Gaussian 09 GINC-KIMIK2025 CBGUSER 000234789 EM64L-G09RevD.01 18-Dec-2017 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 225.5868999999999 0 1 AuxInfo=1/0/N:14,15,12,13,7,8,9,10,16,11,5,6,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:30ClOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s3;s4s5;s4s6;s2s5;s3s6;s4;s11;s11;s12;s13;s1s14s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11447.inp" -scrdir="/scratch/" chk=000234789.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 000234789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 5 9 6 10 7 8 11 7 9 17 8 10 18 19 20 21 22 23 24 25 26 12 13 14 27 15 28 16 29 16 30 1.725 1.4656 1.463 1.4654 1.4623 1.4924 1.4868 1.4191 1.5191 1.503 1.0962 1.5198 1.5029 1.0964 1.115 1.1211 1.1145 1.1223 1.0877 1.0877 1.0879 1.0882 1.4164 1.4173 1.3918 1.0905 1.3924 1.0878 1.3969 1.0908 1.3969 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 2 2 7 7 9 3 3 8 8 10 4 4 4 5 5 19 4 4 4 6 6 21 2 2 5 5 23 3 3 6 6 25 4 4 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 11 11 7 17 9 17 17 8 18 10 18 18 5 19 20 19 20 20 6 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 14 15 15 111.5816 119.4709 118.7686 115.3833 113.0265 120.0942 115.4907 120.4262 115.5037 112.7903 120.4777 115.6023 119.9647 107.5777 111.7243 110.894 109.4023 110.8128 106.4557 113.005 109.3288 107.3148 109.9948 110.7944 106.1401 114.2317 114.1466 120.6921 121.1953 114.3949 114.2261 114.1567 120.6596 121.0553 114.5249 120.7422 120.1663 118.833 120.6168 120.109 119.2734 120.4383 120.5558 118.9942 119.2746 120.3675 120.3578 119.4059 120.3041 120.2899 119.2863 119.2837 121.4299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 2 2 2 9 9 9 17 17 17 7 7 17 17 3 3 3 10 10 10 18 18 18 8 8 18 18 4 4 13 13 4 4 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 19 20 5 19 20 6 21 22 6 21 22 12 13 12 13 4 19 20 4 19 20 4 19 20 23 24 23 24 4 21 22 4 21 22 4 21 22 25 26 25 26 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 1 15 1 15 1 14 1 14 84.9624 -154.9494 -36.3622 -130.1518 -10.0635 108.5237 77.3301 -159.8096 -45.106 -67.8295 55.0308 169.7344 19.4698 -166.4387 161.8659 -24.0426 -87.2505 151.2009 34.1248 -154.7178 83.7336 -33.3425 47.649 -73.8996 169.0243 -155.0517 2.0068 1.4731 158.5316 -76.7697 160.741 43.7012 -144.3663 93.1444 -23.8954 58.0191 -64.4702 178.49 -155.0833 1.879 1.5613 158.5237 173.8512 -5.825 -0.3179 -179.994 -173.8345 4.9112 0.369 179.1147 0.2465 -179.8504 179.9254 -0.1716 -0.3486 179.6707 -179.1137 0.9056 179.7752 -0.2253 -0.1278 179.8716 -179.7237 0.2769 0.257 -179.7424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41418 LenC2= 7398 LenP2D= 24406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.50D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00399 0.00510 0.00723 0.00807 0.01827 0.01861 0.01943 0.02057 0.02092 0.02122 0.02135 0.02149 0.02160 0.02164 0.02173 0.02213 0.03073 0.03181 0.04129 0.04163 0.04231 0.04566 0.05488 0.05558 0.09397 0.09438 0.12841 0.12933 0.13206 0.14054 0.15325 0.15561 0.15798 0.15957 0.15999 0.16003 0.16022 0.16058 0.16102 0.16122 0.19351 0.19703 0.20783 0.21847 0.22086 0.22832 0.24210 0.24703 0.25000 0.25539 0.28349 0.28830 0.29403 0.30406 0.30535 0.31441 0.31786 0.31923 0.32409 0.32493 0.32674 0.33234 0.33992 0.34093 0.34143 0.34347 0.34706 0.34712 0.34778 0.35028 0.35066 0.35079 0.35150 0.35428 0.35708 0.40458 0.40845 0.43955 0.44984 0.46245 0.47149 0.49829 0.54037 RFO step: Lambda=-2.18096702D-07. 1 2 3 0.00170325 0.00000133 0.00000000 0.00000117 0.00000083 0.00000083 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.45481 2.87357 2.85298 2.87443 2.85285 2.78430 2.78427 2.65251 2.87613 2.82967 2.07467 2.87582 2.82961 2.07463 2.09026 2.08881 2.09041 2.08874 2.07216 2.07488 2.07221 2.07494 2.70558 2.70553 2.66274 2.06673 2.66281 2.06672 2.65885 2.06800 2.65877 2.06800 2.01490 2.13412 2.13416 2.00250 1.96027 2.10808 2.03571 2.06927 2.00241 1.95999 2.10801 2.03593 2.06935 1.97217 1.92098 1.88517 1.91868 1.89759 1.86574 1.97233 1.92145 1.88503 1.91837 1.89774 1.86537 2.00448 1.99939 2.08700 2.08014 2.02106 2.00462 1.99935 2.08724 2.08001 2.02080 2.11785 2.11763 2.04771 2.11772 2.10625 2.05907 2.11782 2.10617 2.05904 2.08800 2.09434 2.10076 2.08791 2.09432 2.10088 2.08801 2.08806 2.10712 1.52630 -2.60458 -0.57353 -1.61574 0.53657 2.56762 1.52660 -2.60421 -0.57342 -1.61455 0.53783 2.56862 0.19340 -2.94820 -2.94866 0.19292 -1.36655 2.76306 0.72617 -2.56281 1.56680 -0.47009 0.97793 -1.17565 3.07065 -2.68296 -0.01454 0.05201 2.72043 -1.36618 2.76293 0.72657 -2.56211 1.56699 -0.46937 0.97799 -1.17609 3.07074 -2.68290 -0.01490 0.05275 2.72074 -3.13553 0.02493 0.00608 -3.11665 -3.13577 0.02502 0.00581 -3.11658 -0.01195 -3.13960 3.11127 -0.01638 -0.01172 -3.13960 3.11118 -0.01670 -3.13555 0.00594 -0.00796 3.13353 -3.13595 0.00575 -0.00812 3.13358 0.00002 0.00005 0.00006 -0.00008 0.00005 -0.00002 -0.00002 -0.00007 -0.00003 -0.00004 -0.00001 0.00005 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0.00019 -0.00003 0.00004 -0.00058 -0.00084 -0.00067 -0.00062 -0.00088 -0.00072 -0.00073 -0.00099 -0.00083 -0.00002 0.00005 0.00003 0.00010 -0.00008 -0.00002 -0.00008 -0.00015 -0.00009 -0.00015 -0.00027 -0.00021 -0.00027 -0.00041 -0.00018 -0.00028 -0.00005 0.00005 0.00024 -0.00001 0.00017 -0.00005 -0.00014 0.00002 -0.00007 0.00000 0.00004 -0.00017 -0.00013 -0.00002 -0.00004 0.00007 0.00005 0.00006 0.00000 0.00002 -0.00004 -0.00006 0.00001 -0.00003 0.00003 -0.00002 0.00004 0.00014 -0.00032 0.00016 0.00001 0.00004 0.00006 -0.00005 -0.00016 -0.00002 0.00012 -0.00011 0.00001 0.00016 0.00007 0.00004 0.00014 -0.00007 -0.00007 -0.00011 -0.00010 0.00002 0.00002 0.00005 -0.00004 0.00000 -0.00003 -0.00020 -0.00006 -0.00013 -0.00006 0.00000 -0.00005 0.00006 -0.00009 -0.00005 -0.00004 -0.00009 0.00021 0.00008 -0.00002 0.00001 -0.00019 0.00015 -0.00033 0.00021 0.00025 0.00008 0.00006 -0.00027 -0.00029 -0.00007 0.00032 0.00027 -0.00012 -0.00011 -0.00004 -0.00010 0.00011 0.00002 -0.00004 -0.00003 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-0.00006 -0.00016 -0.00007 0.00005 0.00001 -0.00005 -0.00010 -0.00005 -0.00003 -0.00022 0.00035 -0.00010 0.00005 0.00022 -0.00028 0.00007 -0.00025 0.00040 0.00015 0.00003 0.00004 -0.00038 -0.00038 -0.00006 0.00032 0.00025 -0.00003 -0.00009 -0.00005 -0.00014 0.00015 0.00005 -0.00007 -0.00008 -0.00018 -0.00003 0.00019 0.00007 0.00004 0.00014 -0.00018 0.00013 0.00015 -0.00028 0.00010 0.00006 -0.00015 -0.00014 -0.00005 0.00019 -0.00011 -0.00002 0.00013 -0.00008 -0.00012 0.00020 0.00131 0.00146 0.00131 0.00142 0.00157 0.00142 0.00041 0.00042 0.00046 0.00030 0.00031 0.00035 -0.00067 -0.00087 -0.00055 -0.00076 -0.00194 -0.00230 -0.00189 -0.00203 -0.00239 -0.00197 -0.00239 -0.00275 -0.00234 -0.00017 0.00011 0.00008 0.00035 -0.00050 -0.00035 -0.00036 -0.00080 -0.00064 -0.00066 -0.00085 -0.00069 -0.00071 -0.00029 0.00028 -0.00031 0.00026 -0.00027 -0.00010 -0.00007 0.00010 0.00024 -0.00008 0.00004 -0.00028 0.00013 -0.00003 -0.00003 -0.00020 -0.00007 -0.00005 0.00024 0.00027 -0.00015 -0.00017 0.00001 0.00000 0.00012 0.00014 0.00010 0.00011 3.45502 2.87377 2.85327 2.87405 2.85318 2.78422 2.78417 2.65222 2.87602 2.82947 2.07465 2.87603 2.82948 2.07465 2.09044 2.08886 2.09050 2.08888 2.07208 2.07480 2.07208 2.07483 2.70557 2.70558 2.66281 2.06670 2.66279 2.06668 2.65859 2.06794 2.65861 2.06793 2.01495 2.13413 2.13411 2.00240 1.96022 2.10806 2.03549 2.06962 2.00231 1.96004 2.10823 2.03565 2.06942 1.97192 1.92138 1.88532 1.91871 1.89763 1.86536 1.97195 1.92140 1.88536 1.91863 1.89771 1.86528 2.00443 1.99925 2.08715 2.08019 2.02099 2.00454 1.99917 2.08721 2.08020 2.02087 2.11789 2.11777 2.04753 2.11785 2.10640 2.05878 2.11791 2.10623 2.05889 2.08787 2.09428 2.10095 2.08780 2.09430 2.10100 2.08792 2.08794 2.10732 1.52761 -2.60312 -0.57221 -1.61432 0.53814 2.56904 1.52701 -2.60379 -0.57295 -1.61425 0.53814 2.56897 0.19274 -2.94908 -2.94921 0.19216 -1.36849 2.76075 0.72428 -2.56484 1.56441 -0.47206 0.97554 -1.17840 3.06831 -2.68313 -0.01443 0.05209 2.72078 -1.36668 2.76258 0.72621 -2.56291 1.56635 -0.47002 0.97714 -1.17678 3.07003 -2.68319 -0.01462 0.05243 2.72100 -3.13580 0.02484 0.00601 -3.11654 -3.13552 0.02494 0.00585 -3.11686 -0.01182 -3.13963 3.11124 -0.01657 -0.01179 -3.13965 3.11142 -0.01644 -3.13571 0.00577 -0.00795 3.13353 -3.13582 0.00588 -0.00802 3.13369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000026 0.007328 0.001703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.383747e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 5 9 6 10 7 8 11 7 9 17 8 10 18 19 20 21 22 23 24 25 26 12 13 14 27 15 28 16 29 16 30 1.8282 1.5206 1.5097 1.5211 1.5097 1.4734 1.4734 1.4036 1.522 1.4974 1.0979 1.5218 1.4974 1.0978 1.1061 1.1054 1.1062 1.1053 1.0965 1.098 1.0966 1.098 1.4317 1.4317 1.4091 1.0937 1.4091 1.0937 1.407 1.0943 1.407 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 7 8 2 2 7 7 9 3 3 8 8 10 4 4 4 5 5 19 4 4 4 6 6 21 2 2 5 5 23 3 3 6 6 25 4 4 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 11 11 7 17 9 17 17 8 18 10 18 18 5 19 20 19 20 20 6 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 14 15 15 115.4455 122.2761 122.2785 114.735 112.3151 120.7842 116.6378 118.5604 114.7299 112.299 120.78 116.6501 118.5652 112.9971 110.0643 108.0126 109.9323 108.7237 106.899 113.0064 110.0912 108.0045 109.9148 108.7324 106.8779 114.8483 114.5568 119.5762 119.1832 115.7984 114.8565 114.5543 119.5899 119.1757 115.7835 121.3438 121.331 117.3252 121.3363 120.6794 117.9757 121.342 120.6748 117.9744 119.6339 119.9967 120.3646 119.6283 119.9955 120.3715 119.6339 119.6369 120.7291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001 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 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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 2 2 2 9 9 9 17 17 17 7 7 17 17 3 3 3 10 10 10 18 18 18 8 8 18 18 4 4 13 13 4 4 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 19 20 5 19 20 6 21 22 6 21 22 12 13 12 13 4 19 20 4 19 20 4 19 20 23 24 23 24 4 21 22 4 21 22 4 21 22 25 