476 4.934728 2.888788 4.254325 2.175175 6.415961 5.393606 4.717242 3.355079 4.271419 1.769649 0.000000 4.964641 5.912510 4.018745 2.404903 2.716078 3.511940 2.133735 3.908823 4.302492 4.578369 2.720863 3.472505 1.094557 2.174006 2.770129 4.677826 4.987482 5.554482 4.809453 4.592859 3.787051 2.953119 0.000000 4.940846 6.977476 6.056152 6.140762 6.387308 4.635164 3.476094 5.820646 5.403418 4.593146 2.176077 6.176220 4.039925 5.474000 1.096267 7.560849 6.622412 5.632154 4.011865 4.530194 2.441935 2.547761 3.767758 0.000000 5.129039 6.482263 5.761598 5.364347 5.369407 3.836478 2.767448 4.700819 5.027501 3.775688 2.182653 4.954868 3.173311 4.403214 1.096636 6.213743 5.471732 4.845774 3.576680 3.379986 2.570949 3.097868 3.099818 1.769797 0.000000 5.197869 6.871453 5.415580 4.479939 4.895819 4.327033 2.859936 5.213811 5.188729 4.786994 2.189155 5.198291 2.821709 4.196291 1.096713 6.500977 6.178374 5.880230 4.572005 4.680702 3.085482 2.510391 2.218483 1.765654 1.766647 0.000000 7.147782 5.919096 5.404311 4.161503 2.890857 4.554996 4.785418 3.224431 5.507746 5.399048 6.213979 2.150087 4.110821 2.834838 6.596949 1.100899 3.510749 5.704906 6.387206 5.106136 6.744329 6.849945 4.768168 7.678824 6.199362 6.525201 0.000000 6.576939 4.747638 4.956140 5.294530 3.912979 4.163287 4.937526 2.649281 4.844302 4.884383 6.397740 2.169485 4.668007 3.503679 7.110294 1.096887 2.425396 4.860759 5.957302 4.799296 6.700217 7.008067 5.578722 8.144672 6.767314 7.256827 1.774618 0.000000 6.723253 5.244640 4.491172 4.065422 2.719848 4.542313 4.926589 3.210476 5.002084 5.678532 6.426925 2.146387 4.275289 2.850837 7.121083 1.103392 3.491528 5.870444 6.642055 5.725128 6.974393 6.828039 5.007590 8.197335 6.969614 7.022968 1.763605 1.773276 0.000000 7.485981 7.575658 5.310452 1.015925 1.888540 5.874025 5.045183 5.452089 6.366625 7.220737 6.030225 4.288975 3.731027 3.058397 6.145997 4.558069 6.386580 7.958522 7.759169 7.222630 7.052404 6.072516 3.407402 7.112116 6.327497 5.418663 4.422852 5.648127 4.222034 0.000000 0.5152438 0.3414519 0.2763317 -10.06209 -9.95445 -9.94098 -9.92367 -9.92060 -9.90470 -9.90400 -9.90058 -9.89833 -9.88511 -9.88479 -9.19863 -9.19816 -9.19422 -7.02453 -7.02414 -7.02042 -7.01003 -7.00994 -7.00958 -7.00945 -7.00551 -7.00535 -1.01648 -0.90127 -0.81537 -0.77780 -0.77623 -0.77387 -0.72904 -0.70442 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3.026420 3.027000 0.000000 7.292943 7.386172 5.510155 0.000000 6.816915 6.384508 4.914546 1.462974 0.000000 2.920763 2.881536 2.852045 5.067879 4.305384 0.000000 3.450399 4.284335 3.172435 4.076093 3.735783 1.553235 0.000000 4.227530 3.052553 3.275938 4.743964 3.618799 1.530187 2.556494 0.000000 1.888184 1.891104 1.862830 6.029721 5.296387 1.586046 2.595636 2.498629 0.000000 3.208214 3.303809 4.243366 6.180954 5.437733 1.564676 2.560675 2.487915 2.566241 0.000000 3.253914 5.073942 3.908528 4.992551 4.997508 2.659369 1.525161 3.974757 3.278710 3.125290 0.000000 5.329906 4.255991 3.790350 3.675230 2.383408 2.583393 2.941477 1.364397 3.583491 3.633143 4.464268 0.000000 4.714124 5.170354 3.662246 2.710108 2.486550 2.533752 1.368741 2.825176 3.608795 3.637409 2.511592 2.522774 0.000000 5.545852 5.206321 3.932278 2.305501 1.335922 2.972529 2.500929 2.439299 4.039293 4.136990 3.890120 1.474126 1.460581 0.000000 4.689713 6.575691 5.056725 