Gaussian 09 GINC-KIMIK2080 CBGUSER 000274217 EM64L-G09RevD.01 12-Mar-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 273.62969999999984 0 1 AuxInfo=1/0/N:20,18,19,13,9,15,16,11,8,17,7,5,10,12,14,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:34ClOON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s5;s1s7;s8s10;s4;s9;s3s12;s12;s14;s4s13;s15;s16s18;s2;s7;s8;s9;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29622.inp" -scrdir="/scratch/" chk=000274217.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 000274217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 12 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 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 20 10 6 20 14 34 12 17 6 7 9 8 10 21 11 22 13 23 11 24 14 15 17 25 16 18 26 19 27 28 19 29 30 31 32 33 1.7255 1.3928 1.4514 1.3762 0.9904 1.4184 1.2989 1.4138 1.4032 1.4671 1.4011 1.3967 1.0918 1.3957 1.0896 1.3411 1.0971 1.3976 1.0902 1.4204 1.4115 1.4748 1.0954 1.402 1.3947 1.094 1.3951 1.0858 1.1043 1.3997 1.0886 1.0901 1.0936 1.0965 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 14 12 6 6 7 2 2 5 5 5 10 6 6 11 5 5 13 1 1 7 8 8 10 4 4 14 9 9 17 3 3 12 12 12 18 14 14 19 4 4 13 15 15 19 16 16 18 2 2 2 31 31 32 2 3 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 20 20 20 20 20 20 20 34 17 7 9 9 5 8 8 10 21 21 11 22 22 13 23 23 7 11 11 10 24 24 14 15 15 17 25 25 12 16 16 18 26 26 19 27 27 13 28 28 19 29 29 18 30 30 31 32 33 32 33 33 114.3662 111.8822 123.6077 117.9131 120.3744 121.679 121.0922 116.5207 122.1999 119.4414 120.1941 120.3595 119.2842 119.4784 121.2328 123.8398 113.9857 122.1734 118.7277 118.7921 122.48 118.6783 120.6544 120.6672 127.8185 115.0193 117.1622 121.8049 122.3573 115.8362 116.7618 121.1623 122.0759 121.0716 118.4985 120.4298 118.9539 120.5382 120.5079 117.0972 126.8044 116.0982 120.4092 119.7035 119.8873 120.3272 119.7133 119.9595 109.6381 102.0171 110.9012 111.2283 111.3915 111.2972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 20 20 6 6 6 34 34 17 17 12 12 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 5 5 21 21 6 6 22 22 5 5 23 23 1 1 7 7 4 4 15 15 4 4 14 14 9 9 25 25 3 3 12 12 12 12 26 26 14 14 27 27 15 15 29 29 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 6 6 20 20 20 14 14 12 12 17 17 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 5 8 31 32 33 12 16 14 15 13 28 2 8 2 8 10 21 10 21 13 23 13 23 11 22 11 22 1 11 1 11 10 24 10 24 17 25 17 25 8 24 8 24 3 16 3 16 18 26 18 26 4 28 4 28 19 27 19 27 19 29 19 29 18 30 18 30 16 30 16 30 -76.4469 108.4203 -64.3423 177.687 59.0804 -179.4962 0.5985 0.9343 -179.1152 179.9465 0.098 -175.0618 -0.2092 2.8681 177.7207 0.2346 179.4216 -177.6668 1.5202 142.465 -37.1696 -39.6845 140.6809 174.8602 -4.3691 -0.2141 -179.4434 179.9684 0.1617 0.7828 -179.024 0.599 -179.5225 179.8143 -0.3072 179.6628 -0.8101 -0.7317 178.7955 179.6068 -0.2718 -0.5866 179.5348 0.0972 -179.9985 -179.8525 0.0519 179.9954 0.033 -0.0485 179.9891 176.0031 -4.1319 -3.5531 176.3118 179.8863 -0.1514 -0.0139 179.9484 0.0079 -179.9652 179.9696 -0.0036 -0.0291 179.9669 -179.9914 0.0046 0.0323 -179.9636 -179.9946 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59114 LenC2= 9383 LenP2D= 