Gaussian 09 GINC-KIMIK2033 CBGUSER 000295958 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 225.5868999999999 0 1 AuxInfo=1/0/N:9,6,5,13,14,11,12,7,16,10,8,15,1,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:32ClOO1NCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s6;s4;s8;s8;s10s11;s10s12;s3s4;s1s15;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;s14;s4;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23937.inp" -scrdir="/scratch/" chk=000295958.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 000295958 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 16 16 7 8 15 10 15 30 6 7 17 18 9 19 20 21 22 11 12 23 24 25 13 14 13 26 14 27 28 29 16 31 32 1.7713 1.463 1.3747 1.2168 1.4385 1.3959 1.0232 1.5329 1.5268 1.1091 1.1091 1.5264 1.1083 1.1083 1.1027 1.1026 1.413 1.399 1.0964 1.0964 1.0962 1.4154 1.4023 1.3863 1.0885 1.3978 1.0858 1.0893 1.0971 1.524 1.109 1.1139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 10 10 15 6 6 6 7 7 17 5 5 5 9 9 19 2 2 2 5 5 21 2 2 11 6 6 6 23 23 24 4 4 13 8 8 13 8 8 14 10 10 11 10 10 12 3 3 4 1 1 1 15 15 31 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 15 30 30 7 17 18 17 18 18 9 19 20 19 20 20 5 21 22 21 22 22 11 12 12 23 24 25 24 25 25 13 14 14 13 26 26 14 27 27 11 28 28 12 29 29 4 16 16 15 31 32 31 32 32 118.0179 125.2933 115.1304 119.4154 111.0579 110.685 110.6795 109.6247 109.6156 105.0044 111.3889 110.0109 110.0159 109.6337 109.6364 106.0119 102.6023 108.5944 108.5796 112.923 112.9298 110.7445 112.7265 125.8526 121.421 111.6908 111.6944 111.1724 107.3055 107.3657 107.372 117.0171 122.6681 120.3125 119.0995 119.2815 121.6189 119.1289 121.6935 119.1776 119.9897 120.5351 119.4752 120.0483 120.5091 119.4424 124.0628 120.5186 115.3528 111.8108 109.1652 108.521 111.0192 108.9624 107.2231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 8 8 8 7 7 15 15 30 30 10 10 30 30 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 2 2 12 12 2 2 11 11 4 4 14 14 4 4 13 13 8 8 26 26 8 8 27 27 3 3 3 4 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 7 7 7 8 8 10 10 10 10 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 5 21 22 11 12 13 14 13 14 3 16 3 16 9 19 20 9 19 20 9 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 13 26 13 26 14 27 14 27 11 28 11 28 12 29 12 29 10 28 10 28 10 29 10 29 1 31 32 1 31 32 179.7697 60.0138 -60.4733 -179.5865 0.4428 175.5336 -5.0172 0.195 179.6442 3.2735 -179.6733 178.4283 -4.5185 -179.9849 58.2333 -58.1963 -57.9752 -179.757 63.8134 58.0207 -63.7611 179.8093 -179.9999 -63.3011 63.3157 57.3752 174.0739 -59.3092 -57.3881 59.3107 -174.0725 -60.0455 60.1389 -179.9481 61.9549 -177.8608 -57.9478 177.9461 -61.8695 58.0435 -179.9681 0.1208 0.004 -179.9071 179.9006 -0.1468 -0.0677 179.885 179.279 -0.7899 -0.1838 179.7473 -179.3121 0.8509 0.1195 -179.7175 0.1209 -179.8109 -179.9701 0.098 0.0051 179.8438 -179.9488 -0.11 -136.2351 101.5846 -16.2828 46.5986 -75.5817 166.5509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7169 LenP2D= 22991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.08D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00331 0.00411 0.00417 0.00855 0.01175 0.01450 0.01735 0.01818 0.01957 0.02016 0.02037 0.02058 0.02088 0.02093 0.02103 0.02110 0.02158 0.03499 0.03560 0.03597 0.04802 0.04848 0.05352 0.05510 0.05567 0.05733 0.06369 0.06770 0.08204 0.08300 0.11021 0.12130 0.12173 0.12918 0.13505 0.15255 0.15927 0.16000 0.16000 0.16001 0.16008 0.16026 0.16052 0.16083 0.18109 0.21807 0.21902 0.22004 0.22667 0.22921 0.23015 0.23601 0.24243 0.24972 0.25662 0.26494 0.28344 0.29268 0.29663 0.29897 0.32204 0.32305 0.32669 0.32698 0.32715 0.32783 0.32785 0.33380 0.33394 0.34082 0.34095 0.34140 0.34470 0.34908 0.34988 0.35370 0.37168 0.39405 0.40463 0.41472 0.43601 0.43970 0.44555 0.45414 0.46332 0.48088 0.48736 0.52828 0.88650 RFO step: Lambda=-1.24042493D-07. 1 2 0.00059813 0.00000028 0.00000036 0.00000028 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 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.59642 2.78962 2.64915 2.40347 2.69888 2.59474 1.94076 2.92282 2.89102 2.09170 2.09174 2.91739 2.09598 2.09609 2.09839 2.09847 2.68007 2.67734 2.09020 2.09009 2.08842 2.68727 2.67716 2.65119 2.06710 2.66842 2.06701 2.07363 2.06298 2.89645 2.07828 2.07812 2.05613 2.23868 2.03207 2.01243 1.95655 1.91847 1.91864 1.90069 1.90155 1.86557 1.96035 1.91203 1.91159 1.91024 1.90954 1.85722 1.86978 1.91166 1.91112 1.93774 1.93733 1.89601 2.01529 2.18051 2.08738 1.93727 1.93644 1.94384 1.87910 1.88220 1.88240 2.04858 2.15033 2.08427 2.09486 2.07275 2.11557 2.10160 2.11222 2.06936 2.10481 2.09456 2.08381 2.09343 2.08548 2.10427 2.20742 2.02470 2.05106 2.01904 1.84597 1.84617 1.91310 1.91270 1.92443 -3.12785 1.05206 -1.02538 3.13186 -0.00874 -3.13382 0.00763 0.00582 -3.13592 -0.00106 3.13849 -3.14072 -0.00117 -3.13566 1.02078 -1.01013 -1.01912 3.13732 1.10641 1.02977 -1.09697 -3.12787 3.13903 -1.05755 1.05332 1.01229 3.09889 -1.07342 -1.01661 1.06999 -3.10232 -1.04422 1.04438 3.14152 1.08354 -3.11104 -1.01391 3.11226 -1.08233 1.01481 -3.13825 0.00193 0.00241 -3.14060 3.13781 -0.00402 -0.00275 3.13861 