Gaussian 09 GINC-KIMIK2062 CBGUSER 000035577 EM64L-G09RevD.01 5-May-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 296.4961999999999 0 1 AuxInfo=1/0/N:13,18,11,9,8,10,12,16,15,14,17,1,2,3,7,6,5,4/E:(12,13,14)/CRV:8.3,9.3,10.3,15.2,16.2,17.2/rA:34ClClClON2N2N2CCCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s10;s11;s4s5s6;s5s7;s6s7;s1s2s3s15;s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7290.inp" -scrdir="/scratch/" chk=000035577.chk nprocshared=4 mem=3GB #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 000035577 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 16 18 18 18 17 17 17 12 14 14 15 14 16 15 16 9 10 19 20 11 21 22 12 23 24 13 25 26 27 28 29 30 31 17 18 32 33 34 1.8106 1.8085 1.8099 1.4209 1.3707 1.3448 1.3429 1.3449 1.3428 1.3427 1.3428 1.5313 1.5279 1.0971 1.0971 1.5292 1.0971 1.0973 1.523 1.097 1.097 1.5214 1.096 1.096 1.0973 1.0974 1.0945 1.0947 1.0947 1.4909 1.4909 1.0944 1.0939 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 12 14 14 15 9 9 9 10 10 19 8 8 8 11 11 21 8 8 8 12 12 23 9 9 9 13 13 25 4 4 4 10 10 27 11 11 11 29 29 30 4 4 5 5 5 7 6 6 7 1 1 1 2 2 3 16 16 16 32 32 33 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 15 16 16 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 5 6 6 7 17 17 7 18 18 2 3 15 3 15 15 32 33 34 33 34 34 116.8238 113.5407 113.5434 113.3664 113.4304 108.9192 109.0272 109.2944 109.2006 106.7527 113.4237 109.149 108.8281 109.1896 109.3064 106.7264 111.5162 110.1657 110.2001 109.517 109.3833 105.8998 111.3593 109.7899 109.7836 109.1162 109.4265 107.2722 108.8633 109.8756 110.0153 109.4162 109.291 109.3628 110.2356 110.9816 111.0292 108.093 108.0724 108.3234 116.8842 116.8352 126.2806 126.6356 116.6721 116.6923 126.6333 116.6651 116.7015 105.5659 107.8707 110.832 105.7827 115.7393 110.6102 110.5901 109.7384 111.0063 108.7658 108.0578 108.6195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 14 14 14 12 12 15 15 14 14 16 16 14 14 16 16 15 15 10 10 10 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 5 5 5 7 7 7 6 6 6 7 7 7 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 14 14 14 14 15 15 14 14 16 16 15 15 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 10 27 28 5 6 4 6 7 17 4 5 7 18 5 17 6 18 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 4 27 28 4 27 28 4 27 28 29 30 31 29 30 31 29 30 31 1 2 3 1 2 3 32 33 34 32 33 34 -179.2039 60.9904 -59.4672 -0.0341 179.9925 -179.9864 -0.0159 0.0192 179.9838 179.9748 0.0043 0.0067 -179.9797 -0.0101 -179.9747 -0.0041 179.9824 -178.9832 -57.0027 59.1192 59.0641 -178.9554 -62.8335 -57.0724 64.9081 -178.97 -178.6579 59.5158 -56.9776 -56.9145 -178.7408 64.7658 59.528 -62.2982 -178.7917 -177.0312 -56.072 61.6232 61.0109 -178.0299 -60.3347 -55.4006 65.5586 -176.7462 -179.3581 -59.2677 60.4565 -57.1574 62.933 -177.3428 58.4897 178.5801 -61.6958 -179.8578 -60.1311 60.4106 58.7894 178.5161 -60.9423 -58.3043 61.4225 -178.0359 -119.9662 0.1786 120.4375 60.002 -179.8532 -59.5943 -37.4008 82.5926 -157.3319 142.6114 -97.3952 22.6803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 204 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 34 34 34 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= 11628 NPrTT= 56368 LenC2= 9095 LenP2D= 27402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.29D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00360 0.00395 0.00419 0.00481 0.00847 0.00887 0.01411 0.01621 0.02074 0.02274 0.02418 0.02442 0.02449 0.02930 0.03486 0.03524 0.03549 0.03717 0.04688 0.04820 0.04836 0.04847 0.04910 0.05469 0.05542 0.05595 0.07121 0.07588 0.08116 0.08360 0.08413 0.08420 0.10632 0.11029 0.11911 0.12019 0.12218 0.12261 0.12263 0.13517 0.15944 0.15995 0.16000 0.16022 0.16119 0.16264 0.19984 0.21624 0.21905 0.21912 0.21932 0.22154 0.23983 0.24999 0.25000 0.25000 0.25000 0.25074 0.25133 0.25324 0.25417 0.25437 0.27009 0.28118 0.29332 0.29561 0.29832 0.30213 0.30584 0.32310 0.33483 0.33971 0.33984 0.33985 0.34002 0.34004 0.34015 0.34025 0.34129 0.34138 0.34154 0.34273 0.34281 0.34289 0.34313 0.34358 0.34762 0.35505 0.49340 0.51658 0.54026 0.56355 0.56574 0.57773 0.58252 RFO step: Lambda=-8.33562620D-07. 1 2 3 0.00245992 0.00000393 0.00000000 0.00000298 0.00000092 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.52418 3.48896 3.52375 2.84288 2.56943 2.59759 2.55930 2.58017 2.58424 2.56885 2.60406 2.92023 2.92398 2.09757 2.09741 2.92076 2.09740 2.09710 2.88403 2.09114 2.09096 2.91728 2.09631 2.09600 2.08844 2.08756 2.08875 2.09070 2.09073 2.90277 2.83592 2.08125 2.09165 2.07865 2.05281 1.99396 2.01012 2.00843 1.96722 1.90467 1.90510 1.91553 1.91175 1.85623 1.97311 1.90879 1.90910 1.90682 1.90725 1.85504 1.94162 1.91804 1.92051 1.90600 1.90842 1.86771 1.97066 1.90620 1.90516 1.91147 1.91230 1.85442 1.85820 1.88687 1.89122 1.96523 1.96833 1.89094 1.94542 1.93790 1.93725 1.88120 1.88126 1.87804 2.07593 2.01971 2.18755 2.19987 2.06104 2.02227 2.16642 2.05730 2.05938 1.89651 1.90158 1.90061 1.89674 1.96626 1.90128 1.92652 1.91326 1.92739 1.87172 1.93702 1.88658 -3.12896 1.03859 -1.00727 0.01712 -3.12651 -3.14144 0.00240 0.00098 -3.13975 3.13805 -0.00573 0.00614 -3.12205 -0.00056 3.14018 -0.00326 3.12491 -3.11617 -0.98748 1.03755 1.03412 -3.12037 -1.09535 -0.98780 1.14089 -3.11726 -3.12100 1.04914 -1.00322 -0.99424 -3.10728 1.12354 1.03757 -1.07547 -3.12784 -3.13602 -1.00490 1.01573 1.01736 -3.13470 -1.11407 -1.00552 1.12560 -3.13695 -3.09637 -1.03160 1.11498 -0.97628 1.08849 -3.04812 1.06200 3.12677 -1.00984 3.13870 -1.04681 1.04141 1.01054 3.10821 -1.08675 -1.01707 1.08060 -3.11436 -2.10126 0.00403 2.11006 1.04111 -3.13679 -1.03075 -0.62447 1.43352 -2.77290 2.52970 -1.69550 0.38126 -0.00001 0.00005 -0.00003 -0.00006 0.00020 -0.00023 0.00017 -0.00008 -0.00004 0.00006 -0.00015 0.00003 0.00002 0.00003 0.00002 0.00003 0.00002 0.00003 0.00010 0.00005 0.00004 0.00006 0.00000 0.00001 0.00000 0.00000 0.00004 0.00002 0.00002 -0.00007 0.00005 0.00001 -0.00002 0.00004 0.00003 0.00003 0.00007 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00005 0.00002 0.00001 -0.00007 -0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00010 0.00007 0.00003 -0.00003 0.00003 -0.00001 0.00003 0.00002 -0.00006 0.00000 -0.00001 0.00002 -0.00006 0.00007 -0.00002 0.00004 -0.00001 -0.00001 -0.00002 0.00003 -0.00004 -0.00002 0.00001 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00007 0.00007 -0.00001 -0.00004 0.00006 -0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00003 0.00004 -0.00010 -0.00004 -0.00002 0.00003 0.00009 0.00011 -0.00011 0.00007 -0.00011 -0.00027 -0.00007 0.00003 -0.00004 -0.00004 -0.00015 0.00010 0.00006 -0.00003 -0.00007 -0.00005 -0.00004 -0.00003 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 0.00001 -0.00005 -0.00006 0.00000 0.00000 -0.00004 -0.00005 -0.00006 0.00002 0.00016 -0.00003 -0.00001 -0.00003 -0.00033 0.00009 -0.00008 0.00036 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00005 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00007 0.00006 -0.00010 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00007 0.00001 -0.00004 -0.00003 -0.00007 0.00019 0.00000 0.00004 0.00003 -0.00004 -0.00004 0.00000 -0.00013 -0.00003 0.00017 -0.00040 0.00021 0.00019 -0.00014 -0.00005 0.00016 0.00000 -0.00005 -0.00014 0.00001 0.00036 -0.00019 0.00008 0.00018 0.00000 -0.00002 -0.00019 -0.00004 0.00010 0.00017 -0.00005 -0.00027 0.00020 0.00051 -0.00001 -0.00018 0.00009 0.00004 0.00055 -0.00097 0.00110 -0.00019 -0.00045 0.00081 -0.00126 0.00008 0.00010 0.00008 0.00010 0.00012 0.00011 0.00007 0.00009 0.00008 0.00001 -0.00007 0.00007 -0.00001 -0.00009 0.00005 0.00001 -0.00007 0.00007 -0.00002 -0.00004 -0.00001 -0.00003 -0.00005 -0.00002 -0.00004 -0.00006 -0.00002 -0.00004 -0.00010 0.00010 -0.00001 -0.00007 0.00013 -0.00005 -0.00011 0.00009 0.00001 -0.00001 0.00004 0.00003 0.00001 0.00006 -0.00001 -0.00003 0.00002 -0.00030 -0.00016 -0.00004 -0.00006 0.00008 0.00020 -0.00115 -0.00102 -0.00096 0.00079 0.00092 0.00098 -0.00015 -0.00015 -0.00020 0.00052 0.00056 -0.00053 0.00035 -0.00022 -0.00015 -0.00002 -0.00054 0.00008 0.00012 0.00009 0.00004 0.00010 0.00004 0.00007 0.00029 0.00013 0.00012 0.00013 -0.00001 -0.00001 -0.00010 -0.00011 0.00014 0.00003 0.00006 -0.00057 -0.00004 0.00006 -0.00013 0.00019 0.00040 0.00019 0.00037 -0.00027 0.00000 -0.00001 0.00007 0.00004 -0.00007 -0.00004 0.00003 0.00000 -0.00003 -0.00001 -0.00005 0.00006 -0.00013 0.00014 0.00004 -0.00005 0.00028 -0.00028 -0.00016 0.00003 0.00013 -0.00010 -0.00013 0.00025 0.00028 0.00020 0.00012 -0.00063 -0.00034 0.00041 -0.00002 0.00003 -0.00004 -0.00005 -0.00006 0.00014 0.00034 0.00009 -0.00043 0.00002 -0.00011 0.00009 0.00012 0.00018 -0.00032 0.00003 0.00038 -0.00009 0.00001 -0.00059 0.00029 -0.00038 0.00023 -0.00009 0.00071 -0.00059 0.00017 -0.00098 -0.00050 -0.00116 -0.00035 -0.00006 0.00101 0.00069 -0.00082 0.00005 -0.00005 0.00026 -0.00122 0.00108 -0.00001 -0.00087 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2.58394 2.56893 2.60358 2.92027 2.92403 2.09761 2.09741 2.92083 2.09739 2.09711 2.88428 2.09124 2.09105 2.91743 2.09625 2.09593 2.08834 2.08746 2.08885 2.09068 2.09073 2.90221 2.83604 2.08128 2.09151 2.07880 2.05288 1.99424 2.01042 2.00853 1.96723 1.90464 1.90517 1.91556 1.91167 1.85623 1.97320 1.90878 1.90903 1.90681 1.90718 1.85511 1.94147 1.91817 1.92054 1.90602 1.90877 1.86732 1.97048 1.90623 1.90528 1.91136 1.91218 1.85471 1.85840 1.88707 1.89130 1.96457 1.96793 1.89155 1.94540 1.93798 1.93724 1.88112 1.88116 1.87818 2.07614 2.01976 2.18728 2.19949 2.06114 2.02255 2.16640 2.05743 2.05922 1.89654 1.90191 1.90038 1.89675 1.96603 1.90138 1.92621 1.91367 1.92730 1.87241 1.93624 1.88671 -3.12985 1.03826 -1.00847 0.01649 -3.12637 -3.13992 0.00308 -0.00002 -3.13961 3.13804 -0.00492 0.00395 -3.11988 -0.00077 3.13886 -0.00134 3.12246 -3.11758 -0.98885 1.03622 1.03269 -3.12177 -1.09670 -0.98925 1.13948 -3.11864 -3.12020 1.04992 -1.00207 -0.99344 -3.10651 1.12468 1.03833 -1.07473 -3.12673 -3.13641 -1.00552 1.01554 1.01694 -3.13536 -1.11430 -1.00598 1.12490 -3.13722 -3.09406 -1.02928 1.11729 -0.97389 1.09089 -3.04573 1.06413 3.12891 -1.00770 3.13750 -1.04809 1.04035 1.00950 3.10710 -1.08764 -1.01833 1.07927 -3.11547 -2.09920 0.00582 2.11180 1.04420 -3.13397 -1.02799 -0.62581 1.43308 -2.77299 2.53244 -1.69185 0.38527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000044 0.009995 0.002460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.659516e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 16 18 18 18 17 17 17 12 14 14 15 14 16 15 16 9 10 19 20 11 21 22 12 23 24 13 25 26 27 28 29 30 31 17 18 32 33 34 1.8649 1.8463 1.8647 1.5044 1.3597 1.3746 1.3543 1.3654 1.3675 1.3594 1.378 1.5453 1.5473 1.11 1.1099 1.5456 1.1099 1.1097 1.5262 1.1066 1.1065 1.5438 1.1093 1.1092 1.1052 1.1047 1.1053 1.1064 1.1064 1.5361 1.5007 1.1014 1.1069 1.1 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 12 14 14 15 9 9 9 10 10 19 8 8 8 11 11 21 8 8 8 12 12 23 9 9 9 13 13 25 4 4 4 10 10 27 11 11 11 29 29 30 4 4 5 5 5 7 6 6 7 1 1 1 2 2 3 16 16 16 32 32 33 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 15 16 16 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 5 6 6 7 17 17 7 18 18 2 3 15 3 15 15 32 33 34 33 34 34 117.6173 114.2455 115.1713 115.0746 112.7132 109.1294 109.1541 109.752 109.5353 106.3543 113.0508 109.3659 109.3835 109.2527 109.2773 106.2858 111.2467 109.8954 110.0373 109.2055 109.3446 107.0117 112.9103 109.2173 109.1574 109.5193 109.5667 106.2503 106.4668 108.1097 108.3591 112.5996 112.7772 108.3431 111.4643 111.0334 110.996 107.785 107.7881 107.6037 118.9418 115.7209 125.3373 126.0434 118.089 115.8676 124.127 117.8749 117.9939 108.662 108.9526 108.8968 108.675 112.6585 108.9353 110.3812 109.6218 110.4314 107.2416 110.9829 108.