29703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.10D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00357 0.00507 0.01093 0.01534 0.01712 0.01815 0.01882 0.01929 0.02029 0.02031 0.02052 0.02058 0.02073 0.02103 0.02106 0.02110 0.02121 0.02130 0.02136 0.02141 0.02158 0.02292 0.02336 0.02388 0.02612 0.02892 0.03043 0.04715 0.10118 0.10647 0.14990 0.15177 0.15830 0.15936 0.15984 0.16001 0.16001 0.16008 0.16017 0.16086 0.16128 0.16195 0.16308 0.17742 0.20992 0.21939 0.21954 0.22102 0.22449 0.22639 0.23207 0.23743 0.24317 0.24773 0.24927 0.25158 0.25913 0.26778 0.28518 0.33083 0.33990 0.34097 0.34134 0.34318 0.34358 0.34454 0.34716 0.34753 0.34808 0.34944 0.35045 0.35400 0.35446 0.37168 0.37619 0.37949 0.39989 0.41138 0.41529 0.41840 0.42480 0.43931 0.44973 0.45179 0.45761 0.45967 0.46180 0.47302 0.49087 0.50037 0.50312 0.56774 0.60386 0.61902 0.71747 RFO step: Lambda=-1.19010509D-08. 1 2 0.00113302 0.00000051 0.00000027 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.45222 2.64938 2.76833 2.66276 1.87106 2.66797 2.50362 2.71636 2.68987 2.76689 2.67308 2.64879 2.06561 2.66888 2.06589 2.60274 2.07308 2.66023 2.06633 2.71765 2.69621 2.74148 2.07409 2.67076 2.65906 2.06821 2.66703 2.07691 2.08280 2.67399 2.06843 2.06956 2.09206 2.07804 2.09204 2.06049 1.92745 2.18297 2.05240 2.08720 2.14358 2.01702 2.15334 2.11282 2.10266 2.09138 2.08914 2.09934 2.11110 2.07274 2.20976 2.01053 2.06289 2.07845 2.07663 2.12810 2.07104 2.10522 2.10692 2.24670 2.00206 2.03441 2.13415 2.13599 2.01305 2.06465 2.10533 2.11320 2.14026 2.02285 2.12007 2.10424 2.08555 2.09339 2.07296 2.15590 2.05433 2.08569 2.09731 2.10018 2.08856 2.08963 2.10500 1.94168 1.83296 1.94222 1.91473 1.91594 1.91467 3.13871 -0.00213 -1.07120 -3.14145 1.07128 3.12439 -0.01588 0.03937 -3.10765 -3.13963 0.00321 3.14129 -0.00104 0.00135 -3.14098 0.00048 -3.13880 3.14036 0.00109 -3.12007 0.01885 0.02326 -3.12100 -3.14142 0.00002 0.00097 -3.14078 -3.14018 0.00017 -0.00091 3.13945 -0.00030 3.14083 3.14145 -0.00061 -3.14044 0.00379 0.00389 -3.13506 3.14009 -0.00104 -0.00027 -3.14140 -0.00419 3.13608 -3.14028 0.00000 -3.13958 0.00161 -0.00271 3.13848 -3.13317 0.00724 0.00596 -3.13682 -3.14082 -0.00144 0.00212 3.14151 0.00329 -3.14003 -3.13788 0.00198 -0.00159 3.14039 -3.14097 0.00101 -0.00105 3.14015 -3.14091 0.00029 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00005 0.00004 0.00003 -0.00002 -0.00008 -0.00014 -0.00008 -0.00009 0.00027 0.00031 -0.00017 -0.00021 -0.00003 -0.00006 -0.00003 0.00003 -0.00009 -0.00003 -0.00006 -0.00014 0.00000 -0.00007 -0.00046 -0.00042 -0.00053 -0.00048 0.00008 0.00015 0.00001 0.00009 0.00004 0.00005 0.00012 0.00013 -0.00003 0.00004 -0.00010 -0.00004 -0.00004 -0.00009 -0.00008 -0.00014 0.00001 -0.00006 -0.00001 -0.00007 -0.00001 -0.00005 0.00003 -0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00005 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00005 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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0.00002 -0.00005 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00005 0.00000 -0.00004 0.00000 0.00002 0.00002 0.00006 0.00002 -0.00005 -0.00004 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00006 0.00003 -0.00002 0.00004 -0.00002 -0.00006 0.00005 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00005 -0.00004 -0.00002 0.00002 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00008 -0.00009 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00005 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00008 0.00005 0.00000 0.00019 0.00017 -0.00030 -0.00022 -0.00023 0.00048 0.00054 -0.00059 -0.00067 -0.00001 -0.00011 0.00007 0.00009 0.00019 0.00021 -0.00006 -0.00010 -0.00019 -0.00023 -0.00078 -0.00065 -0.00065 -0.00052 -0.00006 0.00002 -0.00008 -0.00001 0.00002 0.00002 0.00007 0.00007 0.00004 0.00000 -0.00003 -0.00008 -0.00002 -0.00006 -0.00015 -0.00019 -0.00001 0.00004 -0.00001 0.00004 0.00001 -0.00004 0.00010 0.00004 0.00002 0.00006 -0.00005 -0.00001 -0.00009 -0.00001 -0.00006 0.00003 -0.00005 -0.00002 0.00000 0.00004 0.00001 0.00002 -0.00003 -0.00002 -0.00004 0.00001 -0.00008 -0.00002 0.00004 -0.00002 0.00003 -0.00003 3.45219 2.64943 2.76834 2.66273 1.87105 2.66798 2.50364 2.71642 2.68989 2.76684 2.67305 2.64878 2.06562 2.66889 2.06589 2.60275 2.07308 2.66026 2.06633 2.71766 2.69621 2.74151 2.07409 2.67076 2.65907 2.06821 2.66704 2.07690 2.08280 2.67398 2.06844 2.06956 2.09207 2.07805 2.09203 2.06053 1.92751 2.18300 2.05238 2.08725 2.14356 2.01696 2.15339 2.11283 2.10268 2.09135 2.08915 2.09933 2.11114 2.07272 2.20978 2.01055 2.06286 2.07851 2.07659 2.12809 2.07106 2.10525 2.10688 2.24670 2.00205 2.03443 2.13416 2.13607 2.01295 2.06463 2.10536 2.11319 2.14025 2.02287 2.12007 2.10423 2.08557 2.09338 2.07291 2.15590 2.05437 2.08569 2.09733 2.10017 2.08858 2.08962 2.10499 1.94171 1.83297 1.94221 1.91465 1.91599 1.91467 3.13890 -0.00196 -1.07150 3.14151 1.07105 3.12488 -0.01535 0.03878 -3.10831 -3.13965 0.00311 3.14135 -0.00095 0.00154 -3.14077 0.00042 -3.13890 3.14017 0.00085 -3.12085 0.01820 0.02261 -3.12152 -3.14148 0.00003 0.00088 -3.14079 -3.14017 0.00019 -0.00084 3.13951 -0.00025 3.14083 3.14142 -0.00069 -3.14047 0.00373 0.00373 -3.13525 3.14008 -0.00101 -0.00028 -3.14136 -0.00418 3.13604 -3.14018 0.00004 -3.13956 0.00167 -0.00276 3.13846 -3.13326 0.00724 0.00590 -3.13679 -3.14087 -0.00145 0.00212 3.14154 0.00330 -3.14001 -3.13791 0.00196 -0.00163 3.14040 -3.14104 0.00099 -0.00101 3.14013 -3.14089 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.004803 0.001133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.801879e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 20 10 6 20 14 34 12 17 6 7 9 8 10 21 11 22 13 23 11 24 14 15 17 25 16 18 26 19 27 28 19 29 30 31 32 33 1.8268 1.402 1.4649 1.4091 0.9901 1.4118 1.3249 1.4374 1.4234 1.4642 1.4145 1.4017 1.0931 1.4123 1.0932 1.3773 1.097 1.4077 1.0935 1.4381 1.4268 1.4507 1.0976 1.4133 1.4071 1.0945 1.4113 1.0991 1.1022 1.415 1.0946 1.0952 1.1071 1.0997 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 14 12 6 6 7 2 2 5 5 5 10 6 6 11 5 5 13 1 1 7 8 8 10 4 4 14 9 9 17 3 3 12 12 12 18 14 14 19 4 4 13 15 15 19 16 16 18 2 2 2 31 31 32 2 3 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 20 20 20 20 20 20 20 34 17 7 9 9 5 8 8 10 21 21 11 22 22 13 23 23 7 11 11 10 24 24 14 15 15 17 25 25 12 16 16 18 26 26 19 27 27 13 28 28 19 29 29 18 30 30 31 32 33 32 33 33 118.0572 110.4345 125.0749 117.5939 119.5879 122.8181 115.5668 123.3773 121.0559 120.4736 119.8273 119.699 120.2832 120.9572 118.7595 126.6101 115.1947 