Gaussian 09 GINC-KIMIK2075 CBGUSER 000295372 EM64L-G09RevD.01 22-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 263.61499999999984 0 1 AuxInfo=1/0/N:19,12,13,17,18,15,9,11,14,16,8,6,7,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32ClOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s6;s3s4s5;s7;s9;s11s12;s8;s8;s1s14;s15;s16s17;s2;s4;s9;s5;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2323.inp" -scrdir="/scratch/" chk=000295372.chk nprocshared=4 mem=3GB #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 000295372 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 14 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 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 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 2 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 17 17 18 19 19 19 16 7 19 10 6 10 20 8 10 22 7 9 11 14 15 12 21 13 23 13 24 25 16 26 17 27 18 18 28 29 30 31 32 1.731 1.3856 1.4474 1.2171 1.4303 1.4112 1.0248 1.4269 1.4267 1.0218 1.4311 1.3963 1.3906 1.4129 1.4074 1.4029 1.0974 1.404 1.0857 1.3916 1.0894 1.089 1.3926 1.0871 1.3943 1.0966 1.3943 1.4002 1.0916 1.0877 1.0942 1.0942 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 10 8 8 10 4 4 7 2 2 6 5 5 14 6 6 12 3 3 4 7 7 13 9 9 13 11 11 12 8 8 16 8 8 17 1 1 14 15 15 18 16 16 17 2 2 2 30 30 31 2 4 4 4 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 19 19 19 19 10 20 20 10 22 22 7 9 9 6 11 11 14 15 15 12 21 21 4 5 5 13 23 23 13 24 24 12 25 25 16 26 26 17 27 27 14 18 18 18 28 28 17 29 29 30 31 32 31 32 32 117.5879 124.1225 115.0082 120.8693 124.8154 115.7344 119.4502 117.1996 124.2692 118.5312 113.0143 125.7228 121.2629 116.5868 123.0808 120.3325 120.0441 120.2193 119.7366 124.1162 123.2482 112.6355 118.9821 121.3564 119.6614 120.7552 119.003 120.2418 120.4245 119.2886 120.2869 117.9787 121.694 120.3273 119.6194 120.3726 120.008 118.3334 118.7821 122.8844 121.1144 119.3991 119.4865 118.0706 120.9951 120.9343 110.2388 110.2534 101.7843 111.9842 111.0665 111.0682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 7 7 7 10 10 20 20 6 6 20 20 10 10 22 22 8 8 22 22 4 4 9 9 4 4 7 7 2 2 6 6 5 5 15 15 5 5 14 14 6 6 21 21 7 7 23 23 9 9 24 24 8 8 26 26 8 8 27 27 1 1 14 14 15 15 28 28 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 19 19 19 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 11 30 31 32 7 9 7 9 3 5 3 5 14 15 14 15 3 4 3 4 2 11 2 11 12 21 12 21 13 23 13 23 16 26 16 26 17 27 17 27 13 24 13 24 12 25 12 25 11 25 11 25 1 18 1 18 18 28 18 28 17 29 17 29 16 29 16 29 179.8874 -0.1261 62.1756 -61.9718 -179.9023 179.9055 -0.1033 -0.0411 179.95 0.0165 -179.9919 179.9602 -0.0482 -179.9695 0.0326 0.0449 -179.9529 0.0168 -179.9749 -179.9981 0.0102 -0.0176 179.9952 179.9907 0.0036 -179.9891 0.0151 0.0019 -179.9939 -179.9904 0.0034 -0.005 179.9888 -179.9941 0.0088 0.0038 -179.9933 179.9943 -0.0102 -0.0035 179.992 -0.006 179.9933 179.9899 -0.0108 0.0009 179.9981 -179.993 0.0042 0.0046 -179.9926 -179.9947 0.0081 179.9987 -0.0015 -0.0042 179.9957 0.0007 -179.999 -179.9948 0.0055 179.9986 -0.0008 -0.0013 179.9994 0.0017 -179.999 -179.9987 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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= 10440 NPrTT= 53087 LenC2= 8604 LenP2D= 27577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.58D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01058 0.01290 0.01307 0.01335 0.01338 0.01420 0.01520 0.01740 0.01777 0.01866 0.01870 0.01971 0.01975 0.02048 0.02074 0.02085 0.02095 0.02110 0.02111 0.02118 0.02123 0.02137 0.02145 0.02152 0.02161 0.02175 0.05382 0.09981 0.10590 0.13574 0.15663 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16014 0.16035 0.16457 0.18348 0.21734 0.22010 0.22528 0.22735 0.23166 0.23535 0.24483 0.24832 0.24995 0.24998 0.25000 0.26134 0.28317 0.32700 0.33584 0.33944 0.34092 0.34336 0.34549 0.34631 0.34816 0.34898 0.34950 0.35096 0.35341 0.35725 0.38759 0.40169 0.40496 0.41008 0.41605 0.41659 0.42917 0.43345 0.43614 0.43746 0.44052 0.44995 0.45285 0.45706 0.46162 0.46450 0.46881 0.49381 0.50333 0.53382 0.85905 RFO step: Lambda=-3.94810963D-07. 1 2 0.00107468 0.00000060 0.00000066 0.00000060 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 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 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 3.45469 2.67387 2.76531 2.39191 2.67762 2.64313 1.93748 2.68106 2.66697 1.93168 2.70300 2.67245 2.65837 2.69059 2.68745 2.67293 2.06195 2.67707 2.06738 2.66499 2.06917 2.06918 2.65136 2.07082 2.66515 2.06077 2.65889 2.67304 2.06988 2.06531 2.09125 2.09116 2.07864 2.05465 2.22174 1.96584 2.09559 2.22900 2.00530 2.04889 2.01451 2.19070 2.07798 1.98554 2.18406 2.11358 2.03728 2.15859 2.08731 2.08913 2.07291 2.12114 2.17029 2.16246 1.95043 2.08193 2.10822 2.09304 2.10943 2.07869 2.09507 2.09431 2.08627 2.10260 2.07967 2.10954 2.09398 2.08125 2.08271 2.11922 2.06312 2.08010 2.13997 2.12976 2.07670 2.07672 2.04841 2.11214 2.12263 1.93716 1.93732 1.84100 1.91546 1.91571 1.91596 -3.13484 0.00577 1.06611 -1.06911 3.13990 3.13434 -0.00646 -0.00154 3.14084 -0.00057 3.14124 3.13494 -0.00644 -3.14122 -0.00127 -0.00167 3.13828 -0.00976 3.13162 3.13393 -0.00788 -0.00069 -3.14135 3.14017 -0.00049 3.14123 0.00067 0.00045 -3.14011 -3.14039 0.00112 0.00015 -3.14152 3.13960 -0.00124 -0.00042 -3.14126 -3.13958 0.00192 0.00033 -3.14136 -0.00010 3.14138 3.14044 -0.00127 0.00021 -3.14148 -3.14130 0.00019 -0.00024 3.14145 3.14147 -0.00003 -3.14095 0.00034 -0.00010 3.14119 -0.00015 -3.14149 3.14154 0.00020 3.14113 -0.00073 -0.00015 3.14118 0.00006 -3.14127 3.14140 0.00007 0.00006 -0.00009 -0.00005 -0.00018 0.00003 0.00008 -0.00001 -0.00006 0.00001 -0.00001 -0.00008 0.00002 0.00007 0.00001 -0.00003 0.00008 -0.00002 0.00003 0.00002 0.00005 0.00001 0.00002 0.00009 0.00001 0.00002 0.00002 0.00004 0.00007 0.00000 0.00002 0.00003 0.00003 0.00001 -0.00004 0.00006 -0.00004 -0.00003 -0.00015 0.00006 0.00009 -0.00012 0.00011 0.00001 -0.00006 0.00003 0.00003 0.00008 -0.00013 0.00005 0.00000 0.00001 -0.00001 0.00012 -0.00010 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00011 0.00015 0.00028 0.00031 0.00002 -0.00001 -0.00003 -0.00006 0.00023 0.00020 0.00029 0.00025 0.00000 0.00004 -0.00006 -0.00002 -0.00005 -0.00008 0.00002 0.00000 0.00005 0.00006 0.00001 