26 25 26 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 1 15 1 15 1 14 1 87.4504 -149.2316 -32.8607 -92.5749 30.7431 147.1139 87.468 -149.21 -32.8544 -92.5066 30.8154 147.171 11.0812 -168.9197 -168.9459 11.0532 -78.2976 158.3114 41.6063 -146.8381 89.7709 -26.9342 56.0312 -67.3598 175.9351 -153.7223 -0.833 2.98 155.8693 -78.2764 158.3041 41.6292 -146.7984 89.7821 -26.8927 56.0346 -67.3849 175.9403 -153.7186 -0.8537 3.0223 155.8872 -179.6524 1.4285 0.3484 -178.5706 -179.6661 1.4338 0.333 -178.5671 -0.6848 -179.8857 178.2626 -0.9383 -0.6713 -179.8858 178.2575 -0.957 -179.6539 0.3402 -0.456 179.5382 -179.6765 0.3293 -0.4651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:14,15,12,13,7,8,9,10,16,11,5,6,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:30ClOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s3;s4s5;s4s6;s2s5;s3s6;s4;s11;s11;s12;s13;s1s14s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.027107 0.000000 7.975549 4.043392 0.000000 5.935981 3.216630 3.202636 0.000000 7.850118 1.465598 4.161722 2.429879 0.000000 7.030631 4.218264 1.465399 2.507361 4.181112 0.000000 6.819686 2.522821 3.157478 1.492368 1.519147 3.153859 0.000000 6.800998 3.269254 2.524918 1.486835 3.146029 1.519839 2.463774 0.000000 9.227063 1.462978 4.664603 3.804988 1.502973 5.080206 2.618487 4.281138 0.000000 8.470524 4.585227 1.462320 3.824923 4.970489 1.502907 4.178611 2.624067 5.534801 0.000000 4.521248 4.588628 4.008215 1.419091 3.598614 3.135209 2.514920 2.501085 5.003438 4.622696 0.000000 3.990598 5.239451 4.891991 2.464696 3.979354 4.300784 2.909728 3.790513 5.274949 5.758576 1.416351 0.000000 3.992043 5.606696 4.564823 2.458421 4.805601 3.357018 3.807354 2.896171 6.238487 4.807869 1.417274 2.439435 0.000000 2.698959 6.610747 6.019773 3.735427 5.335255 5.324654 4.300034 4.933093 6.631354 6.807340 2.439520 1.391843 2.809048 0.000000 2.698899 6.904825 5.757518 3.730529 5.975761 4.596948 4.950639 4.284602 7.419723 6.025562 2.438628 2.806021 1.392391 2.436738 0.000000 1.724978 7.321523 6.376184 4.211514 6.182712 5.431819 5.133546 5.115811 7.574928 6.907567 2.796271 2.406259 2.408319 1.396912 1.396881 0.000000 7.592213 2.146257 5.023402 2.658538 1.096178 4.781915 2.223229 3.518232 2.264783 5.701669 3.616821 3.934676 4.733356 5.180545 5.809043 5.984117 0.000000 6.260584 5.141836 2.143387 2.836583 4.872592 1.096372 3.641595 2.225317 5.881804 2.259812 2.941024 4.017390 2.894200 4.817683 3.931241 4.767181 5.390876 0.000000 6.400310 3.411677 3.868088 2.168495 2.162539 3.932475 1.115049 3.404664 3.079772 5.040740 2.618431 2.425423 4.025815 3.746608 4.934116 4.809043 2.661545 4.184868 0.000000 7.451792 2.652345 2.296983 2.162725 2.185160 2.762505 1.121090 2.573999 2.765352 3.506212 3.186773 3.658439 4.346039 5.001234 5.523459 5.779043 3.133939 3.353172 1.791201 0.000000 6.627935 4.007605 3.445606 2.133044 3.912273 2.170377 3.399125 1.114542 5.135577 3.164836 2.756608 4.156429 2.645386 5.109844 3.979746 5.024495 4.025320 2.611735 4.269202 3.665577 0.000000 7.820185 2.410957 2.709671 2.112734 2.746980 2.186488 2.567276 1.122345 3.639619 2.734766 3.404072 4.573776 3.944004 5.816384 5.335574 6.117269 3.210456 3.142370 3.661186 2.575191 1.788107 0.000000 9.916206 2.151667 5.735896 4.683880 2.260743 6.109259 3.575430 5.201007 1.087719 6.544129 5.832292 6.015838 7.061593 7.323305 8.202819 8.304347 2.613438 6.919259 3.914650 3.839108 5.957993 4.501868 0.000000 9.561689 2.150623 4.386197 4.208549 2.266139 5.099244 2.854283 4.610241 1.087665 5.403158 5.366685 5.575555 6.632432 6.929588 7.804215 7.918848 3.204373 5.880328 3.199673 2.610456 5.591081 4.022569 1.828502 0.000000 8.827227 5.653273 2.151129 4.740374 6.018240 2.260447 5.128018 3.579828 6.552654 1.087861 5.351401 6.449300 5.372294 7.378380 6.459609 7.369331 6.759230 2.605414 5.899631 4.401107 3.987287 3.802527 7.574038 6.335854 0.000000 9.252394 4.214830 2.150566 4.171660 4.903586 2.264997 4.435500 2.860399 5.310648 1.088185 5.185337 6.367003 5.425563 7.502047 6.722562 7.641236 5.620643 3.200149 5.420591 3.798253 3.330338 2.549754 6.235150 5.240563 1.830395 0.000000 4.846195 4.890406 4.968516 2.705171 3.522766 4.668881 2.554545 4.139140 4.642813 6.024243 2.178294 1.090529 3.432222 2.147292 3.896522 3.392707 3.559502 4.551918 1.727540 3.322386 4.706132 4.723702 5.330552 4.880295 6.775203 6.564707 0.000000 4.841421 5.573741 4.394652 2.700617 5.036583 3.004744 4.160805 2.557412 6.431812 4.306322 2.181660 3.432442 1.087835 3.896704 2.142555 3.389776 4.999365 2.644124 4.627108 4.574539 1.970168 3.581294 7.266949 6.847109 4.837181 4.844358 4.343080 0.000000 2.848277 7.270048 6.823250 4.619395 5.909268 6.268619 4.938293 5.902794 7.095308 7.725706 3.430194 2.159222 3.899830 1.090831 3.422694 2.163682 5.737443 5.766954 4.187623 5.634396 6.150436 6.727991 7.714564 7.348427 8.288057 8.429122 2.476573 4.987428 0.000000 2.846991 7.739998 6.411236 4.613042 6.911282 5.149298 5.921374 4.925277 8.365776 6.475133 3.429580 3.896860 2.159099 3.422293 1.090898 2.162990 6.720165 4.419062 5.984498 6.442211 