Gaussian 09 GINC-KIMIK2021 CBGUSER 000255797 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.39599999999996 0 1 AuxInfo=1/0/N:9,8,10,1,2,3,7,4,5,6/E:(4,5,6)(9,10)/CRV:9.1,10.1/rA:14ClClClOO1O1NCCCHHHH/rB:;;;;;s5s6;s4;s7s8;s1s2s3s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32106.inp" -scrdir="/scratch/" chk=000255797.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255797 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 16 16 16 14 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 4 5 6 7 8 8 8 9 9 10 10 10 8 14 7 7 9 9 10 11 12 13 1.7445 1.7516 1.765 1.4075 0.9878 1.2137 1.2124 1.5163 1.5356 1.5517 1.1293 1.1176 1.1168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 4 4 4 9 9 10 7 7 7 8 8 12 1 1 1 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 6 9 9 9 10 11 10 11 11 8 12 13 12 13 13 2 3 8 3 8 8 112.8245 126.7109 117.2104 116.0656 111.6752 108.7572 103.0697 110.8584 111.9557 110.2368 111.3713 107.8899 108.9346 111.9733 111.2995 105.1096 109.3473 108.4042 109.7404 108.5645 111.033 109.7001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 5 5 5 6 6 6 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 7 7 7 7 7 7 8 8 8 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 10 11 8 12 13 8 12 13 7 12 13 7 12 13 7 12 13 1 2 3 1 2 3 1 2 3 -62.0267 60.6305 177.6217 -38.7813 84.4852 -161.9168 142.4478 -94.2857 19.3123 -84.716 154.3799 37.0572 153.8355 32.9314 -84.3913 30.2823 -90.6217 152.0556 47.5292 168.5327 -71.4683 170.6778 -68.3188 51.6803 -64.7876 56.2159 176.2149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 14 14 14 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= 3240 NPrTT= 15444 LenC2= 2894 LenP2D= 9367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.65D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00337 0.00738 0.01438 0.04370 0.04550 0.04795 0.05195 0.05918 0.07508 0.08057 0.08703 0.09253 0.12535 0.16430 0.17629 0.18991 0.20939 0.21873 0.24779 0.25188 0.25540 0.26947 0.28254 0.28473 0.28930 0.30284 0.30553 0.31295 0.31896 0.32082 0.34589 0.45988 0.49913 0.80107 0.94207 RFO step: Lambda=-5.38032023D-07. 1 2 0.00079080 0.00000071 0.00000094 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.48499 3.52422 3.56502 2.74089 1.87984 2.42662 2.42396 2.89043 2.91660 2.93429 2.08639 2.08440 2.07855 1.91702 2.19396 2.04545 2.04344 1.94436 1.94449 1.82939 1.96086 1.89960 1.87865 1.90424 1.84832 1.86035 1.94843 1.97250 1.92353 1.90024 1.89686 1.92735 1.89853 1.93220 1.90809 -1.15805 1.04677 3.07360 -0.83508 1.26443 -2.97032 2.33273 -1.85095 0.19748 -1.15292 3.09346 0.91335 2.93448 0.89767 -1.28244 0.85567 -1.18113 2.92194 0.96682 3.07264 -1.11933 -3.12065 -1.01482 1.07639 -1.02962 1.07620 -3.11577 0.00012 -0.00004 -0.00009 -0.00025 0.00000 0.00041 -0.00013 0.00001 0.00003 0.00002 0.00004 -0.00001 0.00003 0.00010 0.00005 -0.00004 0.00000 0.00006 -0.00001 -0.00001 -0.00008 0.00002 0.00003 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00007 -0.00007 0.00004 0.00002 -0.00008 0.00006 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00039 0.00006 -0.00002 -0.00027 0.00001 0.00035 0.00001 0.00015 0.00036 0.00053 -0.00001 -0.00013 0.00000 -0.00006 -0.00013 0.00001 0.00014 0.00018 0.00001 0.00024 -0.00002 -0.00016 -0.00025 -0.00001 0.00002 -0.00020 0.00011 -0.00042 0.00050 -0.00006 0.00021 -0.00012 0.00008 0.00002 -0.00012 0.00086 0.00098 0.00083 0.00068 0.00082 0.00131 -0.00002 0.00012 0.00061 -0.00053 -0.00062 -0.00105 -0.00066 -0.00076 -0.00119 -0.00024 -0.00033 -0.00076 -0.00021 -0.00035 -0.00032 0.00002 -0.00012 -0.00009 -0.00036 -0.00049 -0.00046 0.00019 -0.00023 -0.00043 -0.00055 -0.00002 0.00035 -0.00024 -0.00023 0.00012 0.00011 0.00005 -0.00004 0.00007 0.00068 0.00034 -0.00044 0.00009 0.00017 -0.00004 0.00021 -0.00058 0.00024 0.00007 -0.00042 0.00017 0.00030 -0.00024 0.00003 0.00018 0.00011 0.00002 -0.00035 0.00022 0.00009 -0.00008 0.00189 0.00122 0.00140 -0.00173 -0.00213 -0.00170 -0.00132 -0.00172 -0.00129 0.00073 0.00092 0.00084 0.00111 0.00129 0.00122 0.00123 0.00141 0.00134 -0.00016 -0.00020 0.00008 -0.00042 -0.00046 -0.00018 -0.00043 -0.00047 -0.00019 0.00058 -0.00017 -0.00044 -0.00083 -0.00001 0.00070 -0.00023 -0.00008 0.00048 0.00064 0.00004 -0.00017 0.00007 0.00062 0.00021 -0.00043 0.00023 0.00035 -0.00003 0.00045 -0.00060 0.00008 -0.00018 -0.00043 0.00020 0.00010 -0.00012 -0.00039 0.00068 0.00005 0.00023 -0.00047 0.00030 0.00011 -0.00020 0.00275 0.00220 0.00222 -0.00105 -0.00131 -0.00039 -0.00134 -0.00160 -0.00068 0.00020 0.00030 -0.00020 0.00044 0.00054 0.00004 0.00099 0.00108 0.00058 -0.00037 -0.00054 -0.00023 -0.00040 -0.00058 -0.00026 -0.00078 -0.00096 -0.00065 3.48557 3.52405 3.56458 2.74007 1.87982 2.42732 2.42373 2.89035 2.91708 2.93493 2.08642 2.08424 2.07862 1.91764 2.19417 2.04502 2.04367 1.94471 1.94446 1.82984 1.96025 1.89967 1.87847 1.90381 1.84852 1.86045 1.94831 1.97211 1.92421 1.90029 1.89709 1.92688 1.89883 1.93231 1.90789 -1.15529 1.04896 3.07582 -0.83612 1.26312 -2.97071 2.33139 -1.85255 0.19680 -1.15272 3.09376 0.91314 2.93492 0.89821 -1.28240 0.85666 -1.18005 2.92252 0.96645 3.07210 -1.11956 -3.12105 -1.01540 1.07612 -1.03040 1.07524 -3.11642 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000415 0.000074 0.003672 0.000791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.919382e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 4 5 6 7 8 8 8 9 9 10 10 10 8 14 7 7 9 9 10 11 12 13 1.8442 1.8649 1.8865 1.4504 0.9948 1.2841 1.2827 1.5295 1.5434 1.5528 1.1041 1.103 1.0999 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 8 5 5 6 4 4 4 9 9 10 7 7 7 8 8 12 1 1 1 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 6 9 9 9 10 11 10 11 11 8 12 13 12 13 13 2 3 8 3 8 8 109.8374 125.7044 117.1959 117.0805 111.4036 111.4111 104.8163 112.3488 108.8389 107.6388 109.1047 105.9011 106.5903 111.6371 113.0162 110.2101 108.8755 108.6818 110.429 108.7776 110.7068 109.3255 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 14 14 14 5 5 5 6 6 6 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 4 4 4 7 7 7 7 7 7 8 8 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 9 10 11 8 12 13 8 12 13 7 12 13 7 12 13 7 12 13 1 2 3 1 2 3 1 2 -66.3511 59.9753 176.1044 -47.8463 72.4465 -170.1868 133.6555 -106.0518 11.315 -66.0574 177.2422 52.331 168.1332 51.4328 -73.4784 49.0265 -67.6739 167.4149 55.3947 176.0495 -64.133 -178.7999 -58.1452 61.6723 -58.993 61.6618 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.39599999999996 AuxInfo=1/0/N:9,8,10,1,2,3,7,4,5,6/E:(4,5,6)(9,10)/CRV:9.1,10.1/rA:14ClClClOO1O1NCCCHHHH/rB:;;;;;s5s6;s4;s7s8;s1s2s3s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;; 0.000000 2.852336 0.000000 2.846488 2.855075 0.000000 