4.728229 5.165260 4.026161 2.601171 5.133241 4.748049 4.471014 1.542904 5.302403 2.907660 4.354229 0.000000 6.646390 5.039412 4.881686 4.269309 2.808080 3.972218 4.453693 2.519014 4.813307 4.845501 5.974604 1.514020 3.906757 2.581649 6.752069 0.000000 4.513197 2.630673 3.777005 5.732383 4.501500 2.224805 3.539153 1.094881 2.815912 2.725301 4.852084 2.121629 3.918123 3.437597 6.108634 2.715085 0.000000 3.548254 2.855775 4.588073 6.944458 6.030822 2.207114 3.520565 2.667916 2.823545 1.103213 4.178434 3.938692 4.515707 4.762251 5.564148 4.908769 2.437870 0.000000 2.740995 3.702275 4.532470 6.790765 6.221332 2.228712 2.871070 3.470901 2.818219 1.101745 2.867855 4.599637 4.132249 4.909940 4.226320 5.890280 3.739495 1.787207 0.000000 4.215832 4.281756 5.023594 5.887744 5.186922 2.178667 2.743473 2.748735 3.518838 1.103095 3.339279 3.599998 3.547840 3.986625 4.411700 4.735520 3.079927 1.790465 1.795329 0.000000 3.191439 5.093607 4.566465 5.839190 5.736436 2.819608 2.159802 4.222891 3.504906 2.686341 1.107372 4.916570 3.293650 4.563458 2.169402 6.396173 4.945264 3.727689 2.145625 2.859644 0.000000 2.619085 4.870414 3.456279 5.585308 5.589998 2.993229 2.156823 4.385568 3.039782 3.604330 1.107103 4.978791 3.175743 4.484174 2.166020 6.482807 5.189085 4.534425 3.207585 4.089452 1.754210 0.000000 5.387281 6.184044 4.392351 2.321716 2.716567 3.534195 2.133865 3.913140 4.519790 4.519082 2.707851 3.485705 1.091817 2.172538 2.482617 4.745149 5.005403 5.475414 4.865563 4.336056 3.585141 3.385623 0.000000 4.944907 7.191890 5.767616 5.771379 6.266404 4.820947 3.532022 6.060618 5.384738 5.065900 2.178394 6.344708 3.998286 5.450551 1.104716 7.812480 6.979030 6.141748 4.598266 5.051693 2.454733 2.497215 3.571003 0.000000 5.450216 7.038662 5.731239 4.438406 4.919492 4.281836 2.874443 5.198206 5.301191 4.566445 2.205702 5.224377 2.904239 4.223720 1.105206 6.588021 6.178388 5.663953 4.453461 4.236428 2.574013 3.101535 2.378689 1.787574 0.000000 5.104776 6.895716 4.914135 4.231063 4.872195 4.440951 2.930835 5.400115 5.020225 5.188136 2.207354 5.376760 2.877222 4.249587 1.104916 6.772493 6.436577 6.251831 5.053883 5.190813 3.101853 2.520904 2.201743 1.780810 1.788610 0.000000 7.441984 5.985927 5.835489 4.176852 2.792559 4.621048 4.922427 3.254782 5.676378 5.313194 6.395985 2.171347 4.221056 2.873101 7.002907 1.104778 3.493761 5.431353 6.365832 4.975790 6.773974 7.044193 4.919501 8.072591 6.667011 7.051302 0.000000 6.693579 4.664073 5.127353 5.353400 3.896401 4.165300 4.980485 2.635446 4.854860 4.843909 6.481996 2.168768 4.689279 3.505913 7.428805 1.102909 2.362476 4.656487 5.920089 4.824332 6.776909 6.935135 5.623669 8.445841 7.306362 7.543838 1.797642 0.000000 7.087271 5.473606 4.897043 4.173733 2.766302 4.611080 4.961447 3.243477 5.227442 5.690311 6.471059 2.164806 4.273227 2.879551 7.175534 1.104823 3.488148 5.787286 6.686413 5.676426 7.032757 6.872329 5.007208 8.254249 7.088260 7.031276 1.768042 1.795394 0.000000 8.238050 8.176829 6.296996 0.991066 1.931731 5.969839 5.050833 5.498105 6.911827 7.080038 5.981639 4.310618 3.683881 3.086105 5.659610 4.609719 6.422126 7.794571 7.735331 6.749721 6.822648 6.562275 3.299002 6.677561 5.322955 5.114985 4.386161 5.712554 4.366592 0.000000 0.5165642 0.3053575 0.2414787 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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 