4.430430 5.981071 9.150076 8.766607 6.795879 7.170789 4.987330 2.470207 4.318675 0.000000 0.8349697 0.2259332 0.1909481 -9.96095 -9.95612 -9.95187 -9.94926 -9.94506 -9.94216 -9.93817 -9.91126 -9.91124 -9.90579 -9.90577 -9.17709 -7.00230 -6.98889 -6.98857 -0.99807 -0.99407 -0.87286 -0.81924 -0.76159 -0.70202 -0.68401 -0.68044 -0.62801 -0.60456 -0.59931 -0.57140 -0.55653 -0.54687 -0.52217 -0.48749 -0.47281 -0.45659 -0.44690 -0.43042 -0.42862 -0.42555 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4.749716 6.022256 6.640936 4.441810 5.998346 8.948307 8.739264 7.026309 7.261389 5.009969 2.469321 4.341382 0.000000 0.7324665 0.2257164 0.1820696 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= 188 188 188 188 188 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 8256 NPrTT= 41418 LenC2= 7364 LenP2D= 24170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.09D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 188 188 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1129.64341128626 -1129.69939600098 -0.055984714713 -1129.82226681356 -0.122870812583 -1129.82922327174 -0.006956458181 -1129.84506412824 -0.015840856503 -1129.84535712440 -0.000292996154 -1129.84537371385 -0.000016589455 -1129.84538136634 -0.000007652485 -1129.84548675716 -0.000105390821 -1129.84548684177 -0.000000084617 -1129.84548693556 -0.000000093782 -1129.84548712327 -0.000000187710 -1129.84548713648 -0.000000013216 -1129.84548713696 -0.000000000481 -1129.84548713693 0.000000000038 -1129.84548713696 -0.000000000030 -1129.84548714 16 1.126036020675e+03 -4.983720286135e+03 1.563612399525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.74318930e-01 -4.18666682e-02 -1.05109402e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047833110 0.005344145 0.005822723 -0.020729631 0.023296641 -0.024813518 -0.010715812 -0.019653956 0.031995853 -0.003145866 0.007667198 0.017075755 0.010132337 -0.005818922 0.015746246 0.008914627 0.002720903 -0.016224116 0.000786202 -0.004116777 0.000897874 -0.003833346 -0.006355019 -0.015333562 -0.000848346 -0.011604248 0.005028964 -0.001705517 0.011347171 -0.006127343 -0.013872782 -0.005757080 -0.007451500 -0.004881304 -0.003369946 0.001864958 -0.004567155 0.002129470 -0.001601082 0.002651078 -0.003407667 0.004248176 0.002484838 0.004896678 -0.002863026 -0.022811512 -0.002613455 -0.003010169 0.001488402 -0.002654161 0.001615130 0.000133762 0.003154187 -0.001106633 -0.006102628 0.004641058 -0.007632872 0.004181370 -0.004861888 -0.006762889 -0.003782330 -0.001374875 0.004630422 0.008803685 0.005596114 0.005426793 0.001190018 -0.007126224 -0.001545421 0.001341699 0.001780072 0.008169415 0.002379694 0.006877513 0.000395144 -0.002093776 -0.002027771 -0.007450741 0.003958713 -0.001502440 0.000302430 -0.000200041 0.002383099 -0.001815715 0.001540581 -0.001259833 0.001384170 0.001469933 0.001670010 -0.000865468 0.047833110 0.009911100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1129.86347674008 -1129.86350449364 -0.000027753568 -1129.86350065002 0.000003843619 -1129.86350538363 -0.000004733608 -1129.86357097130 -0.000065587671 -1129.86357118359 -0.000000212287 -1129.86357108632 0.000000097267 -1129.86357125011 -0.000000163783 -1129.86357125632 -0.000000006211 -1129.86357125675 -0.000000000433 -1129.86357125681 -0.000000000059 -1129.86357125679 0.000000000024 -1129.86357126 12 1.125370110064e+03 -4.942600135751e+03 1.543421673571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.692507 -18.781688 -18.781669 -14.029163 -9.965849 -9.965848 -9.960057 -9.960055 -9.957647 -9.952603 -9.946598 -9.946580 -9.916910 -9.916895 -9.911250 -9.911227 -9.171520 -6.997226 -6.983467 -6.983377 -0.969374 -0.968508 -0.878081 -0.797996 -0.751362 -0.707960 -0.686275 -0.683544 -0.637951 -0.613503 -0.602499 -0.566033 -0.557725 -0.551949 -0.524050 -0.487866 -0.475231 -0.455321 -0.445856 -0.429552 -0.427129 -0.422680 -0.409419 -0.394374 -0.388200 -0.373549 -0.371053 -0.359989 -0.349245 -0.345659 -0.336468 -0.331586 -0.326555 -0.316910 -0.297033 -0.289194 -0.281708 -0.259797 -0.245309 -0.234663 -0.225157 -0.222112 -0.169461 -0.047117 -0.026587 -0.006115 0.016586 0.018586 0.024101 0.030682 0.080590 0.081879 0.083104 0.090488 0.095524 0.107330 0.110668 0.114584 0.119859 0.121027 0.133064 0.154312 0.157184 0.163394 0.166693 0.169590 0.176207 0.186735 0.202630 0.208921 0.215633 0.234419 0.253873 0.259473 0.263850 0.274942 0.283761 0.287335 0.289090 0.295503 0.305669 0.315387 0.322503 0.327542 0.335528 0.342585 0.346011 0.353296 0.355010 0.365087 0.370184 0.381241 0.381779 0.397164 0.397634 0.401911 0.408989 0.414041 0.431279 0.432135 0.436190 0.437219 0.468921 0.478360 0.481356 0.502215 0.504451 0.521333 0.559369 0.559860 0.615476 0.618700 0.627521 0.629878 0.649572 0.688290 0.696516 0.704401 0.746416 0.771955 0.778883 0.795317 0.818938 0.830764 0.856613 0.865017 0.870522 0.885094 0.887921 0.917946 0.950700 0.960817 0.965000 0.977593 0.980457 1.003523 1.039690 1.070710 1.082041 1.095479 1.117224 1.126788 1.147243 1.169405 1.178918 1.196860 