Gaussian 09 GINC-KIMIK2020 CBGUSER 000078516 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 131.4973 0 1 AuxInfo=1/0/N:7,6,8,1,5,4,2,3/CRV:2.3,3.3,7.1,8.1/rA:13ClO1O1NNC3CC3HHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s4;s7;s7;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26636.inp" -scrdir="/scratch/" chk=000078516.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000078516 1 2 3 4 5 6 7 8 9 10 11 12 13 35 16 16 14 14 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 4 5 5 5 6 7 7 7 6 8 6 8 9 8 12 13 7 10 11 1.7705 1.2295 1.2295 1.3933 1.3984 1.0162 1.3841 1.0144 1.0145 1.5079 1.0927 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 8 12 2 2 4 1 1 1 6 6 10 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 12 13 13 4 7 7 6 10 11 10 11 11 4 5 5 125.0349 118.4651 116.4999 121.7776 121.1427 117.0797 125.4096 121.7944 112.7886 107.8854 108.4631 109.1289 112.789 109.318 109.1902 125.3808 122.9313 111.6878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 6 6 9 9 12 12 13 13 2 2 2 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 7 7 7 7 7 7 2 7 2 7 3 5 3 5 3 4 3 4 1 10 11 1 10 11 0.0008 179.023 -179.9088 -0.8866 -0.0007 179.9132 179.9104 -0.1756 179.9814 0.065 -0.0523 -179.9687 59.0969 178.8678 -59.4582 -119.9655 -0.1946 121.4795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 58 100 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 13 13 13 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= 1953 NPrTT= 9773 LenC2= 1823 LenP2D= 6531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.98D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00170 0.01713 0.01765 0.01851 0.01952 0.03837 0.05701 0.05831 0.06820 0.14360 0.15671 0.15725 0.15958 0.16603 0.20504 0.22990 0.23536 0.24996 0.25932 0.26854 0.30664 0.34756 0.35118 0.38764 0.43820 0.45204 0.45360 0.45575 0.47629 0.49367 0.90443 0.92493 RFO step: Lambda=-3.03343178D-08. 1 2 3 0.00125721 0.00000102 0.00000000 0.00000111 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.59755 2.37345 2.36576 2.62932 2.71716 1.94188 2.63041 1.92455 1.92357 2.90657 2.07832 2.07744 2.20573 2.00703 2.06941 2.16415 2.03640 2.07481 2.21895 2.03467 2.02954 2.02220 1.84662 1.84811 1.90938 1.90997 1.92545 2.17467 2.15900 1.94929 0.07674 -3.07164 -3.11415 0.02066 0.23445 -2.92932 -2.85627 0.26315 -2.97832 0.18521 0.02730 -3.09236 3.10454 -1.09394 1.01745 -0.03100 2.05371 -2.11809 0.00003 0.00006 -0.00004 -0.00007 0.00007 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00013 0.00001 -0.00023 0.00010 0.00006 -0.00010 0.00001 -0.00001 0.00008 0.00001 0.00002 0.00010 -0.00003 -0.00007 0.00004 0.00003 0.00007 0.00018 -0.00019 0.00001 -0.00005 -0.00006 0.00004 0.00002 0.00003 0.00002 -0.00003 0.00009 -0.00005 -0.00010 0.00006 -0.00009 0.00006 -0.00172 -0.00144 -0.00172 -0.00145 -0.00154 -0.00181 -0.00023 -0.00050 -0.00027 -0.00037 -0.00031 -0.00041 -0.00050 -0.00045 0.00007 0.00000 -0.00005 -0.00002 0.00012 -0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00002 -0.00005 0.00007 0.00002 0.00011 -0.00007 -0.00005 -0.00002 0.00007 -0.00001 -0.00002 -0.00006 0.00002 0.00001 0.00006 -0.00005 -0.00003 0.00008 -0.00003 0.00007 -0.00001 0.00008 -0.00006 0.00000 -0.00008 -0.00001 -0.00039 -0.00046 0.00014 0.00007 0.00003 0.00001 0.00011 -0.00005 -0.00007 0.00002 0.00025 0.00012 -0.00004 -0.00025 0.00022 0.00002 -0.00007 -0.00001 -0.00001 0.00005 0.00001 0.00000 0.00009 -0.00008 -0.00001 0.00006 0.00014 0.00001 0.00013 -0.00020 0.00008 -0.00006 -0.00008 -0.00002 0.00004 0.00004 0.00008 -0.00009 0.00006 0.00003 -0.00012 0.00012 -0.00010 0.00014 -0.00178 -0.00144 -0.00180 -0.00146 -0.00193 -0.00227 -0.00009 -0.00043 -0.00024 -0.00035 -0.00020 -0.00046 -0.00057 -0.00042 3.59781 2.37357 2.36572 2.62907 2.71738 1.94191 2.63034 1.92453 1.92356 2.90662 2.07832 2.07744 2.20582 2.00696 2.06940 2.16421 2.03654 2.07482 2.21908 2.03447 2.02962 2.02213 1.84654 1.84809 1.90943 1.91001 1.92553 2.17459 2.15906 1.94932 0.07662 -3.07152 -3.11425 0.02080 0.23267 -2.93076 -2.85807 0.26168 -2.98025 0.18295 0.02721 -3.09278 3.10430 -1.09429 1.01725 -0.03146 2.05314 -2.11851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000020 0.004156 0.001257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.841963e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 4 5 5 5 6 7 7 7 6 8 6 8 9 8 12 13 7 10 11 1.9037 1.256 1.2519 1.3914 1.4379 1.0276 1.392 1.0184 1.0179 1.5381 1.0998 1.0993 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 8 12 2 2 4 1 1 1 6 6 10 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 12 13 13 4 7 7 6 10 11 10 11 11 4 5 5 126.379 114.9946 118.5685 123.9964 116.6774 118.8778 127.1366 116.5781 116.2843 115.8633 105.8034 105.8888 109.3995 109.4332 110.32 124.5996 123.7014 111.6861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 6 6 9 9 12 12 13 13 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 7 7 7 7 7 2 7 2 7 3 5 3 5 3 4 3 4 1 10 11 1 10 4.3969 -175.9922 -178.4274 1.1835 13.4328 -167.8376 -163.6524 15.0772 -170.6451 10.6119 1.5641 -177.1789 177.8771 -62.6782 58.2956 -1.7761 117.6687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 131.4973 AuxInfo=1/0/N:7,6,8,1,5,4,2,3/CRV:2.3,3.3,7.1,8.1/rA:13ClO1O1NNC3CC3HHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s4;s7;s7;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 3.067482 0.000000 5.313876 2.815234 0.000000 3.656038 2.331993 2.336337 0.000000 5.827485 4.258901 2.297360 2.302584 0.000000 2.654892 1.229471 2.913509 1.393347 3.637768 0.000000 1.770547 2.395601 4.387451 2.417179 4.684076 1.507896 0.000000 4.858876 2.912033 1.229545 1.398419 1.384105 2.476720 3.762498 0.000000 3.809723 3.209518 3.198163 1.016198 2.393174 2.079373 2.511445 2.063102 0.000000 2.356711 3.295819 4.752421 2.486318 4.503323 2.178077 1.092658 3.879971 2.124031 0.000000 2.366208 2.719901 4.944891 3.146993 5.382047 2.135398 1.093341 4.422638 3.276863 1.781760 0.000000 5.806503 4.715571 3.206225 2.474027 1.014436 3.866008 4.620868 2.103254 2.125089 4.207075 5.340161 0.000000 6.759159 4.996236 2.582392 3.253053 1.014501 4.527140 5.660798 2.096988 3.407657 5.515964 6.338532 1.730690 0.000000 4.2657930 0.8009776 0.7245234 -10.05004 -10.03131 -9.97215 -9.18750 -7.01381 -6.99892 -6.99865 -1.00474 -0.97817 -0.89227 -0.84306 -0.81472 -0.68180 -0.61055 -0.55643 -0.53541 -0.49497 -0.46682 -0.44805 -0.41643 -0.40097 -0.37353 -0.36552 -0.34956 -0.27519 -0.26906 -0.26009 -0.24680 -0.24381 -0.20972 -0.07608 -0.00522 0.00548 0.02726 0.05680 0.09126 0.10622 0.13782 0.14312 0.15860 0.19307 0.22171 0.22730 0.25496 0.28163 0.29014 0.30638 0.31714 0.34628 0.35779 0.38849 0.44973 0.46917 0.48324 0.50556 0.53185 0.53841 