44926 LenC2= 8374 LenP2D= 26276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.23D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1936.29329382660 -1935.94238852306 0.350905303548 -1936.46423083357 -0.521842310515 -1936.54852054746 -0.084289713888 -1936.57854461480 -0.030024067342 -1936.61246575163 -0.033921136827 -1936.62073675392 -0.008271002291 -1936.62160546924 -0.000868715326 -1936.62173491039 -0.000129441145 -1936.62174023375 -0.000005323357 -1936.62195866206 -0.000218428314 -1936.62195888352 -0.000000221465 -1936.62195896568 -0.000000082156 -1936.62195931363 -0.000000347951 -1936.62195932993 -0.000000016293 -1936.62195933263 -0.000000002701 -1936.62195933276 -0.000000000129 -1936.62195933281 -0.000000000054 -1936.62195933280 0.000000000006 -1936.62195933 19 1.931077383944e+03 -7.783663675267e+03 2.312360622802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.65726922e-01 3.68263463e-01 6.43919039e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 17 8 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 0.040689646 0.035270776 -0.007725570 0.022849254 -0.048126069 0.011384377 -0.029542826 -0.004379556 -0.044399557 -0.030080880 0.024626880 -0.026413398 -0.007536986 -0.039549429 0.011607150 -0.004632748 -0.000593539 -0.000223940 0.014504189 -0.001509670 0.009315449 0.012224373 0.003402071 0.009011757 -0.013693841 0.007337829 0.019811965 0.006962505 0.003650766 0.010488923 0.011764413 0.008050728 -0.002622968 -0.020355477 0.006213015 -0.008746574 -0.028575623 -0.002619159 -0.007578868 0.030134892 0.003258664 0.013881672 -0.003133138 0.006597342 0.001586710 -0.008916845 -0.011208249 -0.001295021 -0.000995831 -0.003378859 0.001321552 0.001187268 -0.004869267 -0.000935487 0.002049793 -0.001965009 0.000519105 -0.004393383 0.000150225 0.001097269 -0.007847643 0.002470342 -0.005104327 -0.000327323 0.001256025 0.003541328 0.002452521 0.001598983 -0.000554766 0.003565187 0.004966933 -0.000192317 -0.001230427 -0.002231624 0.004966880 -0.004243348 0.001567910 -0.002372135 -0.002930439 0.001415037 0.000627459 0.004730552 -0.001576522 0.002395065 -0.001557619 0.000636564 -0.001323286 0.016879783 0.009536863 0.007931555 0.048126069 0.014096636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1936.65154123043 -1936.65156688003 -0.000025649605 -1936.65156494241 0.000001937617 -1936.65156707459 -0.000002132177 -1936.65156711967 -0.000000045077 -1936.65156712868 -0.000000009008 -1936.65156713013 -0.000000001454 -1936.65156713014 -0.000000000014 -1936.65156713023 -0.000000000084 -1936.65156713 9 1.929956889965e+03 -7.668754502703e+03 2.255545397566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74387 1.22397 0.97504 1.01050 1.09417 0.90640 1.78903 1.79468 1.80299 0.22874 0.22802 0.22718 0.74472 0.81966 0.92761 0.68968 0.76217 0.94909 0.74387 1.22397 0.97496 1.01080 1.09306 0.90891 1.79940 1.78463 1.80263 0.22765 0.22926 0.22729 0.87998 0.68692 0.92212 0.88576 0.57907 0.94195 0.74387 1.22396 0.97503 1.01058 1.09699 0.90357 1.79947 1.80288 1.78424 0.22743 0.22717 0.22910 0.88309 0.92662 0.68416 0.85434 0.93136 0.58335 1.13251 0.85926 0.96323 0.93457 1.05559 1.02639 1.29744 0.29015 0.35174 0.52083 1.16026 0.82969 0.92894 0.84437 1.00921 0.85072 0.88025 0.20080 0.10551 0.28548 1.17442 0.81381 0.72469 0.56837 