0.00001 0.00000 0.00002 0.00002 0.00004 0.00000 -0.00008 -0.00003 -0.00010 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00009 0.00008 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00004 -0.00020 -0.00008 -0.00031 0.00006 0.00022 -0.00005 0.00008 0.00023 -0.00003 -0.00011 0.00003 0.00013 0.00014 -0.00008 0.00017 -0.00004 0.00012 0.00003 0.00011 0.00002 0.00007 0.00029 -0.00006 0.00000 0.00003 0.00002 0.00030 0.00000 -0.00001 0.00003 0.00004 0.00004 0.00003 0.00001 -0.00015 0.00013 -0.00037 -0.00007 0.00044 -0.00033 0.00026 0.00007 -0.00002 0.00001 0.00001 0.00012 -0.00028 0.00016 -0.00002 0.00008 -0.00006 0.00036 -0.00012 -0.00023 -0.00001 0.00002 -0.00001 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0.00007 0.00026 0.00004 0.00007 0.00003 0.00012 0.00017 0.00001 0.00005 0.00008 0.00009 0.00003 -0.00014 0.00010 -0.00008 -0.00002 -0.00044 0.00008 0.00037 -0.00039 0.00035 0.00003 -0.00017 0.00013 0.00004 0.00016 -0.00030 0.00014 0.00000 0.00009 -0.00009 0.00033 -0.00016 -0.00017 0.00002 -0.00001 -0.00001 -0.00001 0.00006 -0.00005 -0.00008 0.00008 0.00000 -0.00005 0.00010 -0.00005 0.00002 0.00001 -0.00003 0.00007 0.00007 -0.00014 -0.00011 0.00006 0.00005 0.00014 -0.00002 -0.00012 0.00005 0.00003 -0.00014 0.00012 -0.00002 -0.00004 0.00057 0.00056 -0.00033 -0.00053 -0.00041 -0.00017 -0.00013 0.00016 0.00020 -0.00064 -0.00054 -0.00099 -0.00089 0.00008 0.00000 0.00039 0.00031 -0.00046 -0.00055 -0.00077 -0.00087 -0.00004 -0.00003 -0.00008 -0.00007 0.00004 0.00013 0.00008 0.00017 0.00003 0.00001 0.00002 0.00000 -0.00005 -0.00006 0.00003 0.00002 0.00007 0.00011 -0.00001 0.00002 -0.00003 -0.00001 -0.00013 -0.00011 0.00003 -0.00003 0.00005 0.00000 -0.00002 0.00003 -0.00004 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00004 -0.00005 -0.00007 -0.00002 0.00003 0.00000 0.00005 0.00002 -0.00003 0.00004 -0.00001 3.45467 2.67363 2.76521 2.39163 2.67764 2.64334 1.93745 2.68101 2.66714 1.93164 2.70283 2.67245 2.65852 2.69063 2.68739 2.67314 2.06190 2.67719 2.06745 2.66511 2.06920 2.06924 2.65162 2.07085 2.66522 2.06080 2.65902 2.67321 2.06989 2.06536 2.09133 2.09125 2.07867 2.05450 2.22185 1.96576 2.09557 2.22856 2.00537 2.04926 2.01412 2.19105 2.07801 1.98537 2.18419 2.11362 2.03745 2.15829 2.08745 2.08914 2.07300 2.12105 2.17062 2.16230 1.95027 2.08195 2.10821 2.09303 2.10942 2.07875 2.09502 2.09423 2.08635 2.10260 2.07962 2.10965 2.09392 2.08127 2.08272 2.11919 2.06319 2.08016 2.13983 2.12965 2.07676 2.07677 2.04856 2.11212 2.12251 1.93721 1.93735 1.84086 1.91557 1.91569 1.91591 -3.13427 0.00633 1.06579 -1.06964 3.13950 3.13418 -0.00659 -0.00138 3.14104 -0.00120 3.14070 3.13395 -0.00733 -3.14114 -0.00127 -0.00128 3.13859 -0.01021 3.13107 3.13315 -0.00875 -0.00074 -3.14138 3.14009 -0.00055 3.14127 0.00080 0.00053 -3.13995 -3.14036 0.00113 0.00017 -3.14152 3.13956 -0.00130 -0.00038 -3.14124 -3.13951 0.00203 0.00032 -3.14134 -0.00013 3.14137 3.14031 -0.00137 0.00024 -3.14150 -3.14126 0.00019 -0.00026 3.14149 3.14143 -0.00002 -3.14096 0.00031 -0.00010 3.14117 -0.00016 -3.14153 3.14149 0.00013 3.14111 -0.00069 -0.00015 3.14123 0.00008 -3.14130 3.14144 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000039 0.004372 0.001075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.784147e-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 R33 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 17 17 18 19 19 19 16 7 19 10 6 10 20 8 10 22 7 9 11 14 15 12 21 13 23 13 24 25 16 26 17 27 18 18 28 29 30 31 32 1.8281 1.415 1.4633 1.2657 1.4169 1.3987 1.0253 1.4188 1.4113 1.0222 1.4304 1.4142 1.4067 1.4238 1.4221 1.4145 1.0911 1.4166 1.094 1.4103 1.095 1.095 1.403 1.0958 1.4103 1.0905 1.407 1.4145 1.0953 1.0929 1.1066 1.1066 1.1 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 6 6 10 8 8 10 4 4 7 2 2 6 5 5 14 6 6 12 3 3 4 7 7 13 9 9 13 11 11 12 8 8 16 8 8 17 1 1 14 15 15 18 16 16 17 2 2 2 30 30 31 2 4 4 4 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 19 19 19 19 10 20 20 10 22 22 7 9 9 6 11 11 14 15 15 12 21 21 4 5 5 13 23 23 13 24 24 12 25 25 16 26 26 17 27 27 14 18 18 18 28 28 17 29 29 30 31 32 31 32 32 117.7226 127.2965 112.6344 120.0683 127.7122 114.8951 117.3926 115.4228 125.5177 119.0595 113.7633 125.1372 121.0995 116.7277 123.678 119.5943 119.6985 118.7689 121.5326 124.3487 123.8998 111.7515 119.2858 120.792 119.9223 120.8614 119.0999 120.0386 119.9953 119.5347 120.47 119.1562 120.8678 119.976 119.2469 119.3307 121.4223 118.2081 119.1809 122.611 122.0263 118.9864 118.9873 117.3653 121.0167 121.618 110.9911 111.0005 105.4813 109.7476 109.762 109.7762 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 7 7 7 10 10 20 20 6 6 20 20 10 10 22 22 8 8 22 22 4 4 9 9 4 4 7 7 2 2 6 6 5 5 15 15 5 5 14 14 6 6 21 21 7 7 23 23 9 9 24 24 8 8 26 26 8 8 27 27 1 1 14 14 15 15 28 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 19 19 19 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 11 30 31 32 7 9 7 9 3 5 3 5 14 15 14 15 3 4 3 4 2 11 2 11 12 21 12 21 13 23 13 23 16 26 16 26 17 27 17 27 13 24 13 24 12 25 12 25 11 25 11 25 1 18 1 18 18 28 18 28 17 29 17 29 16 29 16 -179.6128 0.3309 61.0837 -61.2554 179.9032 179.5847 -0.3702 -0.0883 179.9568 -0.0325 179.9799 179.6188 -0.3689 -179.9786 -0.0726 -0.0958 179.8102 -0.5591 179.4287 179.5607 -0.4515 -0.0396 -179.9858 179.9184 -0.0278 179.9794 0.0383 0.0259 -179.9151 -179.931 0.0644 0.0088 -179.9958 179.8861 -0.071 -0.024 -179.9811 -179.8846 0.1098 0.0189 -179.9867 -0.0056 179.988 179.9337 -0.0727 0.012 -179.9935 -179.9835 0.011 -0.0137 179.9919 179.9928 -0.0017 -179.9632 0.0192 -0.0056 179.9767 -0.0086 -179.9941 179.9971 0.0116 179.9735 -0.0417 -0.0087 179.9761 0.0033 -179.9814 179.9888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.61499999999984 AuxInfo=1/0/N:19,12,13,17,18,15,9,11,14,16,8,6,7,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32ClOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s6;s3s4s5;s7;s9;s11s12;s8;s8;s1s14;s15;s16s17;s2;s4;s9;s5;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.355808 0.000000 6.895484 4.884662 0.000000 7.425377 2.626585 2.323644 0.000000 5.100026 4.674902 2.328257 2.361503 0.000000 8.821573 2.349115 2.901532 1.430309 3.726465 0.000000 9.780091 1.385587 4.316819 2.442345 4.787618 1.431090 0.000000 3.994757 6.101826 2.912725 3.724797 