0.56072 0.59723 0.60860 0.68762 0.70223 0.71898 0.75072 0.76746 0.77256 0.78617 0.80176 0.82661 0.88444 0.93809 0.97156 1.00370 1.04471 1.06284 1.08060 1.12009 1.25973 1.33785 1.64221 1.64842 5.88556 5.89198 5.89786 8.65107 22.34981 22.38540 22.56230 31.41240 31.43772 41.52160 41.53071 217.53189 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 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 -100.70704 -18.75988 -18.74496 -14.06661 -14.03796 -10.05004 -10.03131 -9.97215 -9.18750 -7.01381 -6.99892 -6.99865 -1.00474 -0.97817 -0.89227 -0.84306 -0.81472 -0.68180 -0.61055 -0.55643 -0.53541 -0.49497 -0.46682 -0.44805 -0.41643 -0.40097 -0.37353 -0.36552 -0.34956 -0.27519 -0.26906 -0.26009 -0.24680 -0.24381 -0.20972 -0.07608 -0.00522 0.00548 0.02726 0.05680 0.09126 0.10622 0.13782 0.14312 0.15860 0.19307 0.22171 0.22730 0.25496 0.28163 0.29014 0.30638 0.31714 0.34628 0.35779 0.38849 0.44973 0.46917 0.48324 0.50556 0.53185 0.53841 0.56072 0.59723 0.60860 0.68762 0.70223 0.71898 0.75072 0.76746 0.77256 0.78617 0.80176 0.82661 0.88444 0.93809 0.97156 1.00370 1.04471 1.06284 1.08060 1.12009 1.25973 1.33785 1.64221 1.64842 5.88556 5.89198 5.89786 8.65107 22.34981 22.38540 22.56230 31.41240 31.43772 41.52160 41.53071 217.53189 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00149 0.00002 0.00009 0.00105 0.00136 0.00077 -0.00372 0.02742 0.01828 0.01265 0.00083 -0.00354 0.00208 0.00045 0.00568 0.00205 -0.00824 0.00047 -0.00045 -0.00175 -0.00037 -0.00019 -0.00053 0.00007 0.00028 -0.00028 0.00523 -0.00598 -0.00410 -0.00530 -0.00160 0.00416 -0.00326 -0.00086 -0.00135 0.00004 0.00001 -0.00055 0.00083 -0.00125 -0.00064 -0.00220 -0.00173 -0.00126 0.00324 0.00151 0.00023 -0.00137 -0.01208 0.00119 -0.01282 -0.00193 -0.00312 -0.00295 0.00926 -0.00930 -0.00129 -0.00273 0.00522 0.00022 0.00204 -0.00372 0.00144 0.00751 -0.00384 0.00278 0.00401 0.01846 0.00820 0.00666 -0.00066 0.00110 -0.00510 -0.00241 -0.00284 0.00016 -0.00069 0.00062 -0.00211 0.00346 0.11083 -0.00071 -0.00052 -0.00002 -0.00004 0.00012 0.00007 0.00006 -1.51546 0.67118 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.32925 0.00425 0.00006 0.00026 0.00313 0.00408 0.00230 -0.01116 0.08233 0.05504 0.03815 0.00254 -0.01070 0.00628 0.00138 0.01720 0.00622 -0.02503 0.00142 -0.00139 -0.00537 -0.00115 -0.00056 -0.00155 0.00020 0.00083 -0.00086 0.01604 -0.01845 -0.01252 -0.01641 -0.00485 0.01253 -0.00978 -0.00254 -0.00404 0.00018 -0.00031 -0.00186 0.00269 -0.00352 -0.00170 -0.00663 -0.00528 -0.00356 0.00971 0.00423 0.00065 -0.00403 -0.03519 0.00338 -0.03723 -0.00562 -0.00897 -0.00862 0.02678 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0.39931 0.74943 -0.11937 -0.05035 -0.41257 0.24049 0.23402 -0.50681 0.02729 0.01694 -0.08645 0.29724 -0.30715 0.39763 0.02866 0.06162 -0.09591 0.48517 0.63715 0.49265 0.21265 -0.08787 1.44983 -0.75047 -1.66500 0.44642 -1.51895 0.01157 -0.02104 0.37063 0.56923 -0.06935 0.22779 0.49564 -0.64108 -0.19750 -0.04452 0.00642 -0.00894 -0.00263 -0.01305 -0.01286 -0.01454 -0.02460 -0.03087 0.00228 0.01038 -0.01151 -0.00268 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74383 1.22404 0.97383 1.01209 1.08727 0.91789 1.79442 1.80317 1.79074 0.22801 0.22730 0.22812 0.81753 0.92896 0.77347 0.77924 0.95276 0.67616 1.13253 0.85913 0.98266 0.84132 1.32560 1.05714 0.99832 0.41775 0.18745 