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 14 14 14 12 12 15 15 14 14 16 16 14 14 16 16 15 15 10 10 10 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 5 5 5 7 7 7 6 6 6 7 7 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 12 12 12 14 14 14 14 15 15 14 14 16 16 15 15 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 10 27 28 5 6 4 6 7 17 4 5 7 18 5 17 6 18 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 4 27 28 4 27 28 4 27 28 29 30 31 29 30 31 29 30 31 1 2 3 1 2 3 32 33 34 32 33 -179.2763 59.507 -57.7123 0.9809 -179.1359 -179.9913 0.1377 0.0561 -179.8945 179.797 -0.3283 0.3515 -178.8801 -0.0323 179.9193 -0.1868 179.044 -178.5436 -56.5785 59.4471 59.2506 -178.7843 -62.7587 -56.5968 65.3683 -178.6061 -178.82 60.1115 -57.4805 -56.9655 -178.034 64.374 59.4486 -61.6198 -179.2118 -179.6809 -57.5766 58.1971 58.2905 -179.6051 -63.8314 -57.612 64.4923 -179.734 -177.4087 -59.1061 63.8839 -55.9368 62.3658 -174.6442 60.848 179.1506 -57.8594 179.8345 -59.9779 59.6683 57.8999 178.0875 -62.2663 -58.2736 61.914 -178.4398 -120.3931 0.2308 120.8978 59.6512 -179.7248 -59.0579 -35.7793 82.1345 -158.8757 144.941 -97.1452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.4961999999999 AuxInfo=1/0/N:13,18,11,9,8,10,12,16,15,14,17,1,2,3,7,6,5,4/E:(12,13,14)/CRV:8.3,9.3,10.3,15.2,16.2,17.2/rA:34ClClClON2N2N2CCCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s10;s11;s4s5s6;s5s7;s6s7;s1s2s3s15;s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882103 0.000000 2.926625 2.885677 0.000000 5.902513 4.955063 5.902950 0.000000 3.718379 2.910889 3.718385 2.313989 0.000000 5.104285 5.218021 5.099034 2.313472 2.399582 0.000000 3.125569 4.036476 3.116240 4.056446 2.399615 2.399552 0.000000 8.156031 6.139989 8.160497 3.757149 5.022645 6.055973 7.356317 0.000000 9.668686 7.657699 9.657811 4.952475 6.484310 7.260916 8.767751 1.531289 0.000000 7.566956 5.927053 7.563372 2.395392 4.130735 4.704238 6.295482 1.527859 2.557305 0.000000 10.451141 8.231524 10.454138 6.280762 7.533735 8.591517 9.894871 2.558297 1.529165 3.925802 0.000000 6.080044 4.535525 6.083471 1.420919 2.620918 3.598754 4.866080 2.522061 3.902164 1.523010 5.080207 0.000000 11.933690 9.742684 11.905933 7.471438 8.920569 9.778820 11.245623 3.899362 2.519433 5.076360 1.521367 6.386592 0.000000 4.762932 4.251714 4.761033 1.370717 1.344829 1.344937 2.685729 4.893771 6.207430 3.675486 7.451047 2.378160 8.718299 0.000000 2.724138 2.799196 2.719942 3.503632 1.342853 2.681046 1.342749 6.348289 7.821481 5.469213 8.838229 3.963310 10.243371 2.248195 0.000000 4.342369 5.037407 4.334125 3.503279 2.681114 1.342768 1.342791 7.141881 8.435514 5.886461 9.698736 4.625515 10.951472 2.248250 2.244162 0.000000 1.810592 1.808550 1.809886 4.726950 2.413162 4.171929 2.413338 6.966631 8.490779 6.360620 9.312417 4.843443 10.784900 3.616415 1.490883 3.613119 0.000000 5.279708 6.402902 5.269441 4.726336 4.172056 2.413052 2.413542 8.459250 9.672745 7.116696 11.001258 5.974224 12.189818 3.616479 3.613239 1.490942 4.826855 0.000000 8.053954 5.763225 7.742674 4.044778 4.973290 6.253151 7.330893 1.097118 2.153588 2.155401 2.788046 2.734109 4.176216 5.030661 6.247973 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50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74387 1.22397 0.97484 1.01087 1.09453 0.90695 1.79631 1.80249 1.78844 0.22771 0.22708 0.22854 0.84295 0.92322 0.74091 0.78698 0.92258 0.60490 0.74387 1.22397 0.97496 1.01036 1.09669 0.89714 1.79220 1.79160 1.80344 0.22815 0.22812 0.22704 0.78947 0.78324 0.93489 0.66786 0.71088 0.93466 0.74387 1.22397 0.97484 1.01088 1.09453 0.90691 1.79642 1.80255 1.78828 0.22770 0.22706 0.22856 0.84441 0.92414 0.73879 0.78929 0.92299 0.60119 1.13229 0.85936 0.95074 0.86587 0.99653 1.19265 1.26793 0.14695 0.32518 0.43191 1.15969 0.83026 0.89097 0.71409 1.03537 1.05080 0.87883 0.06997 0.10095 0.29901 1.15973 0.83023 0.89531 0.72746 0.94944 1.13204 0.86850 -0.11182 0.23686 0.27213 1.15974 0.83021 0.89647 0.72113 1.14287 0.94243 0.86554 0.24950 -0.12929 0.27074 1.17425 0.81423 0.72466 0.60334 0.87008 0.88234 0.92571 0.05593 0.13019 0.18447 1.17427 0.81422 0.72646 0.59864 0.86292 0.88575 0.92391 0.04251 0.12938 0.19631 1.17423 0.81416 0.72444 0.61076 0.85429 0.89564 0.93805 0.04818 0.13319 0.21886 1.17426 0.81426 0.72615 0.58974 0.86496 0.88590 0.92485 0.04334 0.14144 0.20429 1.17433 0.81413 0.74920 0.59730 0.83045 0.80684 0.98551 0.03691 0.06994 0.23220 1.17422 0.81433 0.72676 0.66991 0.88262 0.91686 0.92348 0.14663 0.21415 0.22945 1.17433 0.81417 0.78981 0.23093 0.84275 0.90585 0.79929 0.00655 0.24262 0.16970 1.17435 0.81409 0.78220 0.22262 0.89186 0.90901 0.77456 0.15504 -0.24950 0.21373 1.17445 0.81404 0.79135 0.30491 0.90712 0.91855 0.72154 0.09093 0.07488 0.19338 1.17461 0.81361 0.69066 1.19381 0.79964 0.89338 0.78816 0.20144 0.21399 0.15847 1.17413 0.81427 0.72875 0.69731 0.91598 0.90892 0.93918 0.17962 0.17571 0.21395 0.51839 0.28777 0.51841 0.28685 0.51858 0.28606 0.51842 0.28861 0.51627 0.26529 0.51635 0.26633 0.51926 0.28012 0.51924 0.27838 0.51717 0.25791 0.51697 0.25758 0.51592 0.26443 0.51550 0.27191 0.51545 0.27191 0.50813 0.24077 0.50729 0.24040 0.50864 0.23860 -1.9235 -0.9596 -0.0478 2.1501 -125.5304 -134.6483 -125.4252 -10.8929 -0.0111 0.1036 3.0043 -6.1137 3.1094 -10.8929 -0.0111 0.1036 -143.1161 -147.7397 -1.2899 -29.1239 -85.5539 -1.4066 -37.3587 -51.1805 0.0006 0.3469 -11199.0709 -2573.5475 -474.5777 -547.6053 14.4152 -466.4020 -2.6949 -2.6438 1.9818 -2187.2957 -1863.5585 -491.2335 4.5487 -0.8202 -117.8737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.4961999999999 AuxInfo=1/0/N:13,18,11,9,8,10,12,16,15,14,17,1,2,3,7,6,5,4/E:(12,13,14)/CRV:8.3,9.3,10.3,15.2,16.2,17.2/rA:34ClClClON2N2N2CCCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s10;s11;s4s5s6;s5s7;s6s7;s1s2s3s15;s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.014990 0.000000 3.035434 3.015051 0.000000 6.003421 5.022094 6.007846 0.000000 3.793366 2.929567 3.797999 2.355233 0.000000 5.164558 5.273995 5.161033 2.307456 2.434084 0.000000 3.146185 4.078603 3.140810 4.082414 2.418395 2.425590 0.000000 8.431260 6.378395 8.472418 3.825525 5.176433 6.125945 7.504055 0.000000 9.947820 7.918307 9.968811 5.001898 6.630727 7.295472 8.893377 1.545321 0.000000 7.754028 6.072633 7.762028 2.427749 4.222722 4.726627 6.373332 1.547302 2.574615 0.000000 10.797986 8.560863 10.853607 6.357585 7.722881 8.664573 10.074812 2.578231 1.545599 3.958475 0.000000 6.259298 4.635219 6.278403 1.504389 2.725447 3.686386 4.980574 2.536690 3.922207 1.526161 5.114902 0.000000 12.291411 10.094846 12.327024 7.576248 9.132753 9.866725 11.439411 3.957186 2.574838 5.149364 1.543760 6.458950 0.000000 4.849816 4.298735 4.852064 1.359686 1.374584 1.365369 2.723019 4.970613 6.263595 3.702799 7.543756 2.451197 8.833111 0.000000 2.773622 2.820172 2.774084 3.546945 1.354325 2.723141 1.359379 6.520128 7.983556 5.569543 9.053150 4.079208 10.477165 2.291861 0.000000 4.395675 5.123450 4.391030 3.535730 2.744530 1.367521 1.378008 7.274112 8.531210 5.957595 9.843078 4.758006 11.105384 2.307090 2.309668 0.000000 1.864917 1.846278 1.864689 4.834743 2.480479 4.258966 2.455506 7.231164 8.758595 6.540911 9.642954 5.015157 11.135485 3.712767 1.536080 3.707993 0.000000 5.317067 6.499778 5.322129 4.765255 4.245112 2.457894 2.468266 8.579888 9.745849 7.181501 11.121625 6.112084 12.313501 3.686004 3.688129 1.500702 4.923126 0.000000 8.362200 6.012171 8.098476 4.147585 5.156301 6.376685 7.528226 1.109988 2.178142 2.187936 2.814020 2.760887 4.247775 5.148640 6.457112 7.434140 7.017421 8.797609 0.000000 8.089026 6.112228 8.475812 4.127947 5.187232 6.347403 7.534272 1.109902 2.178398 2.185074 2.793501 2.777250 4.237721 5.141860 6.486439 7.414529 7.075237 8.757540 1.777004 0.000000 10.187302 8.420299 10.447283 5.096607 6.909706 7.319471 9.069651 2.181140 1.109898 2.791309 2.179919 4.214902 2.804733 6.399842 8.253679 8.597480 9.130864 9.728499 3.094687 2.543169 0.000000 10.410009 8.345561 10.149554 5.134711 6.898054 7.368742 9.080474 2.181248 1.109736 2.814161 2.180116 4.217443 2.799719 6.424431 8.241938 8.635753 9.091346 9.789256 2.525283 3.094830 1.776004 0.000000 8.024242 6.681603 8.345648 2.617483 4.627516 4.760081 6.599466 2.187238 2.826595 1.106582 4.256688 2.159812 5.286639 3.918880 5.927843 6.042667 7.003206 7.152901 3.103583 2.531650 2.588220 3.174751 0.000000 8.332478 6.626685 7.994776 2.661242 4.621281 4.811942 6.616937 2.188989 2.808095 1.106487 4.260382 2.161534 5.276324 3.947349 5.924607 6.084060 6.978167 7.214624 2.555324 3.102896 3.107455 2.592714 1.779125 0.000000 10.735238 8.281766 10.560774 6.558476 7.706476 8.846429 10.091723 2.801997 2.179031 4.251734 1.109321 5.228142 2.181326 7.662858 9.004654 9.963507 9.477494 11.293643 2.580841 3.105061 3.094149 2.536672 4.793597 4.468071 0.000000 10.526737 8.365141 10.853716 6.531502 7.722271 8.808274 10.086804 2.805864 2.178132 4.238685 1.109156 5.230273 2.181814 7.645995 9.021036 9.933918 9.522285 11.243889 3.145218 2.562820 2.530913 3.093541 4.427973 4.785411 1.774667 0.000000 5.723873 4.195252 6.209601 2.125590 2.669460 3.993133 4.957495 2.813854 4.264792 2.201555 5.280388 1.105154 6.691519 2.722508 3.951117 4.910809 4.714115 6.305492 3.117871 2.597643 4.472200 4.799935 2.550019 3.103450 5.441471 5.160440 0.000000 6.144844 4.130728 5.716977 2.128479 2.633665 3.997348 4.941843 2.854295 4.281096 2.203389 5.326432 1.104691 6.719054 2.713807 3.920901 4.909619 4.670972 6.318603 2.626110 3.206428 4.810661 4.453760 3.101832 2.525879 5.206815 5.519957 1.791683 0.000000 12.938192 10.641257 12.993464 8.511013 9.925254 10.814241 12.276789 4.775279 3.537792 6.089258 2.203114 7.310543 1.105321 9.727523 11.253204 12.019635 11.806390 13.268869 4.937258 4.921102 3.820668 3.815796 6.270872 6.269378 2.526944 2.529949 7.463086 7.504055 0.000000 12.523397 10.526735 12.755016 7.683967 9.378526 9.930152 11.620086 4.284101 2.843683 5.304829 2.198458 6.682694 1.106353 8.974374 10.725550 11.201436 11.468593 12.345878 4.815823 4.470382 2.620999 3.163117 5.208691 5.485836 3.108174 2.547382 6.865227 7.107737 1.786840 0.000000 12.697705 10.458331 12.502434 7.702744 9.362075 9.959728 11.620629 4.278570 2.840697 5.311178 2.197995 6.677408 1.106367 8.984769 10.708377 11.223565 11.428538 12.386881 4.463207 4.801748 3.167193 2.612345 5.520296 5.204796 2.548504 3.108216 7.077170 6.862640 1.786887 1.785620 0.000000 6.325754 7.214796 6.038215 4.818626 4.749911 2.621249 3.318022 8.624365 9.675824 7.156081 11.112142 6.254081 12.217823 3.949591 4.412262 2.148559 5.739674 1.101350 8.860043 8.924599 9.638578 9.606958 7.108844 7.034903 11.301829 11.330660 6.614042 6.471411 13.213063 12.235140 12.203354 0.000000 5.478499 6.964641 6.030413 5.127500 4.724454 2.917588 3.038004 8.892823 10.025247 7.493647 11.402699 6.478339 12.570773 4.127938 4.205722 2.143089 5.406046 1.106853 9.223899 8.977280 