2.871103 3.956241 3.144125 0.000000 5.251267 4.318224 5.172513 3.534838 0.000000 6.228841 5.355045 5.206150 3.947427 2.168438 0.000000 5.203878 4.299215 4.531237 3.188441 1.213700 1.212373 0.000000 2.698053 2.725166 2.714607 1.407494 2.779366 3.536264 2.520757 0.000000 4.077861 3.230404 3.019556 2.436339 2.335626 2.320437 1.516275 1.535620 0.000000 1.744497 1.751558 1.764952 2.406919 4.092857 4.829018 3.839850 1.551669 2.542169 0.000000 2.957202 2.911808 3.719523 1.993771 2.348341 3.768995 2.615069 1.129261 2.220382 2.212490 0.000000 4.346145 2.741424 2.970859 3.368738 2.811697 2.865902 2.142235 2.211653 1.117579 2.633512 2.800009 0.000000 4.486479 3.973497 2.875284 2.584266 3.220443 2.438288 2.155274 2.202542 1.116773 3.018117 3.113056 1.773931 0.000000 3.132720 4.305628 2.760192 0.987821 4.235583 4.205220 3.644411 2.008853 2.684397 2.630200 2.868207 3.555942 2.424838 0.000000 1.3146300 0.5177545 0.5046209 -18.80406 -14.24035 -10.08779 -10.02020 -9.98600 -9.23456 -9.22887 -9.22186 -7.06029 -7.05493 -7.04827 -7.04626 -7.04582 -7.04025 -7.04009 -7.03321 -7.03271 -1.19684 -1.02982 -1.00404 -0.92506 -0.81059 -0.80664 -0.78282 -0.68778 -0.58516 -0.58238 -0.53228 -0.51723 -0.50255 -0.48620 -0.47590 -0.46197 -0.44394 -0.43383 -0.38734 -0.34080 -0.33886 -0.33390 -0.31366 -0.30852 -0.30038 -0.29800 -0.28867 -0.27474 -0.27058 -0.26043 -0.12395 -0.06666 -0.03368 -0.02618 0.02268 0.04102 0.07056 0.08607 0.11116 0.13619 0.15191 0.17874 0.19065 0.24726 0.25862 0.28829 0.29601 0.31760 0.32782 0.34074 0.35320 0.37920 0.39497 0.46823 0.49935 0.53238 0.54272 0.54856 0.57629 0.58149 0.59298 0.60619 0.63037 0.63986 0.65222 0.66715 0.67446 0.70445 0.70819 0.71889 0.73982 0.76732 0.79058 0.83742 0.85179 0.88138 0.92014 0.93630 0.96825 0.98599 1.06001 1.06932 1.10059 1.18267 1.32207 1.55903 1.65767 1.75802 5.83411 5.83697 5.85415 5.85518 5.86411 5.86669 5.87772 5.88336 5.89097 8.54584 8.74698 8.77169 22.36587 22.49283 22.56221 31.22279 41.44640 41.46725 41.56312 217.42266 217.64761 217.67725 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.75302 -100.74748 -100.74045 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0.00002 -0.00055 0.00051 0.00022 -0.00049 -0.00046 0.00068 0.00455 -0.00111 0.00263 0.00052 0.00030 0.00014 -0.00011 -0.00057 -0.00011 -0.00126 -0.00044 -0.00026 -0.00003 -0.00363 -0.02081 -0.00108 -0.00195 -0.00029 -0.00216 -0.01451 -0.01317 -0.00107 0.04451 -0.01755 0.00890 0.03691 -0.04551 -0.03670 -0.02709 0.04882 -0.04288 -0.14928 -0.00078 0.01845 0.00576 -0.02610 -0.02080 0.03571 0.05055 0.01151 0.05631 0.08187 -0.00963 0.09047 0.03360 -0.00957 -0.01168 0.05987 -0.55213 1.11636 -0.56403 -1.03442 0.57767 0.27596 0.50101 -0.77006 1.27804 0.68500 0.61136 -0.31804 -1.45499 -0.23043 -0.07412 -0.67498 -0.34751 0.23987 -0.22784 0.53332 0.16025 -0.11346 -0.59238 0.43117 0.21672 0.62223 0.03777 0.44733 -0.17913 0.16060 0.44974 -0.44184 -0.27003 0.13604 -0.52439 -0.25465 -0.59343 -0.20038 -0.56288 -0.18899 -1.39161 1.23795 0.66447 -0.48114 -1.13980 0.98699 2.48050 -0.41831 0.37503 -0.13454 -0.03518 -0.16896 0.67175 -0.02530 0.00231 -0.02654 -0.01115 0.12410 -0.02034 -0.06263 0.04836 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-0.55929 -0.24416 0.71347 0.18006 0.21933 0.02259 -0.52608 -0.06989 0.00223 -0.01612 0.00224 -0.01273 -0.02927 -0.01160 0.00453 0.01762 -0.00464 0.02475 