0.34044 1.13250 0.85919 0.97823 0.83342 1.28759 1.06067 1.04704 0.41561 0.21605 0.36685 1.15915 0.83112 0.83482 0.68566 0.98914 0.98790 1.16226 0.14032 0.14757 0.48601 1.15908 0.83136 0.82240 0.72002 0.98776 0.96463 1.20492 0.24738 0.16851 0.55049 1.17448 0.81421 0.79528 0.16453 0.87714 0.87848 0.75471 0.03504 0.02413 0.15218 1.17424 0.81411 0.72844 0.82121 0.86279 0.95189 0.87510 0.13745 0.22218 0.16460 1.17444 0.81447 0.79652 0.08415 0.84870 0.87848 0.79101 0.13569 0.03801 0.14188 0.50038 0.20111 0.51668 0.23247 0.50722 0.19142 0.49896 0.20087 0.48627 0.16025 -1.7098 7.5452 1.9010 7.9667 -50.6477 -53.2277 -52.7176 -6.8767 3.6057 1.0234 1.5500 -1.0300 -0.5199 -6.8767 3.6057 1.0234 -110.0209 7.7267 14.2627 -28.2538 16.7320 8.7457 -14.6078 -8.0886 6.6164 3.9638 -1386.8123 -244.8622 -117.8508 -90.6606 68.8501 -39.7149 7.2088 40.6165 2.8943 -287.4902 -261.2976 -67.4762 -0.0332 12.1822 -3.3385 0 0 0 0 0 0 0 0 0 0 0 0 0 131.4973 AuxInfo=1/0/N:7,6,8,1,5,4,2,3/CRV:2.3,3.3,7.1,8.1/rA:13ClO1O1NNC3CC3HHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s4;s7;s7;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 4.077965 0.000000 5.381768 2.950931 0.000000 3.021115 2.371374 2.383066 0.000000 4.833408 4.333538 2.332082 2.341819 0.000000 2.923116 1.255973 2.985945 1.391374 3.670829 0.000000 1.903743 2.381561 4.490336 2.489376 4.797260 1.538091 0.000000 4.404868 3.007659 1.251907 1.437860 1.391952 2.525187 3.870979 0.000000 2.366423 3.226526 3.260614 1.027601 2.490885 2.049425 2.546450 2.129920 0.000000 2.444217 2.710359 4.948948 3.190972 5.492549 2.167721 1.099798 4.483025 3.287534 0.000000 2.445139 2.681907 5.100752 3.213627 5.451944 2.167810 1.099336 4.534875 3.312946 1.804940 0.000000 4.442170 4.780597 3.253859 2.548338 1.018426 3.913632 4.775304 2.135415 2.297745 5.552315 5.389596 0.000000 5.845539 5.040594 2.547157 3.271956 1.017910 4.537022 5.755813 2.060567 3.499376 6.412372 6.402184 1.753464 0.000000 2.7015322 0.9770596 0.7263354 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= 95 95 95 95 95 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1953 NPrTT= 9773 LenC2= 1838 LenP2D= 6524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 5.26D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -836.544962902550 -836.086354858762 0.458608043788 -836.524953349136 -0.438598490374 -836.799812921722 -0.274859572587 -836.803935875733 -0.004122954010 -836.804926068913 -0.000990193180 -836.805194406712 -0.000268337800 -836.805229818417 -0.000035411705 -836.805240360281 -0.000010541864 -836.805240944658 -0.000000584377 -836.805258986243 -0.000018041585 -836.805259099999 -0.000000113756 -836.805259057594 0.000000042405 -836.805259109878 -0.000000052285 -836.805259113817 -0.000000003939 -836.805259113897 -0.000000000080 -836.805259113911 -0.000000000014 -836.805259113920 -0.000000000009 -836.805259114 18 8.344640316554e+02 -2.837489008267e+03 7.358855323215e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.72669246e-01 2.96852340e+00 7.47924292e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 17 8 8 7 7 6 6 6 1 1 1 1 1 0.031661945 -0.002769750 -0.029209292 -0.000615527 -0.031009966 -0.001230594 -0.007404048 -0.033947532 -0.004738617 0.007369932 0.009438570 0.003687450 -0.004042907 0.016321039 0.001214754 -0.001886501 0.012923729 0.003047818 -0.013107515 