9.898030 10.147087 7.314675 7.626800 11.664730 11.451565 6.545650 6.838606 13.529707 12.515623 12.707532 1.777848 0.000000 5.184983 6.615275 4.967038 5.623810 4.743047 3.349528 2.573551 9.396300 10.621437 8.048328 11.960009 6.886667 13.195481 4.439174 3.914549 2.148149 4.893811 1.099975 9.524899 9.562070 10.668748 10.658482 8.103491 8.075169 12.064173 12.076549 7.052478 6.965791 14.127772 13.279279 13.263493 1.813984 1.786421 0.000000 0.4699027 0.1120685 0.0964445 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= 219 219 219 219 219 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 56368 LenC2= 8991 LenP2D= 27069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.36D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2046.86378230033 -2046.34695959224 0.516822708089 -2047.11781452675 -0.770854934503 -2047.16622083002 -0.048406303272 -2047.24480100075 -0.078580170730 -2047.25536651019 -0.010565509438 -2047.25705413421 -0.001687624027 -2047.25739583060 -0.000341696390 -2047.25744201962 -0.000046189015 -2047.25745053984 -0.000008520225 -2047.25747643053 -0.000025890683 -2047.25747636709 0.000000063441 -2047.25747670772 -0.000000340636 -2047.25747695719 -0.000000249472 -2047.25747698951 -0.000000032314 -2047.25747699113 -0.000000001625 -2047.25747699125 -0.000000000114 -2047.25747699122 0.000000000025 -2047.25747699 18 2.041461303065e+03 -8.194158896899e+03 2.425013246104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.56771329e-01 -3.77548927e-01 -1.88053604e-02 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 17 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016011912 -0.002667402 -0.023264836 -0.024247147 0.008342948 0.000164451 0.015738398 -0.002188083 0.023481977 0.027642293 -0.031237755 0.000405590 0.001298853 0.013252270 0.000519463 -0.013865331 -0.009074541 -0.000301177 0.009009080 0.017286569 -0.000278516 -0.000324302 0.000295773 -0.000468503 0.005244963 0.001541210 -0.000019507 0.002104653 -0.006901082 0.000136697 0.001768992 -0.003666738 0.000747143 -0.029867459 0.022692702 -0.000073529 -0.004963709 0.003271256 -0.000521009 -0.030872103 -0.010039615 -0.000987222 -0.006829780 0.010376919 -0.001019914 0.023802994 -0.033821266 0.002592387 0.004898242 0.019109586 0.000054609 0.004691691 -0.002899889 0.006831391 0.001253863 0.005927416 0.005835908 0.001115745 0.005504300 -0.006247360 -0.001841621 -0.005592686 -0.005622171 -0.001976932 -0.004698923 0.006172236 -0.000683188 -0.003462608 -0.006074965 -0.000797749 -0.003221052 0.006248675 0.002809789 0.005933215 0.005107827 0.002038461 0.004881969 -0.006147587 0.003063686 0.006068040 -0.002690642 0.003208778 0.005985641 0.002389099 -0.006955701 0.003769551 -0.000054358 -0.002404673 -0.005045962 -0.004829695 -0.001644385 -0.004009988 0.005810750 -0.003789828 -0.005166158 -0.000352484 0.001407718 -0.004122352 -0.006375421 0.003953798 0.003576735 -0.001169309 0.033821266 0.010235492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2047.27439255155 -2047.27441497538 -0.000022423826 -2047.27441058895 0.000004386428 -2047.27441595094 -0.000005361991 -2047.27441609211 -0.000000141169 -2047.27441610871 -0.000000016596 -2047.27441610986 -0.000000001154 -2047.27441610996 -0.000000000105 -2047.27441611002 -0.000000000056 -2047.27441611 9 2.040271363158e+03 -8.127852990234e+03 2.392771222073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726362 -100.725221 -100.725169 -18.827254 -14.043565 -14.034114 -14.034107 -10.088040 -10.055728 -10.028487 -10.013393 -9.966637 -9.908809 -9.906395 -9.903090 -9.895276 -9.894208 -9.883665 -9.205088 -9.203804 -9.203749 -7.031999 -7.030651 -7.030604 -7.016758 -7.016255 -7.015560 -7.015506 -7.015115 -7.015057 -1.025980 -0.964387 -0.878838 -0.855261 -0.840655 -0.766433 -0.765409 -0.743212 -0.712025 -0.701005 -0.668603 -0.656243 -0.607690 -0.576240 -0.564103 -0.543863 -0.530540 -0.521108 -0.495909 -0.464936 -0.456158 -0.446396 -0.428212 -0.423403 -0.415464 -0.398722 -0.391577 -0.389735 -0.371962 -0.365477 -0.362904 -0.358985 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C C C C C C C H H H H H H H H H H H H H H H H 0.152849 0.161452 0.153621 -0.169403 -0.029941 0.040119 0.050653 -0.365210 -0.354367 -0.411793 -0.369187 -0.296802 -0.698407 0.024008 0.312042 0.008845 -0.927772 -0.747823 0.193839 0.194748 0.195360 0.192975 0.218443 0.217317 0.200622 0.202375 0.224912 0.225460 0.219658 0.212594 0.212638 0.251107 0.252309 0.252761 0.00000 -14.03411 -14.03411 -10.08804 -10.05573 -10.02849 -10.01339 -9.96664 -9.90881 -9.90639 -9.90309 -9.89528 -9.89421 -9.88366 -9.20509 -9.20380 -9.20375 -7.03200 -7.03065 -7.03060 -7.01676 -7.01626 -7.01556 -7.01551 -7.01511 -7.01506 -1.02598 -0.96439 -0.87884 -0.85526 -0.84066 -0.76643 -0.76541 -0.74321 -0.71202 -0.70100 -0.66860 -0.65624 -0.60769 -0.57624 -0.56410 -0.54386 -0.53054 -0.52111 -0.49591 -0.46494 -0.45616 -0.44640 -0.42821 -0.42340 -0.41546 -0.39872 -0.39158 -0.38973 -0.37196 -0.36548 -0.36290 -0.35898 -0.34672 -0.33763 -0.32442 -0.32321 -0.31376 -0.30576 -0.30423 -0.30402 -0.29537 -0.29328 -0.29123 -0.28256 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195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72636 -100.72522 -100.72517 -18.82725 -14.04357 -14.03411 -14.03411 -10.08804 -10.05573 -10.02849 -10.01339 -9.96664 -9.90881 -9.90639 -9.90309 -9.89528 -9.89421 -9.88366 -9.20509 -9.20380 -9.20375 -7.03200 -7.03065 -7.03060 -7.01676 -7.01626 -7.01556 -7.01551 -7.01511 -7.01506 -1.02598 -0.96439 -0.87884 -0.85526 -0.84066 -0.76643 -0.76541 -0.74321 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0.00388 0.00079 0.00135 -0.12396 0.00136 0.00159 0.00013 -0.00405 0.01286 -0.01860 -0.00858 -0.01269 -0.00364 -0.00060 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74388 1.22396 0.97496 1.01106 1.09641 0.91161 1.79605 1.80312 1.78722 0.22790 0.22719 0.22885 0.83745 0.92933 0.72238 0.80391 0.94603 0.61883 0.74387 1.22396 0.97504 1.01055 1.09873 0.90277 1.79133 1.79210 1.80310 0.22833 0.22818 0.22713 0.77687 0.78793 0.92987 0.68524 0.73200 0.93608 0.74388 1.22396 0.97496 1.01107 1.09643 0.91156 1.79546 1.80318 1.78775 0.22797 0.22718 0.22879 0.82977 0.93013 0.72935 0.79255 0.94666 0.62891 1.13238 0.85928 0.95540 0.88092 0.99134 1.17293 1.25930 0.15924 0.34265 0.43711 1.15973 0.83027 0.88914 0.73353 1.01923 1.04442 0.87758 0.06081 0.12765 0.30574 1.15978 0.83024 0.89397 0.74489 0.94492 1.11725 0.86410 -0.08149 0.24063 0.28278 1.15979 0.83022 0.89431 0.74205 1.14092 0.92289 0.86025 0.27265 -0.11718 0.28207 1.17430 0.81425 0.72302 0.62160 0.85923 0.87571 0.91910 0.05820 0.13340 0.18422 1.17431 0.81424 0.72504 0.61375 0.85394 0.87948 0.91718 0.04173 0.13136 0.19926 1.17426 0.81420 0.72401 0.62343 0.84654 0.88965 0.93619 0.04311 0.13029 0.21107 1.17431 0.81428 0.72434 0.60803 0.85413 0.87843 0.91725 0.04435 0.14486 0.19442 1.17447 0.81408 0.75142 0.63087 0.80654 0.78072 0.98081 0.04470 0.07897 0.23269 1.17426 0.81436 0.72490 0.68499 0.87383 0.90915 0.91693 0.15023 0.21406 0.23098 1.17439 0.81421 0.78999 0.24594 0.83875 0.89282 0.79058 0.00063 0.23827 0.17665 1.17442 0.81416 0.78089 0.26140 0.87930 0.89123 0.76954 0.14013 -0.20936 0.21579 1.17456 0.81408 0.79246 0.32751 0.88678 0.90372 0.71198 0.08343 0.05767 0.20037 1.17482 0.81361 0.69799 1.15701 0.77512 0.86031 0.75425 0.18491 0.17433 0.16643 1.17416 0.81430 0.72738 0.71294 0.91564 0.89838 0.93422 0.18207 0.17008 0.21141 0.51306 0.29427 0.51307 0.29442 0.51321 0.29542 0.51327 0.29468 0.51126 0.27085 0.51171 0.27106 0.51393 0.29030 0.51399 0.29007 0.51268 0.25398 0.51253 0.25119 0.51121 0.27106 0.51081 0.27842 0.51080 0.27853 0.50458 0.24428 0.50181 0.24895 0.50553 0.24151 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl Cl O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.109846 0.126918 0.110449 -0.190541 -0.048094 0.002934 0.012021 -0.363044 -0.350295 -0.392756 -0.354392 -0.295254 -0.693695 0.037766 0.282492 0.047449 -0.758777 -0.740587 0.192668 0.192513 0.191371 0.192048 0.217890 0.217230 0.195766 0.195945 0.233338 0.236289 0.217729 0.210763 0.210667 0.251141 0.249244 0.252956 0.00000 -1.02771826e+00 -3.96072794e-01 -4.19729359e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6122 -1.0067 -0.1067 2.8015 -125.6037 -133.8471 -125.9854 -11.9894 -0.3184 0.4446 2.8750 -5.3683 2.4933 -11.9894 -0.3184 0.4446 -187.8262 -156.4214 -3.7707 -37.5514 -92.2116 -1.9210 -46.7649 -52.0130 -1.8779 1.1148 -11796.6960 -2565.8638 -498.5339 -629.5869 5.9007 -548.7970 -0.1096 -5.8196 0.3724 -2299.4076 -1979.7650 -500.0075 7.3917 -4.1223 -138.1989 0 -2047.2744161 6.983E-9 1.015E-4 2.1374972,-3.9912213,1.8537241,-8.9138186,-0.2367076,0.330549 C01 [X(C11H16Cl3N3O1)] -1.0277183 -0.3960728 -0.0419729 @ -0.000027421 -0.000019517 -0.000013025 -0.000045444 0.000036032 0.000002186 -0.000011607 0.000008471 -0.000036050 -0.000220073 0.000007819 -0.000017191 -0.000203509 -0.000326994 0.000010062 -0.000004871 0.000140495 -0.000144005 -0.000078964 -0.000213956 -0.000105950 0.000012268 -0.000005686 -0.000007879 0.000001970 -0.000020896 0.000009681 -0.000085458 0.000054508 -0.000000012 0.000057935 0.000069526 -0.000002875 0.000238442 -0.000034658 -0.000011632 -0.000012679 -0.000058039 -0.000007828 0.000267770 0.000202220 0.000051710 0.000176836 0.000256584 -0.000158084 0.000017692 0.000105679 0.000510598 0.000060126 -0.000072517 0.000060998 -0.000022400 -0.000064453 -0.000311953 0.000000519 0.000034616 0.000011681 0.000008305 -0.000001282 -0.000027978 -0.000003992 -0.000012932 -0.000018437 -0.000002291 -0.000013662 0.000026032 0.000011982 -0.000059073 -0.000011123 -0.000024027 -0.000036194 0.000028035 -0.000011521 -0.000006266 0.000004731 -0.000015608 -0.000024623 -0.000023723 -0.000067926 0.000003307 -0.000009347 -0.000046525 -0.000014105 0.000019213 -0.000035338 0.000020869 -0.000001200 -0.000008065 -0.000009049 -0.000021236 -0.000000280 -0.000009177 0.000023457 -0.000003561 0.000035980 0.000072651 0.000050350 0.000012971 0.000030940 0.000027367 0.000014002 0.000067553 296.4961999999999 AuxInfo=1/0/N:13,18,11,9,8,10,12,16,15,14,17,1,2,3,7,6,5,4/E:(12,13,14)/CRV:8.3,9.3,10.3,15.2,16.2,17.2/rA:34ClClClON2N2N2CCCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s10;s11;s4s5s6;s5s7;s6s7;s1s2s3s15;s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000035577 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H16Cl3N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.4961999999999 0 1 AuxInfo=1/0/N:13,18,11,9,8,10,12,16,15,14,17,1,2,3,7,6,5,4/E:(12,13,14)/CRV:8.3,9.3,10.3,15.2,16.2,17.2/rA:34ClClClON2N2N2CCCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s10;s11;s4s5s6;s5s7;s6s7;s1s2s3s15;s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5114.inp" -scrdir="/scratch/" chk=000035577-Freq.chk nprocshared=8 mem=31GB #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 000035577 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000507 0.000115 0.110131 0.028763 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.223824e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1647.5359437090 236 532 236 81 81 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.4961999999999 AuxInfo=1/0/N:13,18,11,9,8,10,12,16,15,14,17,1,2,3,7,6,5,4/E:(12,13,14)/CRV:8.3,9.3,10.3,15.2,16.2,17.2/rA:34ClClClON2N2N2CCCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s10;s11;s4s5s6;s5s7;s6s7;s1s2s3s15;s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.014991 