1.426928 5.013497 6.166776 0.000000 9.450357 3.637066 2.801476 2.498900 4.414544 1.396290 2.430327 5.484892 0.000000 6.449852 4.030939 1.217069 1.411188 1.426708 2.510333 3.772355 2.529080 3.008196 0.000000 11.134597 2.470579 5.291493 3.732643 6.094105 2.459169 1.390638 7.436555 2.819960 4.962325 0.000000 10.853189 4.162361 4.148221 3.765142 5.807757 2.424704 2.782543 6.885958 1.402892 4.408812 2.426194 0.000000 11.616808 3.718972 5.212472 4.241650 6.516828 2.813610 2.407713 7.739035 2.429245 5.210186 1.403981 1.391579 0.000000 2.687742 6.853729 4.307328 4.759993 2.416023 6.141945 7.151517 1.412932 6.772290 3.766625 8.486081 8.174326 8.930982 0.000000 4.508071 6.968612 2.790105 4.399713 2.491808 5.465964 6.778857 1.407379 5.587985 3.009671 7.923344 6.936740 7.982278 2.446544 0.000000 1.731012 8.231033 5.241139 6.048498 3.687265 7.388945 8.470587 2.404577 7.886270 4.928846 9.780708 9.285721 10.138140 1.392614 2.777059 0.000000 3.988699 8.332590 4.126687 5.785104 3.750321 6.857958 8.172701 2.421689 6.926444 4.402102 9.313968 8.248210 9.337949 2.810069 1.394324 2.396246 0.000000 2.695298 8.912999 5.206664 6.510921 4.239229 7.729902 8.950345 2.813563 7.988422 5.220043 10.181257 9.353713 10.353288 2.447845 2.433607 1.394300 1.400204 0.000000 10.484995 1.447424 6.328983 4.071123 6.027512 3.687889 2.423312 7.449264 4.849544 5.470537 2.871970 5.077477 4.274016 8.089532 8.380229 9.479898 9.730916 10.246040 0.000000 7.293717 2.155238 3.228649 1.024820 2.524242 2.082156 2.541095 3.950493 3.370264 2.127382 3.929839 4.506746 4.727789 4.727783 4.887111 6.093227 6.224506 6.759282 3.510129 0.000000 8.966858 4.515002 2.090022 2.763895 4.130582 2.167083 3.434040 4.972900 1.097373 2.716905 3.917232 2.167845 3.418531 6.340068 4.834918 7.327727 6.110349 7.266942 5.817884 3.766082 0.000000 5.058039 4.332547 3.221786 2.506416 1.021765 3.936166 4.739844 2.084764 4.881971 2.124374 6.112742 6.225457 6.742908 2.526346 3.372186 3.913338 4.506373 4.744159 5.567853 2.235796 4.799426 0.000000 11.909389 2.771634 6.328940 4.605862 6.950227 3.450330 2.164204 8.330622 3.905533 5.911718 1.085663 3.405144 2.158344 9.301346 8.904342 10.630046 10.298329 11.109478 2.587278 4.622147 5.002731 6.853571 0.000000 11.428966 5.251031 4.565405 4.646953 6.492376 3.404329 3.871896 7.434541 2.153314 5.066707 3.414522 1.089355 2.156427 8.782498 7.289976 9.800948 8.525710 9.723508 6.148082 5.471608 2.475384 7.023162 4.304827 0.000000 12.700522 4.616985 6.217740 5.330495 7.601111 3.902618 3.392313 8.808141 3.416311 6.281386 2.157097 2.156620 1.089013 10.013785 9.002295 11.210150 10.342326 11.391946 4.934789 5.795137 4.315649 7.830760 2.474011 2.489455 0.000000 2.824381 6.543301 4.853912 4.788513 2.646085 6.216206 7.046275 2.189080 7.042056 4.072741 8.422334 8.423641 9.029565 1.087083 3.440971 2.156377 3.896977 3.425048 7.661037 4.522554 6.768766 2.310335 9.143842 9.136618 10.118551 0.000000 5.604648 6.732174 2.069639 4.105792 2.752024 4.942116 6.331984 2.178052 4.826497 2.706683 7.357333 6.113643 7.253621 3.442034 1.096595 3.873639 2.162415 3.424133 8.174955 4.792354 3.960718 3.755947 8.386056 6.363518 8.231006 4.353887 0.000000 4.852845 9.077374 4.548223 6.474049 4.638302 7.408801 8.781379 3.409276 7.282674 5.064018 9.834199 8.528893 9.711896 3.901686 2.151768 3.388433 1.091617 2.157985 10.502078 7.025644 6.361480 5.474474 10.857326 8.671665 10.667440 4.988584 2.478619 0.000000 2.848539 9.999916 6.211268 7.593959 5.326682 8.797524 10.031565 3.901233 9.007479 6.290169 11.252466 10.357349 11.391170 3.429977 3.421174 2.165426 2.170118 1.087682 11.328929 7.845786 8.243098 5.810201 12.188754 10.678616 12.419542 4.316235 4.323565 2.496706 0.000000 11.113047 2.094748 6.759924 4.588708 6.609511 4.049230 2.733900 8.024210 5.076446 5.977193 2.860397 5.133169 4.205873 8.703256 8.903744 10.084565 10.261164 10.816536 1.094170 4.123933 6.081610 6.197331 2.391647 6.161719 4.740190 8.301297 8.647804 11.000329 11.898318 0.000000 11.112425 2.094920 6.758700 4.587044 6.608336 4.047417 2.732666 8.023107 5.074284 5.975884 2.859359 5.131072 4.204272 8.702407 8.902471 10.083710 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97426 1.01009 1.08551 0.92725 1.79225 1.79445 1.80237 0.22770 0.22757 0.22768 0.79510 0.82261 0.91515 0.72187 0.76909 0.96958 1.13223 0.85947 0.93568 0.89493 1.15770 0.98453 1.31879 0.37003 0.17385 0.48649 1.13240 0.85929 0.96666 0.84040 1.31096 1.05308 1.06698 0.43537 0.20026 0.39521 1.15909 0.83120 0.81598 0.75278 0.95017 0.99194 1.18604 0.14875 0.17607 0.49347 1.15911 0.83118 0.81637 0.76071 0.95397 0.97120 1.19574 0.16153 0.17519 0.50129 1.17432 0.81402 0.76125 0.31391 0.81053 0.94386 0.83970 -0.06908 -0.08069 0.20793 1.17436 0.81389 0.77053 0.30045 0.95711 0.75957 0.84899 0.01239 -0.02702 0.21066 1.17440 0.81407 0.76917 0.28948 0.82124 0.94758 0.80338 -0.10360 -0.22159 0.19333 1.17432 0.81406 0.75147 0.54029 0.95697 0.91674 0.76744 0.04844 0.09010 0.23493 1.17442 0.81433 0.79056 0.12241 0.85306 0.86685 0.79610 0.11329 0.03948 0.14209 1.17427 0.81413 0.74706 0.50528 0.91337 0.93580 0.81190 0.08199 0.06819 0.28424 1.17436 0.81411 0.75158 0.52947 0.91610 0.94167 0.77233 -0.03169 0.13819 0.24814 1.17436 0.81413 0.75220 0.52356 0.94405 0.90974 0.77273 0.12261 -0.00907 0.24397 1.17426 0.81407 0.74265 0.53635 0.90270 0.93104 0.82525 0.07107 0.21025 0.25372 1.17430 0.81410 0.75002 0.54330 0.95528 0.91376 0.77849 0.05402 0.12170 0.23404 1.17439 0.81396 0.75686 0.58777 0.86679 0.89100 0.83705 -0.05506 -0.03615 0.24757 1.17439 0.81408 0.75657 0.52465 0.92382 0.94415 0.74903 -0.06150 0.13215 0.24247 1.17433 0.81411 0.75027 0.50765 0.94969 0.89577 0.79521 0.17615 -0.03935 0.23432 1.17433 0.81427 0.75151 0.68164 0.85398 0.81840 0.97627 0.13787 0.13814 0.18473 0.48660 0.18812 0.50315 0.18828 0.49816 0.20727 0.51901 0.23701 0.51847 0.25154 0.51899 0.25377 0.51577 0.23381 0.50200 0.18530 0.51700 0.24971 0.51467 0.22927 0.51612 0.25407 0.51611 0.25407 0.51463 0.24669 -3.6469 -3.6737 -0.3930 5.1914 -111.6823 -102.3551 -123.6467 15.1138 1.8919 2.4952 0.8790 10.2063 -11.0853 15.1138 1.8919 2.4952 -311.6578 11.5338 30.8142 -78.8268 23.4603 6.0944 -50.5342 4.7095 7.2238 -3.1928 -10619.0408 -1413.5973 -160.8997 518.7149 -62.6725 126.2195 -37.7663 -143.5382 -62.7013 -1829.1048 -1956.0068 -306.0313 22.0597 -27.5623 16.2670 