0.010709521 0.024030373 -0.017988457 0.010671428 -0.001492966 0.004814692 0.004185021 0.000358233 0.000160278 0.006479992 0.001467200 0.002936746 -0.001806010 0.003598693 -0.001751748 0.005132375 0.000085789 -0.000146892 -0.006328416 -0.000818842 0.033947532 0.012569052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -836.825583664598 -836.825662386895 -0.000078722297 -836.825661692952 0.000000693944 -836.825662710867 -0.000001017916 -836.825662866810 -0.000000155942 -836.825662882361 -0.000000015551 -836.825662883140 -0.000000000779 -836.825662883200 -0.000000000060 -836.825662883202 -0.000000000002 -836.825662883 9 8.339035006329e+02 -2.824081399144e+03 7.294266832615e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 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 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 -100.720965 -18.769192 -18.752201 -14.064775 -14.042538 -10.056500 -10.040814 -9.985702 -9.199561 -7.024991 -7.012395 -7.011157 -0.993022 -0.970693 -0.882232 -0.842671 -0.793828 -0.679011 -0.619714 -0.544172 -0.536521 -0.492028 -0.454330 -0.447057 -0.404201 -0.397199 -0.375479 -0.367631 -0.348926 -0.299322 -0.284487 -0.260595 -0.251058 -0.242372 -0.219945 -0.072405 -0.059818 0.000043 0.024481 0.072883 0.078877 0.101462 0.123719 0.143566 0.163118 0.178642 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1.02732 -1.03365 -0.77945 -0.44514 0.06502 -0.37184 -0.36195 -0.05936 -0.10634 0.17555 0.63083 0.35728 0.23390 -0.28644 -0.29106 -0.41171 0.55471 0.10194 0.16643 -0.31379 -0.02770 0.02118 0.48725 -0.14357 0.08613 0.08557 0.73643 -0.00738 0.31169 0.61813 0.24741 1.74662 0.33537 -1.08163 0.83161 0.46560 -1.43396 0.65171 -0.15838 -0.02952 0.31852 -0.01860 0.32482 -0.58655 0.10988 -0.11994 -0.01028 0.04122 0.00927 -0.05771 -0.02280 -0.01220 -0.02384 -0.03869 -0.00213 0.00726 -0.01371 -0.01143 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74384 1.22403 0.97421 1.01186 1.08397 0.92685 1.80177 1.78523 1.80021 0.22777 0.22911 0.22803 0.90569 0.69550 0.88551 0.98255 0.64379 0.92946 1.13258 0.85909 0.98384 0.85638 1.30328 1.03231 1.02380 0.42760 0.22217 0.34192 1.13255 0.85915 0.98044 0.84473 1.25418 1.04704 1.07370 0.39836 0.27961 0.34166 1.15917 0.83114 0.83061 0.70315 0.96386 1.02403 1.13178 0.13516 0.20755 0.44053 1.15910 0.83136 0.82285 0.72476 0.98629 1.06929 1.09227 0.23848 0.34029 0.37925 1.17455 0.81425 0.79712 0.20148 0.87869 0.84909 0.75279 0.04151 0.04443 0.13461 1.17450 0.81400 0.73961 0.82130 0.92864 0.71405 0.94812 0.17660 0.09379 0.24340 1.17453 0.81448 0.79646 0.12252 0.83176 0.83583 0.81050 0.13884 0.07551 0.10548 0.48359 0.19955 0.50346 0.19331 0.50380 0.19371 0.49171 0.19037 0.48587 0.16154 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N N C C C H H H H H -0.079376 -0.182976 -0.211399 -0.426995 -0.643925 0.311480 -0.653998 0.294095 0.316858 0.303233 0.302486 0.317922 0.352595 0.00000 5.37365476e-02 1.73928084e+00 -1.15720165e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1366 4.4208 -2.9413 5.3116 -47.0757 -58.6253 -53.6490 -9.8770 8.2100 1.8282 6.0410 -5.5086 -0.5323 -9.8770 8.2100 1.8282 -38.4207 -80.3044 -39.2202 -19.8585 -18.0744 -25.7779 -4.3580 -21.0090 -25.7976 6.5648 -1010.4899 -577.1400 -159.1142 -223.2655 37.1307 -161.0005 47.8762 -16.3696 59.3551 -307.4794 -210.7964 -122.4170 16.2526 -0.2211 -53.7337 