Gaussian 09 GINC-KIMIK2028 CBGUSER 000295177 EM64L-G09RevD.01 16-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 291.6250999999998 0 1 AuxInfo=1/0/N:21,19,18,17,15,9,10,11,12,20,7,8,14,13,16,1,5,6,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:34ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5;s2;s7;s7;s8s9;s8s10;s6;s1s13;s13;s2s3s6;s14;s15;s17s18;s4s5;s20;s9;s10;s11;s12;s5;s6;s15;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9619.inp" -scrdir="/scratch/" chk=000295177.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 000295177 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 16 16 16 14 14 12 12 12 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 17 17 18 18 19 20 21 21 21 14 8 16 16 20 7 20 26 13 16 27 9 10 11 12 11 22 12 23 24 25 14 15 17 18 28 19 29 19 30 31 21 32 33 34 1.7229 1.407 1.3968 1.2073 1.2138 1.4311 1.4144 1.0215 1.4268 1.3991 1.0294 1.4102 1.4111 1.403 1.3956 1.391 1.0979 1.395 1.0886 1.0896 1.0932 1.4126 1.408 1.3959 1.3945 1.0968 1.3964 1.0916 1.3995 1.0913 1.0887 1.5034 1.098 1.1042 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 20 13 13 16 5 5 9 2 2 11 7 7 11 7 7 12 8 8 9 8 8 10 6 6 14 1 1 13 13 13 18 2 2 3 14 14 19 15 15 19 17 17 18 4 4 5 20 20 20 32 32 33 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 16 20 26 26 16 27 27 9 10 10 11 12 12 11 22 22 12 23 23 9 24 24 10 25 25 14 15 15 13 17 17 18 28 28 3 6 6 19 29 29 19 30 30 18 31 31 5 21 21 32 33 34 33 34 34 120.8758 126.0787 115.4024 118.5188 124.1334 118.59 117.2728 122.3025 117.3488 120.3486 112.4558 124.6715 122.7878 119.826 120.331 119.8428 120.2085 120.8039 118.9875 118.6246 120.1508 121.2237 118.2024 121.1276 120.6643 119.2293 122.1399 118.6306 120.7032 118.196 121.1008 119.9981 120.2116 119.7902 125.197 105.063 129.7384 119.6241 119.8573 120.5186 120.8346 119.3206 119.8448 119.8118 119.9746 120.2136 122.5469 123.8697 113.5834 112.6644 109.5939 112.6677 106.6986 108.1723 106.7041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 16 16 8 8 20 20 26 26 7 7 26 26 16 16 27 27 13 13 27 27 5 5 10 10 5 5 9 9 2 2 12 12 2 2 11 11 7 7 22 22 7 7 23 23 6 6 15 15 6 6 14 14 1 1 13 13 13 13 28 28 14 14 29 29 15 15 30 30 4 4 4 5 5 5 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 8 8 16 16 7 7 7 7 20 20 20 20 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 11 12 3 6 9 10 9 10 4 21 4 21 14 15 14 15 2 3 2 3 11 22 11 22 12 23 12 23 9 24 9 24 10 25 10 25 8 24 8 24 8 25 8 25 1 17 1 17 18 28 18 28 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 32 33 34 32 33 34 -155.1554 28.1251 -4.0248 176.395 -0.3287 179.7567 179.5558 -0.3589 -0.0844 179.9402 -179.9657 0.0589 -178.3016 1.8696 0.9614 -178.8674 178.9896 -0.5642 -0.2824 -179.8362 -179.7763 0.0386 0.1359 179.9507 -179.884 0.1552 0.1996 -179.7613 -176.2733 3.3837 0.5175 -179.8255 176.206 -4.658 -0.1872 178.9487 -0.4796 179.8673 179.7046 0.0515 -0.1737 -179.3139 179.7878 0.6477 0.1978 -179.8068 -179.9673 0.028 179.8288 -0.1352 -0.001 -179.965 179.958 -0.0277 -0.0375 179.9768 -0.0165 -179.9908 179.9477 -0.0267 0.0196 -179.99 -179.9947 -0.0043 0.0072 -179.9832 179.9814 -0.0089 118.6743 0.0434 -118.5966 -61.3506 -179.9816 61.3785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62607 LenC2= 9413 LenP2D= 29760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.03D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00711 0.01037 0.01284 0.01383 0.01471 0.01492 0.01508 0.01690 0.01754 0.01779 0.01954 0.01974 0.02018 0.02035 0.02051 0.02061 0.02076 0.02095 0.02107 0.02113 0.02113 0.02124 0.02134 0.02139 0.02144 0.02155 0.03165 0.06310 0.07113 0.07494 0.12258 0.14709 0.14996 0.15962 0.16000 0.16000 0.16000 0.16002 0.16004 0.16013 0.16019 0.16144 0.16257 0.16908 0.20315 0.21958 0.22066 0.22715 0.22881 0.23066 0.23282 0.24240 0.24643 0.24977 0.24996 0.25099 0.26273 0.27315 0.30478 0.31929 0.33038 0.33732 0.33847 0.33917 0.34173 0.34253 0.34592 0.34658 0.34877 0.34922 0.34978 0.35795 0.36954 0.40084 0.40913 0.41077 0.41309 0.41643 0.42420 0.43037 0.43471 0.43961 0.44094 0.44709 0.45056 0.45540 0.45673 0.45986 0.46455 0.47104 0.49547 0.53316 0.73702 0.88391 1.05304 RFO step: Lambda=-1.18658037D-08. 1 2 0.00065400 0.00000033 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 D71 D72 D73 D74 3.47199 2.69753 2.67179 2.36825 2.39138 2.69197 2.64283 1.93322 2.67049 2.61791 1.93726 2.68699 2.68227 2.66701 2.67183 2.65898 2.06130 2.66258 2.07451 2.06746 2.05973 2.68719 2.68807 2.65092 2.66389 2.06316 2.67214 2.06665 2.67042 2.06925 2.06793 2.89077 2.08999 2.07721 2.08995 2.17045 2.24749 2.01065 2.02504 2.22183 2.03945 2.02190 2.14925 2.05354 2.08040 1.98116 2.19431 2.10769 2.08467 2.08557 2.11295 2.12193 2.09224 2.06901 2.10520 2.07687 2.10111 2.06647 2.10822 2.10849 2.07429 2.15706 2.05183 2.07554 2.06829 2.13935 2.09851 2.06916 2.11552 2.20630 1.84771 2.22917 2.07831 2.09120 2.11367 2.11356 2.07611 2.09351 2.08480 2.08921 2.10918 2.15751 2.14248 1.98320 1.94282 1.89377 1.94480 1.89682 1.88726 1.89739 3.11297 -0.03514 -0.00902 3.13257 0.00074 -3.14018 3.13956 -0.00136 -0.00232 3.13768 -3.14112 -0.00112 3.13563 -0.00562 -0.00331 3.13863 -3.13892 0.00267 0.00005 -3.14155 -3.14000 0.00112 0.00092 -3.14115 3.13998 -0.00191 -0.00098 3.14033 3.13498 -0.00568 -0.00046 -3.14112 -3.13423 0.00990 0.00041 -3.13864 -0.00022 3.14043 -3.14132 -0.00068 0.00031 3.13937 -3.14100 -0.00194 0.00050 -3.14070 -3.14142 0.00057 3.14100 0.00007 -0.00025 -3.14119 3.14154 -0.00028 -0.00045 3.14091 -0.00017 3.14155 3.14074 -0.00072 0.00000 -3.14152 -3.14136 0.00031 0.00030 -3.14137 -3.14142 0.00010 2.07354 -0.01294 -2.10133 -1.06648 3.13023 1.04184 -0.00001 0.00000 0.00003 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 -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 0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -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 0.00000 0.00000 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0.00000 0.00000 -0.00001 -0.00001 0.00003 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 0.00000 0.00001 0.00000 0.00000 0.00074 0.00090 -0.00001 0.00002 0.00006 0.00005 0.00005 0.00004 -0.00001 0.00003 0.00000 0.00004 0.00016 0.00016 0.00010 0.00010 -0.00007 -0.00005 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00014 0.00014 -0.00001 -0.00001 -0.00016 -0.00023 0.00001 -0.00006 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00001 0.00006 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00008 0.00008 0.00005 0.00005 0.00005 0.00003 -0.00002 0.00004 0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 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0.00003 0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00001 0.00003 0.00028 0.00026 0.00024 0.00022 0.00019 0.00018 0.00000 -0.00003 0.00011 0.00003 0.00006 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00005 0.00004 0.00003 -0.00006 0.00002 0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00005 -0.00002 -0.00001 0.00003 -0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00002 -0.00006 0.00004 0.00001 0.00003 0.00115 0.00135 -0.00041 -0.00037 0.00006 0.00003 0.00004 0.00002 -0.00003 0.00007 -0.00001 0.00009 0.00007 0.00012 0.00000 0.00004 -0.00022 -0.00018 -0.00015 -0.00010 -0.00002 -0.00004 0.00001 -0.00001 0.00004 0.00002 0.00001 0.00000 0.00013 0.00015 -0.00005 -0.00003 -0.00014 -0.00021 0.00007 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00005 0.00002 -0.00003 0.00004 0.00003 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00037 0.00034 0.00032 0.00027 0.00024 0.00022 3.47199 2.69750 2.67190 2.36828 2.39144 2.69196 2.64282 1.93322 2.67050 2.61787 1.93727 2.68700 2.68225 2.66702 2.67184 2.65895 2.06130 2.66257 2.07451 2.06747 2.05973 2.68718 2.68805 2.65091 2.66388 2.06316 2.67212 2.06666 2.67042 2.06925 2.06792 2.89078 2.08999 2.07720 2.08994 2.17044 2.24754 2.01065 2.02500 2.22187 2.03948 2.02184 2.14927 2.05354 2.08038 1.98113 2.19436 2.10767 2.08467 2.08557 2.11295 2.12195 2.09225 2.06898 2.10522 2.07685 2.10111 2.06647 2.10818 2.10854 2.07427 2.15705 2.05186 2.07553 2.06834 2.13931 2.09851 2.06915 2.11553 2.20628 1.84768 2.22923 2.07833 2.09118 2.11368 2.11354 2.07612 2.09352 2.08481 2.08919 2.10918 2.15752 2.14246 1.98320 1.94277 1.89379 1.94474 1.89685 1.88727 1.89742 3.11412 -0.03379 -0.00943 3.13220 0.00080 -3.14015 3.13961 -0.00135 -0.00235 3.13775 -3.14114 -0.00103 3.13571 -0.00550 -0.00331 3.13867 -3.13914 0.00249 -0.00010 3.14153 -3.14002 0.00107 0.00092 -3.14116 3.14002 -0.00188 -0.00097 3.14032 3.13511 -0.00553 -0.00051 -3.14115 -3.13437 0.00969 0.00048 -3.13864 -0.00020 3.14042 -3.14129 -0.00066 0.00026 3.13939 -3.14103 -0.00191 0.00053 -3.14066 -3.14143 0.00056 3.14098 0.00004 -0.00023 -3.14116 3.14153 -0.00029 -0.00046 3.14090 -0.00020 3.14154 3.14072 -0.00073 0.00002 -3.14153 -3.14135 0.00029 0.00031 -3.14133 -3.14143 0.00012 2.07391 -0.01260 -2.10101 -1.06620 3.13047 1.04206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.002460 0.000654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.504066e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 17 17 18 18 19 20 21 21 21 14 8 16 16 20 7 20 26 13 16 27 9 10 11 12 11 22 12 23 24 25 14 15 17 18 28 19 29 19 30 31 21 32 33 34 1.8373 1.4275 1.4139 1.2532 1.2655 1.4245 1.3985 1.023 1.4132 1.3853 1.0252 1.4219 1.4194 1.4113 1.4139 1.4071 1.0908 1.409 1.0978 1.0941 1.09 1.422 1.4225 1.4028 1.4097 1.0918 1.414 1.0936 1.4131 1.095 1.0943 1.5297 1.106 1.0992 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 7 20 13 13 16 5 5 9 2 2 11 7 7 11 7 7 12 8 8 9 8 8 10 6 6 14 1 1 13 13 13 18 2 2 3 14 14 19 15 15 19 17 17 18 4 4 5 20 20 20 32 32 33 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 16 20 26 26 16 27 27 9 10 10 11 12 12 11 22 22 12 23 23 9 24 24 10 25 25 14 15 15 13 17 17 18 28 28 3 6 6 19 29 29 19 30 30 18 31 31 5 21 21 32 33 34 33 34 34 124.3575 128.7718 115.2017 116.0263 127.3015 116.8521 115.8463 123.1429 117.6591 119.198 113.5122 125.7248 120.762 119.4428 119.4941 121.0631 121.5777 119.8767 118.5455 120.6193 118.9957 120.385 118.4002 120.7921 120.8076 118.8482 123.5905 117.5614 118.9198 118.5042 122.5759 