0.84456 0.88326 0.83275 0.01132 0.02134 -0.00281 1.17449 0.81385 0.75411 0.42124 0.91445 0.86920 0.74941 -0.19988 -0.18596 0.14950 1.17440 0.81388 0.74593 0.52980 0.91201 0.89216 0.79035 0.07151 0.20847 0.24453 1.17510 0.81342 0.72723 0.98907 0.78056 0.72030 0.80438 0.19586 0.22442 0.19773 1.17425 0.81424 0.72404 0.71774 0.91894 0.94154 0.84288 0.20239 0.22833 0.13583 1.17423 0.81419 0.72138 0.65145 0.90479 0.84908 0.92941 0.19250 0.05807 0.20874 1.17443 0.81384 0.76051 0.39332 0.92321 0.88578 0.76158 -0.06242 -0.16874 0.16353 1.17431 0.81388 0.74396 0.62588 0.92383 0.93281 0.77882 0.13977 0.16760 0.24794 1.17436 0.81378 0.76736 0.43311 0.86293 0.92991 0.79347 0.01619 0.01756 0.18708 1.17424 0.81433 0.72338 0.70030 0.90605 0.87772 0.92384 0.19347 0.17465 0.22298 1.17418 0.81430 0.72471 0.72762 0.92328 0.87655 0.93450 0.20552 0.17649 0.23648 0.51446 0.21544 0.50844 0.25327 0.50936 0.25239 0.50766 0.25023 0.51261 0.26444 0.50748 0.24712 0.51155 0.19445 0.51070 0.26493 0.50996 0.26793 0.51089 0.26629 0.50635 0.25520 0.51145 0.27150 0.50550 0.24973 0.48412 0.14126 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl Cl O 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 0.082480 0.077775 0.112786 -0.431717 -0.095219 0.128292 0.539607 -0.383036 -0.628067 -0.700180 -0.503845 0.354952 -0.548802 0.004259 -0.710957 -0.793630 0.270101 0.238290 0.238245 0.242115 0.222951 0.245399 0.294003 0.224374 0.222109 0.222825 0.238447 0.217051 0.244766 0.374627 0.00000 -5.12039195e-01 3.63809019e-01 7.76892766e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3015 0.9247 1.9747 2.5393 -113.8297 -110.7965 -116.8364 2.0556 6.2422 -2.0286 -0.0089 3.0244 -3.0155 2.0556 6.2422 -2.0286 -238.0742 43.3380 72.3948 -50.9827 33.5071 17.5781 -56.8662 16.0634 29.4868 0.6326 -3105.0426 -1981.6701 -819.4288 28.8840 227.7427 108.8040 -58.0292 122.9586 -43.6413 -906.2969 -703.3432 -484.4078 -40.3260 44.3680 30.0886 0 -1936.6515671 6.313E-9 2.867E-5 -0.0065976,2.2485466,-2.241949,1.528256,4.6409324,-1.5081822 C01 [X(C11H14Cl3N1O1)] -0.5120392 0.363809 0.7768928 @ -0.000016702 0.000003361 0.000001941 0.000013953 -0.000094213 0.000023805 0.000013985 -0.000006173 0.000088962 0.000002456 0.000070587 -0.000006176 0.000031197 -0.000067049 0.000025566 0.000068332 -0.000048262 -0.000017563 -0.000042036 0.000027625 -0.000014971 -0.000010689 -0.000001913 -0.000014441 -0.000082261 0.000103834 -0.000084218 0.000001764 -0.000006367 0.000001228 0.000001889 0.000010970 0.000028677 0.000028289 -0.000000642 -0.000010852 0.000029796 0.000004246 -0.000009699 -0.000055851 0.000018176 0.000007956 0.000001989 -0.000018259 -0.000017460 -0.000014524 0.000001952 0.000013778 0.000000916 0.000001167 0.000002689 0.000004340 0.000001541 0.000003951 -0.000001697 -0.000012298 -0.000001991 0.000004691 0.000000734 -0.000001009 0.000006396 -0.000006843 -0.000016763 0.000012387 -0.000000644 -0.000026626 -0.000003843 0.000014415 0.000005365 0.000006094 -0.000001784 0.000000160 0.000006405 0.000009006 -0.000003067 0.000005749 -0.000006768 0.000002256 -0.000006299 0.000006073 0.000002383 -0.000006521 0.000001712 0.000009635 0.000000144 -0.000000351 0.000005628 -0.000000348 -0.000003834 0.000000855 268.4827999999999 