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 0 263.61499999999984 AuxInfo=1/0/N:19,12,13,17,18,15,9,11,14,16,8,6,7,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32ClOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s6;s3s4s5;s7;s9;s11s12;s8;s8;s1s14;s15;s16s17;s2;s4;s9;s5;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.107262 0.000000 7.093265 4.928499 0.000000 7.452602 2.608863 2.357164 0.000000 5.194004 4.535515 2.363581 2.326183 0.000000 8.860922 2.383094 2.972566 1.416936 3.697803 0.000000 9.679836 1.414953 4.376318 2.407030 4.697665 1.430367 0.000000 4.112685 5.947611 2.985989 3.699898 1.418758 5.017333 6.095623 0.000000 9.640666 3.691761 2.928309 2.517129 4.465199 1.414200 2.451724 5.599321 0.000000 6.554834 3.986883 1.265743 1.398686 1.411301 2.523052 3.750661 2.540518 3.086288 0.000000 11.076410 2.504442 5.392366 3.717312 6.039581 2.470540 1.406749 7.415131 2.844066 4.977400 0.000000 11.044992 4.220044 4.297977 3.782382 5.859258 2.445958 2.809809 7.013433 1.414456 4.494438 2.448107 0.000000 11.699441 3.770526 5.356117 4.251213 6.527571 2.838565 2.436289 7.809754 2.456817 5.274601 1.416643 1.410252 0.000000 2.781260 6.612176 4.387369 4.714100 2.420143 6.108776 7.015810 1.423798 6.859524 3.774074 8.392774 8.263876 8.943800 0.000000 4.637755 6.922836 2.902203 4.438416 2.504605 5.564926 6.821036 1.422138 5.809768 3.071386 8.033448 7.196002 8.192922 2.459600 0.000000 1.828141 8.011929 5.358933 6.032622 3.708053 7.400737 8.375057 2.437662 8.036825 4.968825 9.737715 9.450781 10.218676 1.403041 2.809700 0.000000 4.102428 8.272347 4.262828 5.831571 3.769860 6.975232 8.223325 2.443643 7.187651 4.476974 9.443496 8.559323 9.589186 2.814353 1.410338 2.410449 0.000000 2.798234 8.782294 5.350949 6.540486 4.272479 7.812667 8.943724 2.855589 8.218967 5.293019 10.244309 9.621002 10.545667 2.464970 2.470985 1.407027 1.414513 0.000000 10.151948 1.463337 6.390167 4.070309 5.890333 3.731360 2.463707 7.282004 4.912059 5.440072 2.908942 5.139114 4.324277 7.810676 8.328537 9.212554 9.653986 10.079361 0.000000 7.242001 2.063623 3.260761 1.025269 2.471943 2.043785 2.450052 3.885553 3.366327 2.108196 3.855996 4.487948 4.686257 4.628412 4.884175 6.014492 6.216807 6.727107 3.444553 0.000000 9.247318 4.544921 2.221384 2.769519 4.211702 2.162370 3.436313 5.138863 1.091137 2.805237 3.935099 2.192162 3.452272 6.492516 5.107753 7.552366 6.433320 7.567950 5.860039 3.762108 0.000000 5.115079 4.100017 3.244971 2.431669 1.022200 3.843226 4.564857 2.068516 4.866456 2.089051 5.962853 6.195083 6.659708 2.513133 3.378202 3.912100 4.512105 4.758203 5.332517 2.133899 4.821924 0.000000 11.770639 2.789633 6.426267 4.586554 6.870184 3.464931 2.179793 8.273091 3.938063 5.914725 1.094010 3.438302 2.179430 9.155421 8.985461 10.528482 10.391435 11.122892 2.603175 4.536347 5.029109 6.670205 0.000000 11.714898 5.314431 4.739061 4.678120 6.584629 3.432913 3.904764 7.623389 2.169346 5.181009 3.440997 1.094959 2.175710 8.941935 7.620059 10.050699 8.926683 10.083923 6.214425 5.469361 2.517760 7.033122 4.343479 0.000000 12.794387 4.671201 6.375756 5.345750 7.620857 3.933526 3.427008 8.894651 3.449409 6.356399 2.176032 2.180322 1.094960 10.037907 9.239851 11.308383 10.628171 11.613326 4.985302 5.755817 4.360777 7.750505 2.502128 2.513613 0.000000 2.891426 6.215963 4.912012 4.703115 2.644353 6.119530 6.828775 2.197506 7.059460 4.053533 8.232699 8.425826 8.944363 1.095829 3.459412 2.169272 3.910031 3.448733 7.282682 4.380133 6.856041 2.286976 8.892297 9.204717 10.036140 0.000000 5.728188 6.763039 2.182559 4.170817 2.752683 5.088544 6.441835 2.175104 5.095141 2.777278 7.543434 6.432396 7.535441 3.444349 1.090514 3.900185 2.186759 3.461726 8.212466 4.820413 4.274728 3.754002 8.552981 6.750273 8.544105 4.358696 0.000000 4.966213 9.072331 4.692333 6.546516 4.662179 7.571223 8.890410 3.432748 7.596741 5.154360 10.036049 8.913186 10.042576 3.909684 2.164722 3.404820 1.095333 2.168477 10.487341 7.043987 6.733961 5.486139 11.028671 9.155635 11.042951 5.005358 2.509820 0.000000 2.936544 9.869652 6.366279 7.631133 5.365044 8.893800 10.035303 3.948480 9.260912 6.371751 11.331443 10.655227 11.609835 3.452669 3.464654 2.181503 2.194592 1.092913 11.156518 7.816805 8.570593 5.828051 12.214682 11.079158 12.671757 4.344788 4.371475 2.518442 0.000000 10.811812 2.127491 6.839205 4.599324 6.497343 4.097840 2.779405 7.886834 5.139936 5.966394 2.893030 5.190672 4.247899 8.456182 8.883522 9.850352 10.219474 10.684856 1.106641 4.072829 6.128571 5.989353 2.400275 6.222358 4.779082 7.954616 8.716526 11.023051 11.761997 0.000000 10.823113 2.127573 6.851477 4.605331 6.505948 4.102644 2.780749 7.899717 5.145356 5.976070 2.891326 5.194367 4.248524 8.466749 8.901658 9.864298 10.239802 10.703286 1.106596 4.077260 6.135520 5.992837 2.393076 6.226418 4.778195 7.960197 8.736014 11.046032 11.781785 1.810178 0.000000 9.720313 2.051971 6.808302 4.451505 5.919023 4.434279 3.343817 7.244964 5.730151 5.729215 3.981266 6.115661 5.389836 7.575486 8.416505 8.958824 9.673329 9.945638 1.099969 3.628832 6.596506 5.204124 3.697523 7.204100 6.081431 6.915813 8.442458 10.579013 10.997925 1.804922 1.805042 0.000000 0.8095677 0.1204745 0.1049423 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= 211 211 211 211 211 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 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= 10440 NPrTT= 53087 LenC2= 8589 LenP2D= 27439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.19D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1259.81009076068 -1259.71392254822 0.096168212455 -1260.06866419972 -0.354741651496 -1260.09598233384 -0.027318134125 -1260.18305833070 -0.087075996853 -1260.19032503957 -0.007266708873 -1260.19102522226 -0.000700182687 -1260.19111432418 -0.000089101924 -1260.19112320449 -0.000008880308 -1260.19115339909 -0.000030194597 -1260.19115342590 -0.000000026809 -1260.19115362256 -0.000000196661 -1260.19115381590 -0.000000193341 -1260.19115383477 -0.000000018868 -1260.19115383609 -0.000000001321 -1260.19115383620 -0.000000000116 -1260.19115383618 0.000000000022 -1260.19115384 17 1.255796478405e+03 -5.743909065541e+03 1.835463713736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43481587e+00 -1.44533491e+00 -1.54618893e-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 7 