120.2359 118.554 121.2101 126.4115 105.8662 127.7223 119.0786 119.8171 121.1044 121.0979 118.9526 119.9495 119.4503 119.7029 120.8468 123.616 122.7551 113.6288 111.3153 108.5048 111.4288 108.6796 108.1321 108.7122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D70 D71 D72 D73 16 16 8 8 20 20 26 26 7 7 26 26 16 16 27 27 13 13 27 27 5 5 10 10 5 5 9 9 2 2 12 12 2 2 11 11 7 7 22 22 7 7 23 23 6 6 15 15 6 6 14 14 1 1 13 13 13 13 28 28 14 14 29 29 15 15 30 30 4 4 4 5 5 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 8 8 16 16 7 7 7 7 20 20 20 20 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 11 12 3 6 9 10 9 10 4 21 4 21 14 15 14 15 2 3 2 3 11 22 11 22 12 23 12 23 9 24 9 24 10 25 10 25 8 24 8 24 8 25 8 25 1 17 1 17 18 28 18 28 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 32 33 34 32 33 178.3599 -2.0134 -0.5168 179.4829 0.0426 -179.9192 179.8838 -0.0781 -0.1331 179.7757 -179.9731 -0.0643 179.6585 -0.3218 -0.1897 179.83 -179.8469 0.1527 0.0026 180.0022 -179.9086 0.0639 0.0526 -179.9748 179.9074 -0.1092 -0.0561 179.9274 179.6211 -0.3256 -0.0262 -179.9729 -179.5781 0.5673 0.0235 -179.831 -0.0126 179.9334 -179.9847 -0.0387 0.0179 179.8724 -179.9658 -0.1113 0.0285 -179.9488 -179.99 0.0326 179.9661 0.0037 -0.0145 -179.9768 179.997 -0.0163 -0.0256 179.9611 -0.0099 179.9975 179.9514 -0.0412 0.0 -179.9956 -179.9866 0.0178 0.0175 -179.987 -179.9901 0.0055 118.8052 -0.7413 -120.3971 -61.1046 179.3489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 291.6250999999998 AuxInfo=1/0/N:21,19,18,17,15,9,10,11,12,20,7,8,14,13,16,1,5,6,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:34ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5;s2;s7;s7;s8s9;s8s10;s6;s1s13;s13;s2s3s6;s14;s15;s17s18;s4s5;s20;s9;s10;s11;s12;s5;s6;s15;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.796698 0.000000 5.321067 2.313533 0.000000 10.816960 6.416164 7.808684 0.000000 10.349724 5.595334 6.427957 2.306729 0.000000 2.998320 2.219087 2.361067 8.606083 7.744077 0.000000 8.924188 4.164424 5.115045 2.913245 1.431149 6.319079 0.000000 6.197766 1.406976 2.824385 5.174077 4.194693 3.564071 2.764549 0.000000 8.149693 3.625677 5.127668 2.793162 2.488764 5.820771 1.410217 2.402739 0.000000 8.487206 3.720422 4.112512 4.305681 2.427944 5.679918 1.411096 2.394518 2.447609 0.000000 6.760801 2.335822 4.146070 4.126052 3.749358 4.496937 2.423798 1.403017 1.390981 2.815039 0.000000 7.163082 2.482158 2.790940 5.278112 3.716161 4.311616 2.432727 1.395552 2.825548 1.395016 2.456956 0.000000 2.729313 3.600980 2.982250 9.972726 9.002103 1.426801 7.593839 4.880503 7.186630 6.827143 5.887317 5.439899 0.000000 1.722944 4.643536 4.380679 10.990250 10.193321 2.449361 8.768187 6.010794 8.222889 8.097136 6.866760 6.713255 1.412554 0.000000 4.023182 4.309241 2.857092 10.485789 9.260923 2.481038 7.913154 5.373973 7.730847 6.961015 6.545067 5.610874 1.407969 2.425619 0.000000 4.384189 1.396797 1.207257 7.585141 6.507748 1.399121 5.104873 2.438787 4.805163 4.350386 3.607443 2.973275 2.496718 3.759541 2.961344 0.000000 2.681380 5.955430 5.350122 12.320947 11.438441 3.737129 10.024084 7.288502 9.545809 9.268645 8.205836 7.878562 2.445582 1.395900 2.808535 4.939366 0.000000 4.504810 5.691560 4.188390 11.869942 10.613465 3.746971 9.282188 6.767574 9.121165 8.291585 7.933366 6.959191 2.426966 2.782189 1.394465 4.354618 2.419048 0.000000 3.984619 6.395274 5.271836 12.724028 11.628693 4.242146 10.253712 7.614011 9.946929 9.354469 8.675074 7.984799 2.815806 2.413618 2.429775 5.178420 1.396410 1.399522 0.000000 11.160054 6.535507 7.627434 1.213812 1.414369 8.729629 2.536273 5.183808 3.018073 3.771572 4.407372 4.961830 10.046329 11.164538 10.414209 7.580677 12.454618 11.784082 12.737953 0.000000 12.620976 7.941957 8.854493 2.401607 2.441774 10.120725 3.820453 6.561952 4.501077 4.845167 5.883565 6.157562 11.405213 12.566015 11.685020 8.918613 13.832516 13.035427 14.048965 1.503439 0.000000 8.755677 4.493377 6.148968 2.073375 2.741995 6.646059 2.181253 3.402718 1.097907 3.443610 2.158734 3.923448 8.035653 8.985787 8.666321 5.741126 10.333682 10.052888 10.815815 2.713582 4.203233 0.000000 9.295872 4.616685 4.584007 4.838274 2.647467 6.412869 2.179320 3.380618 3.437900 1.088571 3.903595 2.145441 7.444662 8.767612 7.403326 5.042422 9.862158 8.669709 9.818577 4.061544 4.843476 4.348593 0.000000 6.277996 2.514221 4.616812 4.575613 4.649630 4.420855 3.421361 2.165976 2.166439 3.904345 1.089621 3.434770 5.824996 6.623774 6.672228 3.841691 7.994442 8.028668 8.616306 5.091266 6.593701 2.502246 4.992845 0.000000 7.040811 2.771205 2.200690 6.320472 4.594013 4.104132 3.428358 2.172535 3.918618 2.167175 3.445986 1.093182 5.020223 6.360577 4.968362 2.743975 7.410672 6.252875 7.364315 5.913961 7.009901 5.016523 2.480141 4.332684 0.000000 10.891123 6.098042 6.611662 3.196532 1.021509 8.164702 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7.358148 9.641510 9.427789 8.266834 8.021989 2.477498 1.402806 2.836565 4.977040 0.000000 4.627864 5.786143 4.297011 12.285003 10.920998 3.772099 9.580893 6.949361 9.390777 