3.13920 -0.00156 -0.00225 3.14017 -3.13954 0.00179 0.00191 -3.13995 0.00009 3.14086 -3.14006 0.00071 0.00059 -3.14074 -3.14078 0.00108 -3.13500 1.06366 -1.05052 0.00842 -2.07610 2.09290 -0.00007 -0.00002 0.00009 0.00009 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00006 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00009 0.00011 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00006 0.00020 -0.00005 -0.00010 0.00001 0.00008 0.00009 0.00006 -0.00004 0.00027 0.00017 -0.00004 -0.00026 -0.00025 -0.00047 -0.00001 0.00002 -0.00003 -0.00003 0.00000 -0.00005 0.00002 0.00005 0.00000 0.00007 0.00012 0.00002 0.00013 0.00018 0.00009 -0.00001 0.00004 -0.00005 0.00004 0.00000 0.00002 0.00004 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00006 0.00002 0.00000 0.00004 0.00002 -0.00011 -0.00004 -0.00002 0.00005 0.00012 0.00019 0.00002 0.00009 0.00002 -0.00005 0.00005 -0.00002 -0.00003 -0.00010 -0.00002 -0.00008 0.00039 0.00041 0.00021 0.00058 0.00060 0.00040 -0.00035 -0.00003 0.00013 0.00004 0.00001 -0.00006 -0.00001 -0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00006 0.00000 0.00000 -0.00001 0.00003 0.00004 0.00010 -0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00009 0.00000 -0.00001 0.00016 0.00010 -0.00001 -0.00009 -0.00007 -0.00005 -0.00003 0.00008 0.00005 0.00003 -0.00007 -0.00005 -0.00004 0.00003 0.00004 0.00008 -0.00002 0.00007 0.00004 -0.00007 -0.00007 0.00005 -0.00009 0.00005 0.00003 0.00000 0.00001 -0.00010 0.00004 0.00003 0.00002 0.00009 -0.00004 -0.00005 -0.00004 0.00008 -0.00004 -0.00002 0.00005 -0.00003 0.00004 0.00001 -0.00005 0.00004 -0.00013 0.00009 0.00007 -0.00020 0.00013 0.00000 0.00018 0.00036 -0.00026 -0.00010 -0.00018 -0.00031 -0.00025 -0.00038 0.00032 0.00016 0.00052 0.00053 0.00033 0.00034 -0.00015 0.00025 0.00004 0.00044 0.00007 0.00010 0.00005 0.00009 0.00012 0.00007 0.00007 0.00011 0.00006 0.00013 0.00016 0.00013 0.00018 0.00021 0.00018 0.00008 0.00011 0.00008 0.00001 0.00006 0.00003 -0.00008 -0.00002 -0.00005 0.00007 0.00013 0.00010 -0.00004 0.00001 0.00010 0.00016 0.00005 0.00008 -0.00011 -0.00008 -0.00003 -0.00004 -0.00004 -0.00005 0.00003 0.00000 0.00003 0.00001 -0.00003 -0.00002 -0.00008 -0.00008 0.00004 0.00007 0.00001 0.00004 0.00031 0.00027 0.00071 -0.00005 -0.00009 0.00035 -0.00045 -0.00006 0.00023 0.00015 -0.00013 -0.00006 0.00003 0.00006 -0.00006 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00012 0.00005 -0.00002 -0.00002 -0.00003 -0.00003 0.00011 0.00006 -0.00001 -0.00009 -0.00005 -0.00001 0.00004 0.00002 -0.00002 -0.00002 0.00014 0.00009 0.00008 -0.00018 -0.00014 -0.00009 -0.00007 0.00012 0.00009 0.00010 -0.00006 -0.00003 -0.00001 0.00000 0.00001 0.00011 0.00002 0.00008 0.00004 -0.00005 -0.00004 -0.00005 -0.00013 0.00011 0.00002 -0.00004 -0.00002 -0.00010 0.00004 0.00006 0.00005 0.00017 -0.00007 -0.00009 0.00000 0.00011 -0.00012 -0.00003 0.00010 -0.00007 0.00004 0.00001 -0.00004 0.00007 -0.00017 0.00011 -0.00004 -0.00032 0.00036 0.00013 0.00010 0.00019 -0.00027 -0.00016 0.00002 -0.00036 -0.00035 -0.00037 0.00040 0.00026 0.00058 0.00049 0.00060 0.00051 -0.00019 -0.00001 -0.00021 -0.00003 0.00005 0.00012 0.00002 0.00006 0.00012 0.00002 0.00009 0.00016 0.00006 0.00019 0.00028 0.00015 0.00031 0.00039 0.00027 0.00007 0.00015 0.00003 0.00005 0.00006 0.00006 -0.00004 -0.00002 -0.00003 0.00010 0.00011 0.00011 -0.00006 -0.00003 0.00008 0.00010 0.00007 0.00008 -0.00007 -0.00006 -0.00014 -0.00008 -0.00006 0.00001 0.00015 0.00019 0.00006 0.00010 -0.00001 -0.00007 -0.00004 -0.00010 0.00001 -0.00003 0.00000 -0.00004 0.00069 0.00068 0.00092 0.00053 0.00051 0.00075 3.59597 2.78956 2.64938 2.40362 2.69875 2.59468 1.94079 2.92287 2.89096 2.09168 2.09172 2.91743 2.09597 2.09608 2.09841 2.09848 2.67995 2.67739 2.09018 2.09007 2.08839 2.68723 2.67727 2.65125 2.06709 2.66833 2.06697 2.07362 2.06302 2.89647 2.07826 2.07811 2.05627 2.23877 2.03215 2.01226 1.95641 1.91838 1.91857 1.90082 1.90163 1.86567 1.96029 1.91200 1.91158 1.91024 1.90955 1.85733 1.86980 1.91174 1.91117 1.93769 1.93728 1.89596 2.01516 2.18062 2.08740 1.93723 1.93642 1.94374 1.87914 1.88227 1.88245 2.04875 2.15026 2.08418 2.09487 2.07286 2.11546 2.10157 2.11232 2.06929 2.10485 2.09457 2.08377 2.09350 2.08531 2.10438 2.20738 2.02438 2.05143 2.01917 1.84607 1.84636 1.91283 1.91254 1.92445 -3.12821 1.05171 -1.02575 3.13226 -0.00848 -3.13325 0.00811 0.00642 -3.13541 -0.00125 3.13848 -3.14093 -0.00120 -3.13561 1.02090 -1.01011 -1.01907 3.13745 1.10644 1.02986 -1.09681 -3.12782 3.13922 -1.05728 1.05347 1.01260 3.09928 -1.07315 -1.01654 1.07014 -3.10229 -1.04417 1.04445 3.14158 1.08350 -3.11106 -1.01394 3.11236 -1.08221 1.01492 -3.13830 0.00190 0.00249 -3.14050 3.13788 -0.00393 -0.00283 3.13854 3.13906 -0.00164 -0.00231 3.14017 -3.13939 0.00197 0.00197 -3.13986 0.00008 3.14079 -3.14009 0.00062 0.00059 -3.14077 -3.14078 0.00104 -3.13431 1.06434 -1.04960 0.00895 -2.07559 2.09366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000020 0.002649 0.000598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.436721e-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 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 