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 0.033254044 -0.029970961 -0.001482597 0.009114865 -0.005768015 -0.000182853 0.000758998 0.063606526 0.005088860 -0.002029883 0.003864955 0.000219942 -0.003655769 0.007076124 0.000463323 0.008660121 -0.010572323 -0.000610906 0.015596647 0.007870416 0.001090253 -0.015839648 -0.011409450 -0.001342490 0.008359962 0.017433967 0.001634671 0.000711338 -0.070554583 -0.005571723 -0.005746909 -0.001979088 -0.000280628 0.000171302 0.008508890 0.000690086 -0.012763002 0.001998745 -0.000195785 -0.004042884 0.004661563 0.000285130 -0.011871784 0.015032238 0.000864639 -0.015645516 0.012630028 0.000588293 0.004839857 0.005994224 0.000591125 0.006130181 0.007735755 0.000785941 0.012371378 -0.005902554 -0.000166312 -0.001663867 0.001680249 0.000104630 -0.003253184 -0.005262923 -0.000533026 -0.001484781 0.000636715 0.000028750 -0.003813704 -0.004168031 -0.000475343 -0.000845605 0.003618063 0.000267532 -0.004163235 0.001340110 -0.000019283 -0.001426226 -0.005267983 -0.000473707 0.003150012 -0.005212333 -0.000355491 0.000415133 0.002229441 0.000193218 0.004131175 0.000047178 0.000115029 -0.006486595 -0.001440918 -0.005064349 -0.006776576 -0.002217732 0.004422600 -0.006155843 -0.006238293 -0.000679530 0.070554583 0.012244032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1260.20433780530 -1260.20437887339 -0.000041068094 -1260.20437384821 0.000005025181 -1260.20437970317 -0.000005854961 -1260.20437984527 -0.000000142100 -1260.20437986659 -0.000000021317 -1260.20437986904 -0.000000002456 -1260.20437986911 -0.000000000065 -1260.20437986915 -0.000000000046 -1260.20437987 9 1.255014907022e+03 -5.715793380225e+03 1.821779906316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701237 -18.812509 -18.742869 -14.052401 -14.045389 -10.043852 -9.972712 -9.969099 -9.968671 -9.967770 -9.958065 -9.922524 -9.916166 -9.914242 -9.913883 -9.907471 -9.904759 -9.903021 -9.901447 -9.180283 -7.006006 -6.992309 -6.992032 -0.986211 -0.973264 -0.882086 -0.863274 -0.805605 -0.775532 -0.754994 -0.704244 -0.690787 -0.678142 -0.666672 -0.643302 -0.607111 -0.571296 -0.565980 -0.545799 -0.526098 -0.509278 -0.501883 -0.482705 -0.466123 -0.446422 -0.429522 -0.427905 -0.415718 -0.410261 -0.408987 -0.399040 -0.395956 -0.385026 -0.381697 -0.365380 -0.362783 -0.345901 -0.340646 -0.336747 -0.321471 -0.316706 -0.307208 -0.300802 -0.285995 -0.276747 -0.268095 -0.266111 -0.224266 -0.222128 -0.217537 -0.204749 -0.185018 -0.055880 -0.045687 -0.032510 -0.026977 -0.016029 0.013799 0.014089 0.034363 0.077316 0.087952 0.095680 0.103067 0.109508 0.111741 0.129965 0.132811 0.140086 0.141530 0.149255 0.154034 0.154083 0.157598 0.172826 0.175432 0.181218 0.200918 0.202176 0.216291 0.227886 0.238036 0.246068 0.247920 0.251110 0.265135 0.274347 0.274555 0.279490 0.291446 0.291574 0.292369 0.296825 0.303733 0.317855 0.324470 0.336235 0.344273 0.347010 0.349436 0.353128 0.362443 0.366812 0.371424 0.375631 0.385095 0.394692 0.395106 0.396875 0.404554 0.405826 0.408934 0.414438 0.421759 0.429120 0.436250 0.440882 0.461841 0.468976 0.471077 0.492141 0.496287 0.504930 0.516093 0.551816 0.552535 0.576051 0.601051 0.601884 0.606035 0.613963 0.617623 0.621699 0.626628 0.653839 0.663162 0.677507 0.692525 0.699168 0.707439 0.751500 0.764498 0.766787 0.780316 0.808354 0.811202 0.822063 0.840709 0.880759 0.902044 0.906455 0.917185 0.931189 0.945553 0.957416 0.968023 1.000577 1.008950 1.023047 1.025848 1.031048 1.037821 1.044309 1.096775 1.103902 1.117467 1.140686 1.169925 1.178400 1.186173 1.247061 1.265824 1.290321 1.334482 1.378122 1.421767 1.457201 1.494944 1.515427 1.727928 1.768046 5.876481 5.909057 5.911496 8.808710 22.250114 22.306246 22.404667 22.498443 22.521907 22.548339 22.555182 22.584966 22.635018 22.663335 22.671433 22.674214 22.764724 22.775214 31.467969 31.522193 41.539782 41.550269 217.710395 137.016893 29.116924 29.117366 22.044923 22.044536 15.959684 15.955544 15.957397 15.956638 15.958440 15.955784 15.953796 15.955749 15.955078 15.954796 15.956032 15.954476 15.955814 15.954546 21.398045 20.479081 20.497505 20.497452 2.490577 2.360973 2.231644 1.946861 1.991766 1.643183 2.200439 1.667563 1.681703 1.750209 1.956658 1.687720 1.703517 1.486603 1.543338 1.652950 1.701562 1.551537 1.446296 1.493086 1.535264 1.488837 1.176480 1.421001 1.464776 1.352296 1.281608 1.391338 1.373709 1.660587 1.431214 2.280141 1.093555 1.201766 1.514832 1.483378 1.548648 1.491730 1.622791 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2.825896 2.951128 2.879283 2.941677 2.889889 2.888388 2.981654 2.498652 2.854230 2.673886 2.781820 3.251288 2.696899 2.928336 2.923270 2.809823 2.682340 2.932106 2.886871 2.751369 3.245678 2.919943 3.297886 3.482611 3.364276 3.602601 4.979890 5.427641 16.519449 16.523968 16.572560 34.859660 57.409581 57.408864 57.394120 57.390159 57.405391 57.409085 57.407798 57.405829 57.393718 57.395129 57.397395 57.397649 57.382399 57.382292 80.071340 80.072365 105.841160 105.845905 561.919575 1.255014907022D+03 PT1796.500S 2018-04-22T22:09:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O N N 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 -0.030378 -0.313700 -0.260609 -0.505480 -0.526292 0.284241 0.179071 0.512525 -0.294772 0.287407 -0.336227 -0.254261 -0.248295 -0.461357 -0.339007 -0.084175 -0.199827 -0.258136 -0.531130 0.325285 0.308566 0.294563 0.243985 0.229988 0.227242 0.250418 0.312700 0.233291 0.256060 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70124 -18.81251 -18.74287 -14.05240 -14.04539 -10.04385 -9.97271 -9.96910 -9.96867 -9.96777 -9.95807 -9.92252 -9.91617 -9.91424 -9.91388 -9.90747 -9.90476 -9.90302 -9.90145 -9.18028 -7.00601 -6.99231 -6.99203 -0.98621 -0.97326 -0.88209 -0.86327 -0.80561 -0.77553 -0.75499 -0.70424 -0.69079 -0.67814 -0.66667 -0.64330 -0.60711 -0.57130 -0.56598 -0.54580 -0.52610 -0.50928 -0.50188 -0.48270 -0.46612 -0.44642 -0.42952 -0.42791 -0.41572 -0.41026 -0.40899 -0.39904 -0.39596 -0.38503 -0.38170 -0.36538 -0.36278 -0.34590 -0.34065 -0.33675 -0.32147 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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0.75845 0.98514 1.13227 0.85947 0.93584 0.90627 1.15435 0.96673 1.32051 0.38482 0.18042 0.49191 1.13249 0.85922 0.96992 0.86205 1.30849 1.01385 1.06792 0.44424 