0.00006 0.02425 0.00956 0.00288 -0.00822 -0.00629 -0.00149 -0.02066 -0.00085 0.00447 0.00017 0.00474 0.00003 0.00003 -0.00001 0.00009 0.00001 0.00053 -0.00009 -0.00014 0.00081 -0.00021 0.00110 0.00103 -0.00029 0.00008 -0.00036 0.00020 -0.00103 0.00044 0.00001 -0.00036 0.00021 0.00008 -0.00074 0.00367 0.00594 -0.00274 0.00432 0.00428 -0.01329 -0.03811 0.04480 0.05664 -0.01656 -0.02989 -0.09417 -0.00244 -0.00733 -0.00953 -0.06975 0.00480 -0.06391 -0.02319 0.03714 0.06363 -0.09196 -0.01523 -0.02733 0.02850 0.00042 -0.00350 -0.01843 0.00709 -0.01529 -0.00551 -0.09277 -0.04477 1.18150 -0.55978 0.50417 0.40131 0.18744 -0.29690 0.24929 -0.39567 0.67896 -0.32459 0.03798 -0.24754 -0.00007 0.16875 0.11810 0.34903 0.25657 0.47136 -0.25853 -0.25102 -0.14929 0.10652 0.04547 -0.04074 0.03177 -0.03221 -0.12782 -0.05065 -0.07137 0.18089 0.04941 0.04578 0.16802 -0.28125 0.15761 0.26894 0.03078 -0.49026 -0.29193 -0.85934 -1.40862 1.12334 -0.05843 0.32117 0.83703 0.11914 -0.21291 -0.24685 -0.23166 0.27931 0.15484 -0.06373 0.39032 -0.04898 0.04198 0.10866 0.02195 -0.01764 0.03858 -0.01833 -0.00112 0.00242 -0.05174 -0.07410 0.05695 -0.04204 -0.01129 0.00949 -0.02908 0.00659 -0.00757 -0.01179 -0.00605 -0.01529 -0.01137 -0.00841 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74386 1.22398 0.97474 1.01056 1.09348 0.89451 1.79371 1.80005 1.79444 0.22765 0.22692 0.22757 0.81374 0.89652 0.82291 0.70998 0.81107 0.69314 0.74385 1.22399 0.97464 1.01083 1.09114 0.89745 1.80311 1.78182 1.80332 0.22669 0.22884 0.22663 0.93463 0.65983 0.93813 0.92339 0.42308 0.90258 0.74385 1.22399 0.97458 1.01092 1.08894 0.90232 1.80216 1.80104 1.78515 0.22684 0.22699 0.22857 0.92178 0.90701 0.70175 0.91277 0.86166 0.50519 1.13229 0.85950 0.94595 0.89007 1.32973 0.98028 1.15813 0.49943 0.21709 0.34976 1.13261 0.85891 0.98375 0.90835 1.37589 1.02161 0.95095 0.43306 0.31833 0.19233 1.13262 0.85891 0.98477 0.90889 1.13513 1.04948 1.16150 0.27513 0.33383 0.32904 1.15954 0.83067 0.91271 0.50291 1.02210 0.97859 0.97572 0.14293 0.23103 0.07919 1.17443 0.81413 0.74334 0.47949 0.84729 0.74737 0.95783 -0.04102 0.02033 0.24798 1.17433 0.81411 0.74035 0.64872 0.76549 0.97387 0.90131 0.03966 0.21798 0.11606 1.17452 0.81368 0.71039 0.98081 0.91709 0.81845 0.80576 0.22141 0.25564 0.21477 0.49302 0.18253 0.49725 0.22539 0.49888 0.23297 0.48260 0.17083 2.2789 -0.2531 2.2266 3.1962 -92.6893 -76.4341 -79.2880 -0.6422 -1.0436 -1.5458 -9.8855 6.3697 3.5158 -0.6422 -1.0436 -1.5458 -93.1274 -43.6628 -6.8732 -42.0109 -19.0199 -8.1889 -37.7169 -14.3403 6.9642 -4.7493 -2090.0817 -489.1845 -453.6599 -13.1072 30.3780 -12.7341 -12.2189 23.4595 -4.6350 -407.4722 -412.5525 -169.8538 14.5617 2.8058 -5.3352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.39599999999996 AuxInfo=1/0/N:9,8,10,1,2,3,7,4,5,6/E:(4,5,6)(9,10)/CRV:9.1,10.1/rA:14ClClClOO1O1NCCCHHHH/rB:;;;;;s5s6;s4;s7s8;s1s2s3s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.017330 0.000000 3.031297 3.049919 0.000000 3.096802 4.133183 3.196953 0.000000 5.359038 4.676293 5.444048 3.375737 0.000000 6.330865 5.547058 5.301047 3.728397 2.284037 0.000000 5.281258 4.478708 4.679966 2.991710 1.284112 1.282705 0.000000 2.794830 2.817248 2.812272 1.450418 2.840477 3.547970 2.503375 0.000000 4.207610 3.207335 3.230259 2.473793 2.404953 2.402329 1.529549 1.543397 0.000000 1.844176 1.864939 1.886527 