16 16 7 8 15 10 15 30 6 7 17 18 9 19 20 21 22 11 12 23 24 25 13 14 13 26 14 27 28 29 16 31 32 1.9031 1.4762 1.4019 1.2719 1.4282 1.3731 1.027 1.5467 1.5299 1.1069 1.1069 1.5438 1.1091 1.1092 1.1104 1.1105 1.4182 1.4168 1.1061 1.106 1.1051 1.422 1.4167 1.403 1.0939 1.4121 1.0938 1.0973 1.0917 1.5327 1.0998 1.0997 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 10 10 15 6 6 6 7 7 17 5 5 5 9 9 19 2 2 2 5 5 21 2 2 11 6 6 6 23 23 24 4 4 13 8 8 13 8 8 14 10 10 11 10 10 12 3 3 4 1 1 1 15 15 31 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 15 30 30 7 17 18 17 18 18 9 19 20 19 20 20 5 21 22 21 22 22 11 12 12 23 24 25 24 25 25 13 14 14 13 26 26 14 27 27 11 28 28 12 29 29 4 16 16 15 31 32 31 32 32 117.8077 128.2669 116.4291 115.304 112.1018 109.9201 109.9302 108.9017 108.9507 106.8891 112.3197 109.5515 109.5263 109.4487 109.4086 106.411 107.1305 109.5299 109.4994 111.0245 111.0007 108.6334 115.4675 124.9341 119.5983 110.9973 110.9497 111.3738 107.6643 107.8423 107.8536 117.3751 123.205 119.4199 120.0268 118.7596 121.2135 120.413 121.0213 118.5657 120.5969 120.0095 119.3936 119.9448 119.4892 120.566 126.4759 116.0068 117.5171 115.6827 105.7664 105.7777 109.6123 109.5896 110.2619 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 8 8 8 7 7 15 15 30 30 10 10 30 30 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 2 2 12 12 2 2 11 11 4 4 14 14 4 4 13 13 8 8 26 26 8 8 27 27 3 3 3 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 7 7 7 8 8 10 10 10 10 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 5 21 22 11 12 13 14 13 14 3 16 3 16 9 19 20 9 19 20 9 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 13 26 13 26 14 27 14 27 11 28 11 28 12 29 12 29 10 28 10 28 10 29 10 29 1 31 32 1 31 -179.2127 60.2787 -58.7499 179.4424 -0.5007 -179.5549 0.4369 0.3333 -179.6748 -0.0606 179.8222 -179.9499 -0.0671 -179.6604 58.4865 -57.876 -58.3916 179.7554 63.3928 59.0016 -62.8515 -179.214 179.8532 -60.5934 60.3505 58.0002 177.5535 -61.5025 -58.2472 61.3062 -177.7499 -59.8292 59.8388 179.9959 62.0824 -178.2496 -58.0925 178.3194 -62.0127 58.1444 -179.8082 0.1108 0.1381 -179.9429 179.7832 -0.2302 -0.1577 179.8289 179.863 -0.0895 -0.1292 179.9183 -179.8824 0.1023 0.1093 -179.906 0.0051 179.9579 -179.9119 0.0409 0.0336 -179.951 -179.9534 0.0621 -179.6223 60.9434 -60.1903 0.4826 -118.9518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 225.5868999999999 AuxInfo=1/0/N:9,6,5,13,14,11,12,7,16,10,8,15,1,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:32ClOO1NCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s6;s4;s8;s8;s10s11;s10s12;s3s4;s1s15;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;s14;s4;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.417042 0.000000 3.759429 6.509899 0.000000 3.028601 5.584115 2.309085 0.000000 10.690841 2.333736 8.493740 7.848615 0.000000 11.885290 3.730230 9.384687 9.030773 1.532898 0.000000 9.379493 1.463049 6.997497 6.510337 1.526786 2.522443 0.000000 7.081316 1.374717 5.190710 4.218300 3.643144 4.924039 2.433094 0.000000 13.191977 4.859193 10.846150 10.353438 2.527122 1.526407 3.880748 6.164043 0.000000 4.378213 4.149644 2.913961 1.438530 6.410520 7.608287 5.085972 2.780944 8.917773 0.000000 6.397123 2.321072 5.273845 3.713284 4.629896 6.051235 3.678913 1.413020 7.137245 2.426221 0.000000 6.644704 2.469812 4.138529 3.761271 4.360322 5.355745 2.885708 1.399011 6.763837 2.425506 2.452547 0.000000 5.045455 3.605863 4.309032 2.433619 5.939074 7.303715 4.841534 2.413216 8.462017 1.415389 1.386265 2.816588 0.000000 5.343038 3.711341 2.800266 2.492689 5.742014 6.750973 4.281611 2.411371 8.161054 1.402294 2.816085 1.397756 2.444027 0.000000 2.732406 6.552995 1.216820 1.395889 8.708764 9.754188 7.275670 5.182254 11.156199 2.517578 4.935368 4.399682 3.754053 3.003938 0.000000 1.771267 7.976627 2.384709 2.468415 10.179888 11.260273 8.769106 6.601977 12.647146 3.847291 6.181146 5.905198 4.880955 4.514414 1.524042 0.000000 10.905699 2.538360 8.836210 8.013783 1.109056 2.186507 2.167600 3.854048 2.773003 6.590797 4.646292 4.731387 5.984387 6.059878 8.960315 10.391840 0.000000 10.716663 2.538351 8.812932 8.013263 1.109105 2.186474 2.167519 3.851776 2.773297 6.587413 4.641078 4.730858 5.978838 6.058352 8.943825 10.381537 1.759837 0.000000 11.834332 4.061154 9.255888 9.079145 2.177331 1.108280 2.758174 5.120901 2.166803 7.685074 6.323640 5.374413 7.503796 6.736300 9.705909 11.220982 3.103209 2.552111 0.000000 12.006493 4.061057 9.277707 9.079293 2.177373 1.108251 2.757945 5.122407 2.166816 7.687696 6.327392 5.374483 7.508082 6.737275 9.720797 11.230187 2.552572 3.103225 1.770339 0.000000 9.213658 2.094089 6.745487 6.479408 2.204178 2.838597 1.102665 2.711262 4.249572 5.100845 4.009224 2.833514 5.033360 4.170791 7.121438 8.627525 3.107452 2.542092 2.621192 3.175091 0.000000 9.439301 2.093851 6.776496 6.479749 2.204211 2.838783 1.102600 2.714258 4.249571 5.105021 4.015165 2.834053 5.039854 4.172729 7.142459 8.639989 2.542264 3.107406 3.175717 2.621207 1.814626 0.000000 13.267520 5.011343 11.142180 10.531539 2.797596 2.183842 4.212770 6.340418 1.096421 9.097882 7.201207 7.052621 