118.195 119.0865 118.9821 121.9314 118.662 120.6205 120.7175 128.7266 114.7096 116.5631 122.2776 122.3832 115.339 118.2958 120.6266 121.0776 122.6279 115.9009 121.4712 120.5642 119.4932 119.9425 118.7717 123.5241 117.7042 119.5013 120.1671 120.3316 119.6657 119.7267 120.6076 111.2499 105.0209 111.281 109.7061 109.7753 109.7025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 20 20 6 6 6 34 34 17 17 12 12 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 5 5 21 21 6 6 22 22 5 5 23 23 1 1 7 7 4 4 15 15 4 4 14 14 9 9 25 25 3 3 12 12 12 12 26 26 14 14 27 27 15 15 29 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 6 6 20 20 20 14 14 12 12 17 17 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 5 8 31 32 33 12 16 14 15 13 28 2 8 2 8 10 21 10 21 13 23 13 23 11 22 11 22 1 11 1 11 10 24 10 24 17 25 17 25 8 24 8 24 3 16 3 16 18 26 18 26 4 28 4 28 19 27 19 27 19 29 19 29 18 30 18 30 16 30 16 179.8349 -0.1218 -61.3754 180.008 61.3796 179.0146 -0.9101 2.2557 -178.055 -179.8877 0.1842 179.9825 -0.0597 0.0771 -179.9651 0.0273 -179.8399 179.9294 0.0622 -178.767 1.0801 1.3328 -178.8201 -179.9902 0.001 0.0554 -179.9534 -179.9193 0.0098 -0.0519 179.8772 -0.017 179.9565 179.9916 -0.0349 -179.9342 0.2172 0.2228 -179.6258 179.9137 -0.0598 -0.0155 -179.989 -0.2402 179.6842 -179.9246 -0.0003 -179.8846 0.0924 -0.1555 179.8214 -179.5173 0.415 0.3413 -179.7264 -179.9558 -0.0823 0.1215 179.995 0.1882 -179.9107 -179.7875 0.1136 -0.0911 179.9309 -179.964 0.0579 -0.0602 179.9176 -179.9611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 AuxInfo=1/0/N:20,18,19,13,9,15,16,11,8,17,7,5,10,12,14,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:34ClOON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s5;s1s7;s8s10;s4;s9;s3s12;s12;s14;s4s13;s15;s16s18;s2;s7;s8;s9;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.866052 0.000000 9.578860 6.713000 0.000000 7.556561 6.191534 2.911843 0.000000 3.997829 2.443897 6.198144 4.845658 0.000000 4.477293 1.392821 7.021616 5.982398 1.413807 0.000000 2.691623 3.700123 7.034899 5.281916 1.403210 2.413561 0.000000 3.986292 2.376070 8.409570 7.227773 2.464340 1.401080 2.817823 0.000000 5.195602 2.876477 4.731189 3.599489 1.467051 2.499729 2.506673 3.798581 0.000000 1.725520 4.141014 8.405439 6.644478 2.417921 2.751774 1.396675 2.402816 3.775327 0.000000 2.693272 3.657597 9.032873 7.519451 2.837246 2.413316 2.449583 1.395716 4.303393 1.397602 0.000000 8.940403 7.322534 2.381611 1.418412 6.180266 7.261846 6.670883 8.553280 4.849997 8.044375 8.905076 0.000000 5.574299 4.090945 4.145010 2.367999 2.478280 3.668897 3.053920 4.886251 1.341060 4.420671 5.196480 3.716938 0.000000 9.888799 7.608532 1.376247 2.549542 6.806657 7.765195 7.475136 9.124734 5.371545 8.865700 9.623024 1.420410 4.478440 0.000000 9.576680 8.510361 3.657874 2.386992 7.208510 8.345656 7.529168 9.572521 5.986250 8.858660 9.807734 1.411511 4.737998 2.416705 0.000000 11.234986 8.945739 2.419991 3.812841 8.208559 9.153352 8.861290 10.518590 6.771629 10.253327 11.024226 2.469416 5.868922 1.401954 2.810096 0.000000 6.981386 5.028363 2.737183 1.298948 3.837435 4.905281 4.490836 6.212484 2.461322 5.872568 6.627976 2.395571 1.474781 3.008649 3.612492 4.404413 0.000000 10.950042 9.716625 4.156412 3.689122 8.534664 