Gaussian 09 GINC-KIMIK2032 CBGUSER 000223508 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 231.6128999999999 0 1 AuxInfo=1/0/N:17,15,13,16,5,6,7,8,10,11,12,3,4,14,9,1,2/E:(7,8)(9,10)/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/rA:30ClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s2;s7s9;s8s9;s4;s4;s1s12;s13;s14s15;s2;s5;s6;s7;s8;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24118.inp" -scrdir="/scratch/" chk=000223508.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 000223508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 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 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 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 (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 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 17 17 17 14 9 17 5 7 8 6 12 13 6 18 19 10 20 11 21 10 11 22 23 14 24 15 25 16 16 26 27 28 29 30 1.7297 1.3765 1.448 1.4683 1.411 1.4039 1.4707 1.4067 1.4061 1.3415 1.0946 1.0932 1.3882 1.0909 1.3972 1.0907 1.4113 1.4004 1.0878 1.0844 1.3936 1.0894 1.3976 1.089 1.3966 1.3982 1.0901 1.0885 1.0936 1.0937 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 7 6 6 12 3 3 6 4 4 5 3 3 10 3 3 11 2 2 10 7 7 9 8 8 9 4 4 14 4 4 15 1 1 12 13 13 16 14 14 15 2 2 2 28 28 29 2 3 3 3 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 17 17 17 17 7 8 8 12 13 13 6 18 18 5 19 19 10 20 20 11 21 21 10 11 11 9 22 22 9 23 23 14 24 24 15 25 25 12 16 16 16 26 26 15 27 27 28 29 30 29 30 30 117.9282 121.2473 119.4727 119.2781 119.196 121.2292 119.5719 123.9578 114.9666 121.0676 123.4038 114.9102 121.6767 120.7776 119.6312 119.589 121.0423 119.8248 119.1312 112.6229 125.6683 121.7087 118.7281 121.8098 119.4621 118.4624 119.9247 121.6129 118.6858 120.6281 120.6844 120.4233 119.7422 119.8321 118.7478 118.7262 122.526 120.547 119.836 119.617 118.2447 120.7986 120.9567 110.352 110.3512 101.7336 112.0144 110.9746 110.9658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 9 7 7 8 8 5 5 8 8 5 5 7 7 12 12 13 13 6 6 13 13 6 6 12 12 3 3 18 18 3 3 20 20 3 3 21 21 2 2 11 11 2 2 10 10 4 4 24 24 4 4 25 25 1 1 12 12 13 13 26 26 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 9 9 17 17 17 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 12 12 12 12 13 13 13 13 6 6 6 6 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 10 11 28 29 30 6 18 6 18 10 20 10 20 11 21 11 21 5 19 5 19 14 24 14 24 15 25 15 25 4 19 4 19 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 1 16 1 16 16 26 16 26 15 27 15 27 14 27 14 27 179.9444 -0.1961 62.2504 -62.083 -179.911 -36.1933 144.8328 144.3043 -34.6696 -179.7677 -0.3125 -0.2643 179.1909 -179.8909 -0.3694 0.5968 -179.8817 137.3884 -41.5128 -43.2403 137.8586 179.8313 -0.6297 0.4493 179.9883 -179.624 -0.1991 -0.255 179.1699 -179.9233 -1.0944 -1.0093 177.8196 -0.1902 179.806 -179.6456 0.3506 -0.457 179.5496 -179.9817 0.0249 -179.801 0.2028 0.3333 -179.663 -179.8601 0.1332 -0.0126 179.9807 179.7192 -0.346 0.1805 -179.8847 -0.0606 179.8873 -179.4849 0.463 179.9702 0.0656 0.0353 -179.8692 0.1707 -179.9249 -179.7773 0.1271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44351 LenC2= 7275 LenP2D= 23633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.01D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00726 0.01062 0.01738 0.01768 0.01847 0.01973 0.02006 0.02040 0.02048 0.02052 0.02076 0.02082 0.02093 0.02095 0.02099 0.02107 0.02120 0.02125 0.02132 0.02140 0.02156 0.02217 0.02286 0.02688 0.09954 0.10607 0.15654 0.15961 0.15997 0.16000 0.16000 0.16000 0.16000 0.16006 0.16017 0.16034 0.16067 0.16181 0.16606 0.21249 0.22040 0.22063 0.22231 0.22848 0.23173 0.23804 0.24207 0.24972 0.25038 0.25725 0.26112 0.28136 0.29955 0.33901 0.34353 0.34395 0.34427 0.34611 0.34743 0.34783 0.34811 0.34918 0.35002 0.35065 0.35303 0.35574 0.35902 0.36594 0.39497 0.40877 0.41447 0.41704 0.41854 0.44535 0.44821 0.45267 0.45576 0.46103 0.46737 0.46937 0.48999 0.51437 0.57733 RFO step: Lambda=-3.45124032D-08. 1 2 0.00117060 0.00000081 0.00000049 0.00000005 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 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 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 3.45579 2.64658 2.76996 2.77443 2.70229 2.68801 2.77995 2.69594 2.69751 2.59201 2.07811 2.07663 2.64673 2.06950 2.66541 2.07366 2.68559 2.67729 2.06797 2.06728 2.65304 2.06950 2.66009 2.06867 2.65924 2.67789 2.07017 2.06626 2.09241 2.09244 2.07798 2.05310 2.15756 2.07853 2.04710 2.06374 2.16075 2.05870 2.21608 1.99907 2.06804 2.20885 2.00276 2.07158 2.11818 2.09534 2.06966 2.13190 2.07597 2.07532 2.01185 2.17992 2.09142 2.09722 2.11982 2.06615 2.08056 2.08667 2.11596 2.09391 2.09354 2.09573 2.10975 2.09500 2.07844 2.07097 2.07517 2.13704 2.11334 2.09278 2.07706 2.05362 2.11106 2.11850 1.94203 