AuxInfo=1/0/N:15,16,10,11,13,8,12,7,14,6,9,1,2,3,5,4/E:(12,13,14)/CRV:5.3,6.3,7.3,8.3,9.3,15.2/rA:30ClClClON2CC3C3CCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s6;s7;s8;s7;s5s12s13;s11;s12;s8;s10;s10;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000282427 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H14Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.4827999999999 0 1 AuxInfo=1/0/N:15,16,10,11,13,8,12,7,14,6,9,1,2,3,5,4/E:(12,13,14)/CRV:5.3,6.3,7.3,8.3,9.3,15.2/rA:30ClClClON2CC3C3CCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s6;s7;s8;s7;s5s12s13;s11;s12;s8;s10;s10;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12080.inp" -scrdir="/scratch/" chk=000282427-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 000282427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 35 16 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 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 0 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 (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| 0.000247 0.000063 0.100229 0.030672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.041333e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.6005848266 212 476 212 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.4827999999999 AuxInfo=1/0/N:15,16,10,11,13,8,12,7,14,6,9,1,2,3,5,4/E:(12,13,14)/CRV:5.3,6.3,7.3,8.3,9.3,15.2/rA:30ClClClON2CC3C3CCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s6;s7;s8;s7;s5s12s13;s11;s12;s8;s10;s10;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.982766 0.000000 3.026421 3.027000 0.000000 7.292943 7.386172 5.510155 0.000000 6.816916 6.384508 4.914545 1.462975 0.000000 2.920764 2.881536 2.852045 5.067879 4.305384 0.000000 3.450399 4.284335 3.172435 4.076094 3.735783 1.553235 0.000000 4.227530 3.052552 3.275937 4.743964 3.618799 1.530187 2.556494 0.000000 1.888185 1.891103 1.862830 6.029721 5.296388 1.586046 2.595637 2.498629 0.000000 3.208215 3.303809 4.243366 6.180954 5.437733 1.564676 2.560675 2.487915 2.566242 0.000000 3.253915 5.073943 3.908529 4.992551 4.997509 2.659369 1.525161 3.974757 3.278711 3.125291 0.000000 5.329906 4.255992 3.790350 3.675230 2.383408 2.583393 2.941477 1.364397 3.583492 3.633143 4.464269 0.000000 4.714124 5.170355 3.662247 2.710108 2.486551 2.533752 1.368741 2.825177 3.608796 3.637409 2.511592 2.522775 0.000000 5.545852 5.206321 3.932278 2.305501 1.335922 2.972529 2.500929 2.439300 4.039293 4.136991 3.890121 1.474126 1.460582 0.000000 4.689713 6.575691 5.056725 4.728229 5.165261 4.026161 2.601171 5.133241 4.748050 4.471014 1.542904 5.302404 2.907660 4.354229 0.000000 6.646390 5.039412 4.881686 4.269309 2.808080 3.972218 4.453693 2.519014 4.813307 4.845501 5.974605 1.514020 3.906758 2.581649 6.752069 0.000000 4.513198 2.630673 3.777005 5.732383 4.501500 2.224805 3.539153 1.094880 2.815911 2.725300 4.852084 2.121630 3.918123 3.437597 6.108634 2.715086 0.000000 3.548255 2.855775 4.588073 6.944458 6.030822 2.207114 3.520565 2.667916 2.823545 1.103213 4.178435 3.938692 4.515707 4.762252 5.564149 4.908769 2.437869 0.000000 2.740994 3.702275 4.532470 6.790765 6.221333 2.228712 2.871070 3.470901 2.818219 1.101746 2.867855 4.599637 4.132249 4.909941 4.226320 5.890281 3.739496 1.787208 0.000000 4.215832 4.281756 5.023593 5.887744 5.186922 2.178667 2.743473 2.748735 3.518838 1.103094 3.339278 3.599998 3.547839 3.986626 4.411700 4.735520 3.079927 1.790465 1.795329 