8.546587 8.432678 11.389751 12.860848 3.131776 2.589138 2.536946 3.092189 4.467389 4.812519 0.000000 13.421672 5.012099 11.160706 10.532365 2.798373 2.183867 4.213145 6.342388 1.096396 9.100798 7.205426 7.053199 8.551222 8.433991 11.402983 12.869468 2.589727 3.133478 3.092178 2.536459 4.812882 4.467291 1.766183 0.000000 14.047851 5.809291 11.535152 11.203074 3.486713 2.177186 4.692751 7.064979 1.096168 9.776933 8.116065 7.531657 9.412453 8.925710 11.928865 13.436591 3.784891 3.784651 2.503524 2.504155 4.941555 4.941960 1.766681 1.766732 0.000000 7.092924 2.496912 6.316899 4.597488 4.572668 6.081483 3.959354 2.164721 6.975005 3.425441 1.088504 3.427522 2.165355 3.904188 5.892219 7.044952 4.436983 4.429907 6.459026 6.463940 4.421673 4.428758 6.941857 6.947502 8.014278 0.000000 7.448781 2.781175 4.551323 4.636496 4.132664 4.849823 2.607688 2.175417 6.337283 3.403953 3.443654 1.085830 3.902369 2.147693 5.053214 6.576617 4.643117 4.644431 4.758402 4.756585 2.375153 2.372130 6.718834 6.717880 6.987546 4.331008 0.000000 4.740266 4.464127 4.834837 2.644714 6.768988 8.193887 5.791564 3.402152 9.266338 2.180965 2.143453 3.905898 1.089313 3.432430 4.038349 4.878693 6.728271 6.720743 8.435926 8.441858 6.023153 6.031532 9.290395 9.296739 10.255677 2.493017 4.991673 0.000000 5.292628 4.619007 2.086340 2.748682 6.462102 7.304798 4.949279 3.405255 8.774930 2.175373 3.913214 2.159867 3.441625 1.097132 2.709590 4.210347 6.849669 6.848358 7.194872 7.195633 4.711543 4.713174 9.104930 9.105933 9.451908 5.001282 2.466423 4.344481 0.000000 2.646370 6.033883 3.203617 1.023226 8.352979 9.626061 7.108864 4.717439 10.878324 2.089634 3.921507 4.514891 2.538173 3.369805 2.097258 2.598355 8.440785 8.440040 9.729195 9.729596 7.145627 7.146224 11.001105 11.002255 11.779418 4.627126 5.471857 2.302897 3.752490 0.000000 2.378453 8.339795 3.009421 2.891473 10.553820 11.654834 9.165832 6.978380 13.024402 4.252274 6.498038 6.337753 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2.615967 3.171442 3.106415 2.544294 4.817808 4.464994 1.785822 0.000000 14.292441 5.933808 11.657942 11.299092 3.531628 2.201893 4.747358 7.180428 1.105146 9.894594 8.316864 7.565697 9.594984 8.961666 12.015212 13.538407 3.821219 3.824921 2.525572 2.525309 4.949996 4.944630 1.787137 1.787215 0.000000 6.958095 2.565734 6.452357 4.614572 4.783367 6.287985 4.038986 2.168121 7.264200 3.452448 1.093864 3.433965 2.180687 3.925853 5.911958 7.068304 4.684249 4.696388 6.634031 6.623290 4.512884 4.503623 7.256542 7.246258 8.294418 0.000000 7.682208 2.791307 4.714095 4.658340 4.119914 4.799729 2.600674 2.191121 6.316214 3.430729 3.449475 1.093816 3.913780 2.160432 5.130922 6.663660 4.641650 4.646981 4.691164 4.678416 2.361517 2.352392 6.711970 6.701801 6.946707 4.346324 0.000000 4.484742 4.548277 4.919803 2.646735 6.956137 8.354769 5.867953 3.434902 9.512851 2.187962 2.164149 3.917409 1.097315 3.447071 4.017605 4.865569 6.954164 6.972665 8.562723 8.543912 6.109341 6.091441 9.575748 9.558180 10.480875 2.508476 5.011095 0.000000 5.563674 4.671803 2.224021 2.747132 6.505883 7.287561 4.978048 3.446692 8.796307 2.172883 3.923804 2.180261 3.439129 1.091683 2.771595 4.282257 6.913720 6.928236 7.150812 7.129370 4.737492 4.717851 9.156382 9.138304 9.435904 5.017533 2.490334 4.347678 0.000000 2.392949 6.133392 3.225283 1.027006 8.514884 9.739428 7.188052 4.778965 11.067251 2.097648 3.962443 4.546629 2.562257 3.393043 2.036061 2.556755 8.642145 8.662960 9.804677 9.780991 7.226429 7.204231 11.231886 11.210181 11.934201 4.664566 5.507084 2.323786 3.758062 0.000000 2.443130 8.649199 2.697973 3.195332 10.836904 11.810036 9.367870 7.259220 13.266499 4.502984 6.852583 6.490096 5.558722 5.098042 2.165734 1.099778 11.018339 11.188863 11.787092 11.618726 9.297109 9.090598 13.603201 13.455614 13.985741 7.716465 7.108710 5.558006 4.702493 3.306405 0.000000 2.443237 8.659328 2.692555 3.200792 10.851539 11.824884 9.377641 7.267585 13.285965 4.509014 6.864342 6.492962 5.570205 5.098524 2.165381 1.099695 11.178943 11.060719 11.663302 11.768621 9.127996 9.275327 13.505431 13.595786 14.005002 7.730897 7.108360 5.572528 4.696417 3.314924 1.804582 0.000000 1.8161706 0.1210196 0.1138755 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= 184 184 184 184 184 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7115 LenP2D= 22767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.29D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 181 184 184 184 184 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1130.84636669154 -1130.76777827064 0.078588420899 -1131.01043720468 -0.242658934038 -1131.09299237060 -0.082555165915 -1131.17036409079 -0.077371720195 -1131.17406291814 -0.003698827348 -1131.17501355030 -0.000950632163 -1131.17516421025 -0.000150659944 -1131.17517478835 -0.000010578105 -1131.17526898240 -0.000094194047 -1131.17526880962 0.000000172779 -1131.17526920203 -0.000000392412 -1131.17526930489 -0.000000102858 -1131.17526932149 -0.000000016597 -1131.17526932362 -0.000000002139 -1131.17526932375 -0.000000000126 -1131.17526932374 0.000000000006 -1131.17526932373 0.000000000016 -1131.17526932 18 1.127291692406e+03 -4.873448461933e+03 1.507241387638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.56446204e-01 -4.72272822e-01 -2.33660120e-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 31 32 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 1 1 -0.016495944 -0.020665124 0.038643406 0.008950897 -0.001556858 0.001642312 0.016773065 0.063694888 -0.029918648 0.006328091 0.004940562 -0.001384485 0.001629930 0.004587950 -0.002246622 0.000706061 0.001760553 -0.000812776 0.003167558 -0.014200644 0.007753688 0.000240289 -0.011251841 0.005919680 0.005992480 0.002596000 -0.000821566 -0.018892213 -0.005359742 0.000030785 0.000079252 0.000817437 -0.000389964 0.003072365 0.001341790 -0.000122434 -0.006067732 -0.001412995 -0.000095760 -0.005904557 0.013655517 -0.008002723 -0.011365677 -0.060387133 0.023903909 -0.002896641 0.018644410 -0.037307714 -0.001494486 0.002332183 -0.002299569 -0.001600930 0.003075977 -0.000862628 -0.000446560 0.000234081 0.000726922 -0.000358336 -0.000471993 -0.000713629 0.002001274 0.005692783 -0.000369632 0.002390079 0.003744443 -0.004231052 -0.000440389 -0.000575653 0.006377625 0.000421408 -0.005559633 -0.003165616 0.004841619 0.003946467 -0.001613501 0.002633674 -0.001585198 0.001125904 0.002810405 0.003925121 -0.001788285 -0.003669900 -0.003798737 0.001691920 0.001346880 -0.005077560 0.002753029 -0.003764335 0.002198284 0.000359051 0.001983210 0.000501668 0.003209407 0.008029162 -0.005787001 0.002008967 0.063694888 0.012652679 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1131.19318330499 -1131.19323257444 -0.000049269449 -1131.19322835179 0.000004222642 -1131.19323322606 -0.000004874267 -1131.19338194749 -0.000148721426 -1131.19338204756 -0.000000100078 -1131.19338204764 -0.000000000075 -1131.19338213954 -0.000000091898 -1131.19338216595 -0.000000026417 -1131.19338216631 -0.000000000358 -1131.19338216638 -0.000000000068 -1131.19338216636 0.000000000019 -1131.19338217 12 1.126560191493e+03 -4.839470726208e+03 1.490572744703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710002 -18.790842 -18.753286 -14.054459 -10.022705 -9.975669 -9.965895 -9.956341 -9.954721 -9.918074 -9.910643 -9.910337 -9.908356 -9.901461 -9.898920 -9.887246 -9.188612 -7.014065 -7.001379 -7.000246 -0.967006 -0.965639 -0.876418 -0.789429 -0.774340 -0.729965 -0.692223 -0.687320 -0.664042 -0.644592 -0.588486 -0.584245 -0.550071 -0.529846 -0.521589 -0.499800 -0.476387 -0.444392 -0.441775 -0.440604 -0.421109 -0.404103 -0.395239 -0.389765 -0.383784 -0.378602 -0.373804 -0.364808 -0.359020 -0.347943 -0.344329 -0.326514 -0.321699 -0.305580 -0.297965 -0.296487 -0.287181 -0.286601 -0.280417 -0.271834 -0.248206 -0.233577 -0.220659 -0.184655 -0.056024 -0.049449 -0.044177 -0.002092 0.047589 0.067403 0.075668 0.082913 0.084484 0.101924 0.104371 0.123859 0.129542 0.132014 0.140320 0.145768 0.153425 0.158485 0.164253 0.169578 0.172459 0.173116 0.177996 0.180028 0.187684 0.193377 0.214230 0.221604 0.232848 0.237876 0.247380 0.252615 0.256893 0.263121 0.272052 0.284418 0.285163 0.287440 0.289824 0.300412 0.302993 0.312004 0.316032 0.323896 0.334936 0.338539 0.349450 0.353877 0.368111 0.368304 0.376141 0.389956 0.391468 0.400038 0.412741 0.430475 0.435633 0.439825 0.440310 0.463721 0.465856 0.475399 0.486659 0.505933 0.508511 0.515975 0.554152 0.573164 0.596291 0.597979 0.616850 0.629866 0.646024 0.658763 0.687545 0.706430 0.723716 0.744554 0.774570 0.797878 0.822725 0.830555 0.838976 0.858660 0.871664 0.892042 0.915289 0.926832 0.931855 0.943780 0.960183 0.966423 0.984395 1.004189 1.017193 1.031175 1.050641 1.063225 1.075228 1.091449 1.100998 1.114992 1.128294 1.142799 1.158036 1.188664 1.211867 1.239889 1.245005 1.294634 1.363954 1.399233 1.422679 1.480256 1.670867 1.811543 5.878951 5.899624 5.915800 8.684236 22.282772 22.388899 22.486131 22.536251 22.563043 22.569487 22.573482 22.621235 22.635448 22.662863 22.711998 22.774814 31.487006 41.532217 41.567470 217.563081 137.017095 29.116016 29.117590 22.044416 15.957937 15.956278 15.956804 15.956841 15.958792 15.954850 15.954460 15.954575 15.954170 15.959162 15.957068 15.957717 21.398440 20.480332 20.496502 20.498296 2.524375 2.443074 2.133344 2.199361 1.929455 1.438544 1.828591 1.603292 1.799772 1.817818 1.547445 1.583847 1.594337 1.348027 1.513653 1.287092 1.641906 1.769252 1.054439 0.942616 1.457019 1.280465 1.034699 1.721212 1.253809 1.302362 1.247099 1.678230 2.054552 1.449888 1.235782 1.510989 1.187581 1.383886 1.280880 1.559235 1.108489 2.331178 2.022649 2.239939 1.898845 1.167701 2.429653 1.796369 1.933758 2.596252 1.387388 1.945838 1.957734 1.527914 1.243659 1.107772 1.137826 1.186082 1.832966 1.140841 1.339623 1.369593 1.380424 1.303206 1.512634 1.438034 1.351347 1.592804 1.468279 0.848189 1.468238 1.273406 1.150713 1.921734 1.878266 1.130864 1.648864 1.745007 1.202418 1.647930 1.095336 1.495926 1.228755 1.602787 1.116596 1.692832 1.455635 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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 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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|31 H 1S|2S|32 H 1S|2S 0.74383 