8.562671 8.150015 7.184893 2.455620 2.790606 1.409669 4.446930 2.441587 0.000000 4.114225 6.462568 5.377062 13.060249 11.879031 4.267803 10.497781 7.754942 10.147388 9.591287 8.829210 8.188400 2.855914 2.428060 2.458024 5.255616 1.414036 1.413128 0.000000 11.092054 6.648437 7.883378 1.265461 1.398527 8.874290 2.545650 5.270914 3.079337 3.777292 4.481853 5.002468 10.218525 11.277648 10.718566 7.754939 12.618962 12.121272 13.010502 0.000000 12.576885 8.058663 9.087489 2.456869 2.451715 10.264789 3.839570 6.651852 4.581657 4.844687 5.972469 6.188864 11.577472 12.688605 11.982437 9.085405 14.008288 13.371300 14.327820 1.529729 0.000000 8.574850 4.554431 6.399162 2.197744 2.748550 6.744971 2.176881 3.441962 1.090792 3.437889 2.180265 3.941906 8.151797 9.020206 8.921739 5.882673 10.408923 10.323659 11.006469 2.789308 4.310817 0.000000 9.339034 4.678414 4.705636 4.900832 2.645731 6.504352 2.184536 3.415684 3.447421 1.097785 3.903765 2.160696 7.581620 8.895608 7.637037 5.138597 10.054044 8.954228 10.081475 4.041576 4.801764 4.347636 0.000000 6.057611 2.535704 4.825081 4.721038 4.671728 4.490082 3.440001 2.164655 2.175797 3.899874 1.094053 3.437763 5.897573 6.613184 6.865926 3.948110 8.014228 8.223164 8.737291 5.176574 6.701877 2.523298 4.997587 0.000000 7.140130 2.814173 2.214592 6.433434 4.611427 4.178953 3.456790 2.182859 3.941107 2.178603 3.445938 1.089962 5.137341 6.491773 5.146416 2.794682 7.595940 6.475335 7.589533 5.938642 7.015960 5.031865 2.491954 4.337950 0.000000 10.852923 6.164673 6.791548 3.222648 1.023017 8.260572 2.077720 4.743043 3.381547 2.540761 4.520761 3.947970 9.482433 10.700314 9.726272 6.976666 11.953063 11.086794 12.131495 2.063490 2.507346 3.752349 2.303491 5.500983 4.634189 0.000000 2.461198 2.261495 3.227678 8.608192 7.899308 1.025155 6.476502 3.681762 5.752013 6.025810 4.351356 4.719726 2.087273 2.583597 3.391275 2.051434 3.984577 4.542811 4.789989 8.798883 10.249748 6.450948 6.879860 4.029890 4.736040 8.423966 0.000000 4.982685 4.151836 2.211687 10.362355 8.846278 2.734877 7.549961 5.083659 7.522824 6.450762 6.401169 5.105818 2.167956 3.420307 1.091777 2.738149 3.928298 2.184981 3.451737 10.095036 11.286947 8.522618 6.786099 6.685825 4.323129 8.953010 3.745510 0.000000 2.900819 6.788239 6.454661 13.267918 12.447943 4.606320 11.026173 8.201508 10.402567 10.357385 9.007319 8.960179 3.459236 2.165531 3.930025 5.910223 1.093623 3.441611 2.189353 13.425686 14.846674 11.106879 11.029980 8.649564 8.595813 12.864126 4.659745 5.021690 0.000000 5.722859 6.510081 4.716913 12.859464 11.342849 4.657328 10.054980 7.555913 10.002752 8.935318 8.832377 7.605982 3.440637 3.885588 2.163482 5.116648 3.435406 1.095002 2.177377 12.599746 13.777962 10.981558 9.203626 9.008617 6.782536 11.415323 5.507633 2.505597 4.352062 0.000000 4.968417 7.555207 6.391400 14.150620 12.941797 5.361940 11.568130 8.839140 11.237986 10.632748 9.922926 9.235286 3.950213 3.420005 3.451138 6.334272 2.174961 2.186373 1.094301 14.087518 15.392413 12.100503 11.085953 9.827683 8.596366 13.170211 5.863772 4.360294 2.521268 2.520907 0.000000 12.889296 8.327830 9.202698 3.177502 2.763865 10.495854 4.134919 6.917396 5.013423 4.969161 6.357706 6.334438 11.773865 12.921428 12.109480 9.281500 14.215909 13.481057 14.478246 2.189340 1.105973 4.858347 4.785178 7.143850 7.082762 2.570566 10.536377 11.374757 15.079027 13.841698 15.529499 0.000000 13.185216 8.793293 9.992438 2.563408 3.368772 11.021182 4.670687 7.419320 5.180052 5.800624 6.586988 7.096962 12.366926 13.419616 12.851592 9.900664 14.765073 14.250930 15.156031 2.148417 1.099211 4.694786 5.848956 7.191801 7.979216 3.575997 10.925850 12.201691 15.563536 14.702573 16.231333 1.791691 0.000000 12.909163 8.329039 9.182513 3.187094 2.755342 10.496690 4.129838 6.915462 5.015325 4.959267 6.359797 6.327267 11.772075 12.928058 12.096894 9.274060 14.220614 13.468234 14.473825 2.190749 1.105951 4.864616 4.769481 7.149249 7.072738 2.553550 10.546071 11.354094 15.089197 13.821832 15.524348 1.790982 1.792039 0.000000 0.9354677 0.0839966 0.0771184 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62607 LenC2= 9327 LenP2D= 29414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.19D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1372.95104387260 -1372.80661794006 0.144425932544 -1373.25273037609 -0.446112436030 -1373.32476345761 -0.072033081522 -1373.40718399350 -0.082420535888 -1373.41161900194 -0.004435008439 -1373.41238536295 -0.000766361016 -1373.41243170641 -0.000046343460 -1373.41246181738 -0.000030110962 -1373.41259916707 -0.000137349690 -1373.41259914855 0.000000018512 -1373.41259945617 -0.000000307621 -1373.41259959390 -0.000000137727 -1373.41259962369 -0.000000029788 -1373.41259962546 -0.000000001770 -1373.41259962558 -0.000000000116 -1373.41259962561 -0.000000000037 -1373.41259963 17 1.368758028693e+03 -6.427705781030e+03 2.084063570059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17162175e-01 -3.96361138e-01 1.15879793e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 8 8 8 7 7 6 6 6 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 -0.009582674 0.034186643 -0.034711801 0.003363480 0.005934750 -0.005924535 -0.000735464 -0.045218335 0.047365159 0.004390331 0.025592127 -0.068171385 0.002001549 0.002219059 -0.005891300 0.005853407 -0.006744207 0.007157352 -0.016464815 -0.003452174 0.007017616 0.003528801 0.005747072 -0.012240493 -0.011104145 0.004621824 -0.015183533 -0.003663288 0.000024685 -0.001182714 0.001474934 -0.000889263 0.004372864 0.005770744 -0.002872568 0.012449495 -0.016214880 0.006451689 -0.005092645 0.005814712 -0.023886276 0.024104413 -0.008765502 -0.007876446 0.008781336 0.017989034 0.045574058 -0.049818185 0.006569666 0.002520074 -0.003229267 0.003361079 -0.006373551 0.006501091 0.010185045 -0.004492816 0.003767634 0.005058358 -0.024017523 0.065254913 -0.019155626 -0.000624821 -0.000787234 0.002759596 -0.002010289 0.005746235 -0.002863981 -0.001771715 0.004560407 0.001710393 0.000817508 -0.001380607 -0.002540120 0.001076480 -0.001959113 -0.002502943 0.000030066 -0.000228723 -0.000238284 -0.004009420 0.004189984 0.002305244 0.003062857 -0.003497268 0.000865598 0.001262838 -0.001347366 0.000096687 -0.001774579 0.001815511 0.004081807 -0.000773605 0.000408305 0.001833918 -0.004861222 0.002485084 0.003305627 0.000328005 -0.000448434 0.001511712 0.002199073 0.005117207 0.068171385 0.015925614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1373.43056756712 -1373.43061194114 -0.000044374024 -1373.43061204289 -0.000000101747 -1373.43061204280 0.000000000088 -1373.43061215108 -0.000000108283 -1373.43061215221 -0.000000001131 -1373.43061215223 -0.000000000014 -1373.43061215228 -0.000000000053 -1373.43061215 8 1.367779217624e+03 -6.381644735552e+03 2.061514786297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.03901 0.18402 0.11763 1.17441 0.81413 0.75566 0.53291 0.91096 0.80213 0.89253 -0.03185 0.21441 0.15597 1.17440 0.81419 0.75469 0.52733 0.94126 0.80271 0.86485 0.13576 0.17832 0.04892 1.17458 0.81419 0.79365 0.24687 0.88481 0.76621 0.81717 0.07980 0.13001 0.08211 1.17419 0.81430 0.72477 0.72613 0.88146 0.92871 0.92894 0.17435 0.21726 0.22893 0.50452 0.18195 0.51501 0.26506 0.51148 0.23234 0.50607 0.19197 0.49794 0.19230 0.47978 0.17807 0.50550 0.19056 0.51122 0.23241 0.51470 0.25185 0.51441 0.24860 0.50499 0.25749 0.50481 0.22534 0.50512 0.25835 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O O O N N C C C 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 -0.064913 -0.330737 -0.262334 -0.257835 -0.440403 -0.447880 0.493403 0.376937 -0.323242 -0.443240 -0.415906 -0.285101 0.587167 -0.359438 -0.319317 0.242844 -0.216000 -0.221253 -0.242420 0.210590 -0.799057 0.313527 0.219927 0.256172 0.301958 0.309765 0.342154 0.303932 0.256365 0.233451 0.236996 0.237518 0.269843 0.236529 0.00000 3.14840905e-02 -7.66387592e-01 1.13026196e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0800 -1.9480 2.8728 3.4719 -97.0196 -132.1171 -128.2356 10.3029 -17.8990 -3.3966 22.1045 -12.9930 -9.1115 10.3029 -17.8990 -3.3966 -39.4752 8.8408 75.6185 -22.9068 -103.7954 174.7400 -19.0236 -4.9051 27.9373 -13.7216 -13065.2647 -525.5883 -1103.9072 538.1937 -465.5096 226.2650 278.7623 236.2797 251.5050 -2792.2287 -2820.7039 -254.3292 50.5417 84.2842 67.3703 0 -1373.4306122 7.796E-9 1.042E-5 16.4341549,-9.6599957,-6.7741593,7.6599378,-13.3075038,-2.5252592 C01 [X(C15H13Cl1N2O3)] 0.0314841 -0.7663876 1.130262 @ -0.000001588 -0.000000092 0.000011016 -0.000027539 0.000024481 -0.000003784 -0.000001476 -0.000015335 0.000024533 0.000002145 0.000023406 -0.000023415 0.000012063 0.000004078 -0.000007646 -0.000002703 -0.000007461 0.000006501 -0.000005119 -0.000008207 0.000011858 0.000015097 -0.000012677 -0.000004604 0.000018009 0.000004608 -0.000005402 0.000000049 0.000007901 -0.000016837 -0.000009816 0.000002264 0.000005062 -0.000025008 -0.000004757 0.000014540 0.000017185 -0.000005732 0.000016538 0.000004122 0.000008025 -0.000011353 0.000001096 0.000001531 -0.000006102 0.000026885 0.000006128 -0.000027110 -0.000005922 -0.000012565 0.000023106 -0.000000110 -0.000003478 0.000000301 -0.000004784 0.000003728 -0.000004220 -0.000003036 -0.000023485 0.000026282 -0.000012891 0.000005871 -0.000004044 0.000002457 0.000003736 0.000000009 0.000000999 -0.000003751 -0.000002817 0.000002583 0.000005129 0.000000467 0.000000542 0.000000246 -0.000005779 -0.000004542 -0.000000661 -0.000003870 -0.000006144 0.000002226 -0.000000115 -0.000001138 -0.000003779 -0.000001439 0.000001217 0.000002599 0.000001058 -0.000001727 -0.000004236 -0.000000561 -0.000001607 -0.000002385 -0.000000180 0.000005316 0.000000345 -0.000005078 0.000000761 0.000000833 -0.000002283 0.000004624 0.000001466 -0.000004633 291.6250999999998 AuxInfo=1/0/N:21,19,18,17,15,9,10,11,12,20,7,8,14,13,16,1,5,6,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:34ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5;s2;s7;s7;s8s9;s8s10;s6;s1s13;s13;s2s3s6;s14;s15;s17s18;s4s5;s20;s9;s10;s11;s12;s5;s6;s15;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000295177 