9.641715 8.895962 10.900336 7.258755 10.236609 11.176049 2.443300 6.057090 2.780634 1.394725 2.424351 4.824364 0.000000 11.709200 9.910237 3.678820 4.244769 8.973943 10.000820 9.488128 11.326962 7.595426 10.866336 11.727800 2.831694 6.532355 2.409482 2.424992 1.395132 5.142345 1.399671 0.000000 6.672791 1.451370 6.444097 5.902555 3.141858 2.390489 4.425360 3.349159 3.220903 4.982334 4.576583 6.948800 4.116841 7.242493 8.071288 8.523708 4.873821 9.230365 9.431517 0.000000 2.835987 4.602058 6.769392 4.791153 2.168386 3.412139 1.091763 3.909379 2.739889 2.164261 3.432647 6.159509 2.845292 7.060279 6.907262 8.408977 4.182228 8.269132 8.935571 5.220998 0.000000 4.863514 2.577788 9.097946 8.103430 3.440953 2.157032 3.907107 1.089614 4.656112 3.403022 2.170806 9.390350 5.796157 9.884524 10.444976 11.262646 7.052146 11.749275 12.120366 3.473014 4.998739 0.000000 6.016608 2.618656 4.394415 4.001286 2.159704 2.729452 3.362249 4.092633 1.097070 4.513512 4.829628 5.053346 2.137481 5.283256 6.328589 6.646871 2.721959 7.496121 7.632796 3.044586 3.687038 4.785394 0.000000 2.843366 4.537697 10.122397 8.572322 3.927319 3.408541 3.433212 2.165212 5.393416 2.167047 1.090192 9.966513 6.267179 10.706941 10.835070 12.107570 7.707838 12.211342 12.793520 5.440442 4.325146 2.516556 5.898914 0.000000 5.093744 4.699308 4.918802 2.550375 2.759916 4.027812 2.885890 5.052745 2.137890 4.178287 5.119428 3.967546 1.095351 4.993114 4.708080 6.327802 2.186952 6.091636 6.783756 4.683050 2.459891 6.027526 3.121525 6.131097 0.000000 9.084722 8.586259 4.536035 2.553991 7.086489 8.270657 7.241949 9.406784 6.016181 8.506146 9.517337 2.159337 4.694786 3.408491 1.093988 3.904084 3.852642 2.165101 3.418397 8.153599 6.558572 10.316993 6.534731 10.501685 4.412492 0.000000 11.989225 9.335187 2.676822 4.708475 8.804928 9.665820 9.547115 11.052679 7.343159 10.936725 11.640513 3.450696 6.578918 2.165950 3.895884 1.085791 5.105011 3.410854 2.159481 8.929898 9.153746 11.742130 7.068970 12.729685 7.152101 4.989871 0.000000 7.588782 4.897790 2.062105 2.150684 4.138925 5.027843 4.996634 6.398497 2.672554 6.355578 6.974589 2.761647 2.197121 2.821457 4.142113 4.191241 1.104302 5.163379 5.183803 4.793205 4.822567 7.146678 2.465244 8.064196 3.138510 4.611017 4.683163 0.000000 11.523613 10.627146 5.245018 4.539913 9.351173 10.487002 9.616224 11.703290 8.139019 10.921106 11.907190 3.425199 6.886306 3.869279 2.152937 3.408621 5.749869 1.088646 2.159347 10.111568 8.936430 12.572559 8.454809 12.916981 6.789571 2.488249 4.308087 6.180476 0.000000 12.781586 10.940942 4.568638 5.334076 10.056000 11.069105 10.574810 12.402873 8.668444 11.953869 12.815969 3.921769 7.619918 3.399676 3.410789 2.154607 6.221130 2.161318 1.090096 10.436921 10.012134 13.184250 8.670157 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S 0.74381 1.22405 0.97429 1.00997 1.08613 0.92539 1.80190 1.79187 1.79533 0.22704 0.22794 0.22788 0.91674 0.78809 0.82960 0.91840 0.72350 0.80566 1.13227 0.85946 0.93814 0.90407 1.29208 1.02976 1.13054 0.40806 0.20276 0.38629 1.13225 0.85948 0.94388 0.89554 1.18126 1.29377 1.00050 0.42204 0.51554 0.22125 1.15972 0.83029 0.88603 0.73981 0.93456 0.84998 1.15190 -0.05301 0.28940 0.25895 1.17431 0.81384 0.75649 0.40311 0.91841 0.86807 0.84091 -0.11308 -0.07594 