1.22403 0.97421 1.01178 1.08385 0.92680 1.80063 1.78839 1.79822 0.22790 0.22887 0.22817 0.89070 0.73581 0.86027 0.96598 0.70116 0.89125 1.13233 0.85935 0.94444 0.90902 0.99176 1.17296 1.26454 0.20326 0.35409 0.43144 1.13254 0.85917 0.97473 0.86704 1.27923 1.03870 1.05256 0.42792 0.27102 0.35454 1.15913 0.83112 0.82547 0.73477 0.97567 1.04293 1.10574 0.14704 0.23314 0.37768 1.17428 0.81420 0.72506 0.61990 0.84727 0.89868 0.92087 0.04125 0.14976 0.19003 1.17430 0.81432 0.72383 0.60746 0.85578 0.88706 0.90894 0.05313 0.14925 0.16869 1.17442 0.81413 0.74593 0.62775 0.84330 0.81722 0.91951 0.06673 0.11453 0.17000 1.17445 0.81405 0.77588 0.30000 0.76639 0.92044 0.84826 -0.04307 -0.02775 0.12225 1.17426 0.81437 0.72511 0.68554 0.86828 0.91585 0.91665 0.14096 0.22132 0.22369 1.17435 0.81413 0.76128 0.31436 0.79670 0.92116 0.86480 -0.11294 -0.11380 0.09469 1.17434 0.81411 0.74923 0.54846 0.91596 0.88874 0.82392 0.04981 0.17281 0.22226 1.17431 0.81410 0.74577 0.54515 0.92201 0.88839 0.82707 0.02536 0.16413 0.23397 1.17435 0.81411 0.74787 0.55289 0.92444 0.88175 0.81860 0.14781 0.15129 0.21568 1.17435 0.81402 0.74890 0.57463 0.91656 0.89383 0.81225 0.04856 0.15603 0.21126 1.17450 0.81423 0.79082 0.22244 0.88968 0.82521 0.77950 0.03209 0.08683 0.13898 1.17449 0.81398 0.73626 0.83796 0.90257 0.77076 0.91762 0.16037 0.13277 0.22267 0.51139 0.27804 0.51142 0.27764 0.51368 0.29194 0.51366 0.29234 0.51428 0.28184 0.51423 0.28200 0.51058 0.27691 0.51062 0.27688 0.51110 0.27055 0.51163 0.23550 0.51601 0.23418 0.51485 0.25739 0.50588 0.19150 0.48501 0.19444 0.50440 0.19927 0.50440 0.19919 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 H H -0.081886 -0.263182 -0.257456 -0.432687 -0.381307 -0.342760 -0.293530 0.349107 -0.686032 0.485267 -0.359631 -0.340271 -0.428796 -0.350368 0.245717 -0.669442 0.210571 0.210938 0.194381 0.194000 0.203875 0.203770 0.212506 0.212504 0.218354 0.252869 0.249808 0.227758 0.302620 0.320556 0.296336 0.296411 0.00000 7.36055060e-01 -8.97016391e-02 1.13426906e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8709 -0.2280 0.2883 1.9066 -92.9316 -103.5148 -104.9305 6.5689 -2.7204 0.0380 7.5274 -3.0558 -4.4716 6.5689 -2.7204 0.0380 124.3339 42.6446 -30.4447 47.6900 50.4542 -26.5839 32.9054 11.5262 2.9229 -8.0452 -10565.7616 -753.1799 -334.4562 -772.6542 -15.7916 -577.9630 116.1125 -121.2601 139.3222 -2003.1964 -1837.2399 -178.1030 103.5492 -80.1856 -178.7719 0 -1131.1933822 7.429E-9 3.668E-5 5.5964205,-2.2719269,-3.3244935,4.8838083,-2.0225671,0.0282174 C01 [X(C12H16Cl1N1O2)] 0.7360551 -0.0897016 0.1134269 @ 0.000006602 0.000065971 -0.000039383 0.000086320 0.000005930 -0.000010022 -0.000005315 0.000097323 -0.000028782 0.000073945 0.000075078 -0.000033730 -0.000030164 -0.000031879 0.000015674 0.000000321 0.000031257 -0.000020061 0.000005502 -0.000020055 0.000024694 -0.000117509 -0.000031745 0.000001203 0.000025774 -0.000016435 0.000009816 -0.000067996 -0.000049621 0.000029842 0.000080071 0.000022506 -0.000009691 -0.000024744 0.000025850 -0.000017381 -0.000022705 0.000016729 -0.000013735 0.000081934 0.000020486 0.000000280 -0.000003189 -0.000189919 0.000055626 -0.000047913 -0.000032367 0.000046042 0.000009274 0.000005747 -0.000005397 0.000006210 0.000001000 -0.000004343 0.000001472 -0.000010076 0.000009323 0.000000205 -0.000007955 0.000004647 0.000007550 0.000004099 -0.000000487 0.000004969 0.000000439 -0.000002673 -0.000005062 -0.000004910 -0.000005111 -0.000004848 0.000002281 -0.000000341 -0.000011183 -0.000005153 0.000001548 -0.000016423 -0.000003506 -0.000002526 -0.000018032 -0.000008393 0.000006052 0.000003226 -0.000000636 -0.000005030 -0.000022287 0.000006281 0.000002686 -0.000017296 0.000002564 0.000003868 0.000015401 0.000013683 -0.000001481 0.000005890 0.000015429 -0.000011126 225.5868999999999 AuxInfo=1/0/N:9,6,5,13,14,11,12,7,16,10,8,15,1,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:32ClOO1NCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s6;s4;s8;s8;s10s11;s10s12;s3s4;s1s15;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;s14;s4;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000295958 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.5868999999999 0 1 AuxInfo=1/0/N:9,6,5,13,14,11,12,7,16,10,8,15,1,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:32ClOO1NCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s6;s4;s8;s8;s10s11;s10s12;s3s4;s1s15;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;s14;s4;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24585.inp" -scrdir="/scratch/" chk=000295958-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 000295958 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000206 0.000056 0.065939 0.025297 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.755356e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1091.1443726773 200 460 200 64 64 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:9,6,5,13,14,11,12,7,16,10,8,15,1,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:32ClOO1NCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s6;s4;s8;s8;s10s11;s10s12;s3s4;s1s15;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;s14;s4;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.524916 