1.206840 1.280812 1.308812 1.318526 1.342902 1.462907 1.466789 1.510376 1.580304 1.621455 5.885285 5.916368 5.919866 8.815669 22.269064 22.393110 22.406514 22.532900 22.552435 22.564820 22.568565 22.608434 22.624815 22.647487 22.699490 22.772919 31.553251 41.463029 41.463405 217.717237 137.016922 29.118716 29.118723 22.046758 15.957324 15.957354 15.957438 15.957684 15.957470 15.956573 15.956507 15.957373 15.954139 15.955693 15.953827 15.955851 21.398100 20.479185 20.497621 20.497370 2.292053 2.309645 1.826190 1.918709 2.259727 1.564444 1.931546 1.643271 2.014963 1.885372 1.779151 1.463185 1.561545 1.455563 1.395170 1.254359 1.183017 1.285562 1.220686 1.500847 1.758470 1.384051 1.261207 1.458448 1.274026 1.190036 1.484671 1.500205 1.266083 1.081090 1.907127 1.588249 1.731015 1.427415 1.630116 1.829130 1.811217 2.370529 1.944989 1.137341 2.278927 2.215844 1.759235 1.366306 1.661991 2.617182 2.074345 2.116398 1.986096 2.063525 1.343405 1.250597 1.730686 1.306992 1.149599 1.554812 1.311070 1.297368 1.411843 1.377486 1.401293 1.294643 1.376023 1.354664 1.461132 1.331546 1.458257 1.305999 0.912036 1.098645 1.424131 1.529750 1.393532 1.500886 1.878070 1.714742 1.469134 1.542707 1.643076 1.675452 1.662225 1.597963 1.774251 1.854963 1.698983 1.390043 1.524336 1.615056 1.730006 1.747843 1.837130 2.311711 2.176646 1.696174 2.107851 2.042052 1.856753 1.871634 1.993221 2.273297 1.848649 2.300228 2.130640 2.383386 1.715645 2.205038 1.650348 2.170080 2.427404 1.886995 3.371012 2.020082 2.825750 2.144834 2.384780 2.528632 3.173871 2.457409 2.680269 2.695629 2.591909 2.891338 2.601844 2.862388 2.629607 2.739284 2.884011 2.612109 2.839425 2.663514 2.908392 2.826675 2.931857 3.072554 3.013304 2.830097 3.039172 3.029565 2.952412 2.670969 2.671516 3.043185 2.661152 3.080206 2.617025 2.552711 2.775896 2.760040 2.856759 2.806431 2.792082 2.888545 3.058878 4.430354 5.105741 4.821169 16.519955 16.515967 16.581148 34.859595 57.410049 57.414098 57.413539 57.405191 57.399299 57.395681 57.402279 57.374142 57.391922 57.389405 57.397581 57.382549 80.070459 105.850253 105.850208 561.917529 1.125370110064D+03 PT2257.700S 2017-12-18T06:42:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.028487 -0.284910 -0.282407 -0.168277 -0.028142 -0.014115 -0.434640 -0.515870 -0.380909 -0.378953 0.479295 -0.352085 -0.339346 -0.232787 -0.232406 -0.169838 0.262259 0.269203 0.199224 0.281478 0.222034 0.273310 0.227141 0.225708 0.228132 0.228497 0.213199 0.234142 0.249758 0.249793 0.00000 -9.96585 -9.96006 -9.96005 -9.95765 -9.95260 -9.94660 -9.94658 -9.91691 -9.91689 -9.91125 -9.91123 -9.17152 -6.99723 -6.98347 -6.98338 -0.96937 -0.96851 -0.87808 -0.79800 -0.75136 -0.70796 -0.68628 -0.68354 -0.63795 -0.61350 -0.60250 -0.56603 -0.55773 -0.55195 -0.52405 -0.48787 -0.47523 -0.45532 -0.44586 -0.42955 -0.42713 -0.42268 -0.40942 -0.39437 -0.38820 -0.37355 -0.37105 -0.35999 -0.34924 -0.34566 -0.33647 -0.33159 -0.32656 -0.31691 -0.29703 -0.28919 -0.28171 -0.25980 -0.24531 -0.23466 -0.22516 -0.22211 -0.16946 -0.04712 -0.02659 -0.00611 0.01659 0.01859 0.02410 0.03068 0.08059 0.08188 0.08310 0.09049 0.09552 0.10733 0.11067 0.11458 0.11986 0.12103 0.13306 0.15431 0.15718 0.16339 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-0.29931 0.21717 0.04981 0.41829 -0.02972 -0.38750 1.31267 -1.39906 -0.19278 -1.64305 -0.50206 -0.30629 -0.53353 -1.26253 -0.31006 1.13527 0.56280 -0.68619 1.33344 -0.54253 -1.53457 -1.03315 1.40892 2.06437 -0.46418 2.45102 -0.43654 0.16970 -0.48712 -0.00274 0.09852 0.04561 -0.25673 -0.07388 0.00653 -0.01446 -0.09197 -0.04138 0.09210 0.09922 0.00326 -0.01322 0.02720 0.02356 0.08406 -0.06884 -0.00361 0.00529 -0.05254 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22403 0.97447 1.01055 1.08549 0.92865 1.78183 1.80305 1.80279 0.22897 0.22749 0.22788 0.65662 0.92491 0.91764 0.57383 0.97858 0.98767 1.13275 0.85895 0.97796 0.96365 1.03431 1.19014 1.07718 0.30456 0.40915 0.35204 1.13275 0.85895 0.97798 0.96368 1.03251 1.19033 1.07864 0.30406 0.40925 0.35258 1.15907 0.83121 0.80421 0.72711 0.93700 1.03394 1.12868 0.01792 0.22079 0.28363 1.17446 0.81405 0.76826 0.50354 0.84461 0.89505 0.81471 0.04934 0.05942 0.09815 1.17446 0.81405 0.76826 0.50359 0.84259 0.89511 0.81661 0.04830 0.05944 0.09925 1.17427 0.81417 0.73362 0.67121 0.92491 0.84956 0.88351 0.20728 0.09171 0.14239 1.17427 0.81417 0.73362 0.67117 0.92579 0.84961 0.88264 0.20803 0.09166 0.14174 1.17440 0.81425 0.76296 0.60947 0.90019 0.89288 0.80288 0.11231 0.16613 0.12362 1.17440 0.81425 0.76295 0.60950 0.89929 0.89304 0.80362 0.11218 0.16621 0.12358 1.17441 0.81414 0.76748 0.30390 0.83288 0.91479 0.82257 -0.08942 -0.12331 0.13627 1.17431 0.81413 0.74665 0.52620 0.91160 0.89333 0.83077 0.04409 0.15105 0.25193 1.17431 0.81413 0.74665 0.52620 0.91154 0.89331 0.83085 0.04328 0.15100 0.25270 1.17439 0.81407 0.75248 0.53248 0.91899 0.89975 0.79510 0.03103 0.10105 0.20523 1.17439 0.81407 0.75247 0.53250 0.91917 0.89979 0.79489 0.03194 0.10118 0.20429 1.17445 0.81405 0.74415 0.64595 0.73799 0.93278 0.87644 -0.04602 0.03214 0.20757 0.51613 0.22066 0.51613 0.22057 0.51126 0.25954 0.50829 0.21717 0.51122 0.25955 0.50830 0.21712 0.51302 0.26067 0.51280 0.26594 0.51302 0.26072 0.51279 0.26600 0.51779 0.25465 0.51780 0.25464 0.51243 0.23946 0.51243 0.23945 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.078270 -0.300692 -0.300742 -0.143553 -0.021591 -0.021660 -0.492622 -0.492718 -0.359083 -0.359017 0.446289 -0.344057 -0.343980 -0.224555 -0.224683 -0.119508 0.263208 0.263299 0.229202 0.274538 0.229226 0.274571 0.226305 0.221260 0.226265 0.221208 0.227557 0.227560 0.248115 0.248126 0.00000 -1.08901295e+00 -6.48327597e-04 -6.26991662e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7680 -0.0016 -0.0159 2.7680 -121.0334 -83.1917 -106.5713 0.0516 -0.0803 -11.3318 -17.4346 20.4071 -2.9725 0.0516 -0.0803 -11.3318 -216.1605 -0.3119 -1.3745 -64.0356 -0.3162 -1.0475 -36.0656 -0.0255 -0.5743 15.6286 -5890.6150 -1476.9719 -317.6843 0.6897 -15.7720 -0.6202 -3.1173 -14.3394 -7.2746 -1056.0530 -999.2711 -355.2482 -106.0221 -3.8302 -1.1927 0 -1129.8635713 6.581E-9 4.958E-5 -12.9622201,15.1721836,-2.2099635,0.0383402,-0.0597372,-8.4249349 C01 [X(C12H14Cl1N1O2)] -1.0890129 -0.0006483 -0.0062699 @ 0.000019930 0.000002866 0.000003248 -0.000031857 0.000062605 -0.000079891 0.000073050 -0.000047074 0.000000635 0.000068259 -0.000009073 -0.000008657 0.000017459 -0.000040221 0.000040957 -0.000117609 0.000049769 0.000104704 0.000012734 0.000024797 -0.000100102 0.000046970 -0.000039899 0.000011889 0.000031125 -0.000057532 0.000075825 0.000000228 0.000076641 -0.000102925 -0.000117117 0.000011532 -0.000007677 -0.000017395 0.000044281 -0.000007241 0.000020714 -0.000011398 0.000022083 0.000153654 0.000008400 -0.000020487 0.000106144 -0.000006587 -0.000003700 -0.000219600 -0.000022276 0.000011356 0.000004342 0.000030386 -0.000016215 0.000002690 -0.000013751 0.000013013 -0.000020582 -0.000020752 0.000075426 -0.000015252 0.000000512 0.000031677 0.000012281 -0.000018283 -0.000029994 -0.000049695 -0.000000348 -0.000024275 -0.000007813 0.000033767 0.000000789 0.000015491 -0.000002843 -0.000034758 0.000011777 -0.000046366 0.000007757 0.000015497 0.000005118 0.000045018 0.000017112 0.000002322 -0.000009833 0.000012279 -0.000013239 -0.000001136 -0.000024410 0.000014330 -0.000008034 -0.000020407 -0.000017683 0.000010548 225.5868999999999 AuxInfo=1/0/N:14,15,12,13,7,8,9,10,16,11,5,6,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:30ClOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s3;s4s5;s4s6;s2s5;s3s6;s4;s11;s11;s12;s13;s1s14s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000234789 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.5868999999999 0 1 AuxInfo=1/0/N:14,15,12,13,7,8,9,10,16,11,5,6,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:30ClOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s3;s4s5;s4s6;s2s5;s3s6;s4;s11;s11;s12;s13;s1s14s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7889.inp" -scrdir="/scratch/" chk=000234789-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 000234789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000049 0.009914 0.002957 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.383011e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1143.9447746209 196 452 196 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:14,15,12,13,7,8,9,10,16,11,5,6,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:30ClOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s3;s4s5;s4s6;s2s5;s3s6;s4;s11;s11;s12;s13;s1s14s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.699230 0.000000 8.697763 4.506571 0.000000 6.081244 3.234381 3.234392 0.000000 7.569788 1.520627 4.511248 2.497902 0.000000 7.568469 4.511145 1.521083 2.497881 4.427665 0.000000 6.980191 2.562324 3.375773 1.473390 1.521983 3.296070 0.000000 6.980031 3.375703 2.562496 1.473370 3.295867 1.521818 2.491408 0.000000 9.023537 1.509732 5.012821 3.823350 1.497396 5.303752 2.625158 4.355584 0.000000 9.022358 5.012147 1.509663 3.823078 5.303163 1.497368 4.355243 2.624934 5.867749 0.000000 4.677597 4.352919 4.352332 1.403647 3.385154 3.384612 2.519891 2.519903 4.844743 4.844216 0.000000 4.118723 4.823378 5.460742 2.472002 3.542666 4.700311 2.944931 3.827836 4.966907 6.152338 1.431729 0.000000 4.118711 5.461235 4.822238 2.471825 4.700685 3.541443 3.827675 2.944638 6.152786 4.965962 1.431705 2.445715 0.000000 2.804601 6.154086 6.660968 3.761675 4.885471 5.777096 4.350424 4.991208 6.295804 7.264954 2.476620 1.409064 2.822578 0.000000 2.804606 6.661990 6.152647 3.761632 5.777972 4.884040 4.991232 4.350198 7.265810 6.294629 2.476698 2.822704 1.409098 2.445867 0.000000 1.828208 6.949528 6.948172 4.253036 5.846001 5.844749 5.191587 5.191442 7.318822 7.317713 2.849389 2.434276 2.434197 1.407004 1.406960 0.000000 7.000246 2.187556 5.398206 2.832399 1.097869 5.079535 2.240552 3.786110 2.240402 6.086246 3.303823 3.173592 4.584587 4.366101 5.473743 5.376651 0.000000 6.998447 5.398255 2.187745 2.832608 5.079815 1.097847 3.786557 2.240529 6.086984 