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H13ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.6250999999998 0 1 AuxInfo=1/0/N:21,19,18,17,15,9,10,11,12,20,7,8,14,13,16,1,5,6,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:34ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5;s2;s7;s7;s8s9;s8s10;s6;s1s13;s13;s2s3s6;s14;s15;s17s18;s4s5;s20;s9;s10;s11;s12;s5;s6;s15;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10476.inp" -scrdir="/scratch/" chk=000295177-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 000295177 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 16 16 16 14 14 12 12 12 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000040 0.081387 0.029038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.333414e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1578.9201077332 244 568 244 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.6250999999998 AuxInfo=1/0/N:21,19,18,17,15,9,10,11,12,20,7,8,14,13,16,1,5,6,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:34ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5;s2;s7;s7;s8s9;s8s10;s6;s1s13;s13;s2s3s6;s14;s15;s17s18;s4s5;s20;s9;s10;s11;s12;s5;s6;s15;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709888 0.000000 5.367400 2.381814 0.000000 10.769740 6.602944 8.169707 0.000000 10.281188 5.670417 6.642050 2.348799 0.000000 3.015162 2.233628 2.369426 8.829089 7.850230 0.000000 8.867244 4.246053 5.338293 2.991728 1.424531 6.432145 0.000000 6.114339 1.427471 2.968220 5.336240 4.247974 3.613239 2.824939 0.000000 8.014548 3.691322 5.367263 2.912923 2.503176 5.920809 1.421891 2.448382 0.000000 8.482978 3.776702 4.266405 4.389326 2.433355 5.767213 1.419395 2.424719 2.450624 0.000000 6.610744 2.374226 4.350152 4.270081 3.770030 4.573474 2.443059 1.411323 1.407071 2.806000 0.000000 7.179716 2.528558 2.900079 5.401737 3.742436 4.384886 2.468688 1.413873 2.851148 1.408979 2.456030 0.000000 2.815067 3.616420 3.011424 10.219282 9.142614 1.413164 7.737915 4.947863 7.307135 6.953043 5.976170 5.546106 0.000000 1.837297 4.632009 4.415692 11.159330 10.284486 2.440954 8.863610 6.039623 8.274457 8.198818 6.890006 6.806198 1.421998 0.000000 4.128606 4.396818 2.940651 10.875405 9.530933 2.498943 8.180966 5.539975 7.982443 7.192790 6.751785 5.803596 1.422468 2.432558 0.000000 4.365785 1.413852 1.253223 7.846515 6.643629 1.385335 5.248394 2.512896 4.945306 4.453085 3.719168 3.051266 2.507780 3.761279 3.040811 0.000000 2.793472 5.972393 5.425512 12.536629 11.586343 3.745740 10.172390 7.358148 9.641510 9.427788 8.266833 8.021989 2.477498 1.402805 2.836565 4.977040 0.000000 4.627864 5.786143 4.297012 12.285003 10.920998 3.772099 9.580893 6.949362 9.390778 8.562671 8.150015 7.184893 2.455620 2.790606 1.409669 4.446929 2.441586 0.000000 4.114225 6.462568 5.377062 13.060249 11.879031 4.267803 10.497781 7.754942 10.147388 9.591286 8.829210 8.188399 2.855914 2.428059 2.458024 5.255615 1.414036 1.413127 0.000000 11.092055 6.648436 7.883377 1.265461 1.398526 8.874289 2.545650 5.270914 3.079336 3.777292 4.481853 5.002468 10.218525 11.277648 10.718565 7.754939 12.618961 12.121271 13.010501 0.000000 12.576886 8.058663 9.087489 2.456868 2.451715 10.264789 3.839570 6.651852 4.581657 4.844687 5.972470 6.188864 11.577472 12.688605 11.982437 9.085406 14.008288 13.371300 14.327820 1.529729 0.000000 8.574850 4.554430 6.399161 2.197744 2.748550 6.744971 2.176880 3.441962 1.090791 3.437888 2.180265 3.941906 8.151797 9.020206 8.921738 5.882673 10.408922 10.323658 11.006468 2.789308 4.310817 0.000000 9.339034 4.678414 4.705635 4.900832 2.645731 6.504352 2.184535 3.415684 3.447421 1.097785 3.903766 2.160696 7.581621 8.895608 7.637036 5.138598 10.054043 8.954228 10.081474 4.041575 4.801765 4.347635 0.000000 6.057612 2.535703 4.825080 4.721038 4.671727 4.490082 3.440000 2.164655 2.175797 3.899873 1.094052 3.437763 5.897573 6.613184 6.865925 3.948111 8.014227 8.223164 8.737291 5.176573 6.701877 2.523297 4.997586 0.000000 7.140130 2.814173 2.214592 6.433434 4.611427 4.178952 3.456790 2.182859 3.941107 2.178603 3.445938 1.089962 5.137341 6.491773 5.146415 2.794682 7.595939 6.475335 7.589533 5.938641 7.015960 5.031864 2.491954 4.337949 0.000000 10.852924 6.164674 6.791548 3.222648 1.023017 8.260573 2.077720 4.743044 3.381547 2.540762 4.520762 3.947971 9.482433 10.700315 9.726272 6.976667 11.953063 11.086794 12.131495 2.063489 2.507346 3.752349 2.303491 5.500983 4.634190 0.000000 2.461198 2.261495 3.227678 8.608193 7.899309 1.025156 6.476503 3.681762 5.752013 6.025810 4.351356 4.719726 2.087273 2.583597 3.391275 2.051434 3.984576 4.542811 4.789988 8.798883 10.249749 6.450948 6.879860 4.029890 4.736041 8.423966 0.000000 4.982685 4.151836 2.211687 10.362355 8.846278 2.734877 7.549961 5.083659 7.522824 6.450761 6.401169 5.105817 2.167957 3.420307 1.091777 2.738149 3.928298 2.184981 3.451738 10.095035 11.286947 8.522617 6.786098 6.685825 4.323129 8.953010 3.745510 0.000000 2.900819 6.788239 6.454662 13.267919 12.447943 4.606321 11.026174 8.201509 10.402567 10.357385 9.007319 8.960180 3.459236 2.165531 3.930025 5.910223 1.093623 3.441610 2.189353 13.425686 