0.000000 4.082612 6.710577 0.000000 3.033001 5.659873 2.362062 0.000000 10.898663 2.418690 8.692983 7.968050 0.000000 12.092909 3.817349 9.511051 9.097380 1.546687 0.000000 9.546422 1.476202 7.172130 6.564321 1.529862 2.552120 0.000000 7.162702 1.401872 5.372648 4.263208 3.736423 5.003057 2.464799 0.000000 13.444303 4.985156 11.017033 10.485154 2.566957 1.543816 3.928599 6.290155 0.000000 4.401133 4.235251 3.015302 1.428185 6.541786 7.693843 5.151681 2.836455 9.065562 0.000000 6.336362 2.384629 5.411671 3.732271 4.793008 6.196274 3.738983 1.418232 7.352723 2.453858 0.000000 6.809376 2.499440 4.300319 3.778982 4.407380 5.369610 2.905430 1.416785 6.817806 2.449097 2.450213 0.000000 4.933495 3.683354 4.413376 2.435082 6.100172 7.434034 4.906928 2.443558 8.666975 1.422042 1.402951 2.820104 0.000000 5.521894 3.770066 2.941206 2.502556 5.812867 6.770803 4.317067 2.454941 8.228263 1.416691 2.832148 1.412068 2.451199 0.000000 2.915412 6.653727 1.271860 1.373077 8.838104 9.826552 7.362120 5.257518 11.281479 2.520726 4.962980 4.464264 3.752158 3.056295 0.000000 1.903142 8.085936 2.382536 2.485821 10.324163 11.346259 8.864791 6.684107 12.790087 3.866425 6.216669 5.978215 4.890915 4.577169 1.532737 0.000000 11.023976 2.630306 9.047711 8.167370 1.106880 2.187239 2.159348 3.962145 2.804528 6.751721 4.840209 4.793328 6.179816 6.153667 9.107568 10.559481 0.000000 11.046182 2.633125 9.070395 8.188151 1.106903 2.187384 2.159998 3.972226 2.809509 6.769871 4.853934 4.803683 6.197160 6.168514 9.130335 10.584301 1.778288 0.000000 12.120604 4.131231 9.360980 9.111181 2.184181 1.109146 2.787521 5.180030 2.180332 7.739263 6.439296 5.367664 7.601871 6.728426 9.755995 11.280575 3.101247 2.539799 0.000000 12.094783 4.126318 9.331657 9.086639 2.183900 1.109206 2.782333 5.167784 2.179858 7.717747 6.425427 5.352012 7.583430 6.708221 9.728047 11.250759 2.542899 3.101149 1.776431 0.000000 9.532607 2.123246 6.932781 6.535361 2.189168 2.823183 1.110421 2.757359 4.257965 5.170346 4.079523 2.856961 5.106634 4.205986 7.223356 8.735612 3.093429 2.522299 2.601322 3.152070 0.000000 9.509485 2.122889 6.904645 6.511838 2.188897 2.820894 1.110462 2.746057 4.252702 5.149250 4.066524 2.841905 5.088723 4.186389 7.196635 8.707642 2.522504 3.093781 3.156691 2.593140 1.803920 0.000000 13.614995 5.138538 11.362024 10.702378 2.831417 2.197850 4.253849 6.480071 1.106088 9.279978 7.441914 7.124748 8.785456 8.528707 11.559355 13.049479 3.164163 2.622095 2.546066 3.106580 4.476097 4.816967 0.000000 13.590915 5.133915 11.336473 10.680356 2.830737 2.197201 4.249551 6.469407 1.106027 9.260961 7.429199 7.111814 8.768651 8.511560 11.534493 13.022430 2.615967 3.171441 3.106415 2.544294 4.817808 4.464993 1.785822 0.000000 14.292441 5.933807 11.657942 11.299092 3.531628 2.201892 4.747357 7.180428 1.105146 9.894594 8.316863 7.565696 9.594984 8.961666 12.015213 13.538407 3.821218 3.824920 2.525572 2.525309 4.949996 4.944630 1.787136 1.787215 0.000000 6.958095 2.565734 6.452356 4.614572 4.783367 6.287984 4.038986 2.168120 7.264201 3.452448 1.093864 3.433965 2.180686 3.925852 5.911958 7.068303 4.684249 4.696389 6.634030 6.623290 4.512884 4.503622 7.256542 7.246257 8.294418 0.000000 7.682208 2.791307 4.714094 4.658339 4.119913 4.799730 2.600674 2.191120 6.316214 3.430729 3.449475 1.093815 3.913780 2.160431 5.130923 6.663660 4.641651 4.646982 4.691164 4.678416 2.361517 2.352392 6.711970 6.701801 6.946707 4.346323 0.000000 4.484742 4.548277 4.919803 2.646735 6.956137 8.354769 5.867953 3.434902 9.512851 2.187962 2.164149 3.917409 1.097315 3.447071 4.017605 4.865569 6.954164 6.972665 8.562722 8.543913 6.109341 6.091441 9.575748 9.558180 10.480874 2.508475 5.011094 0.000000 5.563674 4.671803 2.224021 2.747132 6.505882 7.287560 4.978048 3.446691 8.796307 2.172882 3.923804 2.180260 3.439130 1.091682 2.771595 4.282257 6.913720 6.928236 7.150811 7.129369 4.737492 4.717850 9.156382 9.138303 9.435903 5.017532 2.490333 4.347677 0.000000 2.392949 6.133392 3.225283 1.027006 8.514883 9.739428 7.188052 4.778965 11.067251 2.097649 3.962444 4.546629 2.562257 3.393043 2.036060 2.556755 8.642145 8.662960 9.804677 9.780992 7.226429 7.204231 11.231886 11.210180 11.934201 4.664566 5.507083 2.323786 3.758062 0.000000 2.443130 8.649199 2.697973 3.195332 10.836903 11.810036 9.367870 7.259220 13.266500 4.502983 6.852584 6.490096 5.558722 5.098042 2.165733 1.099778 11.018339 11.188863 11.787091 11.618726 9.297109 9.090598 13.603201 13.455613 13.985741 7.716464 7.108709 5.558006 4.702493 3.306405 0.000000 2.443237 8.659328 2.692555 3.200792 10.851538 11.824883 9.377641 7.267584 13.285965 4.509014 6.864342 6.492962 5.570205 5.098523 2.165380 1.099696 11.178943 11.060719 11.663301 11.768621 9.127995 9.275327 13.505431 13.595785 14.005001 7.730897 7.108359 5.572528 4.696417 3.314924 1.804582 0.000000 C12H16ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:9,6,5,13,14,11,12,7,16,10,8,15,1,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:32ClOO1NCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s6;s4;s8;s8;s10s11;s10s12;s3s4;s1s15;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;s14;s4;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8161704 