2.240413 3.303261 4.584122 3.172087 5.472575 4.364163 5.374953 5.626955 0.000000 6.659393 3.476444 3.960191 2.124291 2.165124 3.966371 1.106116 3.377096 3.135294 5.111423 2.672258 2.641252 4.035444 3.957724 4.999934 4.959464 2.641400 4.217796 0.000000 7.889798 2.675209 2.576658 2.097592 2.149023 2.953144 1.105350 2.553305 2.708499 3.724510 3.344612 3.949522 4.490501 5.334990 5.748979 6.089508 3.117806 3.588521 1.776542 0.000000 6.660112 3.960093 3.476586 2.124673 3.966223 2.164816 3.377333 1.106196 5.111704 3.134972 2.673085 4.036296 2.641959 5.000723 3.958469 4.960230 4.217405 2.641346 4.222905 3.613719 0.000000 7.889973 2.576447 2.675504 2.097446 2.952657 2.148966 2.553112 1.105317 3.724743 2.708219 3.344707 4.490819 3.949410 5.749239 5.335051 6.089681 3.587858 3.117811 3.613409 2.412797 1.776336 0.000000 9.495920 2.207490 6.106810 4.730097 2.250661 6.359433 3.576884 5.322072 1.096540 6.924052 5.608583 5.542279 6.929823 6.776729 7.948466 7.874978 2.564010 7.134580 3.951881 3.782317 5.981421 4.675234 0.000000 9.610330 2.205146 4.648702 4.159441 2.247464 5.248464 2.833349 4.589600 1.097977 5.651152 5.297075 5.495666 6.596984 6.860655 7.770421 7.875186 3.174505 6.039048 3.242718 2.514252 5.492996 3.949098 1.859008 0.000000 9.494691 6.106170 2.207547 4.730117 6.359076 2.250806 5.322061 3.576783 6.924203 1.096565 5.608281 6.929587 5.541447 7.947715 6.775521 7.873873 7.134064 2.564305 5.981572 4.675313 3.951589 3.782051 7.989677 6.646915 0.000000 9.609629 4.647562 2.205080 4.158949 5.247338 2.247382 4.588859 2.833014 5.650616 1.098010 5.296617 6.596601 5.495025 7.769823 6.859951 7.874492 6.037832 3.174509 5.492330 3.948414 3.242267 2.513737 6.646206 5.477452 1.858905 0.000000 4.955433 4.422966 5.609983 2.732250 2.983094 5.106971 2.621097 4.189251 4.271757 6.477174 2.200871 1.093666 3.449785 2.151132 3.915677 3.412157 2.585784 5.141725 2.111183 3.664125 4.586735 4.640003 4.748877 4.803415 7.327906 6.850659 0.000000 4.955452 5.610012 4.421618 2.731893 5.106887 2.981507 4.188856 2.620521 6.477282 4.270601 2.200795 3.449752 1.093659 3.915543 2.151140 3.412075 5.141675 2.583890 4.585835 4.639469 2.111613 3.663706 7.327767 6.850823 4.747809 4.802624 4.377215 0.000000 2.935877 6.728415 7.540969 4.643127 5.370230 6.764126 4.987951 5.958019 6.679369 8.245328 3.464937 2.173677 3.916908 1.094339 3.437408 2.175757 4.752034 6.478087 4.441286 5.998460 6.023068 6.641328 7.027885 7.262264 8.947667 8.738756 2.469330 5.009833 0.000000 2.936030 7.541837 6.726698 4.642987 6.764840 5.368499 5.957940 4.987550 8.246072 6.677927 3.464984 3.917036 2.173697 3.437462 1.094340 2.175791 6.479094 4.749717 6.022256 6.640937 4.441811 5.998346 8.948307 8.739264 7.026309 7.261389 5.009969 2.469321 4.341382 0.000000 C12H14ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:14,15,12,13,7,8,9,10,16,11,5,6,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:30ClOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s3;s4s5;s4s6;s2s5;s3s6;s4;s11;s11;s12;s13;s1s14s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7324666 0.2257164 0.1820696 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= 8256 NPrTT= 41418 LenC2= 7364 LenP2D= 24170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.09D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 188 188 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1129.67202104928 -1129.71652788318 -0.044506833890 -1129.83132621318 -0.114798330002 -1129.83314608945 -0.001819876270 -1129.86293056988 -0.029784480429 -1129.86346637601 -0.000535806134 -1129.86349323714 -0.000026861127 -1129.86350798119 -0.000014744049 -1129.86357226055 -0.000064279362 -1129.86357204721 0.000000213343 -1129.86357247887 -0.000000431663 -1129.86357258976 -0.000000110889 -1129.86357260614 -0.000000016378 -1129.86357260692 -0.000000000783 -1129.86357260694 -0.000000000022 -1129.86357260694 0.000000000002 -1129.86357261 16 1.125370103871e+03 -4.942600119791e+03 1.543421668692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201987. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.01D-15 1.08D-09 XBig12= 4.07D+02 1.48D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.01D-15 1.08D-09 XBig12= 9.89D+01 1.70D+00. 90 vectors produced by pass 2 Test12= 9.01D-15 1.08D-09 XBig12= 7.10D-01 1.67D-01. 90 vectors produced by pass 3 Test12= 9.01D-15 1.08D-09 XBig12= 1.10D-03 5.44D-03. 66 vectors produced by pass 4 Test12= 9.01D-15 1.08D-09 XBig12= 1.35D-07 3.72D-05. 7 vectors produced by pass 5 Test12= 9.01D-15 1.08D-09 XBig12= 1.37D-11 4.06D-07. 