1.94169 1.83440 1.91386 1.91517 1.91523 3.13990 -0.00122 1.06844 -1.07125 3.14024 0.00184 -3.13890 -3.14067 0.00177 3.14110 0.00016 0.00042 -3.14053 -3.14072 0.00061 0.00001 3.14133 3.13398 -0.00748 -0.00828 3.13345 3.14130 -0.00044 0.00033 -3.14140 -3.14152 -0.00116 -0.00059 3.13977 3.14146 -0.00028 -0.00101 3.14044 -0.00029 3.14153 3.14067 -0.00070 -0.00056 3.14038 3.14130 -0.00094 -3.14143 -0.00006 -0.00028 3.14109 -3.14139 0.00086 0.00070 -3.14024 -3.14107 0.00020 0.00066 -3.14125 0.00032 3.14137 -3.14004 0.00101 3.14080 -0.00042 -0.00046 3.14150 0.00020 3.14143 -3.14085 0.00037 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 -0.00009 0.00009 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00004 0.00004 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00008 -0.00005 -0.00002 0.00005 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00000 0.00004 0.00005 0.00002 -0.00007 0.00000 0.00002 -0.00002 0.00006 -0.00006 0.00000 0.00001 0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00010 -0.00017 0.00001 0.00004 0.00001 0.00005 -0.00009 0.00000 -0.00013 -0.00004 -0.00015 0.00001 -0.00011 0.00001 0.00012 -0.00004 0.00007 0.00105 0.00087 0.00116 0.00098 -0.00001 0.00009 -0.00012 -0.00001 -0.00001 0.00001 0.00010 0.00012 -0.00024 -0.00006 -0.00010 0.00008 0.00001 -0.00007 0.00012 0.00004 0.00005 0.00003 -0.00006 -0.00008 -0.00006 0.00001 0.00000 0.00008 0.00004 0.00006 -0.00003 -0.00001 0.00004 0.00007 -0.00007 -0.00003 -0.00004 0.00002 -0.00006 0.00000 0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00002 -0.00007 -0.00004 0.00006 0.00002 -0.00005 -0.00003 0.00002 0.00003 -0.00003 0.00005 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00007 -0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00014 0.00007 -0.00003 -0.00004 -0.00001 0.00005 -0.00004 0.00004 0.00000 -0.00004 0.00007 -0.00006 -0.00001 0.00000 0.00002 -0.00003 0.00005 -0.00004 -0.00001 0.00001 -0.00008 0.00007 -0.00002 -0.00002 0.00005 -0.00006 0.00005 0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00003 -0.00002 -0.00003 0.00005 0.00003 -0.00001 -0.00001 -0.00005 0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00005 -0.00013 0.00045 0.00044 0.00043 -0.00133 -0.00104 -0.00111 -0.00082 -0.00006 -0.00010 -0.00027 -0.00031 0.00013 -0.00008 0.00033 0.00012 0.00155 0.00169 0.00138 0.00152 -0.00021 -0.00016 -0.00005 0.00000 0.00019 0.00041 0.00002 0.00024 0.00036 0.00021 0.00006 -0.00009 0.00001 0.00011 0.00005 0.00015 -0.00013 0.00001 0.00008 0.00022 0.00003 -0.00006 0.00020 0.00010 0.00005 -0.00010 -0.00014 -0.00029 0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00013 -0.00021 -0.00008 -0.00001 -0.00009 -0.00001 -0.00008 -0.00002 0.00006 -0.00014 -0.00006 -0.00003 0.00011 -0.00005 -0.00005 0.00003 0.00002 -0.00003 0.00000 0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00012 0.00003 0.00001 -0.00004 -0.00003 0.00003 0.00000 0.00002 0.00007 -0.00009 0.00005 -0.00001 -0.00004 0.00000 0.00003 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00005 0.00005 -0.00001 -0.00005 0.00006 -0.00004 0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00003 0.00004 0.00002 0.00000 -0.00005 -0.00002 0.00002 -0.00005 -0.00030 0.00046 0.00048 0.00045 -0.00128 -0.00113 -0.00111 -0.00096 -0.00010 -0.00025 -0.00027 -0.00042 0.00013 0.00004 0.00029 0.00020 0.00259 0.00256 0.00253 0.00250 -0.00022 -0.00007 -0.00016 -0.00001 0.00018 0.00043 0.00012 0.00037 0.00011 0.00015 -0.00004 -0.00001 0.00003 0.00004 0.00018 0.00019 -0.00008 0.00005 0.00002 0.00014 -0.00003 -0.00005 0.00020 0.00018 0.00008 -0.00004 -0.00017 -0.00030 0.00008 0.00011 -0.00007 -0.00004 -0.00003 0.00016 -0.00027 -0.00008 0.00002 -0.00009 -0.00001 -0.00012 -0.00003 0.00008 -0.00021 -0.00010 3.45576 2.64669 2.76991 2.77438 2.70232 2.68804 2.77992 2.69594 2.69754 2.59204 2.07812 2.07663 2.64674 2.06949 2.66541 2.07366 2.68555 2.67725 2.06797 2.06728 2.65305 2.06950 2.66007 2.06865 2.65924 2.67789 2.07018 2.06625 2.09241 2.09245 2.07797 2.05297 2.15759 2.07853 2.04706 2.06371 2.16078 2.05870 2.21609 1.99914 2.06795 2.20890 2.00275 2.07154 2.11818 2.09537 2.06964 2.13194 2.07595 2.07530 2.01184 2.17987 2.09148 2.09721 2.11977 2.06621 2.08051 2.08669 2.11599 2.09393 2.09352 2.09574 2.10973 2.09500 2.07845 2.07100 2.07516 2.13702 2.11337 2.09279 2.07703 2.05363 2.11103 2.11853 1.94207 1.94171 1.83440 1.91382 1.91515 1.91525 3.13985 -0.00152 1.06889 -1.07077 3.14069 0.00057 -3.14003 3.14141 0.00081 3.14101 -0.00009 0.00015 -3.14094 -3.14059 0.00064 0.00030 3.14153 3.13657 -0.00492 -0.00574 3.13595 3.14108 -0.00050 0.00017 -3.14141 -3.14133 -0.00074 -0.00046 3.14013 3.14157 -0.00012 -0.00106 3.14044 -0.00026 3.14158 3.14084 -0.00050 -0.00064 3.14043 3.14132 -0.00080 -3.14147 -0.00011 -0.00009 3.14127 -3.14130 0.00082 0.00052 -3.14054 -3.14099 0.00031 0.00059 -3.14130 0.00030 3.14153 -3.14031 0.00092 3.14082 -0.00051 -0.00048 3.14138 0.00017 3.14150 -3.14106 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.005474 0.001171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.085895e-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 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 17 17 17 14 9 17 5 7 8 6 12 13 6 18 19 10 20 11 21 10 11 22 23 14 24 15 25 16 16 26 27 28 29 30 1.8287 1.4005 1.4658 1.4682 1.43 1.4224 1.4711 1.4266 1.4275 1.3716 1.0997 1.0989 1.4006 1.0951 1.4105 1.0973 1.4212 1.4168 1.0943 1.094 1.4039 1.0951 1.4077 1.0947 1.4072 1.4171 1.0955 1.0934 1.1073 1.1073 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 7 6 6 12 3 3 6 4 4 5 3 3 10 3 3 11 2 2 10 7 7 9 8 8 9 4 4 14 4 4 15 1 1 12 13 13 16 14 14 15 2 2 2 28 28 29 2 3 3 3 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 17 17 17 17 7 8 8 12 13 13 6 18 18 5 19 19 10 20 20 11 21 21 10 11 11 9 22 22 9 23 23 14 24 24 15 25 25 12 16 16 16 26 26 15 27 27 28 29 30 29 30 30 117.6337 123.6191 119.0909 117.29 118.2435 123.8016 117.9549 126.9718 114.5381 118.49 126.5576 114.7497 118.6927 121.3629 120.0542 118.5829 122.1487 118.9441 118.9072 115.2703 124.9001 119.8297 120.1616 121.4569 118.3815 119.2071 119.5572 121.2358 119.9722 119.9512 120.0766 120.8798 120.0346 119.0856 118.6578 118.8985 122.4436 121.0857 119.9075 119.0068 117.6639 120.9548 121.3813 111.2703 111.2509 105.1032 109.6563 109.7314 109.7344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 9 9 9 7 7 8 8 5 5 8 8 5 5 7 7 12 12 13 13 6 6 13 13 6 6 12 12 3 3 18 18 3 3 20 20 3 3 21 21 2 2 11 11 2 2 10 10 4 4 24 24 4 4 25 25 1 1 12 12 13 13 26 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 9 9 17 17 17 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 12 12 12 12 13 13 13 13 6 6 6 6 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 10 11 28 29 30 6 18 6 18 10 20 10 20 11 21 11 21 5 19 5 19 14 24 14 24 15 25 15 25 4 19 4 19 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 1 16 1 16 16 26 16 26 15 27 15 27 14 27 14 179.9031 -0.07 61.2168 -61.378 179.9226 0.1056 -179.8458 180.0527 0.1012 179.972 0.0091 0.024 -179.9388 -179.9499 0.0347 0.0005 179.9851 179.5639 -0.4284 -0.4742 179.5335 179.9833 -0.025 0.0191 -179.9892 -179.9956 -0.0666 -0.0336 179.8954 179.9922 -0.0158 -0.0581 179.934 -0.0163 179.9967 179.9471 -0.0399 -0.0322 179.9308 179.9831 -0.0539 -179.9908 -0.0034 -0.0163 179.9711 -179.9882 0.0495 0.0399 -179.9225 -179.9702 0.0112 0.0381 -179.9806 0.0185 179.9875 -179.9113 0.0578 179.9547 -0.0241 -0.0266 179.9945 0.0117 179.9904 -179.9576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.6128999999999 AuxInfo=1/0/N:17,15,13,16,5,6,7,8,10,11,12,3,4,14,9,1,2/E:(7,8)(9,10)/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/rA:30ClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s2;s7s9;s8s9;s4;s4;s1s12;s13;s14s15;s2;s5;s6;s7;s8;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.361257 0.000000 7.539190 4.159076 0.000000 3.997410 7.914214 3.848388 0.000000 6.286857 5.627094 1.468257 2.476931 0.000000 5.171698 6.461258 2.481105 1.470749 1.341510 0.000000 8.073927 3.604404 1.411046 4.479275 2.509229 3.037550 0.000000 8.451827 3.706363 1.403935 4.904581 2.480969 3.660538 2.428932 0.000000 10.087791 1.376493 2.788741 6.576318 4.256853 5.137468 2.408810 2.403811 0.000000 9.359091 2.319700 2.433720 5.853401 3.782141 4.397990 1.388239 2.808196 1.411294 0.000000 9.696570 2.470593 2.438502 6.196624 3.772511 4.861642 2.814735 1.397207 1.400398 2.455694 0.000000 2.693016 8.800748 4.887021 1.406702 3.629080 2.482001 5.439614 5.889202 7.498461 6.762503 7.139864 0.000000 4.499231 8.603146 4.490543 1.406093 3.061311 2.506904 5.198438 5.461243 7.251939 6.573313 6.794909 2.430681 0.000000 1.729669 10.153841 6.159618 2.408889 4.810038 3.752763 6.761130 7.116112 8.834816 8.106974 8.415787 1.393557 2.769563 0.000000 3.987969 9.995192 5.867855 2.433261 4.419766 3.786673 6.583123 6.783941 8.640097 7.962568 8.140722 2.808124 1.397631 2.398650 0.000000 2.695228 10.717256 6.601518 2.820281 5.159793 4.290957 7.278143 7.530756 9.367240 8.660245 8.884432 2.446502 2.427884 1.396591 1.398175 0.000000 12.312018 1.448025 5.083538 8.900626 6.523764 7.483949 4.824456 4.269214 2.420454 3.662586 2.874755 9.783311 9.550260 11.116012 10.924004 11.659870 0.000000 6.479710 6.180235 2.170381 2.731589 1.094571 2.124439 3.388873 2.711693 4.813261 4.555386 4.081735 3.950580 2.882274 4.924036 4.146184 5.035323 6.919052 0.000000 5.286681 6.267299 2.750850 2.170839 2.129529 1.093180 2.839809 4.017385 5.037235 4.117310 5.017408 2.741949 3.357561 4.091226 4.535972 4.846980 7.398122 3.104870 0.000000 7.632125 4.466853 2.168674 4.144741 2.729359 2.807051 1.090877 3.416806 3.400974 2.147735 3.905575 5.053216 4.877920 6.340284 6.214894 6.862881 5.778073 