0.06816 1.17439 0.81385 0.76784 0.33791 0.94574 0.82072 0.78705 0.01022 0.08899 0.11166 1.17433 0.81394 0.74912 0.54262 0.91722 0.88891 0.82910 0.07529 0.17094 0.18661 1.17435 0.81402 0.75310 0.53656 0.92410 0.88013 0.82976 0.10692 0.14200 0.18530 1.17436 0.81395 0.75461 0.53152 0.91832 0.77212 0.93406 0.02670 0.27303 0.11315 1.17436 0.81394 0.75059 0.62500 0.95071 0.82573 0.82595 0.02111 0.05424 0.13966 1.17435 0.81406 0.75270 0.51048 0.93946 0.86159 0.82981 0.13192 0.04082 0.14829 1.17431 0.81404 0.76211 0.35363 0.86255 0.83038 0.91464 -0.00146 0.21820 0.02061 1.17443 0.81394 0.75989 0.52486 0.91958 0.75457 0.93413 0.04137 0.20453 0.11670 1.17441 0.81388 0.77792 0.28854 0.89940 0.82337 0.82705 -0.04791 0.18554 -0.01764 1.17441 0.81398 0.75870 0.54297 0.93026 0.74875 0.93141 0.01481 0.22518 0.18678 1.17429 0.81411 0.74622 0.52006 0.90309 0.82167 0.93259 0.04006 0.27236 0.17653 1.17444 0.81403 0.77527 0.52333 0.90275 0.73049 0.94551 0.00137 0.21517 0.20248 1.17435 0.81417 0.75242 0.51019 0.92735 0.78411 0.92281 0.03391 0.23948 0.07418 1.17440 0.81413 0.75773 0.50969 0.94497 0.76155 0.90978 0.13672 0.22307 -0.02173 1.17435 0.81427 0.75015 0.68321 0.91386 0.78480 0.94789 0.16217 0.10408 0.19224 0.51276 0.21076 0.51306 0.22740 0.51169 0.22825 0.51370 0.22964 0.51283 0.21480 0.51242 0.22530 0.51772 0.25845 0.50813 0.21181 0.51846 0.24774 0.51804 0.25035 0.51845 0.25986 0.51581 0.25105 0.51716 0.24158 0.47903 0.15502 -2.9004 2.6686 2.4707 4.6517 -103.2355 -123.0436 -118.3448 5.4426 -9.8475 2.2272 11.6391 -8.1690 -3.4702 5.4426 -9.8475 2.2272 -219.3068 37.7746 98.3048 -21.2975 53.2973 60.7633 -108.0078 8.2890 35.5389 -25.5144 -10679.3691 -1223.0921 -1034.9221 449.8388 193.9429 426.9489 -390.5424 247.2327 -386.7955 -2370.2294 -2099.5473 -402.4900 -109.1543 113.4510 93.7287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 AuxInfo=1/0/N:20,18,19,13,9,15,16,11,8,17,7,5,10,12,14,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:34ClOON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s5;s1s7;s8s10;s4;s9;s3s12;s12;s14;s4s13;s15;s16s18;s2;s7;s8;s9;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.027803 0.000000 9.873428 6.572014 0.000000 7.603727 6.273141 2.992545 0.000000 4.128023 2.402341 6.304961 4.928275 0.000000 4.627697 1.401990 7.081279 6.159683 1.437438 0.000000 2.791350 3.698862 7.217092 5.305914 1.423415 2.447004 0.000000 4.107680 2.479628 8.487639 7.402337 2.482941 1.414535 2.826927 0.000000 5.323001 2.765449 4.842553 3.658376 1.464177 2.507675 2.535551 3.811574 0.000000 1.826834 4.201234 8.584295 6.698005 2.452446 2.800864 1.401681 2.425600 3.810325 0.000000 2.794852 3.756637 9.168222 7.643543 2.868288 2.451604 2.456357 1.412308 4.332036 1.407735 0.000000 9.007984 7.355255 2.444341 1.411828 6.249774 7.405260 6.707104 8.699699 4.901389 8.102690 9.016346 0.000000 5.639718 4.136044 4.237287 2.389579 2.538919 3.810511 3.058476 5.016253 1.377313 4.457732 5.288417 3.731577 0.000000 10.062114 7.555448 1.409072 2.569410 6.887437 7.863032 7.576966 9.232927 5.445645 8.976641 9.739713 1.438118 4.519255 0.000000 9.575003 8.629960 3.723520 2.390192 7.296069 8.548484 7.541093 9.776442 6.048242 8.901254 9.942578 1.426771 4.761225 2.437001 0.000000 11.408022 8.912232 2.451933 3.827897 8.300615 