2.481753 4.253351 4.888199 3.892837 1.552759 2.572092 0.000000 2.937054 2.982200 3.785425 2.035112 2.438222 3.853916 2.638699 1.104068 2.168298 2.160780 0.000000 4.510002 2.704034 3.531600 3.433392 2.747508 2.989186 2.116752 2.203216 1.103019 2.780658 2.578688 0.000000 4.648980 3.783122 2.936968 2.727894 3.270428 2.438752 2.123692 2.217972 1.099919 2.972192 3.100053 1.806856 0.000000 3.396745 4.421790 2.734712 0.994766 4.082873 3.918217 3.424800 2.018050 2.718457 2.675241 2.879935 3.703272 2.566134 0.000000 1.1950405 0.4861369 0.4775519 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= 130 130 130 130 130 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 3240 NPrTT= 15444 LenC2= 2878 LenP2D= 9280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.58D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1776.18479778717 -1776.05611906749 0.128678719681 -1776.43046338001 -0.374344312527 -1776.43225218068 -0.001788800670 -1776.46231436538 -0.030062184695 -1776.46292368650 -0.000609321127 -1776.46691764538 -0.003993958878 -1776.46709765594 -0.000180010555 -1776.46709932531 -0.000001669376 -1776.46724152799 -0.000142202677 -1776.46724162735 -0.000000099361 -1776.46724153810 0.000000089248 -1776.46724166943 -0.000000131326 -1776.46724171955 -0.000000050125 -1776.46724172034 -0.000000000783 -1776.46724172035 -0.000000000015 -1776.46724172038 -0.000000000025 -1776.46724172 17 1.772152814528e+03 -5.955807416171e+03 1.534149856917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 939524096 MDV= 900920632 LenX= 900920632 LenY= 900902767 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.96598042e-01 -9.95877298e-02 8.76026690e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 8 8 8 7 6 6 6 1 1 1 1 0.034714003 -0.021293464 -0.037253680 -0.000699619 0.054448780 -0.003552982 0.009500605 -0.020167857 0.052923184 -0.009078700 -0.031622437 -0.010445731 -0.007398626 0.041187752 -0.090445771 -0.076856132 -0.029883051 0.058747141 0.070126409 -0.010684742 0.029350331 -0.002157389 0.014256444 -0.007539350 0.016704725 0.003889869 0.018745672 -0.029954932 -0.002775869 -0.014061500 0.004810393 0.002043624 0.016887030 -0.005935486 -0.002846624 -0.007771568 -0.004420468 0.004166578 -0.009620166 0.000645216 -0.000719004 0.004037390 0.090445771 0.030537035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1776.50135102934 -1776.50142444078 -0.000073411441 -1776.50142220626 0.000002234517 -1776.50142466397 -0.000002457703 -1776.50142378947 0.000000874501 -1776.50142566004 -0.000001870570 -1776.50142585239 -0.000000192352 -1776.50142585251 -0.000000000124 -1776.50142585252 -0.000000000008 -1776.50142585253 -0.000000000011 -1776.50142585 10 1.771054266334e+03 -5.892759194021e+03 1.503424404330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 939524096 MDV= 900920632 LenX= 900920632 LenY= 900902767 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= 8778 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.753543 -100.752734 -100.747455 -18.826184 -18.825852 -18.813405 -14.231250 -10.107857 -10.029984 -9.994344 -9.232163 -9.231425 -9.226104 -7.058319 -7.057926 -7.053014 -7.044259 -7.043823 -7.043119 -7.043071 -7.037752 -7.037325 -1.135467 -0.992668 -0.982498 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74388 1.22395 0.97509 1.01073 1.09945 0.90390 1.79437 1.80083 1.79118 