3.699625 2.385519 0.000000 8.329362 4.609120 2.164180 4.931883 2.689357 3.915274 3.419086 1.090660 3.392055 3.898855 2.150676 5.883977 5.372035 7.000401 6.595313 7.337101 4.935745 2.528324 4.478983 4.319852 0.000000 9.930199 2.496841 3.430362 6.539662 4.674915 5.110351 2.168491 3.895609 2.164507 1.087760 3.430450 7.390594 7.277520 8.732172 8.647599 9.316020 3.944227 5.506983 4.663363 2.500371 4.986251 0.000000 10.451797 2.778277 3.417325 7.044170 4.634219 5.776391 3.899112 2.154019 2.174642 3.443719 1.084401 7.960056 7.596026 9.199190 8.901623 9.646408 2.598404 4.778212 5.996327 4.989940 2.469151 4.330549 0.000000 2.841136 8.555978 4.915100 2.174192 3.877614 2.701483 5.351845 5.887665 7.315016 6.579789 7.032544 1.089411 3.423392 2.162932 3.897477 3.429722 9.540781 4.395810 2.601327 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3.914202 3.448313 9.990831 4.697491 2.352071 4.326031 6.750223 6.788149 8.533763 0.000000 5.720772 8.378827 4.202571 2.190947 2.809969 2.807245 5.359177 4.754112 6.983329 6.634090 6.164357 3.444733 1.094691 3.892048 2.162872 3.441892 9.057236 2.136818 3.880306 5.447593 4.310241 7.539660 6.757589 4.361402 0.000000 4.965793 10.837235 6.614721 3.456393 5.166912 4.725542 7.646583 7.239974 9.437915 8.984666 8.650302 3.914662 2.172408 3.409982 1.095487 2.171118 11.542843 4.618488 5.614632 7.535662 6.761963 9.816589 9.227374 5.009674 2.486027 0.000000 2.929458 12.052606 7.826873 3.965355 6.381964 5.435125 8.517921 8.779751 10.671024 9.917891 10.156803 3.452318 3.454997 2.181434 2.194849 1.093415 12.978139 6.223301 5.945941 8.084480 8.553076 10.554430 10.907979 4.345613 4.348406 2.517790 0.000000 12.928529 2.133572 5.218433 9.090677 6.586996 7.730836 5.128542 4.229231 2.776119 4.097733 2.879638 10.192688 9.534284 11.489453 10.923167 11.855184 1.107254 6.815813 7.785688 6.121522 4.750250 4.519246 2.389045 10.126570 8.911095 11.385513 12.922045 0.000000 12.925922 2.133347 5.219761 9.091568 6.588237 7.731682 5.128492 4.231845 2.776971 4.097196 2.882507 10.191574 9.537369 11.488591 10.925898 11.856017 1.107274 6.817156 7.786142 6.120626 4.753648 4.517564 2.393046 10.123839 8.916463 11.389616 12.922849 1.810218 0.000000 13.703111 2.048822 6.143230 10.045809 7.594468 8.616087 5.714736 5.368043 3.327174 4.431820 3.965702 11.031614 10.645720 12.384276 12.052204 12.884471 1.099618 7.980499 8.494044 6.583186 6.053188 4.482701 3.690305 10.826603 10.115603 12.598957 13.969982 1.804796 1.804847 0.000000 1.5173795 0.1163684 0.1081563 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44351 LenC2= 7218 LenP2D= 23363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.35D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1113.41077610874 -1113.49504372625 -0.084267617506 -1113.64224668169 -0.147202955440 -1113.65546947989 -0.013222798205 -1113.67922083769 -0.023751357797 -1113.68024926842 -0.001028430732 -1113.68029545509 -0.000046186669 -1113.68031610556 -0.000020650471 -1113.68043352240 -0.000117416843 -1113.68043330847 0.000000213933 -1113.68043370217 -0.000000393701 -1113.68043379033 -0.000000088156 -1113.68043380912 -0.000000018793 -1113.68043380975 -0.000000000628 -1113.68043380982 -0.000000000070 -1113.68043380981 0.000000000013 -1113.68043381 16 1.109909550783e+03 -4.828561367546e+03 1.497565452109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17022493e+00 -7.84172168e-01 6.40430523e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 8 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 -0.028196431 0.026980271 0.023123994 0.008927776 0.005537867 -0.003965604 -0.011035583 -0.004878079 0.000281947 0.009839041 0.003822963 -0.001212188 0.020481529 -0.010599756 -0.000135710 -0.020426776 0.010217570 -0.003290242 -0.004022241 0.006990429 -0.004173729 -0.000585520 -0.006427725 0.001648560 0.000042495 0.009081403 -0.008312895 -0.002653422 0.000162637 0.000670980 0.003371541 -0.002447183 0.003308140 0.000542682 0.002443511 -0.002038929 0.002572536 -0.008096775 -0.002815249 0.013495813 -0.012025769 -0.010324555 -0.002208015 -0.009194193 -0.004359441 -0.006586247 -0.003781261 -0.001242188 0.005940453 0.009418181 -0.008038384 -0.004884035 -0.001669983 0.003477947 0.004901984 0.003146169 0.002970783 -0.002251951 0.000551047 -0.002396206 -0.002331567 -0.002545133 0.001994869 0.002989519 0.001997016 -0.001895428 0.004397476 -0.003023304 0.003786711 0.001069506 0.002720727 0.001651007 0.003061337 -0.001380598 -0.002664308 -0.001781585 -0.002703025 -0.001886362 -0.003774974 0.000064950 0.000379510 0.002552533 -0.008804281 0.001583820 0.001141423 -0.001546642 0.009053215 0.005410706 -0.004011033 0.004819933 0.028196431 0.007577564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.69692779609 -1113.69695031205 -0.000022515956 -1113.69695035539 -0.000000043341 -1113.69695038632 -0.000000030937 -1113.69695040721 -0.000000020888 -1113.69695040837 -0.000000001160 -1113.69695040838 -0.000000000013 -1113.69695040840 -0.000000000020 -1113.69695041 8 1.109024472680e+03 -4.789709696371e+03 1.478563268096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 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 -100.698716 -18.801399 -9.972608 -9.966306 -9.957919 -9.929763 -9.919578 -9.918883 -9.918411 -9.917224 -9.915464 -9.914447 -9.913590 -9.913251 -9.912794 -9.910606 -9.910110 -9.177746 -7.003448 -6.989808 -6.989487 -0.976792 -0.808117 -0.786690 -0.763342 -0.729112 -0.700972 -0.687501 -0.673368 -0.660595 -0.633808 -0.577134 -0.562727 -0.553226 -0.535930 -0.500537 -0.486156 -0.470153 -0.444856 -0.438143 -0.420077 -0.415513 -0.410444 -0.405191 -0.391670 -0.383606 -0.382879 -0.371273 -0.354056 -0.352975 -0.346934 -0.335114 -0.320672 -0.317428 -0.308023 -0.305989 -0.290386 -0.286091 -0.265181 -0.263019 -0.235843 -0.228990 -0.219883 -0.180475 -0.085462 -0.046482 -0.044698 -0.024208 -0.012455 0.023865 0.036539 0.082915 0.084203 0.088253 0.094999 0.102643 0.112055 0.113709 0.134628 0.136459 0.142952 0.148186 0.153584 0.161831 0.171585 0.178547 0.186244 0.192315 0.209965 0.212215 0.223993 0.224511 0.231350 0.256004 0.258267 0.270071 0.276134 0.278024 0.283414 0.288609 0.290631 0.297760 0.302902 0.309866 0.321362 0.329308 0.332382 0.344116 0.347584 0.350127 0.361465 0.362811 0.367692 0.372361 0.380903 0.386694 0.390647 0.395175 0.400909 0.406763 0.412996 0.418103 0.418821 0.424301 0.431318 0.442208 0.460001 0.467802 0.480941 0.486932 0.495914 0.503031 0.503150 0.523772 0.543237 0.572497 0.588090 0.602142 0.613593 0.620694 0.634517 0.647703 0.660030 0.675474 0.693443 0.713128 0.724066 0.736189 0.759834 0.774162 0.779749 0.786988 0.853677 0.864129 0.888692 0.909361 0.920713 0.933753 0.945734 0.969992 0.978021 0.991521 1.009442 1.034741 1.037894 1.045873 1.064797 1.071363 1.088925 1.117548 1.130853 1.151304 1.181398 1.226427 1.254999 1.272890 1.293265 1.334904 1.350113 1.434069 1.468935 1.492905 1.774647 5.879041 5.911551 5.915344 8.814812 22.246808 22.385840 22.492710 22.505057 22.522306 22.539907 22.567395 22.598133 22.627343 22.675158 22.708499 22.727454 22.760287 22.770592 22.795514 41.548292 217.716401 137.016894 29.116454 15.956997 15.956248 15.958297 15.955197 15.954768 15.955371 15.955243 15.953681 15.954576 15.954317 15.954558 15.953799 15.954597 15.954280 15.954051 21.398073 20.479135 20.497473 20.497486 2.543174 1.841764 1.539596 2.194438 1.691170 1.649142 1.601947 1.852932 1.789685 1.677517 1.610478 1.417008 1.491496 1.618001 1.425825 1.483847 1.113412 1.378481 1.367623 1.165441 1.462568 1.413934 1.320435 1.365098 1.388618 1.420073 1.403536 1.017153 1.396580 1.039324 1.443311 1.591367 1.542694 1.323332 1.510049 1.619880 1.981953 2.385392 1.383482 1.144798 1.434523 1.661018 1.478645 1.435334 1.412368 1.408502 1.589002 2.649303 1.616683 1.897732 1.170184 1.266803 1.184492 1.696495 1.316858 1.693811 1.294264 1.188573 1.216501 1.405465 1.306210 1.492222 1.186799 1.311324 1.479809 1.505381 1.532652 1.103990 1.091419 1.379625 1.107727 1.612002 1.321900 1.502533 1.356907 1.301270 1.188086 1.525196 1.485623 1.484364 1.523785 1.357691 1.481915 1.519799 1.343690 1.725717 2.053976 1.422960 1.723007 1.474547 1.461156 1.812007 1.644168 2.168055 1.491824 2.380625 1.634355 1.502121 1.815745 2.035463 2.026302 1.475952 2.155343 2.315414 2.364590 1.932528 1.524491 1.523921 2.049055 1.546703 1.802077 2.038974 2.424952 2.372915 2.525250 2.511460 2.177911 2.773158 2.888663 2.773509 2.499824 2.726057 2.667052 3.216247 2.339978 2.352585 2.489554 2.368133 2.775445 2.629619 2.665603 2.951726 2.480002 2.717895 2.822093 2.898164 2.902007 2.939470 2.902560 2.905388 2.885790 2.884770 3.050454 2.497402 3.086059 2.835575 2.824287 2.892909 3.066790 3.181248 2.779606 2.797514 2.675098 2.745647 2.906639 2.724509 2.746749 2.816009 2.909861 2.933544 2.875219 5.373212 16.519548 16.516961 16.580467 34.859890 57.410585 57.405981 57.408129 57.390996 57.408077 57.407842 57.407558 57.399148 57.397411 57.398048 57.395981 57.398060 57.393920 57.381974 57.384362 105.841699 561.923366 1.109024472680D+03 PT1750.300S Sun Dec 3 11:35:37 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O 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 -0.026206 -0.257399 0.439637 0.448260 -0.320744 -0.330905 -0.375658 -0.397257 0.329803 -0.379249 -0.379259 -0.377639 -0.428646 -0.134032 -0.210913 -0.241172 -0.540341 0.241715 0.243276 0.248380 0.239562 0.257292 0.246496 0.267233 0.254641 0.233102 0.257205 0.223488 0.224013 0.245320 0.00000 -9.92976 -9.91958 -9.91888 -9.91841 -9.91722 -9.91546 -9.91445 -9.91359 -9.91325 -9.91279 -9.91061 -9.91011 -9.17775 -7.00345 -6.98981 -6.98949 -0.97679 -0.80812 -0.78669 -0.76334 -0.72911 -0.70097 -0.68750 -0.67337 -0.66059 -0.63381 -0.57713 -0.56273 -0.55323 -0.53593 -0.50054 -0.48616 -0.47015 -0.44486 -0.43814 -0.42008 -0.41551 -0.41044 -0.40519 -0.39167 -0.38361 -0.38288 -0.37127 -0.35406 -0.35298 -0.34693 -0.33511 -0.32067 -0.31743 -0.30802 -0.30599 -0.29039 -0.28609 -0.26518 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H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97457 1.01041 1.08681 0.93036 1.79392 1.79143 1.80222 0.22803 0.22823 0.22796 0.81049 0.77874 0.91005 0.79705 0.75343 0.98026 1.13233 0.85936 0.94614 0.90054 0.96965 1.15539 1.30313 0.16649 0.35225 0.47510 1.17435 0.81395 0.75458 0.41675 0.90931 0.90981 0.78938 -0.13323 -0.35692 0.20210 1.17440 0.81392 0.75998 0.41251 0.91331 0.91330 0.76385 -0.14035 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0.74858 0.68793 0.82684 0.84599 0.96234 0.14813 0.14313 0.18522 0.51836 0.26679 0.51795 0.26603 0.51763 0.25566 0.51603 0.25844 0.51138 0.23748 0.51551 0.24323 0.51190 0.23478 0.51754 0.25632 0.51526 0.25522 0.51142 0.23161 0.51152 0.26542 0.51150 0.26538 0.51280 0.23965 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O 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 -0.071817 -0.260392 0.519916 0.522350 -0.323112 -0.331124 -0.371870 -0.413719 0.318097 -0.363219 -0.369507 -0.374567 -0.407954 -0.105195 -0.216357 -0.249900 -0.536822 0.214852 0.216021 0.226713 0.225534 0.251139 0.241258 0.253316 0.226147 0.229520 0.256965 0.223057 0.223122 0.247550 0.00000 1.48687648e+00 -1.17201921e+00 1.90584842e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7793 -2.9790 0.4844 4.8365 -95.5809 -97.3123 -113.7394 0.5915 0.5641 -1.9393 6.6300 4.8986 -11.5286 0.5915 0.5641 -1.9393 324.1897 -45.7773 14.3712 38.0121 -128.7294 25.3231 43.3932 -10.6434 5.9667 -3.5295 -9857.3056 -926.0999 -161.7943 276.6633 -167.8019 284.4431 47.3706 -214.9802 63.9766 -1983.1822 -1951.9660 -207.0612 10.8107 -76.8855 68.2011 0 -1113.6969504 6.878E-9 1.795E-5 4.929226,3.6419883,-8.5712143,0.4397626,0.4194103,-1.4418223 C01 [X(C15H13Cl1O1)] 1.4868765 -1.1720192 0.1905848 @ -0.000022023 0.000020779 -0.000000260 0.000026007 0.000002125 -0.000005548 -0.000042982 0.000002673 0.000022311 0.000048557 -0.000005065 0.000014086 0.000023816 0.000011053 -0.000024186 -0.000016979 -0.000026670 0.000009129 0.000004973 -0.000000291 -0.000007222 0.000010536 0.000008137 -0.000008401 -0.000045051 -0.000030272 0.000020665 0.000021212 0.000015044 -0.000007143 0.000033221 0.000008937 0.000009522 -0.000025468 0.000035819 -0.000009809 -0.000029014 -0.000005300 -0.000003211 0.000041584 -0.000057150 0.000008983 0.000041610 -0.000004195 -0.000008539 -0.000047564 0.000019739 -0.000007247 -0.000022568 0.000000915 0.000004329 0.000001540 -0.000002269 -0.000013312 -0.000006773 0.000004102 0.000015764 0.000003425 0.000001970 -0.000004062 -0.000001584 0.000001331 -0.000002551 -0.000008394 -0.000002622 0.000008495 0.000001414 0.000003758 -0.000013012 0.000000195 -0.000008652 0.000006475 -0.000004622 -0.000002002 0.000001248 0.000001026 -0.000005296 -0.000001751 0.000010076 -0.000001502 0.000001086 0.000004528 0.000009308 0.000001231 -0.000000062 0.000002382 -0.000008496 -0.000000635 0.000003214 0.000001425 231.6128999999999 AuxInfo=1/0/N:17,15,13,16,5,6,7,8,10,11,12,3,4,14,9,1,2/E:(7,8)(9,10)/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/rA:30ClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s2;s7s9;s8s9;s4;s4;s1s12;s13;s14s15;s2;s5;s6;s7;s8;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000223508 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.6128999999999 0 1 AuxInfo=1/0/N:17,15,13,16,5,6,7,8,10,11,12,3,4,14,9,1,2/E:(7,8)(9,10)/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/rA:30ClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s2;s7s9;s8s9;s4;s4;s1s12;s13;s14s15;s2;s5;s6;s7;s8;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1003.inp" -scrdir="/scratch/" chk=000223508-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 000223508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 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 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 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 (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| 0.000108 0.000036 0.023697 0.006626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.124796e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1088.4250183556 204 472 204 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.6128999999999 AuxInfo=1/0/N:17,15,13,16,5,6,7,8,10,11,12,3,4,14,9,1,2/E:(7,8)(9,10)/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/rA:30ClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s2;s7s9;s8s9;s4;s4;s1s12;s13;s14s15;s2;s5;s6;s7;s8;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.672218 0.000000 7.792962 4.255758 0.000000 4.126829 8.100308 3.917457 