9.266022 8.969874 10.641275 6.858430 10.371036 11.151487 2.482733 5.915671 1.413307 2.806460 0.000000 7.064855 4.979119 2.854853 1.324860 3.862760 4.977385 4.508113 6.284932 2.477031 5.905888 6.687169 2.428628 1.450731 3.073386 3.651743 4.476338 0.000000 10.976880 9.840391 4.239434 3.713929 8.641969 9.853878 8.937577 11.114813 7.346625 10.303157 11.326770 2.486082 6.103238 2.830376 1.407115 2.443554 4.894679 0.000000 11.827496 9.966785 3.742957 4.277473 9.087762 10.175975 9.580106 11.508720 7.697243 10.974640 11.881128 2.873375 6.592741 2.453132 2.437874 1.411331 5.228334 1.415013 0.000000 6.891028 1.464940 7.696887 7.686003 3.749249 2.458388 4.904868 2.871402 4.229349 5.099792 4.283601 8.708156 5.596924 8.788205 10.018427 10.102045 6.376145 11.189533 11.227787 0.000000 2.904290 4.581885 6.998503 4.725706 2.183732 3.445353 1.093072 3.919817 2.775031 2.162797 3.438291 6.136211 2.766746 7.158733 6.814150 8.511014 4.169320 8.220923 8.983161 5.879826 0.000000 4.957130 2.758072 9.180419 8.338198 3.477635 2.187917 3.920051 1.093224 4.693926 3.412085 2.162283 9.593063 5.971207 10.026398 10.724438 11.422248 7.165290 12.038493 12.358299 2.550125 5.012837 0.000000 6.259249 2.316975 4.432240 3.996699 2.171365 2.653515 3.477783 4.065660 1.097028 4.623714 4.883231 5.039053 2.127964 5.290194 6.328042 6.673589 2.682953 7.524671 7.673898 3.693614 3.850277 4.759013 0.000000 2.926386 4.655787 10.260910 8.702020 3.961703 3.445661 3.444786 2.182528 5.425490 2.179432 1.093454 10.083803 6.362427 10.828368 10.977543 12.239448 7.771071 12.368859 12.952605 4.939431 4.335295 2.495307 5.957647 0.000000 5.049106 4.875268 5.009341 2.563748 2.849186 4.265441 2.822851 5.272414 2.172760 4.183431 5.249567 3.974692 1.097560 5.026616 4.720432 6.360082 2.161517 6.120329 6.827750 6.335085 2.162313 6.310055 3.123101 6.265387 0.000000 8.964072 8.726745 4.583105 2.512757 7.130638 8.468310 7.169752 9.603588 6.025956 8.475747 9.615715 2.144225 4.666227 3.413015 1.094450 3.900426 3.835584 2.187645 3.441587 10.159761 6.332880 10.604008 6.486855 10.609807 4.374481 0.000000 12.223923 9.250899 2.684455 4.735384 8.902890 9.750800 9.691445 11.151436 7.441051 11.084580 11.770579 3.472929 6.638580 2.175957 3.905504 1.099051 5.188516 3.440582 2.179036 10.339719 9.319742 11.862252 7.108435 12.863664 7.198426 4.999392 0.000000 7.782240 4.724348 2.144758 2.140785 4.169407 5.032871 5.087246 6.420200 2.705251 6.445549 7.036734 2.755058 2.192290 2.848437 4.148003 4.238529 1.102172 5.206277 5.242799 6.010746 4.946159 7.183726 2.442141 8.130140 3.129055 4.568996 4.745313 0.000000 11.492422 10.789861 5.333967 4.563995 9.456337 10.720885 9.630875 11.938385 8.221948 10.963989 12.057584 3.470901 6.927173 3.924924 2.173939 3.438423 5.815601 1.094568 2.182812 12.164350 8.836690 12.894546 8.481145 13.074875 6.811099 2.528574 4.349073 6.221974 0.000000 12.909839 10.993389 4.622828 5.372154 10.173500 11.243553 10.675254 12.585337 8.774442 12.069635 12.973375 3.968505 7.685031 3.441708 3.435420 2.173496 6.311600 2.186249 1.095161 12.225445 10.073131 13.422024 8.715111 14.046029 7.919757 4.358227 2.502952 6.275330 2.525382 0.000000 6.872547 2.132429 8.374534 8.244965 4.119652 2.784049 5.131062 2.861080 4.756334 5.150153 4.204944 9.300864 6.109531 9.430578 10.579073 