0.22786 0.22714 0.22824 0.81827 0.90282 0.77623 0.76649 0.86432 0.67994 0.74388 1.22396 0.97498 1.01105 1.09590 0.90836 1.80286 1.78067 1.80293 0.22705 0.22944 0.22708 0.92725 0.63807 0.92828 0.94589 0.49036 0.92811 0.74387 1.22396 0.97493 1.01116 1.09298 0.91472 1.80181 1.79853 1.78614 0.22730 0.22766 0.22900 0.91206 0.86943 0.70766 0.94006 0.85120 0.60866 1.13238 0.85941 0.95245 0.90829 1.32395 0.95879 1.15021 0.50363 0.22821 0.35362 1.13278 0.85880 0.99320 0.93487 1.35142 1.02954 0.90175 0.44517 0.34744 0.19939 1.13279 0.85880 0.99498 0.93116 1.13544 1.00075 1.14329 0.31447 0.32975 0.34392 1.15973 0.83059 0.91036 0.57320 0.99452 0.95153 0.94781 0.14921 0.23922 0.07077 1.17446 0.81412 0.74554 0.49557 0.83479 0.75022 0.96092 -0.04894 0.03364 0.22779 1.17435 0.81410 0.74508 0.63534 0.74070 0.98340 0.91038 0.03100 0.22518 0.11282 1.17493 0.81360 0.71998 0.98186 0.87297 0.74646 0.74367 0.16201 0.22230 0.20365 0.50256 0.17175 0.50188 0.22486 0.50486 0.22213 0.47971 0.17086 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl O O O N C C C H H H H 0.165292 0.113885 0.078884 -0.370924 -0.194355 -0.185334 0.173054 0.011904 -0.372351 -0.641453 0.325692 0.273267 0.273010 0.349430 0.00000 9.23566253e-01 1.71518041e-01 8.19316362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3475 0.4360 2.0825 3.1682 -93.8959 -75.9249 -79.7878 -2.1134 -2.3103 -1.5590 -10.6931 7.2780 3.4151 -2.1134 -2.3103 -1.5590 -101.6407 -28.1823 -11.2815 -46.0079 -9.2404 -8.8546 -38.8413 -9.4484 4.9560 -4.3989 -2205.2971 -509.7696 -498.6361 -41.4025 7.0968 -24.7338 -8.6984 7.5977 -5.5144 -431.6245 -437.4155 -180.4633 16.1395 2.8408 -14.0854 0 -1776.5014259 4.989E-9 1.397E-4 -7.9500388,5.4109929,2.5390459,-1.5712606,-1.7176772,-1.1590958 C01 [X(C3H4Cl3N1O3)] 0.9235663 0.171518 0.8193164 @ 0.000053918 -0.000045410 -0.000101082 -0.000006667 -0.000035026 0.000006132 -0.000063653 0.000024712 -0.000071290 0.000135337 0.000285380 0.000068072 -0.000019931 0.000152255 -0.000392470 0.000105652 0.000051268 -0.000072789 -0.000091972 -0.000228583 0.000443605 -0.000121215 -0.000326798 -0.000153182 0.000022526 0.000090854 0.000083687 0.000019157 0.000087822 0.000239649 -0.000004558 0.000039109 -0.000026345 0.000014810 -0.000011743 -0.000011528 0.000005957 -0.000039018 0.000007235 -0.000049362 -0.000044821 -0.000019693 204.39599999999996 AuxInfo=1/0/N:9,8,10,1,2,3,7,4,5,6/E:(4,5,6)(9,10)/CRV:9.1,10.1/rA:14ClClClOO1O1NCCCHHHH/rB:;;;;;s5s6;s4;s7s8;s1s2s3s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000255797 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H4Cl3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.39599999999996 0 1 AuxInfo=1/0/N:9,8,10,1,2,3,7,4,5,6/E:(4,5,6)(9,10)/CRV:9.1,10.1/rA:14ClClClOO1O1NCCCHHHH/rB:;;;;;s5s6;s4;s7s8;s1s2s3s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32721.inp" -scrdir="/scratch/" chk=000255797-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 000255797 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 16 16 16 14 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 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 (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| 0.000449 0.000151 0.021799 0.005029 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.475842e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 841.7791073868 132 292 132 52 52 