0.000000 3.191439 5.093607 4.566465 5.839190 5.736437 2.819608 2.159802 4.222891 3.504906 2.686341 1.107372 4.916571 3.293650 4.563458 2.169402 6.396173 4.945263 3.727689 2.145624 2.859643 0.000000 2.619085 4.870414 3.456280 5.585309 5.589998 2.993229 2.156823 4.385568 3.039783 3.604330 1.107103 4.978792 3.175743 4.484175 2.166020 6.482808 5.189085 4.534425 3.207584 4.089451 1.754210 0.000000 5.387281 6.184044 4.392350 2.321716 2.716567 3.534194 2.133865 3.913139 4.519789 4.519082 2.707850 3.485705 1.091816 2.172538 2.482616 4.745149 5.005403 5.475414 4.865563 4.336055 3.585141 3.385623 0.000000 4.944907 7.191890 5.767616 5.771379 6.266403 4.820946 3.532021 6.060618 5.384738 5.065900 2.178393 6.344708 3.998285 5.450551 1.104715 7.812480 6.979030 6.141748 4.598266 5.051693 2.454734 2.497215 3.571002 0.000000 5.450216 7.038662 5.731239 4.438406 4.919492 4.281836 2.874444 5.198206 5.301192 4.566445 2.205702 5.224377 2.904239 4.223721 1.105206 6.588021 6.178388 5.663953 4.453461 4.236428 2.574013 3.101535 2.378689 1.787574 0.000000 5.104776 6.895715 4.914135 4.231063 4.872194 4.440951 2.930835 5.400115 5.020225 5.188137 2.207354 5.376760 2.877222 4.249587 1.104917 6.772493 6.436577 6.251832 5.053883 5.190813 3.101854 2.520904 2.201743 1.780810 1.788610 0.000000 7.441985 5.985927 5.835489 4.176852 2.792560 4.621048 4.922427 3.254782 5.676378 5.313193 6.395985 2.171347 4.221056 2.873101 7.002908 1.104778 3.493761 5.431353 6.365833 4.975790 6.773974 7.044193 4.919501 8.072590 6.667011 7.051302 0.000000 6.693579 4.664073 5.127352 5.353400 3.896401 4.165299 4.980484 2.635446 4.854860 4.843908 6.481996 2.168767 4.689279 3.505912 7.428804 1.102909 2.362476 4.656487 5.920089 4.824332 6.776909 6.935135 5.623669 8.445840 7.306362 7.543837 1.797642 0.000000 7.087272 5.473607 4.897043 4.173733 2.766302 4.611080 4.961447 3.243477 5.227442 5.690311 6.471060 2.164806 4.273228 2.879550 7.175534 1.104823 3.488149 5.787286 6.686414 5.676426 7.032757 6.872329 5.007208 8.254249 7.088261 7.031276 1.768042 1.795394 0.000000 8.238051 8.176829 6.296996 0.991065 1.931731 5.969839 5.050833 5.498105 6.911828 7.080038 5.981639 4.310618 3.683881 3.086104 5.659610 4.609719 6.422126 7.794571 7.735331 6.749720 6.822649 6.562275 3.299002 6.677560 5.322955 5.114984 4.386161 5.712554 4.366592 0.000000 C11H14Cl3NO 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 0 268.4827999999999 AuxInfo=1/0/N:15,16,10,11,13,8,12,7,14,6,9,1,2,3,5,4/E:(12,13,14)/CRV:5.3,6.3,7.3,8.3,9.3,15.2/rA:30ClClClON2CC3C3CCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s6;s7;s8;s7;s5s12s13;s11;s12;s8;s10;s10;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5165642 0.3053574 0.2414787 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= 9316 NPrTT= 44926 LenC2= 8374 LenP2D= 26276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.23D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1936.32944619635 -1935.44290261000 0.886543586349 -1936.29138371371 -0.848481103715 -1936.52421425956 -0.232830545849 -1936.54204136972 -0.017827110157 -1936.64757102596 -0.105529656242 -1936.65033811862 -0.002767092656 -1936.65145474314 -0.001116624523 -1936.65157658969 -0.000121846550 -1936.65158728884 -0.000010699152 -1936.65159196679 -0.000004677949 -1936.65154019513 0.000051771663 -1936.65153968157 0.000000513562 -1936.65154004040 -0.000000358829 -1936.65154064623 -0.000000605830 -1936.65154097953 -0.000000333299 -1936.65154098533 -0.000000005805 -1936.65154098571 -0.000000000380 -1936.65154098583 -0.000000000123 -1936.65154098580 0.000000000038 -1936.65154099 20 1.929956993747e+03 -7.668754685717e+03 2.255545566158e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735039. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.09D-14 1.08D-09 XBig12= 8.50D+02 2.24D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.09D-14 1.08D-09 XBig12= 3.95D+02 5.40D+00. 90 vectors produced by pass 2 Test12= 1.09D-14 1.08D-09 XBig12= 1.38D+00 1.85D-01. 90 vectors produced by pass 3 Test12= 1.09D-14 1.08D-09 XBig12= 1.06D-03 2.45D-03. 64 vectors produced by pass 4 Test12= 1.09D-14 1.08D-09 XBig12= 1.13D-07 2.94D-05. 8 vectors produced by pass 5 Test12= 1.09D-14 1.08D-09 XBig12= 8.67D-12 2.18D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.08D-09 XBig12= 2.54D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 435 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.275 -9.006 165.153 26.275 4.462 118.924 532.535 -28.452 282.267 104.566 9.644 221.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2043.700S 2018-04-24T21:41:04.000+02:00 -100.72020 -100.71940 -100.71887 -18.80534 -14.05056 -10.08171 -9.97130 -9.94745 -9.93695 -9.92970 -9.91555 -9.91007 -9.90719 -9.90718 -9.89210 -9.89118 -9.19917 -9.19817 -9.19771 -7.02546 -7.02472 -7.02410 -7.01099 -7.01091 -7.00997 -7.00962 -7.00956 -7.00935 -0.98431 -0.85706 -0.81488 -0.77209 -0.76041 -0.75858 -0.72801 -0.70425 -0.67406 -0.62729 -0.61424 -0.58693 -0.56605 -0.53454 -0.50502 -0.48043 -0.45329 -0.43884 -0.43131 -0.41628 -0.41079 -0.39827 -0.38871 -0.38424 -0.38108 -0.37522 -0.36453 -0.35325 -0.34955 -0.34710 -0.33336 -0.32688 -0.31762 -0.31164 -0.30080 -0.30032 -0.29695 -0.28798 -0.28053 -0.27252 -0.26990 -0.26275 -0.23283 -0.23062 -0.19931 -0.10310 -0.07776 -0.06238 -0.04258 -0.02315 0.01995 0.05818 0.06947 0.08636 0.08938 0.10274 0.10376 0.11993 0.12932 0.13582 0.13978 0.15070 0.15591 0.16321 0.16488 0.17044 0.17483 0.17911 0.18522 0.18985 0.19700 0.21018 0.22665 0.23501 0.24217 0.24683 0.25621 0.26501 0.27242 0.27933 0.30446 0.30479 0.31103 0.32793 0.33473 0.33923 0.35422 0.36870 0.38167 0.39772 0.40140 0.41464 0.41785 0.42329 0.43018 0.44271 0.44857 0.45166 0.46155 0.47854 0.49313 0.49807 0.51421 0.54334 0.55317 0.56427 0.57770 0.58804 0.59039 0.60299 0.61380 0.61814 0.63890 0.65115 0.66239 0.67742 0.68827 0.70625 0.71107 0.74032 0.75128 0.75796 0.78223 0.78955 0.83002 0.83868 0.85947 0.87121 0.90450 0.90724 0.91336 0.94553 0.97505 0.99218 1.00612 1.03431 1.05157 1.05985 1.08355 1.08898 1.09214 1.10515 1.11214 1.13745 1.15290 1.16883 1.19961 1.21239 1.25711 1.29383 1.30228 1.35338 1.40594 1.45687 1.49818 1.61853 5.86122 5.86453 5.87961 5.90281 5.90998 5.91363 5.91621 5.92164 5.94491 8.61149 8.74704 8.79150 22.33301 22.46571 22.55854 22.59021 22.60440 22.63131 22.63336 22.66368 22.68718 22.73907 22.79210 31.50237 41.44109 217.49229 217.63319 217.68446 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl Cl O 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 0.082471 0.077786 0.112751 -0.431719 -0.095206 0.127760 0.540067 -0.382912 -0.628040 -0.699992 -0.503948 0.354807 -0.548746 0.004165 -0.710945 -0.793624 0.270084 