0 -836.8256629 7.431E-9 3.853E-5 4.4913177,-4.0955293,-0.3957884,-7.3433281,6.1039363,1.3592208 C01 [X(C3H5Cl1N2O2)] 0.0537365 1.7392808 -1.1572016 @ 0.000000815 0.000022955 -0.000008048 0.000009937 -0.000056612 0.000024271 0.000022728 0.000025120 -0.000015485 0.000123810 -0.000039831 0.000014018 0.000000301 -0.000035808 -0.000002204 -0.000072554 0.000104204 -0.000062840 0.000012295 -0.000036588 0.000020746 -0.000102211 -0.000010481 0.000021740 -0.000001345 0.000005189 0.000002146 -0.000001047 0.000000325 0.000000747 0.000001129 -0.000001826 0.000000100 0.000002960 0.000010606 0.000013851 0.000003180 0.000012748 -0.000009042 131.4973 AuxInfo=1/0/N:7,6,8,1,5,4,2,3/CRV:2.3,3.3,7.1,8.1/rA:13ClO1O1NNC3CC3HHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s4;s7;s7;s5;s5;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000078516 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H5ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 131.4973 0 1 AuxInfo=1/0/N:7,6,8,1,5,4,2,3/CRV:2.3,3.3,7.1,8.1/rA:13ClO1O1NNC3CC3HHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s4;s7;s7;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27415.inp" -scrdir="/scratch/" chk=000078516-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 000078516 1 2 3 4 5 6 7 8 9 10 11 12 13 35 16 16 14 14 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 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 (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| 0.000110 0.000036 0.020939 0.007767 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.564826e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 423.9255554880 98 224 98 35 35 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 131.4973 AuxInfo=1/0/N:7,6,8,1,5,4,2,3/CRV:2.3,3.3,7.1,8.1/rA:13ClO1O1NNC3CC3HHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s4;s7;s7;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 4.077965 0.000000 5.381767 2.950930 0.000000 3.021116 2.371374 2.383065 0.000000 4.833409 4.333538 2.332082 2.341819 0.000000 2.923116 1.255972 2.985944 1.391375 3.670830 0.000000 1.903743 2.381561 4.490335 2.489376 4.797260 1.538090 0.000000 4.404869 3.007659 1.251906 1.437860 1.391952 2.525188 3.870979 0.000000 2.366423 3.226525 3.260613 1.027600 2.490885 2.049426 2.546449 2.129920 0.000000 2.444217 2.710359 4.948948 3.190973 5.492550 2.167721 1.099798 4.483026 3.287534 0.000000 2.445139 2.681908 5.100752 3.213628 5.451945 2.167810 1.099337 4.534875 3.312946 1.804941 0.000000 4.442171 4.780598 3.253859 2.548338 1.018426 3.913633 4.775305 2.135415 2.297745 5.552316 5.389597 0.000000 5.845539 5.040594 2.547157 3.271955 1.017909 4.537022 5.755812 2.060566 3.499375 6.412372 6.402184 1.753463 0.000000 C3H5ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 131.4973 AuxInfo=1/0/N:7,6,8,1,5,4,2,3/CRV:2.3,3.3,7.1,8.1/rA:13ClO1O1NNC3CC3HHHHH/rB:;;;;s2s4;s1s6;s3s4s5;s4;s7;s7;s5;s5;/rC:;;;;;;;;;;;;; 2.7015320 0.9770597 0.7263354 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= 1953 NPrTT= 9773 LenC2= 1838 LenP2D= 6524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 5.26D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -836.563444888221 -835.849020476727 0.714424411494 -836.411878997147 -0.562858520420 -836.809750966210 -0.397871969063 -836.805170403097 0.004580563113 -836.795822970489 