0.22047 0.40800 1.15906 0.83120 0.81710 0.74466 0.95823 0.99892 1.18261 0.14015 0.17674 0.48677 1.15909 0.83118 0.81770 0.75147 0.96054 0.97478 1.19482 0.15233 0.17074 0.49418 1.17433 0.81405 0.76194 0.31701 0.80920 0.94425 0.83715 -0.07826 -0.09264 0.20726 1.17440 0.81391 0.76783 0.33536 0.94406 0.75280 0.84876 0.00593 -0.03408 0.21562 1.17441 0.81411 0.76855 0.29582 0.81481 0.94773 0.80240 -0.10085 -0.22037 0.19569 1.17435 0.81408 0.75225 0.54566 0.94674 0.91248 0.76727 0.05006 0.11097 0.23630 1.17445 0.81437 0.78990 0.13095 0.84586 0.86009 0.79229 0.14141 0.03387 0.15018 1.17431 0.81414 0.74726 0.51941 0.90374 0.93214 0.80375 0.06845 0.07525 0.28362 1.17439 0.81414 0.75226 0.53771 0.90866 0.93614 0.76640 -0.02997 0.12446 0.25027 1.17439 0.81416 0.75192 0.53740 0.93833 0.90055 0.76974 0.12685 -0.00923 0.24755 1.17429 0.81409 0.74309 0.54841 0.89784 0.92571 0.82094 0.06451 0.19791 0.25759 1.17434 0.81411 0.75119 0.55152 0.94225 0.91490 0.77359 0.05574 0.13461 0.23527 1.17452 0.81397 0.75292 0.62645 0.85686 0.84488 0.82724 -0.05674 -0.04674 0.24636 1.17442 0.81411 0.75686 0.53132 0.91580 0.93774 0.74754 -0.05280 0.11998 0.24640 1.17436 0.81414 0.75110 0.52544 0.94750 0.88685 0.78954 0.17188 -0.03491 0.23820 1.17435 0.81431 0.74839 0.68674 0.86371 0.79998 0.96837 0.15340 0.12941 0.18825 0.48626 0.18141 0.50589 0.18671 0.49910 0.20388 0.51550 0.24517 0.51548 0.25707 0.51571 0.25829 0.51182 0.24350 0.50461 0.18319 0.51468 0.25411 0.51134 0.23221 0.51124 0.26002 0.51131 0.26020 0.51299 0.24630 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 N 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 -0.073489 -0.332586 -0.286656 -0.495457 -0.506840 0.305713 0.175417 0.507675 -0.310166 0.266631 -0.322083 -0.234457 -0.251679 -0.444366 -0.347529 -0.039729 -0.191387 -0.264096 -0.526903 0.332331 0.307397 0.297011 0.239321 0.227448 0.226003 0.244685 0.312198 0.231207 0.256456 0.228738 0.228486 0.240705 0.00000 -1.55611110e+00 -1.44249875e+00 -1.70296938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9552 -3.6665 -0.4329 5.4106 -111.4931 -104.3799 -124.2832 17.3442 2.1226 2.3766 1.8923 9.0055 -10.8978 17.3442 2.1226 2.3766 -306.4534 10.5143 30.1477 -87.1831 40.6880 5.7185 -49.4366 5.8125 6.1543 -4.5375 -10562.5855 -1524.1218 -161.6504 682.3202 -51.9815 257.6971 -37.3537 -136.1351 -63.6286 -1861.7279 -1969.3098 -326.1933 20.8352 -23.3101 55.5940 0 -1260.2043799 6.962E-9 4.884E-5 1.4069064,6.6953474,-8.1022538,12.8949667,1.5781334,1.7669072 C01 [X(C14H13Cl1N2O2)] -1.5561111 -1.4424987 -0.1702969 @ 0.000036100 -0.000043449 0.000007144 0.000000587 0.000047521 0.000037712 0.000085868 -0.000181892 -0.000028804 -0.000037557 -0.000124963 -0.000005142 0.000011011 -0.000047777 -0.000009398 -0.000040656 -0.000001054 0.000000558 0.000117750 -0.000072682 -0.000015905 0.000007390 0.000014911 -0.000001294 0.000051629 -0.000004037 -0.000001122 0.000002760 0.000295691 0.000033676 -0.000024230 0.000006003 0.000006727 -0.000013712 0.000047644 -0.000005928 -0.000050253 -0.000009392 -0.000007341 -0.000098337 -0.000026166 -0.000003804 -0.000060796 -0.000045295 -0.000012948 0.000056174 0.000028120 0.000006604 -0.000020078 0.000087821 -0.000001149 0.000015229 -0.000040590 -0.000003100 0.000024742 0.000062654 0.000000411 -0.000005277 0.000010856 -0.000016702 -0.000020126 -0.000009203 -0.000019421 0.000017141 0.000005080 0.000026185 -0.000015215 -0.000016409 0.000002027 -0.000012596 0.000008652 -0.000012851 -0.000018538 0.000011811 -0.000007070 0.000007272 -0.000016847 0.000008154 -0.000018767 0.000011663 -0.000006530 0.000003234 0.000003520 -0.000013335 0.000012913 0.000012701 -0.000003925 -0.000012516 -0.000005214 -0.000012482 -0.000012080 -0.000004966 0.000042759 0.000010932 -0.000004710 0.000016293 263.61499999999984 AuxInfo=1/0/N:19,12,13,17,18,15,9,11,14,16,8,6,7,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32ClOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s6;s3s4s5;s7;s9;s11s12;s8;s8;s1s14;s15;s16s17;s2;s4;s9;s5;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000295372 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H13ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.61499999999984 0 1 AuxInfo=1/0/N:19,12,13,17,18,15,9,11,14,16,8,6,7,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32ClOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s6;s3s4s5;s7;s9;s11s12;s8;s8;s1s14;s15;s16s17;s2;s4;s9;s5;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2864.inp" -scrdir="/scratch/" chk=000295372-Freq.chk nprocshared=4 mem=3GB #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 000295372 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 14 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 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 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 2 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 (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| 0.000310 0.000057 0.071849 0.018465 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.464639e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1378.7942079495 224 520 224 72 72 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 0 263.61499999999984 AuxInfo=1/0/N:19,12,13,17,18,15,9,11,14,16,8,6,7,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32ClOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s6;s3s4s5;s7;s9;s11s12;s8;s8;s1s14;s15;s16s17;s2;s4;s9;s5;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.107261 0.000000 7.093264 4.928498 0.000000 7.452601 2.608862 2.357164 0.000000 5.194003 4.535515 2.363580 2.326183 0.000000 8.860922 2.383094 2.972567 1.416937 3.697803 0.000000 9.679836 1.414953 4.376319 2.407031 4.697665 1.430367 0.000000 4.112685 5.947610 2.985988 3.699897 1.418757 5.017333 6.095623 0.000000 9.640666 3.691761 2.928309 2.517129 4.465199 1.414199 2.451724 5.599321 0.000000 6.554834 3.986882 1.265743 1.398686 1.411301 2.523052 3.750661 2.540518 3.086288 0.000000 11.076410 2.504442 5.392367 3.717312 6.039582 2.470540 1.406749 7.415131 2.844066 4.977400 0.000000 11.044991 4.220043 4.297977 3.782383 5.859258 2.445957 2.809808 7.013433 1.414456 4.494438 2.448107 0.000000 11.699440 3.770526 5.356117 4.251213 6.527571 2.838565 2.436288 7.809753 2.456817 5.274601 1.416643 1.410251 0.000000 2.781259 6.612175 4.387369 