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.39599999999996 AuxInfo=1/0/N:9,8,10,1,2,3,7,4,5,6/E:(4,5,6)(9,10)/CRV:9.1,10.1/rA:14ClClClOO1O1NCCCHHHH/rB:;;;;;s5s6;s4;s7s8;s1s2s3s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.017330 0.000000 3.031297 3.049920 0.000000 3.096801 4.133183 3.196953 0.000000 5.359038 4.676293 5.444048 3.375737 0.000000 6.330864 5.547058 5.301046 3.728396 2.284037 0.000000 5.281258 4.478708 4.679965 2.991710 1.284112 1.282705 0.000000 2.794830 2.817249 2.812272 1.450417 2.840477 3.547970 2.503375 0.000000 4.207611 3.207336 3.230259 2.473793 2.404952 2.402328 1.529548 1.543397 0.000000 1.844176 1.864939 1.886528 2.481752 4.253351 4.888198 3.892837 1.552759 2.572092 0.000000 2.937054 2.982201 3.785425 2.035111 2.438223 3.853916 2.638700 1.104068 2.168299 2.160780 0.000000 4.510001 2.704034 3.531600 3.433391 2.747507 2.989186 2.116752 2.203215 1.103018 2.780657 2.578688 0.000000 4.648980 3.783122 2.936968 2.727894 3.270428 2.438752 2.123692 2.217971 1.099920 2.972192 3.100054 1.806856 0.000000 3.396746 4.421791 2.734712 0.994766 4.082874 3.918216 3.424799 2.018049 2.718458 2.675241 2.879935 3.703272 2.566134 0.000000 C3H4Cl3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.39599999999996 AuxInfo=1/0/N:9,8,10,1,2,3,7,4,5,6/E:(4,5,6)(9,10)/CRV:9.1,10.1/rA:14ClClClOO1O1NCCCHHHH/rB:;;;;;s5s6;s4;s7s8;s1s2s3s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;; 1.1950403 0.4861369 0.4775519 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= 3240 NPrTT= 15444 LenC2= 2878 LenP2D= 9280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.58D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1776.19029062127 -1776.05998955342 0.130301067853 -1774.49096523220 1.569024321217 -1776.03584132882 -1.544876096623 -1776.47919728365 -0.443355954822 -1776.47149684300 0.007700440641 -1776.43501140677 0.036485436240 -1776.49826436491 -0.063252958147 -1776.50133749119 -0.003073126281 -1776.50141350023 -0.000076009041 -1776.50142924425 -0.000015744013 -1776.50143542885 -0.000006184604 -1776.50143720422 -0.000001775368 -1776.50143805067 -0.000000846446 -1776.50143809415 -0.000000043483 -1776.50143668108 0.000001413070 -1776.50143821740 -0.000001536319 -1776.50143829810 -0.000000080702 -1776.50143829923 -0.000000001129 -1776.50143829931 -0.000000000082 -1776.50143829931 0.000000000002 -1776.50143829935 -0.000000000042 -1776.50143830 22 1.771054292619e+03 -5.892759284852e+03 1.503424446547e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779929. IVT= 72646 IEndB= 72646 NGot= 939524096 MDV= 900920420 LenX= 900920420 LenY= 900902555 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= 8778 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39711749. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 9.24D-15 2.22D-09 XBig12= 1.55D+02 6.00D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.24D-15 2.22D-09 XBig12= 7.95D+01 3.15D+00. 42 vectors produced by pass 2 Test12= 9.24D-15 2.22D-09 XBig12= 4.98D-01 1.21D-01. 42 vectors produced by pass 3 Test12= 9.24D-15 2.22D-09 XBig12= 8.37D-04 2.82D-03. 39 vectors produced by pass 4 Test12= 9.24D-15 2.22D-09 XBig12= 3.55D-07 7.51D-05. 8 vectors produced by pass 5 Test12= 9.24D-15 2.22D-09 XBig12= 5.10D-11 9.45D-07. 