0.000000 3.035434 3.015050 0.000000 6.003421 5.022095 6.007845 0.000000 3.793366 2.929567 3.797999 2.355233 0.000000 5.164558 5.273995 5.161033 2.307455 2.434085 0.000000 3.146185 4.078603 3.140810 4.082414 2.418396 2.425590 0.000000 8.431260 6.378395 8.472417 3.825525 5.176433 6.125945 7.504055 0.000000 9.947821 7.918307 9.968811 5.001898 6.630727 7.295472 8.893376 1.545321 0.000000 7.754028 6.072633 7.762028 2.427750 4.222721 4.726626 6.373332 1.547302 2.574615 0.000000 10.797987 8.560863 10.853607 6.357585 7.722881 8.664572 10.074812 2.578231 1.545599 3.958475 0.000000 6.259299 4.635220 6.278402 1.504389 2.725447 3.686385 4.980574 2.536691 3.922207 1.526161 5.114902 0.000000 12.291412 10.094847 12.327024 7.576249 9.132753 9.866725 11.439411 3.957187 2.574839 5.149365 1.543760 6.458950 0.000000 4.849817 4.298736 4.852065 1.359686 1.374584 1.365368 2.723019 4.970614 6.263595 3.702799 7.543756 2.451198 8.833112 0.000000 2.773622 2.820173 2.774084 3.546945 1.354326 2.723140 1.359378 6.520128 7.983556 5.569543 9.053151 4.079208 10.477165 2.291861 0.000000 4.395674 5.123450 4.391030 3.535730 2.744530 1.367521 1.378008 7.274112 8.531210 5.957594 9.843077 4.758005 11.105384 2.307089 2.309667 0.000000 1.864917 1.846278 1.864689 4.834743 2.480479 4.258966 2.455506 7.231164 8.758595 6.540910 9.642954 5.015157 11.135485 3.712768 1.536080 3.707993 0.000000 5.317067 6.499779 5.322130 4.765255 4.245113 2.457894 2.468267 8.579888 9.745849 7.181501 11.121625 6.112084 12.313502 3.686004 3.688129 1.500703 4.923126 0.000000 8.362200 6.012172 8.098476 4.147585 5.156300 6.376684 7.528226 1.109987 2.178142 2.187936 2.814020 2.760887 4.247775 5.148640 6.457112 7.434139 7.017421 8.797609 0.000000 8.089026 6.112228 8.475812 4.127947 5.187232 6.347402 7.534271 1.109902 2.178398 2.185074 2.793501 2.777250 4.237722 5.141860 6.486439 7.414529 7.075237 8.757540 1.777004 0.000000 10.187303 8.420300 10.447283 5.096608 6.909707 7.319471 9.069651 2.181141 1.109897 2.791309 2.179918 4.214902 2.804734 6.399843 8.253679 8.597480 9.130865 9.728500 3.094687 2.543169 0.000000 10.410009 8.345561 10.149553 5.134711 6.898054 7.368742 9.080474 2.181248 1.109735 2.814160 2.180115 4.217443 2.799719 6.424431 8.241938 8.635752 9.091346 9.789256 2.525283 3.094829 1.776004 0.000000 8.024243 6.681604 8.345648 2.617483 4.627516 4.760081 6.599467 2.187238 2.826594 1.106582 4.256688 2.159812 5.286639 3.918881 5.927843 6.042667 7.003206 7.152901 3.103583 2.531649 2.588220 3.174750 0.000000 8.332479 6.626686 7.994776 2.661242 4.621282 4.811941 6.616937 2.188990 2.808095 1.106487 4.260382 2.161534 5.276325 3.947350 5.924607 6.084059 6.978167 7.214624 2.555325 3.102896 3.107455 2.592714 1.779125 0.000000 10.735238 8.281766 10.560774 6.558476 7.706476 8.846428 10.091724 2.801997 2.179032 4.251734 1.109322 5.228143 2.181326 7.662858 9.004654 9.963507 9.477494 11.293644 2.580841 3.105061 3.094149 2.536672 4.793597 4.468072 0.000000 10.526737 8.365141 10.853716 6.531502 7.722271 8.808273 10.086804 2.805863 2.178132 4.238685 1.109157 5.230273 2.181815 7.645995 9.021036 9.933917 9.522285 11.243889 3.145217 2.562820 2.530913 3.093541 4.427972 4.785412 1.774666 0.000000 5.723873 4.195252 6.209601 2.125591 2.669461 3.993134 4.957495 2.813853 4.264791 2.201555 5.280387 1.105154 6.691519 2.722509 3.951118 4.910810 4.714115 6.305493 3.117871 2.597642 4.472200 4.799935 2.550019 3.103451 5.441471 5.160439 0.000000 6.144844 4.130728 5.716976 2.128479 2.633665 3.997347 4.941843 2.854295 4.281097 2.203389 5.326432 1.104691 6.719055 2.713807 3.920901 4.909619 4.670971 6.318603 2.626110 3.206428 4.810661 4.453760 3.101833 2.525879 5.206815 5.519957 1.791682 0.000000 12.938193 10.641258 12.993464 8.511014 9.925255 10.814240 12.276789 4.775280 3.537793 6.089258 2.203114 7.310544 1.105321 9.727523 11.253204 12.019635 11.806391 13.268870 4.937259 4.921102 3.820668 3.815796 6.270871 6.269379 2.526945 2.529950 7.463086 7.504055 0.000000 12.523397 10.526736 12.755016 7.683967 9.378526 9.930152 11.620085 4.284101 2.843682 5.304829 2.198458 6.682694 1.106354 8.974374 10.725550 11.201435 11.468593 12.345878 4.815824 4.470382 2.620999 3.163117 5.208691 5.485836 3.108175 2.547383 6.865227 7.107737 1.786840 0.000000 12.697705 10.458331 12.502433 7.702744 9.362075 9.959727 11.620629 4.278570 2.840697 5.311177 2.197995 6.677408 1.106368 8.984769 10.708376 11.223564 11.428538 12.386880 4.463207 4.801748 3.167193 2.612345 5.520295 5.204796 2.548504 3.108216 7.077169 6.862640 1.786887 1.785621 0.000000 6.325753 7.214796 6.038215 4.818626 4.749911 2.621250 3.318022 8.624365 9.675824 7.156081 11.112142 6.254081 12.217824 3.949590 4.412262 2.148559 5.739674 1.101350 8.860043 8.924599 9.638579 9.606958 7.108845 7.034903 11.301830 11.330659 6.614043 6.471411 13.213063 12.235140 12.203354 0.000000 5.478499 6.964642 6.030414 5.127500 4.724455 2.917588 3.038005 8.892824 10.025247 7.493647 11.402699 6.478339 12.570774 4.127938 4.205723 2.143089 5.406046 1.106854 9.223899 8.977281 9.898030 10.147087 7.314675 7.626801 11.664730 11.451565 6.545651 6.838606 13.529708 12.515623 12.707532 1.777848 0.000000 5.184982 6.615275 4.967039 5.623810 4.743047 3.349529 2.573551 9.396300 10.621437 8.048328 11.960010 6.886666 13.195481 4.439174 3.914548 2.148150 4.893810 1.099975 9.524899 9.562070 10.668748 10.658482 8.103492 8.075169 12.064173 12.076549 7.052478 6.965791 14.127772 13.279279 13.263493 1.813984 1.786421 0.000000 C11H16Cl3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.4961999999999 