1 vectors produced by pass 6 Test12= 9.01D-15 1.08D-09 XBig12= 2.10D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 434 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.797 -0.001 140.890 -0.003 -17.256 91.511 385.939 0.002 243.465 -0.008 -54.950 169.113 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1750.500S 2017-12-18T06:50:13.000+01:00 -100.69251 -18.78169 -18.78167 -14.02916 -9.96585 -9.96585 -9.96006 -9.96005 -9.95765 -9.95260 -9.94660 -9.94658 -9.91691 -9.91689 -9.91125 -9.91123 -9.17152 -6.99723 -6.98347 -6.98338 -0.96937 -0.96851 -0.87808 -0.79800 -0.75136 -0.70796 -0.68628 -0.68354 -0.63795 -0.61350 -0.60250 -0.56603 -0.55773 -0.55195 -0.52405 -0.48787 -0.47523 -0.45532 -0.44586 -0.42955 -0.42713 -0.42268 -0.40942 -0.39437 -0.38820 -0.37355 -0.37105 -0.35999 -0.34924 -0.34566 -0.33647 -0.33159 -0.32656 -0.31691 -0.29703 -0.28919 -0.28171 -0.25980 -0.24531 -0.23466 -0.22516 -0.22211 -0.16946 -0.04712 -0.02659 -0.00611 0.01659 0.01859 0.02410 0.03068 0.08059 0.08188 0.08310 0.09049 0.09553 0.10733 0.11067 0.11458 0.11986 0.12103 0.13306 0.15431 0.15719 0.16339 0.16669 0.16959 0.17621 0.18674 0.20263 0.20892 0.21563 0.23442 0.25387 0.25947 0.26385 0.27494 0.28376 0.28734 0.28909 0.29550 0.30567 0.31539 0.32250 0.32754 0.33553 0.34258 0.34601 0.35330 0.35501 0.36509 0.37018 0.38124 0.38178 0.39716 0.39763 0.40191 0.40899 0.41404 0.43128 0.43213 0.43619 0.43722 0.46892 0.47836 0.48135 0.50221 0.50445 0.52133 0.55937 0.55986 0.61548 0.61870 0.62752 0.62988 0.64957 0.68829 0.69652 0.70440 0.74642 0.77195 0.77888 0.79532 0.81894 0.83076 0.85661 0.86502 0.87052 0.88509 0.88792 0.91795 0.95070 0.96082 0.96500 0.97759 0.98046 1.00352 1.03969 1.07071 1.08204 1.09548 1.11722 1.12679 1.14724 1.16940 1.17892 1.19686 1.20684 1.28081 1.30881 1.31853 1.34290 1.46291 1.46679 1.51038 1.58030 1.62146 5.88528 5.91637 5.91987 8.81567 22.26906 22.39311 22.40651 22.53290 22.55244 22.56482 22.56856 22.60843 22.62481 22.64749 22.69949 22.77292 31.55325 41.46303 41.46340 217.71724 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.078269 -0.300690 -0.300742 -0.143563 -0.021614 -0.021653 -0.492597 -0.492734 -0.359080 -0.359018 0.446293 -0.344048 -0.343987 -0.224556 -0.224677 -0.119509 0.263216 0.263299 0.229194 0.274538 0.229231 0.274573 0.226305 0.221261 0.226265 0.221208 0.227555 0.227561 0.248115 0.248124 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O N C C C C C C C C C C C C -0.078269 -0.300690 -0.300742 -0.143563 0.241602 0.241646 0.011135 0.011070 0.088486 0.088455 0.446293 -0.116493 -0.116427 0.023559 0.023447 -0.119509 0.00000 -1.08902003e+00 -3.38891100e-04 -5.59090719e-04 2.29797419e+02 -5.78752748e-04 1.40890045e+02 -2.66394046e-03 -1.72564797e+01 9.15110911e+01 -9.5786 -5.3473 -0.8790 -0.0030 -0.0021 -0.0012 33.1595 37.7676 57.5196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1504 37.7610 57.5069 58.5331 80.3754 87.2554 102.4001 181.1354 186.5578 241.9182 261.3786 281.4977 321.4954 354.2847 364.0777 382.6839 416.1470 444.9517 489.9936 501.0508 592.3982 610.4715 628.9045 688.7599 693.1404 696.0581 751.3930 791.5924 801.6516 810.4933 810.6495 864.0978 875.4023 921.8777 934.7089 936.5502 945.4112 980.5581 998.5008 1027.7285 1037.6106 1080.8335 1080.9913 1093.3876 1106.6324 1118.1342 1119.2834 1128.0392 1143.8280 1196.9294 1198.6272 1228.3039 1229.9129 1248.1299 1277.0737 1303.2009 1322.5471 1329.9094 1366.3210 1388.0238 1398.2419 1406.9962 1417.4330 1462.1162 1478.2840 1479.8020 1479.9100 1502.2792 1568.5367 1614.8404 2996.7535 3000.6395 3055.0100 3059.2067 3064.2835 3064.5523 3106.3357 3106.8604 3148.4326 3148.7627 3167.7278 3171.1183 3171.4819 3172.1299 7.3566 5.3064 5.3488 4.1072 3.6791 4.0143 6.1739 5.4104 5.4180 7.5765 4.0305 3.3649 6.0479 4.3459 3.7319 4.2896 3.1531 2.2241 2.0830 2.6520 4.6387 4.3871 6.9444 4.1936 6.1215 4.1257 4.4861 1.2539 1.7580 2.5413 2.9990 2.6188 2.3142 1.3154 1.6355 1.3629 1.7324 4.3401 1.9361 1.2190 1.4658 2.5930 2.0503 1.4877 1.3641 1.4748 1.3676 1.3016 1.8352 1.1257 2.9105 1.5796 1.5470 1.5770 1.3512 1.3247 1.3284 1.3297 5.7089 2.3285 1.7353 1.6346 3.5167 1.0921 1.2009 1.1944 1.1975 2.3562 7.4274 6.2421 1.0603 1.0610 1.1020 1.1014 1.0534 1.0536 1.0920 1.0921 1.0873 1.0870 1.0960 1.1184 1.1183 1.0968 0.0048 0.0045 0.0104 0.0083 0.0140 0.0180 0.0381 0.1046 0.1111 0.2612 0.1622 0.1571 0.3683 0.3214 0.2914 0.3701 0.3217 0.2594 0.2947 0.3923 0.9591 0.9633 1.6183 1.1721 1.7328 1.1777 1.4923 0.4629 0.6656 0.9836 1.1612 1.1520 1.0449 0.6586 0.8419 0.7044 0.9123 2.4586 1.1373 0.7586 0.9298 1.7847 1.4116 1.0479 0.9843 1.0864 1.0095 0.9759 1.4147 0.9502 2.4637 1.4042 1.3788 1.4475 1.2983 1.3256 1.3690 1.3857 6.2793 2.6432 1.9989 1.9066 4.1628 1.3756 1.5462 1.5411 1.5453 3.1330 10.7666 9.5904 5.6102 5.6287 6.0596 6.0732 5.8276 5.8300 6.2083 6.2108 6.3502 6.3495 6.4795 6.6262 6.6275 6.5024 0.1669 0.1590 6.7552 5.5958 5.5053 5.3729 5.6799 0.2382 4.3987 0.3939 0.8577 0.8917 0.1183 5.3633 2.0869 6.4709 0.0021 26.7818 0.1807 16.9324 16.5891 30.7156 0.7753 7.0589 26.5697 5.7250 6.6701 0.0016 81.7627 47.1157 6.8876 0.9122 13.9219 0.6081 11.8730 2.5585 31.5250 12.5768 3.5706 0.9822 4.9864 24.0452 21.5672 2.8917 2.0605 0.2114 4.2281 6.9120 30.4034 25.2653 46.7570 6.1227 6.0532 100.6658 0.6353 1.0619 1.8429 30.5523 4.1417 64.3881 5.1563 0.2284 6.3355 31.0855 7.4180 8.6903 35.2250 286.2197 1.8800 136.4801 45.2001 4.0805 4.4473 1.1907 36.3998 29.9021 8.1900 15.4670 2.9837 19.9992 19.8683 35.3317 16.3234 2.5888 17 8 8 7 6 6 6 6 6 6 6 6 6 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