3 vectors produced by pass 6 Test12= 9.24D-15 2.22D-09 XBig12= 2.08D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 218 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.784 1.514 77.173 -7.001 -5.800 80.336 129.826 12.221 160.620 -30.516 -36.501 193.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT346.100S 2018-02-13T00:03:11.000+01:00 -100.75354 -100.75273 -100.74746 -18.82618 -18.82585 -18.81341 -14.23125 -10.10786 -10.02998 -9.99434 -9.23216 -9.23142 -9.22611 -7.05832 -7.05792 -7.05302 -7.04425 -7.04382 -7.04311 -7.04306 -7.03776 -7.03733 -1.13547 -0.99267 -0.98250 -0.88381 -0.79471 -0.79266 -0.78265 -0.69485 -0.59065 -0.58171 -0.51183 -0.51043 -0.49602 -0.47605 -0.46723 -0.45136 -0.43480 -0.42781 -0.38998 -0.33839 -0.33351 -0.33135 -0.31868 -0.31007 -0.30407 -0.29393 -0.29248 -0.27788 -0.27403 -0.26128 -0.14679 -0.11936 -0.07965 -0.06874 0.01818 0.02401 0.07359 0.07495 0.10026 0.11593 0.13018 0.15119 0.16098 0.23284 0.24007 0.26797 0.29141 0.30086 0.31622 0.33176 0.34385 0.36543 0.39102 0.46078 0.48114 0.52469 0.53358 0.55881 0.56905 0.57620 0.58538 0.60343 0.64038 0.65031 0.65627 0.67191 0.68675 0.69523 0.70159 0.71507 0.73135 0.75768 0.79705 0.83438 0.83893 0.87154 0.90982 0.92802 0.93463 0.99819 1.02349 1.07073 1.11407 1.16434 1.31520 1.53207 1.63685 1.68073 5.82442 5.82834 5.83892 5.85186 5.86648 5.87276 5.87466 5.87942 5.88395 8.53287 8.68779 8.70188 22.34295 22.48647 22.54887 31.22164 41.42045 41.45274 41.51390 217.40576 217.57015 217.58738 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl O O O N C C C H H H H 0.165317 0.113907 0.078885 -0.370948 -0.194361 -0.185334 0.173061 0.011993 -0.372362 -0.641523 0.325661 0.273257 0.273013 0.349435 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl O O O N C C C 0.165317 0.113907 0.078885 -0.021513 -0.194361 -0.185334 0.173061 0.337654 0.173908 -0.641523 0.00000 9.02221549e-01 8.48617858e-02 8.55826302e-01 8.47840165e+01 1.51394249e+00 7.71725700e+01 -7.00059759e+00 -5.79976306e+00 8.03359355e+01 -9.7183 -0.0010 0.0022 0.0028 7.2806 11.5923 36.6917 51.4160 74.5205 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 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 36.6896 51.3316 74.5204 126.9804 179.4130 188.6341 213.6005 247.3452 271.7830 334.4745 359.0964 389.4541 410.4205 485.2413 538.3014 590.3247 659.5096 743.5019 750.3445 863.5819 869.4366 985.2206 1046.0774 1090.2507 1156.6097 1223.5021 1257.7568 1286.8015 1328.6961 1385.0595 1438.8301 1444.0430 3048.4554 3072.9949 3136.0743 3512.6287 11.7968 7.9365 8.4389 7.9523 10.4795 14.5433 14.1450 11.1290 16.6674 9.3689 3.1049 1.6888 3.0921 5.1885 5.0353 6.0881 5.5167 10.7262 9.4148 7.7689 2.9681 2.6051 4.5091 4.0426 1.1684 5.4920 1.2814 1.3756 1.5759 1.1338 1.8545 1.7948 1.0588 1.0850 1.1053 1.0656 0.0094 0.0123 0.0276 0.0755 0.1987 0.3049 0.3802 0.4012 0.7254 0.6175 0.2359 0.1509 0.3069 0.7198 0.8597 1.2500 1.4138 3.4935 3.1231 3.4136 1.3219 1.4898 2.9072 2.8312 0.9209 4.8438 1.1944 1.3421 1.6391 1.2815 2.2620 2.2050 5.7971 6.0367 6.4050 7.7469 1.1328 5.4293 2.7096 3.7512 0.8968 1.0735 1.1247 2.6105 0.7948 6.8949 30.0383 121.3522 2.3391 20.3939 66.7916 65.0255 26.0621 121.0245 83.1903 45.6276 23.7063 42.0817 56.8739 0.6842 49.6108 111.9525 29.1849 22.8659 14.3816 14.4403 113.4976 44.9612 2.2303 12.1267 2.2095 16.7212 17 17 17 8 8 8 7 6 6 6 1 1 1 1 0.01 0.11 -0.04 -0.14 -0.02 0.06 0.09 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