AuxInfo=1/0/N:13,18,11,9,8,10,12,16,15,14,17,1,2,3,7,6,5,4/E:(12,13,14)/CRV:8.3,9.3,10.3,15.2,16.2,17.2/rA:34ClClClON2N2N2CCCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s4s10;s11;s4s5s6;s5s7;s6s7;s1s2s3s15;s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4699027 0.1120685 0.0964445 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= 11628 NPrTT= 56368 LenC2= 8991 LenP2D= 27069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.36D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2046.89499965750 -2046.34756542539 0.547434232105 -2047.12238319735 -0.774817771961 -2047.15718654778 -0.034803350432 -2047.26055678070 -0.103370232919 -2047.27186078850 -0.011304007797 -2047.27396526825 -0.002104479746 -2047.27441595999 -0.000450691748 -2047.27447293159 -0.000056971597 -2047.27448260665 -0.000009675058 -2047.27434544948 0.000137157168 -2047.27434507154 0.000000377938 -2047.27434576643 -0.000000694885 -2047.27434594726 -0.000000180827 -2047.27434599242 -0.000000045161 -2047.27434599433 -0.000000001912 -2047.27434599444 -0.000000000108 -2047.27434599442 0.000000000020 -2047.27434599443 -0.000000000010 -2047.27434599 19 2.040271700681e+03 -8.127853889581e+03 2.392771899197e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907867. IVT= 189398 IEndB= 189398 NGot= 4160749568 MDV= 3769497610 LenX= 3769497610 LenY= 3769441473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160748988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728760. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.29D+02 9.20D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 2.19D+02 2.95D+00. 102 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.23D+00 2.03D-01. 102 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 2.12D-03 4.38D-03. 66 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 8.02D-07 7.91D-05. 14 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.09D-10 1.02D-06. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 3.33D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.741 13.308 174.338 0.902 0.653 127.816 367.846 18.684 302.516 2.014 1.499 235.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1487.300S Fri May 5 13:10:56 2017 -100.72632 -100.72522 -100.72516 -18.82725 -14.04358 -14.03411 -14.03410 -10.08804 -10.05573 -10.02849 -10.01339 -9.96664 -9.90881 -9.90639 -9.90308 -9.89527 -9.89420 -9.88366 -9.20506 -9.20380 -9.20374 -7.03197 -7.03065 -7.03060 -7.01673 -7.01622 -7.01556 -7.01550 -7.01511 -7.01505 -1.02598 -0.96439 -0.87883 -0.85526 -0.84065 -0.76642 -0.76540 -0.74321 -0.71202 -0.70100 -0.66860 -0.65624 -0.60769 -0.57624 -0.56410 -0.54386 -0.53054 -0.52111 -0.49591 -0.46493 -0.45615 -0.44639 -0.42821 -0.42339 -0.41546 -0.39872 -0.39158 -0.38973 -0.37196 -0.36548 -0.36290 -0.35898 -0.34672 -0.33763 -0.32442 -0.32320 -0.31376 -0.30575 -0.30422 -0.30401 -0.29536 -0.29327 -0.29123 -0.28256 -0.28196 -0.28177 -0.27918 -0.26708 -0.25847 -0.23828 -0.23687 -0.12075 -0.09232 -0.09146 -0.04772 -0.02674 0.03155 0.04540 0.07261 0.08133 0.09322 0.09525 0.10413 0.11810 0.12541 0.13152 0.13398 0.13684 0.14457 0.15221 0.15994 0.16574 0.16625 0.17357 0.17386 0.18210 0.18510 0.18582 0.19847 0.20365 0.20731 0.21121 0.21427 0.22659 0.23657 0.24289 0.25253 0.25390 0.25555 0.27409 0.27630 0.27969 0.28617 0.28900 0.29700 0.30535 0.31183 0.31253 0.32229 0.32929 0.33267 0.34473 0.35058 0.35605 0.37402 0.37683 0.38018 0.40925 0.41933 0.42585 0.42955 0.43725 0.44400 0.46722 0.47278 0.47986 0.49649 0.49788 0.51679 0.52394 0.53581 0.55303 0.55562 0.57545 0.59806 0.61666 0.62924 0.63681 0.64959 0.66273 0.66560 0.68392 0.69922 0.72023 0.73695 0.75004 0.76598 0.77223 0.79535 0.81036 0.81485 0.83034 0.83735 0.86860 0.89201 0.89733 0.91587 0.93295 0.95614 0.96525 0.98031 0.99070 0.99188 1.00161 1.01286 1.04583 1.07133 1.07341 1.08007 1.08747 1.09875 1.13114 1.13461 1.14582 1.14962 1.17791 1.18378 1.20679 1.22872 1.26462 1.31947 1.34777 1.42192 1.44217 1.50090 1.72618 5.84743 5.85100 5.87323 5.88345 5.88457 5.89551 5.89569 5.89745 5.90702 8.60613 8.68363 8.73499 22.37572 22.40375 22.41545 22.47720 22.51560 22.54033 22.59229 22.61431 22.63520 22.66277 22.67053 31.44710 31.51293 31.51962 41.50471 217.48461 217.56111 217.62055 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl Cl O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.109830 0.127022 0.110430 -0.190493 -0.048219 0.002834 0.011896 -0.363015 -0.350250 -0.392776 -0.354410 -0.295326 -0.693650 0.037759 0.282688 0.047621 -0.758823 -0.740602 0.192655 0.192498 0.191351 0.192031 0.217895 0.217230 0.195758 0.195942 0.233355 0.236305 0.217725 0.210750 0.210651 0.251141 0.249240 0.252957 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O N N N C C C C C C C C C C C 0.109830 0.127022 0.110430 -0.190493 -0.048219 0.002834 0.011896 0.022138 0.033133 0.042349 0.037289 0.174334 -0.054525 0.037759 0.282688 0.047621 -0.758823 0.012736 0.00000 -1.05996673e+00 2.99539079e-01 4.20107476e-02 2.32741392e+02 1.33078881e+01 1.74337634e+02 9.01630139e-01 6.53013148e-01 1.27816452e+02 -33.2167 -15.5793 -9.6806 -5.8816 -0.0004 0.0009 0.0015 1.8328 19.3417 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.2084 -15.0325 19.2586 25.5662 41.1243 64.3557 84.1344 90.0813 100.2946 124.6744 137.0938 138.8805 174.2297 184.6972 203.5101 217.5632 219.5119 220.3432 225.7960 261.0765 292.4485 304.8926 357.5949 380.8507 419.0398 439.9943 543.5781 556.3419 594.4757 630.9396 650.0870 726.1536 730.1691 746.9278 751.2104 752.8188 794.6778 823.9105 874.8057 880.1560 893.1839 902.8830 964.3565 983.5671 993.5217 1009.9456 1047.2842 1051.6666 1070.3982 1074.2901 1083.7309 1126.7840 1146.3145 1191.2126 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