4.714099 2.420142 6.108776 7.015810 1.423799 6.859524 3.774074 8.392774 8.263876 8.943799 0.000000 4.637755 6.922836 2.902203 4.438416 2.504605 5.564926 6.821036 1.422138 5.809768 3.071387 8.033448 7.196002 8.192922 2.459600 0.000000 1.828141 8.011929 5.358932 6.032621 3.708052 7.400737 8.375057 2.437663 8.036825 4.968825 9.737715 9.450781 10.218676 1.403041 2.809701 0.000000 4.102427 8.272347 4.262828 5.831571 3.769860 6.975232 8.223326 2.443643 7.187651 4.476974 9.443496 8.559324 9.589186 2.814353 1.410338 2.410449 0.000000 2.798233 8.782294 5.350949 6.540487 4.272479 7.812668 8.943724 2.855590 8.218967 5.293019 10.244310 9.621002 10.545667 2.464971 2.470985 1.407027 1.414513 0.000000 10.151948 1.463338 6.390167 4.070310 5.890333 3.731361 2.463708 7.282004 4.912059 5.440072 2.908943 5.139115 4.324278 7.810676 8.328538 9.212554 9.653986 10.079361 0.000000 7.242001 2.063622 3.260761 1.025269 2.471944 2.043786 2.450051 3.885553 3.366327 2.108196 3.855996 4.487948 4.686257 4.628412 4.884176 6.014493 6.216808 6.727108 3.444553 0.000000 9.247317 4.544920 2.221384 2.769519 4.211702 2.162370 3.436312 5.138862 1.091137 2.805236 3.935099 2.192162 3.452272 6.492515 5.107753 7.552366 6.433320 7.567950 5.860039 3.762108 0.000000 5.115079 4.100017 3.244971 2.431669 1.022201 3.843227 4.564857 2.068516 4.866456 2.089051 5.962853 6.195083 6.659708 2.513133 3.378202 3.912100 4.512105 4.758203 5.332518 2.133900 4.821924 0.000000 11.770639 2.789634 6.426267 4.586554 6.870185 3.464931 2.179793 8.273091 3.938063 5.914725 1.094011 3.438302 2.179430 9.155421 8.985461 10.528482 10.391435 11.122892 2.603175 4.536347 5.029109 6.670205 0.000000 11.714898 5.314431 4.739062 4.678120 6.584629 3.432913 3.904764 7.623388 2.169346 5.181009 3.440997 1.094959 2.175710 8.941935 7.620059 10.050699 8.926683 10.083923 6.214425 5.469361 2.517761 7.033122 4.343479 0.000000 12.794386 4.671201 6.375756 5.345751 7.620857 3.933525 3.427007 8.894651 3.449408 6.356399 2.176032 2.180322 1.094961 10.037907 9.239851 11.308383 10.628171 11.613327 4.985302 5.755817 4.360777 7.750505 2.502128 2.513614 0.000000 2.891425 6.215963 4.912012 4.703115 2.644353 6.119531 6.828775 2.197507 7.059460 4.053533 8.232699 8.425826 8.944363 1.095829 3.459413 2.169271 3.910030 3.448732 7.282683 4.380134 6.856041 2.286976 8.892297 9.204718 10.036140 0.000000 5.728187 6.763039 2.182558 4.170817 2.752683 5.088544 6.441835 2.175104 5.095142 2.777278 7.543435 6.432397 7.535440 3.444349 1.090514 3.900185 2.186759 3.461726 8.212467 4.820414 4.274728 3.754003 8.552981 6.750273 8.544105 4.358695 0.000000 4.966213 9.072330 4.692333 6.546516 4.662178 7.571223 8.890410 3.432748 7.596741 5.154359 10.036048 8.913186 10.042575 3.909684 2.164721 3.404820 1.095333 2.168477 10.487341 7.043987 6.733960 5.486139 11.028671 9.155635 11.042951 5.005358 2.509820 0.000000 2.936543 9.869652 6.366280 7.631133 5.365044 8.893801 10.035303 3.948481 9.260912 6.371752 11.331444 10.655227 11.609835 3.452670 3.464654 2.181503 2.194592 1.092913 11.156518 7.816806 8.570593 5.828051 12.214683 11.079158 12.671757 4.344788 4.371475 2.518442 0.000000 10.811811 2.127491 6.839205 4.599323 6.497343 4.097840 2.779405 7.886834 5.139936 5.966393 2.893030 5.190672 4.247899 8.456181 8.883522 9.850351 10.219474 10.684856 1.106642 4.072828 6.128570 5.989353 2.400276 6.222358 4.779082 7.954616 8.716526 11.023051 11.761997 0.000000 10.823113 2.127573 6.851478 4.605331 6.505948 4.102644 2.780749 7.899717 5.145356 5.976069 2.891327 5.194367 4.248525 8.466748 8.901658 9.864298 10.239802 10.703286 1.106596 4.077259 6.135519 5.992837 2.393076 6.226418 4.778196 7.960197 8.736015 11.046032 11.781785 1.810178 0.000000 9.720312 2.051971 6.808302 4.451504 5.919023 4.434279 3.343817 7.244964 5.730151 5.729215 3.981266 6.115661 5.389836 7.575486 8.416505 8.958823 9.673328 9.945638 1.099969 3.628832 6.596506 5.204124 3.697523 7.204100 6.081431 6.915813 8.442458 10.579012 10.997925 1.804922 1.805042 0.000000 C14H13ClN2O2 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 0 263.61499999999984 AuxInfo=1/0/N:19,12,13,17,18,15,9,11,14,16,8,6,7,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32ClOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s6;s3s4s5;s7;s9;s11s12;s8;s8;s1s14;s15;s16s17;s2;s4;s9;s5;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8095677 0.1204745 0.1049423 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= 10440 NPrTT= 53087 LenC2= 8589 LenP2D= 27439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.19D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1259.83976025338 -1259.68092377590 0.158836477482 -1260.07484270162 -0.393918925722 -1260.12536439433 -0.050521692709 -1260.19427992088 -0.068915526546 -1260.20339656645 -0.009116645572 -1260.20426823282 -0.000871666371 -1260.20434242817 -0.000074195348 -1260.20435357688 -0.000011148712 -1260.20442018544 -0.000066608564 -1260.20441986195 0.000000323495 -1260.20442041175 -0.000000549805 -1260.20442057711 -0.000000165359 -1260.20442061554 -0.000000038426 -1260.20442061797 -0.000000002430 -1260.20442061811 -0.000000000140 -1260.20442061812 -0.000000000015 -1260.20442061813 -0.000000000011 -1260.20442062 18 1.255014596427e+03 -5.715792646829e+03 1.821779421835e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237485. 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= 25200 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= 1.11D-14 1.01D-09 XBig12= 6.64D+02 1.83D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 1.31D+02 2.50D+00. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 6.01D-01 8.61D-02. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 5.30D-04 2.70D-03. 79 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 1.06D-07 3.31D-05. 16 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 8.79D-12 3.07D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 2.10D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 481 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.647 9.097 202.044 0.130 -0.348 74.658 518.547 22.574 423.040 0.260 -1.150 109.