14.846674 11.106879 11.029980 8.649564 8.595813 12.864127 4.659745 5.021690 0.000000 5.722859 6.510080 4.716913 12.859464 11.342849 4.657328 10.054979 7.555912 10.002752 8.935317 8.832377 7.605981 3.440637 3.885587 2.163481 5.116647 3.435406 1.095002 2.177377 12.599745 13.777961 10.981557 9.203625 9.008616 6.782536 11.415323 5.507633 2.505597 4.352062 0.000000 4.968417 7.555208 6.391401 14.150620 12.941797 5.361940 11.568130 8.839140 11.237987 10.632747 9.922926 9.235286 3.950213 3.420005 3.451139 6.334272 2.174962 2.186373 1.094302 14.087518 15.392413 12.100503 11.085953 9.827683 8.596366 13.170211 5.863773 4.360295 2.521268 2.520907 0.000000 12.889297 8.327830 9.202697 3.177502 2.763864 10.495854 4.134919 6.917396 5.013422 4.969161 6.357706 6.334438 11.773865 12.921428 12.109479 9.281500 14.215908 13.481057 14.478245 2.189340 1.105973 4.858347 4.785177 7.143849 7.082762 2.570565 10.536377 11.374756 15.079027 13.841697 15.529499 0.000000 13.185216 8.793293 9.992437 2.563408 3.368772 11.021182 4.670687 7.419320 5.180052 5.800624 6.586988 7.096962 12.366926 13.419616 12.851591 9.900664 14.765073 14.250931 15.156031 2.148418 1.099210 4.694786 5.848956 7.191800 7.979216 3.575997 10.925850 12.201691 15.563536 14.702573 16.231333 1.791692 0.000000 12.909164 8.329039 9.182513 3.187094 2.755342 10.496690 4.129839 6.915462 5.015325 4.959267 6.359797 6.327268 11.772075 12.928058 12.096894 9.274061 14.220613 13.468234 14.473825 2.190750 1.105951 4.864616 4.769481 7.149249 7.072738 2.553549 10.546071 11.354094 15.089198 13.821832 15.524349 1.790982 1.792039 0.000000 C15H13ClN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.6250999999998 AuxInfo=1/0/N:21,19,18,17,15,9,10,11,12,20,7,8,14,13,16,1,5,6,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:34ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5;s2;s7;s7;s8s9;s8s10;s6;s1s13;s13;s2s3s6;s14;s15;s17s18;s4s5;s20;s9;s10;s11;s12;s5;s6;s15;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9354676 0.0839966 0.0771184 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= 12246 NPrTT= 62607 LenC2= 9327 LenP2D= 29414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.19D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 221 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1372.97683640400 -1371.98144651413 0.995389889863 -1372.82761984088 -0.846173326745 -1373.35242859452 -0.524808753641 -1373.36982344333 -0.017394848813 -1373.42345006149 -0.053626618158 -1373.42885025265 -0.005400191157 -1373.43022522899 -0.001374976340 -1373.43046675688 -0.000241527891 -1373.43052367054 -0.000056913657 -1373.43053330739 -0.000009636854 -1373.43059770784 -0.000064400446 -1373.43059703970 0.000000668133 -1373.43059806566 -0.000001025961 -1373.43059815091 -0.000000085246 -1373.43059819845 -0.000000047543 -1373.43059820170 -0.000000003252 -1373.43059820178 -0.000000000075 -1373.43059820186 -0.000000000082 -1373.43059820185 0.000000000014 -1373.43059820 20 1.367779212479e+03 -6.381644496280e+03 2.061514577866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084305. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 7.29D+02 1.85D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.63D+02 2.99D+00. 102 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 9.15D-01 9.70D-02. 102 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 7.94D-04 3.23D-03. 89 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.74D-07 3.67D-05. 22 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.70D-11 3.67D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.82D-15 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 521 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.611 12.682 205.304 -0.047 -0.707 79.883 558.719 26.733 468.401 -0.644 -2.503 117.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2301.400S 2018-04-16T17:51:21.000+02:00 -100.72197 -18.82629 -18.76996 -18.74430 -14.06164 -14.05023 -10.07188 -10.01504 -9.98114 -9.97912 -9.97723 -9.96172 -9.93013 -9.92175 -9.92136 -9.92021 -9.91904 -9.91496 -9.91489 -9.91112 -9.90910 -9.20090 -7.02639 -7.01314 -7.01268 -1.03215 -0.95768 -0.95711 -0.89416 -0.87046 -0.81533 -0.78402 -0.77200 -0.71687 -0.69661 -0.68990 -0.68201 -0.66544 -0.62109 -0.59091 -0.57321 -0.56179 -0.54585 -0.53085 -0.51089 -0.49895 -0.48903 -0.45308 -0.43944 -0.43340 -0.43069 -0.42154 -0.41395 -0.40810 -0.40468 -0.39954 -0.39226 -0.38789 -0.38064 -0.37673 -0.36108 -0.36002 -0.35010 -0.34481 -0.33911 -0.33404 -0.32905 -0.31509 -0.30843 -0.30154 -0.29104 -0.29047 -0.26266 -0.24550 -0.23664 -0.23605 -0.21477 -0.21009 -0.19379 -0.06773 -0.05424 -0.05066 -0.04673 -0.03525 -0.01554 0.00111 0.03674 0.05211 0.07530 0.08801 0.08980 0.09965 0.10008 0.10979 0.12457 0.12554 0.13117 0.13300 0.13603 0.14675 0.15712 0.16567 0.17051 0.17300 0.17894 0.18464 0.19842 0.20339 0.21240 0.22266 0.23388 0.23594 0.24309 0.24520 0.26050 0.26083 0.26285 0.27226 0.27453 0.27739 0.29064 0.29421 0.30599 0.30916 0.31214 0.32432 0.32584 0.32841 0.33721 0.33774 0.34406 0.34989 0.35248 0.36345 0.36674 0.37349 0.37578 0.38105 