0.009347432608 -836.824957524374 -0.029134553884 -836.825589643715 -0.000632119341 -836.825634198928 -0.000044555213 -836.825641762174 -0.000007563247 -836.825657483788 -0.000015721614 -836.825657514669 -0.000000030881 -836.825657471485 0.000000043184 -836.825657559845 -0.000000088359 -836.825657577997 -0.000000018152 -836.825657578396 -0.000000000399 -836.825657578430 -0.000000000034 -836.825657578441 -0.000000000011 -836.825657578 18 8.339035534650e+02 -2.824081554778e+03 7.294267882461e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736806. IVT= 48724 IEndB= 48724 NGot= 939524096 MDV= 927706847 LenX= 927706847 LenY= 927696802 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12714165. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.25D-15 2.38D-09 XBig12= 1.56D+02 7.14D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.25D-15 2.38D-09 XBig12= 3.70D+01 1.82D+00. 39 vectors produced by pass 2 Test12= 5.25D-15 2.38D-09 XBig12= 1.04D-01 6.86D-02. 39 vectors produced by pass 3 Test12= 5.25D-15 2.38D-09 XBig12= 1.39D-04 2.04D-03. 31 vectors produced by pass 4 Test12= 5.25D-15 2.38D-09 XBig12= 2.94D-08 2.07D-05. 4 vectors produced by pass 5 Test12= 5.25D-15 2.38D-09 XBig12= 1.74D-12 3.01D-07. 1 vectors produced by pass 6 Test12= 5.25D-15 2.38D-09 XBig12= 4.09D-16 5.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 192 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.021 -1.865 78.364 0.727 -1.170 31.457 115.121 -26.342 176.927 2.920 -2.634 45.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT203.500S 2017-06-13T09:56:32.000+02:00 -100.72096 -18.76919 -18.75220 -14.06477 -14.04254 -10.05650 -10.04081 -9.98570 -9.19956 -7.02499 -7.01239 -7.01115 -0.99302 -0.97069 -0.88223 -0.84267 -0.79383 -0.67901 -0.61971 -0.54417 -0.53652 -0.49203 -0.45433 -0.44706 -0.40420 -0.39720 -0.37548 -0.36763 -0.34892 -0.29932 -0.28449 -0.26059 -0.25106 -0.24237 -0.21994 -0.07240 -0.05981 0.00005 0.02448 0.07288 0.07888 0.10146 0.12372 0.14357 0.16312 0.17867 0.21294 0.23553 0.25643 0.26192 0.27262 0.28386 0.31057 0.33974 0.35851 0.38453 0.43662 0.44681 0.48649 0.50652 0.50936 0.52819 0.55523 0.57995 0.61270 0.67210 0.71057 0.72314 0.73639 0.76138 0.77456 0.78566 0.81138 0.84797 0.86665 0.92197 0.94263 0.97534 1.03117 1.05490 1.06406 1.17823 1.24073 1.34364 1.62719 1.65015 5.86805 5.88637 5.90361 8.66398 22.33464 22.36840 22.53959 31.40884 31.43949 41.50995 41.52416 217.54172 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N N C C C H H H H H -0.079381 -0.183009 -0.211405 -0.427046 -0.643931 0.311518 -0.653933 0.294128 0.316856 0.303215 0.302464 0.317926 0.352599 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl O O N N C C C -0.079381 -0.183009 -0.211405 -0.110189 0.026593 0.311518 -0.048254 0.294128 0.00000 6.46938302e-01 -1.96479828e+00 2.97019117e-01 7.70212943e+01 -1.86488352e+00 7.83642260e+01 7.26714528e-01 -1.17038643e+00 3.14567166e+01 -4.2329 0.0013 0.0018 0.0022 6.4369 11.1818 27.5520 66.8035 126.2823 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4915 66.7867 126.2813 129.7621 219.9043 350.0183 390.9893 429.1708 467.7053 541.7383 560.2943 634.7612 676.9727 699.4239 731.5098 896.1502 902.2873 975.6638 1059.9901 1150.7088 1210.1400 1254.6466 1306.7577 1414.1500 1475.5930 1614.5731 1637.5798 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