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1896.800S 2018-04-22T22:17:22.000+02:00 -100.70124 -18.81252 -18.74288 -14.05240 -14.04539 -10.04386 -9.97272 -9.96911 -9.96868 -9.96777 -9.95807 -9.92253 -9.91617 -9.91425 -9.91389 -9.90748 -9.90477 -9.90302 -9.90146 -9.18029 -7.00601 -6.99231 -6.99204 -0.98621 -0.97327 -0.88209 -0.86327 -0.80561 -0.77553 -0.75500 -0.70425 -0.69079 -0.67814 -0.66667 -0.64330 -0.60711 -0.57130 -0.56598 -0.54580 -0.52610 -0.50928 -0.50188 -0.48271 -0.46613 -0.44643 -0.42952 -0.42791 -0.41572 -0.41026 -0.40899 -0.39904 -0.39596 -0.38503 -0.38170 -0.36538 -0.36279 -0.34591 -0.34065 -0.33675 -0.32147 -0.31671 -0.30721 -0.30081 -0.28600 -0.27675 -0.26810 -0.26611 -0.22427 -0.22214 -0.21754 -0.20475 -0.18502 -0.05588 -0.04569 -0.03251 -0.02698 -0.01604 0.01380 0.01409 0.03436 0.07732 0.08795 0.09568 0.10306 0.10951 0.11173 0.12996 0.13280 0.14008 0.14153 0.14925 0.15402 0.15408 0.15759 0.17282 0.17543 0.18121 0.20091 0.20216 0.21629 0.22789 0.23802 0.24606 0.24787 0.25110 0.26512 0.27426 0.27454 0.27949 0.29140 0.29157 0.29233 0.29680 0.30370 0.31785 0.32449 0.33621 0.34426 0.34703 0.34944 0.35310 0.36243 0.36680 0.37141 0.37564 0.38507 0.39464 0.39511 0.39686 0.40453 0.40583 0.40887 0.41442 0.42177 0.42910 0.43625 0.44087 0.46183 0.46897 0.47107 0.49214 0.49628 0.50493 0.51608 0.55183 0.55254 0.57606 0.60105 0.60187 0.60604 0.61398 0.61766 0.62171 0.62664 0.65384 0.66317 0.67752 0.69252 0.69917 0.70744 0.75149 0.76449 0.76677 0.78031 0.80834 0.81119 0.82205 0.84071 0.88074 0.90203 0.90645 0.91718 0.93118 0.94555 0.95740 0.96797 1.00055 1.00894 1.02305 1.02588 1.03105 1.03782 1.04432 1.09676 1.10389 1.11747 1.14066 1.16987 1.17839 1.18617 1.24705 1.26581 1.29031 1.33447 1.37812 1.42176 1.45720 1.49493 1.51542 1.72790 1.76805 5.87650 5.90907 5.91150 8.80870 22.25011 22.30624 22.40467 22.49843 22.52190 22.54833 22.55517 22.58496 22.63501 22.66333 22.67142 22.67421 22.76472 22.77521 31.46797 31.52219 41.53978 41.55026 217.71039 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 N 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 -0.073495 -0.332582 -0.286593 -0.495402 -0.506787 0.305677 0.175374 0.507587 -0.310129 0.266421 -0.322043 -0.234487 -0.251668 -0.444380 -0.347461 -0.039732 -0.191391 -0.264082 -0.526858 0.332331 0.307410 0.297015 0.239292 0.227467 0.226005 0.244704 0.312219 0.231230 0.256462 0.228726 0.228484 0.240685 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 Cl O O N N C C C C C C C C C C C C C C -0.073495 -0.332582 -0.286593 -0.163071 -0.209772 0.305677 0.175374 0.507587 -0.002719 0.266421 -0.082751 -0.007020 -0.025663 -0.199676 -0.035242 -0.039732 0.039838 -0.007619 0.171037 0.00000 -1.52461712e+00 1.48557492e+00 1.08727808e-02 3.23647012e+02 9.09662535e+00 2.02043710e+02 1.30109243e-01 -3.47735798e-01 7.46581552e+01 -0.0004 0.0004 0.0017 4.2804 6.6671 13.2875 22.7669 36.2176 54.7038 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 22.5870 35.9728 54.7034 74.2387 83.8289 99.5380 139.6376 169.7018 180.7081 186.0938 231.4844 240.3329 255.1726 265.4380 303.1829 321.1171 363.7807 410.7895 436.3907 446.8363 482.8004 499.0932 503.1931 558.5205 566.9136 577.5836 629.6945 672.1223 679.2934 688.4588 704.1894 733.9446 748.5724 753.1884 777.7171 786.9770 822.8641 854.6778 855.2944 891.1475 909.4326 936.2840 977.2024 984.2363 991.7425 995.8408 1008.9833 1041.9881 1072.8783 1095.9622 1110.1716 1118.2764 1151.6463 1174.1173 1177.2077 1188.7865 1196.6725 1250.5880 1261.3915 1303.2202 1312.9312 1365.9754 1395.1600 1413.9377 1429.8126 1450.9362 1466.6730 1470.5772 1475.0036 1486.9693 1510.6152 1524.3300 1584.7938 1606.3982 1612.8558 1616.2526 1650.5188 2969.0898 3059.8305 3126.7416 3137.3613 3137.8759 3145.6976 3154.7211 3170.9383 3179.0573 3196.6164 3202.1034 3486.0809 3528.8583 5.7695 5.2022 6.4641 6.7712 4.2234 4.0142 6.2223 7.1534 4.1689 3.0484 2.9551 1.4911 4.9577 5.8391 3.2609 6.7181 6.4657 8.5399 2.8564 2.8311 6.3012 1.6062 6.2129 3.8686 5.7576 3.7147 6.6472 7.1526 1.7184 1.7381 4.6595 4.1711 5.9923 1.2560 6.6527 1.3065 6.2797 1.3789 1.6023 5.9721 1.3640 1.3446 5.8972 1.2938 1.3057 8.5430 7.1088 2.0540 1.9703 1.5509 2.0394 1.2563 1.4101 1.0799 1.1005 2.5254 2.3047 1.8252 1.6606 1.5980 1.9575 4.1810 5.7329 3.7341 1.5416 1.7687 1.0494 1.3641 2.7201 1.5259 2.2358 2.5413 5.1881 5.7689 6.8423 6.2471 3.8780 1.0322 1.1044 1.1004 1.0857 1.0925 1.0889 1.0914 1.0975 1.0957 1.0951 1.0951 1.0763 1.0761 0.0017 0.0040 0.0114 0.0220 0.0175 0.0234 0.0715 0.1214 0.0802 0.0622 0.0933 0.0507 0.1902 0.2424 0.1766 0.4082 0.5041 0.8491 0.3205 0.3330 0.8654 0.2357 0.9269 0.7110 1.0902 0.7301 1.5529 1.9038 0.4672 0.4854 1.3613 1.3238 1.9784 0.4198 2.3708 0.4767 2.5052 0.5935 0.6906 2.7943 0.6647 0.6945 3.3179 0.7384 0.7567 4.9916 4.2640 1.3140 1.3363 1.0975 1.4809 0.9256 1.1019 0.8771 0.8986 2.1027 1.9445 1.6818 1.5567 1.5990 1.9881 4.5964 6.5747 4.3984 1.8569 2.1939 1.3300 1.7381 3.4868 1.9879 3.0061 3.4791 7.6772 8.7711 10.4869 9.6150 6.2244 5.3612 6.0921 6.3384 6.2966 6.3380 6.3485 6.3999 6.5020 6.5243 6.5931 6.6154 7.7066 7.8951 0.3261 0.2820 0.2840 5.8406 1.4522 9.2020 5.7442 0.3449 3.2715 0.6085 2.6474 0.2882 1.7513 6.3395 0.4769 4.2131 5.0488 6.1184 6.1801 5.1228 5.3113 15.0730 23.3991 2.9845 4.1723 3.6450 0.2915 14.1964 8.5511 84.6482 53.9590 11.0369 17.3605 134.3797 2.0523 54.5717 18.4197 0.1494 52.7422 11.2241 4.5334 8.2179 17.2176 2.7892 5.5439 57.4335 44.0415 16.2863 22.2467 18.4877 52.0757 0.1771 12.8537 15.5851 12.4230 306.6324 76.7225 72.9347 71.8113 141.5726 6.0522 132.8449 121.6297 39.6530 115.7637 105.3321 14.1102 97.7459 281.8446 17.7624 810.7018 363.8843 169.8485 11.2412 192.9739 40.5431 88.4281 68.9311 42.1703 19.4785 0.7974 7.4679 10.0417 21.7616 20.5083 2.8164 7.7092 9.6573 65.8825 15.3017 17 8 8 7 7 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 0.20 0.00 0.00 -0.14 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 0.15 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 0.22 0.00 0.00 0.18 0.00 0.00 0.06 0.00 0.00 -0.21 0.00 0.00 0.03 0.00 0.00 -0.24 0.00 0.00 -0.12 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 0.17 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.31 0.00 0.00 0.24 0.00 0.00 0.18 0.00 0.00 -0.29 0.00 0.00 -0.35 0.00 0.00 -0.14 0.02 0.09 -0.20 -0.02 -0.08 -0.20 0.00 0.00 -0.32 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.15 0.00 0.00 0.18 0.00 0.00 0.25 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 0.05 0.00 0.00 0.19 0.00 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