0.1210196 0.1138755 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= 8778 NPrTT= 43748 LenC2= 7115 LenP2D= 22767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.29D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 184 184 184 184 184 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1130.86872108960 -1130.52596244834 0.342758641253 -1130.97212530531 -0.446162856971 -1131.14319454951 -0.171069244192 -1131.17851926983 -0.035324720320 -1131.19196765017 -0.013448380344 -1131.19320930051 -0.001241650345 -1131.19335201797 -0.000142717451 -1131.19338570001 -0.000033682042 -1131.19339263483 -0.000006934818 -1131.19336589909 0.000026735732 -1131.19336440740 0.000001491691 -1131.19336636238 -0.000001954981 -1131.19336631901 0.000000043371 -1131.19336641013 -0.000000091121 -1131.19336641307 -0.000000002940 -1131.19336641323 -0.000000000157 -1131.19336641322 0.000000000006 -1131.19336641321 0.000000000010 -1131.19336641 19 1.126560239948e+03 -4.839470778199e+03 1.490572799161e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084831. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 4.34D+02 1.52D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 1.38D+02 3.41D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 9.45D-01 1.15D-01. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 6.27D-04 3.58D-03. 63 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 1.76D-07 4.05D-05. 12 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 1.18D-11 3.38D-07. 2 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 1.67D-15 8.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 461 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.428 4.222 153.504 0.395 -0.194 82.915 377.407 12.564 340.852 1.052 -0.597 130.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1517.600S 2018-04-18T01:13:11.000+02:00 -100.71000 -18.79084 -18.75330 -14.05445 -10.02271 -9.97567 -9.96589 -9.95634 -9.95472 -9.91807 -9.91064 -9.91033 -9.90835 -9.90146 -9.89892 -9.88725 -9.18861 -7.01406 -7.00138 -7.00025 -0.96700 -0.96564 -0.87642 -0.78943 -0.77434 -0.72996 -0.69222 -0.68732 -0.66404 -0.64459 -0.58848 -0.58424 -0.55007 -0.52984 -0.52159 -0.49980 -0.47639 -0.44439 -0.44178 -0.44060 -0.42111 -0.40410 -0.39524 -0.38977 -0.38378 -0.37860 -0.37380 -0.36481 -0.35902 -0.34794 -0.34433 -0.32651 -0.32170 -0.30558 -0.29796 -0.29649 -0.28718 -0.28660 -0.28041 -0.27184 -0.24820 -0.23358 -0.22067 -0.18466 -0.05602 -0.04945 -0.04417 -0.00209 0.04759 0.06740 0.07567 0.08291 0.08448 0.10192 0.10437 0.12386 0.12954 0.13201 0.14032 0.14577 0.15342 0.15848 0.16425 0.16957 0.17244 0.17311 0.17800 0.18003 0.18768 0.19333 0.21423 0.22160 0.23285 0.23788 0.24736 0.25262 0.25690 0.26312 0.27204 0.28444 0.28516 0.28744 0.28981 0.30042 0.30297 0.31201 0.31604 0.32389 0.33496 0.33857 0.34945 0.35388 0.36812 0.36831 0.37616 0.38998 0.39147 0.40011 0.41277 0.43048 0.43564 0.43982 0.44034 0.46376 0.46586 0.47540 0.48666 0.50592 0.50853 0.51598 0.55415 0.57315 0.59633 0.59799 0.61686 0.62988 0.64602 0.65877 0.68756 0.70643 0.72373 0.74455 0.77458 0.79788 0.82272 0.83054 0.83898 0.85866 0.87166 0.89204 0.91527 0.92682 0.93185 0.94379 0.96017 0.96643 0.98440 1.00419 1.01720 1.03115 1.05061 1.06321 1.07523 1.09145 1.10100 1.11499 1.12829 1.14279 1.15805 1.18868 1.21185 1.23989 1.24501 1.29463 1.36395 1.39927 1.42269 1.48027 1.67086 1.81156 5.87896 5.89963 5.91580 8.68423 22.28278 22.38890 22.48614 22.53626 22.56305 22.56949 22.57348 22.62124 22.63546 22.66287 22.71200 22.77482 31.48701 41.53221 41.56747 217.56308 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 H H -0.081853 -0.263258 -0.257377 -0.432557 -0.381237 -0.342718 -0.293478 0.349262 -0.686092 0.485276 -0.359669 -0.340295 -0.428860 -0.350276 0.245444 -0.669469 0.210558 0.210921 0.194373 0.193989 0.203855 0.203749 0.212516 0.212518 0.218366 0.252872 0.249803 0.227774 0.302572 0.320532 0.296344 0.296414 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 -0.081853 -0.263258 -0.257377 -0.112025 0.040242 0.045644 0.114126 0.349262 -0.042693 0.485276 -0.106797 -0.090492 -0.201086 -0.047704 0.245444 -0.076711 0.00000 -7.23302283e-01 -1.98518922e-01 8.63762978e-03 2.59427618e+02 4.22202494e+00 1.53503983e+02 3.94860021e-01 -1.93931982e-01 8.29148663e+01 -27.1616 -3.8284 -3.2366 0.0013 0.0015 0.0016 15.8576 33.6859 47.8531 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.3688 31.2675 47.2760 48.8233 70.0273 80.6625 99.4228 109.4547 144.4932 150.7017 193.3491 230.1507 240.7484 246.2695 339.2563 366.2866 372.3822 404.1635 415.3808 447.8194 510.2204 518.7511 566.9365 621.0215 629.4618 674.8936 718.8354 731.7166 740.0428 779.8288 809.5739 821.8547 840.3002 848.7049 902.5687 904.0962 937.7129 942.1493 945.8039 969.2391 972.7931 1000.5739 1041.3939 1084.0171 1121.0414 1126.4742 1146.5548 1146.9196 1181.3294 1212.6853 1213.2549 1225.5241 1254.1257 1266.3562 1271.4584 1279.9067 1282.8058 1311.7367 1343.9409 1373.8879 1384.6853 1392.9420 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