0.000000 6.575427 5.723832 1.468168 2.539525 0.000000 5.267498 6.648994 2.541490 1.471085 1.371634 0.000000 7.991262 3.681172 1.429988 4.557109 2.554446 3.086300 0.000000 9.051941 3.756335 1.422435 5.027329 2.491899 3.791896 2.435859 0.000000 10.396759 1.400510 2.858892 6.729356 4.326202 5.291107 2.445710 2.438618 0.000000 9.331538 2.383363 2.468053 5.955602 3.831583 4.484519 1.400589 2.811942 1.421155 0.000000 10.271985 2.497825 2.479505 6.337610 3.803933 5.012734 2.829655 1.410473 1.416761 2.455597 0.000000 2.788868 9.026662 5.024880 1.426630 3.787237 2.487097 5.363970 6.263815 7.706927 6.747384 7.499486 0.000000 4.626219 8.805218 4.550932 1.427460 3.083364 2.556986 5.496741 5.363034 7.406055 6.854443 6.759203 2.445854 0.000000 1.828726 10.394138 6.313313 2.451017 4.983006 3.779759 6.747331 7.474309 9.057103 8.137174 8.765317 1.403927 2.797520 0.000000 4.105264 10.211387 5.956161 2.466115 4.488051 3.836463 6.859973 6.754648 8.812673 8.232346 8.156023 2.819175 1.407659 2.416614 0.000000 2.794945 10.961345 6.741393 2.871973 5.303082 4.341985 7.425594 7.721849 9.581515 8.825322 9.089507 2.463934 2.459569 1.407209 1.417077 0.000000 12.838179 1.465798 5.166200 9.083120 6.596204 7.677914 4.896351 4.303380 2.452408 3.727734 2.894195 10.126660 9.620969 11.456976 11.024411 11.898264 0.000000 6.903939 6.252017 2.169298 2.780751 1.099689 2.128309 3.490156 2.627675 4.861562 4.637349 4.037446 4.184041 2.772810 5.174536 4.142782 5.197426 6.926569 0.000000 5.209135 6.464692 2.790059 2.173767 2.129862 1.098905 2.783673 4.191244 5.193739 4.144565 5.214463 2.619090 3.492490 4.020848 4.639837 4.876931 7.641954 3.098633 0.000000 7.231051 4.534542 2.193802 4.212891 2.804813 2.813272 1.095132 3.437032 3.429284 2.151423 3.924609 4.757238 5.363961 6.161090 6.643057 7.007788 5.847066 3.878551 2.147645 0.000000 9.182228 4.654588 2.176757 5.063212 2.686764 4.058264 3.432987 1.097334 3.428794 3.909267 2.165624 6.413529 5.098277 7.496165 6.429331 7.541044 4.957374 2.349600 4.695523 4.350680 0.000000 9.688289 2.557291 3.466737 6.632727 4.731966 5.179616 2.181489 3.906002 2.166964 1.094324 3.435958 7.252799 7.657112 8.656551 9.000873 9.470398 4.020270 5.620633 4.639177 2.495772 5.003276 0.000000 11.211339 2.793493 3.460633 7.196726 4.661673 5.944731 3.923484 2.169904 2.193483 3.455799 1.093959 8.425492 7.466428 9.644203 8.836000 9.862639 2.596292 4.695671 6.238703 5.018504 2.480574 4.348316 0.000000 2.905053 8.787726 5.073790 2.189664 4.063503 2.692000 5.112382 6.423725 7.540339 6.434121 7.536906 1.095132 3.444731 2.170570 3.914202 3.448313 9.990830 4.697490 2.352071 4.326031 6.750222 6.788148 8.533763 0.000000 5.720772 8.378827 4.202572 2.190948 2.809970 2.807245 5.359178 4.754112 6.983329 6.634091 6.164357 3.444734 1.094691 3.892048 2.162872 3.441892 9.057236 2.136819 3.880305 5.447594 4.310241 7.539660 6.757590 4.361402 0.000000 4.965793 10.837235 6.614721 3.456393 5.166911 4.725541 7.646583 7.239974 9.437914 8.984666 8.650302 3.914661 2.172407 3.409982 1.095487 2.171117 11.542843 4.618488 5.614632 7.535662 6.761963 9.816589 9.227375 5.009673 2.486026 0.000000 2.929458 12.052605 7.826873 3.965355 6.381963 5.435124 8.517921 8.779751 10.671024 9.917891 10.156803 3.452318 3.454997 2.181434 2.194849 1.093415 12.978139 6.223301 5.945940 8.084480 8.553076 10.554430 10.907979 4.345613 4.348406 2.517790 0.000000 12.928530 2.133572 5.218433 9.090678 6.586997 7.730837 5.128542 4.229231 2.776120 4.097734 2.879639 10.192689 9.534285 11.489453 10.923168 11.855185 1.107254 6.815813 7.785688 6.121523 4.750251 4.519247 2.389045 10.126570 8.911096 11.385513 12.922045 0.000000 12.925923 2.133347 5.219761 9.091569 6.588238 7.731683 5.128492 4.231846 2.776972 4.097196 2.882507 10.191575 9.537369 11.488591 10.925899 11.856017 1.107274 6.817156 7.786143 6.120626 4.753648 4.517565 2.393046 10.123839 8.916463 11.389616 12.922849 1.810218 0.000000 13.703112 2.048822 6.143230 10.045809 7.594469 8.616087 5.714736 5.368043 3.327175 4.431820 3.965703 11.031615 10.645720 12.384276 12.052204 12.884471 1.099618 7.980499 8.494044 6.583186 6.053188 4.482701 3.690305 10.826603 10.115603 12.598957 13.969982 1.804797 1.804847 0.000000 C15H13ClO 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 0 231.6128999999999 AuxInfo=1/0/N:17,15,13,16,5,6,7,8,10,11,12,3,4,14,9,1,2/E:(7,8)(9,10)/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/rA:30ClOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s2;s7s9;s8s9;s4;s4;s1s12;s13;s14s15;s2;s5;s6;s7;s8;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5173797 0.1163684 0.1081563 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44351 LenC2= 7218 LenP2D= 23363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.35D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1113.45178490585 -1113.52149625124 -0.069711345397 -1113.65268802424 -0.131191773000 -1113.65826311923 -0.005575094987 -1113.69544281669 -0.037179697464 -1113.69684587640 -0.001403059701 -1113.69695114415 -0.000105267751 -1113.69699106267 -0.000039918520 -1113.69699279773 -0.000001735064 -1113.69700812151 -0.000015323782 -1113.69700820327 -0.000000081761 -1113.69700819273 0.000000010547 -1113.69700836546 -0.000000172735 -1113.69700837057 -0.000000005109 -1113.69700837097 -0.000000000404 -1113.69700837101 -0.000000000034 -1113.69700837100 0.000000000007 -1113.69700837 17 1.109023922285e+03 -4.789708342068e+03 1.478562393056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941028. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.63D-15 1.08D-09 XBig12= 1.53D+03 3.52D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.63D-15 1.08D-09 XBig12= 2.71D+02 2.94D+00. 90 vectors produced by pass 2 Test12= 9.63D-15 1.08D-09 XBig12= 1.45D+00 1.47D-01. 90 vectors produced by pass 3 Test12= 9.63D-15 1.08D-09 XBig12= 8.97D-04 2.83D-03. 72 vectors produced by pass 4 Test12= 9.63D-15 1.08D-09 XBig12= 1.47D-07 3.32D-05. 12 vectors produced by pass 5 Test12= 9.63D-15 1.08D-09 XBig12= 1.45D-11 3.24D-07. 2 vectors produced by pass 6 Test12= 9.63D-15 1.08D-09 XBig12= 2.50D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 446 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 423.551 1.587 171.607 -0.052 0.088 71.515 779.213 -3.818 366.781 -0.136 0.310 104.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1449.100S Sun Dec 3 11:43:30 2017 -100.69873 -18.80140 -9.97262 -9.96632 -9.95792 -9.92978 -9.91959 -9.91890 -9.91842 -9.91723 -9.91548 -9.91446 -9.91361 -9.91326 -9.91281 -9.91062 -9.91011 -9.17776 -7.00346 -6.98982 -6.98950 -0.97680 -0.80813 -0.78670 -0.76335 -0.72912 -0.70098 -0.68751 -0.67337 -0.66060 -0.63381 -0.57714 -0.56273 -0.55323 -0.53594 -0.50054 -0.48616 -0.47016 -0.44486 -0.43815 -0.42008 -0.41552 -0.41045 -0.40520 -0.39167 -0.38361 -0.38288 -0.37128 -0.35407 -0.35298 -0.34695 -0.33512 -0.32068 -0.31743 -0.30803 -0.30599 -0.29039 -0.28610 -0.26518 -0.26302 -0.23585 -0.22899 -0.21989 -0.18048 -0.08547 -0.04649 -0.04471 -0.02422 -0.01247 0.02385 0.03654 0.08291 0.08417 0.08824 0.09499 0.10263 0.11204 0.11368 0.13462 0.13645 0.14293 0.14818 0.15356 0.16183 0.17157 0.17853 0.18621 0.19230 0.20997 0.21220 0.22399 0.22449 0.23132 0.25588 0.25825 0.27002 0.27598 0.27798 0.28340 0.28857 0.29062 0.29774 0.30281 0.30981 0.32124 0.32932 0.33233 0.34410 0.34756 0.35015 0.36142 0.36273 0.36762 0.37233 0.38088 0.38667 0.39066 0.39514 0.40093 0.40666 0.41296 0.41804 0.41878 0.42425 0.43128 0.44222 0.46000 0.46780 0.48091 0.48693 0.49589 0.50301 0.50312 0.52375 0.54326 0.57248 0.58812 0.60215 0.61359 0.62071 0.63452 0.64775 0.66006 0.67550 0.69343 0.71318 0.72407 0.73618 0.75984 0.77416 0.77976 0.78700 0.85368 0.86412 0.88868 0.90931 0.92069 0.93370 0.94571 0.96998 0.97797 0.99147 1.00938 1.03476 1.03789 1.04584 1.06481 1.07135 1.08892 1.11755 1.13085 1.15127 1.18139 1.22640 1.25496 1.27280 1.29322 1.33484 1.35009 1.43404 1.46891 1.49285 1.77465 5.87911 5.91158 5.91535 8.81480 22.24680 22.38582 22.49270 22.50504 22.52229 22.53989 22.56738 22.59812 22.62733 22.67515 22.70849 22.72744 22.76028 22.77058 22.79550 41.54829 217.71639 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O 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 -0.071834 -0.260392 0.519846 0.522299 -0.323165 -0.331185 -0.371841 -0.413762 0.318170 -0.363290 -0.369493 -0.374572 -0.407946 -0.105175 -0.216411 -0.249876 -0.536775 0.214884 0.216053 0.226722 0.225580 0.251186 0.241246 0.253350 0.226159 0.229558 0.256980 0.223035 0.223105 0.247544 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 Cl O C C C C C C C C C C C C C C C -0.071834 -0.260392 0.519846 0.522299 -0.108281 -0.115132 -0.145118 -0.188183 0.318170 -0.112104 -0.128247 -0.121222 -0.181787 -0.105175 0.013147 0.007104 0.156908 0.00000 -1.55108922e+00 1.10244278e+00 2.61080147e-03 4.23550594e+02 1.58680643e+00 1.71607098e+02 -5.15869387e-02 8.83294597e-02 7.15148701e+01 -0.0023 -0.0017 -0.0010 4.0496 6.9165 13.9829 24.7012 43.7587 51.7224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5298 43.7123 51.7118 79.1879 115.6861 157.9180 179.8861 180.1492 183.5215 238.4730 239.9652 260.8558 331.2538 370.9936 387.7308 417.3434 421.5909 437.8548 482.0355 510.9684 520.2563 567.5688 614.3323 635.3249 675.7755 684.5681 734.1163 748.8260 785.3345 809.7130 831.4238 842.0566 863.8271 877.5087 891.9451 905.5155 942.0778 965.7629 973.5997 980.1107 984.6634 985.6516 1000.4637 1073.3657 1093.7815 1112.2179 1114.8998 1158.1279 1179.7108 1180.3560 1201.7352 1230.5041 1250.9347 1289.6837 1296.9731 1310.1211 1328.3357 1375.8080 1388.7380 1420.1824 1432.7036 1436.8266 1468.0817 1469.7215 1473.7679 1505.1171 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