0.238273 0.238244 0.242098 0.222959 0.245410 0.294025 0.224365 0.222108 0.222824 0.238463 0.217067 0.244778 0.374626 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 Cl Cl Cl O N C C C C C C C C C C C 0.082471 0.077786 0.112751 -0.057092 -0.095206 0.127760 0.540067 -0.112829 -0.628040 0.018623 -0.035579 0.354807 -0.254721 0.004165 -0.041647 -0.093315 0.00000 5.97649319e-01 3.26606701e-01 -7.30741509e-01 2.25274832e+02 -9.00627555e+00 1.65153091e+02 2.62748585e+01 4.46226649e+00 1.18924010e+02 -11.9776 -5.2108 -0.0022 -0.0020 0.0013 9.0538 18.6051 42.1793 75.1407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6179 42.1371 75.1291 101.6244 125.2368 153.1841 161.4983 170.3570 185.6506 199.7198 210.8779 224.0362 235.3731 258.7716 267.3499 274.3701 283.1463 289.5000 311.0540 325.9825 363.5897 399.2454 422.2832 437.5622 487.4498 506.3165 534.8398 567.0160 580.8869 644.0188 679.1158 703.0016 708.7055 726.3885 783.5568 830.6392 857.3018 884.0727 908.0339 920.7037 946.2227 971.8652 1019.9443 1049.0782 1057.8568 1067.2541 1084.5809 1093.7031 1120.4470 1167.2139 1211.7838 1254.5185 1272.0429 1295.4103 1312.7381 1368.0073 1383.3560 1396.7622 1399.6588 1428.3741 1447.2225 1452.6364 1462.6351 1469.1863 1480.3304 1483.7924 1493.8872 1535.8125 1628.0673 1673.6611 2985.0823 2986.7256 2989.8905 3002.8181 3026.2955 3072.4117 3081.9748 3083.5797 3097.7939 3104.2470 3113.3540 3142.1103 3183.3448 3572.1346 6.5005 7.9972 2.5728 2.8050 4.4632 1.2360 2.8929 4.5436 6.2279 9.9563 2.0602 2.8157 2.8269 5.5552 3.5346 8.3941 3.1071 1.3070 5.1720 2.8422 10.3888 2.4508 4.8557 1.6770 3.6180 2.5387 4.2627 4.0918 4.2554 4.6307 4.6243 4.7262 6.6815 6.1808 1.3800 3.5187 1.3498 3.6298 5.5623 1.3995 1.9776 2.0438 1.8944 1.5642 2.6407 1.9728 1.7326 2.0455 2.7888 3.8544 2.9554 1.4110 1.1408 1.4602 1.4168 1.6266 1.1929 1.2261 1.2195 3.1013 1.0906 1.0460 1.0548 1.0979 1.0474 1.0504 1.0547 5.9920 7.2378 7.2517 1.0359 1.0602 1.0360 1.0345 1.0967 1.0967 1.0996 1.1000 1.1009 1.1005 1.1001 1.0901 1.0898 1.0675 0.0009 0.0084 0.0086 0.0171 0.0412 0.0171 0.0445 0.0777 0.1265 0.2340 0.0540 0.0833 0.0923 0.2192 0.1488 0.3723 0.1468 0.0645 0.2948 0.1779 0.8092 0.2302 0.5102 0.1892 0.5065 0.3834 0.7184 0.7751 0.8460 1.1316 1.2566 1.3762 1.9772 1.9215 0.4992 1.4304 0.5845 1.6715 2.7022 0.6990 1.0432 1.1374 1.1611 1.0143 1.7411 1.3239 1.2008 1.4416 2.0628 3.0939 2.5569 1.3084 1.0876 1.4437 1.4386 1.7935 1.3450 1.4094 1.4076 3.7280 1.3459 1.3005 1.3295 1.3963 1.3524 1.3626 1.3868 8.3271 11.3032 11.9681 5.4385 5.5723 5.4565 5.4958 5.9177 6.0997 6.1540 6.1625 6.2247 6.2484 6.2828 6.3409 6.5065 8.0253 0.1413 0.0236 0.0692 1.1643 1.4239 0.1046 0.3829 0.9529 0.2112 0.8125 0.4288 0.1444 1.7857 0.6137 1.1342 3.3727 0.3628 2.9084 0.6028 3.2210 3.2402 55.0451 7.0260 63.1747 34.5117 21.1307 12.5229 20.4933 15.6140 14.3802 24.5280 38.3911 132.0167 85.3385 8.5748 10.0027 31.0191 127.0601 149.4277 24.5932 1.3280 17.0302 2.3225 8.0481 5.8749 2.9573 0.7291 11.0875 3.3632 8.2771 15.5025 55.9854 0.6033 16.0324 17.3787 15.8611 16.7335 10.6524 20.4449 10.5559 14.4269 12.9311 10.6151 10.1911 13.3685 6.6296 11.8152 0.4738 28.9939 1.7784 27.3865 7.0443 20.2127 14.0248 5.6957 12.4530 34.7956 32.5865 16.3772 12.9398 13.5833 7.8764 2.5561 88.7729 17 17 17 8 7 6 6 6 6 6 6 6 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