0.38563 0.38985 0.39563 0.39684 0.40548 0.41110 0.41806 0.41970 0.42871 0.43928 0.44153 0.44790 0.47714 0.48195 0.49174 0.49306 0.50202 0.51151 0.52421 0.54249 0.55675 0.56094 0.57961 0.58606 0.59657 0.60513 0.61251 0.61902 0.64481 0.64924 0.66175 0.67276 0.67699 0.67803 0.70915 0.72324 0.73189 0.73260 0.75847 0.79277 0.79877 0.80241 0.80806 0.82093 0.85328 0.85810 0.88220 0.89612 0.90774 0.91499 0.92601 0.93379 0.95049 0.95873 0.97000 0.97555 1.00944 1.01830 1.02368 1.04302 1.05168 1.06300 1.07433 1.11339 1.13374 1.16281 1.17476 1.20649 1.22774 1.23894 1.25396 1.30703 1.32122 1.37862 1.40598 1.41797 1.46447 1.51134 1.66388 1.70232 1.72742 5.86011 5.89576 5.91245 8.82914 22.24908 22.29305 22.37771 22.40468 22.52212 22.53188 22.56034 22.56988 22.60370 22.61641 22.62922 22.65300 22.70496 22.75631 22.76719 31.48115 31.48649 41.50873 41.52404 41.53675 217.73349 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O O O N N C C C 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 -0.064939 -0.330812 -0.262307 -0.257893 -0.440552 -0.447788 0.493604 0.377107 -0.323335 -0.443254 -0.415941 -0.285243 0.587099 -0.359283 -0.319214 0.242704 -0.216095 -0.221251 -0.242432 0.210749 -0.799075 0.313490 0.219939 0.256193 0.301933 0.309778 0.342145 0.303913 0.256382 0.233477 0.237005 0.237519 0.269847 0.236532 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O N N C C C C C C C C C C C C C C C -0.064939 -0.330812 -0.262307 -0.257893 -0.130774 -0.105643 0.493604 0.377107 -0.009845 -0.223315 -0.159748 0.016690 0.587099 -0.359283 -0.015301 0.242704 0.040287 0.012226 -0.005428 0.210749 -0.055177 0.00000 -8.51471001e-03 -1.36479088e+00 5.93841753e-02 3.71610824e+02 1.26817064e+01 2.05303831e+02 -4.65582255e-02 -7.06620937e-01 7.98834491e+01 -81.4577 -3.9064 -0.0015 -0.0003 0.0005 2.2276 8.2289 14.5772 20.3897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -81.4535 13.8816 20.2888 46.6161 55.4517 69.3153 73.2949 99.1590 118.2418 146.9881 158.8873 192.0936 206.8252 252.9915 278.9843 303.7036 346.9582 369.2516 373.7061 378.8576 414.2428 425.8223 439.8071 497.2157 519.3771 538.9496 577.9297 581.6430 620.1957 638.7136 643.4257 665.1033 677.3634 707.8304 709.1494 719.3545 732.5230 761.4557 771.9825 825.4041 829.5517 856.9528 860.4838 870.7303 930.0111 948.7545 960.2176 966.4939 985.1718 987.5084 992.1044 1005.2828 1012.0574 1030.3637 1042.8542 1119.7483 1128.0059 1160.6734 1165.0384 1173.8009 1198.4191 1219.0323 1245.6007 1268.2888 1302.4918 1309.4192 1369.5921 1373.7782 1375.9042 1414.4006 1430.8295 1448.5583 1455.6154 1468.2443 1490.0610 1504.6382 1522.5491 1579.0545 1594.5477 1616.7071 1623.0136 1633.8847 1668.5680 2986.7291 3071.6072 3117.0323 3136.3097 3143.5260 3159.9546 3163.6480 3177.2771 3190.3013 3199.7840 3209.2963 3498.7350 3522.6393 1.0618 4.9841 6.1806 7.2347 7.9132 5.3082 5.2644 5.0878 6.8546 9.1441 5.2652 5.8391 5.4169 10.2225 4.8978 5.8790 7.6902 5.9249 5.5885 5.7609 3.0930 7.3167 3.3910 5.4743 2.5685 3.5789 5.6653 3.0171 7.0653 1.1842 6.1601 3.5091 6.8709 2.6781 9.4886 3.7077 1.8237 1.2588 6.1875 4.8063 1.3490 1.5249 6.0705 1.3464 6.5698 1.3557 1.3236 8.5532 1.7055 1.3174 1.3111 2.8760 5.4295 1.6587 1.9792 1.3265 1.6228 3.2668 1.9149 1.0698 1.4961 3.5076 1.6188 2.0367 1.4137 1.7526 4.6577 6.8138 1.3222 3.9522 2.5759 1.1350 2.1930 1.0469 2.3863 2.1183 2.5936 5.2015 6.0590 6.6220 6.3115 5.0797 9.0051 1.0384 1.0984 1.0909 1.0978 1.0866 1.0918 1.0911 1.0978 1.0959 1.0952 1.0942 1.0760 1.0764 0.0042 0.0006 0.0015 0.0093 0.0143 0.0150 0.0167 0.0295 0.0565 0.1164 0.0783 0.1269 0.1365 0.3855 0.2246 0.3195 0.5454 0.4760 0.4598 0.4872 0.3127 0.7817 0.3865 0.7974 0.4082 0.6125 1.1149 0.6014 1.6012 0.2846 1.5026 0.9146 1.8574 0.7906 2.8114 1.1304 0.5766 0.4300 2.1726 1.9293 0.5470 0.6598 2.6482 0.6014 3.3480 0.7190 0.7190 4.7074 0.9752 0.7569 0.7603 1.7124 3.2766 1.0375 1.2682 0.9799 1.2166 2.5929 1.5313 0.8684 1.2660 3.0711 1.4798 1.9303 1.4131 1.7704 5.1476 7.5765 1.4748 4.6583 3.1070 1.4032 2.7377 1.3297 3.1216 2.8256 3.5424 7.6414 9.0766 10.1977 9.7955 7.9897 14.7715 5.4578 6.1058 6.2450 6.3623 6.3263 6.4233 6.4339 6.5298 6.5715 6.6067 6.6398 7.7602 7.8698 0.0004 3.7943 0.5146 0.5541 2.8933 4.2884 6.0080 0.0457 10.7579 0.2125 0.0777 0.0851 0.2069 0.0347 4.9707 6.7735 16.8981 2.3442 1.9370 4.9115 0.0994 1.4722 10.5650 1.6774 27.1158 7.7818 15.0485 0.3484 0.9133 63.8323 2.6175 1.1968 17.8740 33.0879 6.5868 0.0678 35.9761 133.5693 10.5271 6.1275 27.2567 88.3571 7.2687 5.9784 18.0358 5.4201 1.2931 167.6044 32.3877 2.4622 2.3683 42.8448 81.9213 8.0922 1.1240 38.1147 82.5145 752.2552 315.4178 1.1739 276.6055 122.1862 32.3241 15.9148 31.2243 26.2881 107.2585 173.1510 65.6557 17.5827 156.6203 47.2958 35.4535 19.9812 456.7801 797.9493 123.3734 13.0558 40.7378 132.4085 45.7177 127.1499 193.0081 9.4308 15.5980 21.3403 7.5097 3.6039 11.0559 3.2569 8.3344 10.9293 8.4832 3.6494 71.1114 11.9067 17 8 8 8 7 7 6 6 6 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 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 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