10.748887 6.959394 11.769596 11.847397 1.107073 6.142004 2.350766 4.328371 4.729441 6.772350 10.676043 11.006881 6.651476 12.724169 12.850703 0.000000 7.892828 2.047020 7.371360 7.787472 4.448701 3.330443 5.728417 3.942908 4.607915 6.079889 5.351133 8.670174 5.912816 8.569658 10.037211 9.814940 6.462941 11.121021 11.020950 1.099651 6.628877 3.644040 3.842205 6.036141 6.776560 10.294941 9.940129 5.919339 12.138154 11.972494 1.804396 0.000000 6.872481 2.132804 8.352399 8.260285 4.121822 2.784547 5.132838 2.859920 4.758908 5.150767 4.204282 9.314585 6.119744 9.428345 10.606296 10.748259 6.967777 11.795843 11.860840 1.107060 6.143623 2.347496 4.322518 4.727814 6.788976 10.712986 10.995745 6.651526 12.758515 12.863957 1.811217 1.804345 0.000000 10.784401 7.112479 0.990122 3.970013 7.100428 7.760813 8.090440 9.174780 5.651660 9.437269 9.942957 3.278728 5.164502 1.984950 4.421057 2.491555 3.818082 4.681160 3.896696 8.119550 7.928996 9.796615 5.113247 11.031148 5.977844 5.369899 2.292500 3.009209 5.759703 4.599760 8.814163 7.671342 8.779487 0.000000 0.5478933 0.1023307 0.0862952 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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59114 LenC2= 9216 LenP2D= 28970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.42D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1281.84714139978 -1281.93547385729 -0.088332457509 -1282.10287166113 -0.167397803845 -1282.11250237783 -0.009630716702 -1282.13488337213 -0.022380994297 -1282.13603705318 -0.001153681048 -1282.13607818482 -0.000041131638 -1282.13608865275 -0.000010467932 -1282.13604121346 0.000047439290 -1282.13603886764 0.000002345822 -1282.13604174813 -0.000002880491 -1282.13604174013 0.000000008001 -1282.13604176562 -0.000000025496 -1282.13604176698 -0.000000001362 -1282.13604176705 -0.000000000068 -1282.13604176708 -0.000000000026 -1282.13604177 16 1.277772424441e+03 -5.910086105384e+03 1.899833233683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14112341e+00 1.04989411e+00 9.72034937e-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 33 34 17 8 8 7 6 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 1 0.013556077 -0.035277456 -0.028224569 0.000215185 -0.002791249 0.010681164 0.010399895 0.004765869 0.023391166 -0.022479362 -0.001540704 -0.007770955 -0.004593552 0.002902973 0.002693152 0.008906907 -0.003203799 0.005980422 -0.001899928 -0.002640132 -0.006042040 0.001116213 0.001685286 0.001264059 0.026478850 0.003938047 0.015366001 -0.009219174 0.017246157 0.013478278 0.009204693 0.001298985 -0.001462618 0.009073867 -0.002175484 -0.009469849 -0.034958321 -0.005091789 -0.006770152 -0.003461523 -0.000604088 -0.003150566 0.001041548 -0.001358446 -0.006154286 0.002194450 -0.000256990 -0.000822679 0.034765309 -0.000588881 0.006148205 -0.006543362 -0.002116285 -0.010418827 -0.013228693 0.000594620 0.000680198 -0.000975393 0.005075357 0.012459813 -0.000669703 -0.001615232 0.000287363 0.001090653 0.001886637 0.001826944 -0.004605914 0.002801249 0.000667630 0.002303230 -0.001156529 -0.001163807 0.000477879 0.001049685 -0.001586718 0.002747519 0.000245258 0.001443189 -0.002560307 0.001797503 0.007637734 -0.002683362 0.000066524 -0.003552807 -0.002780946 -0.000612880 -0.003173121 -0.003646935 0.000231574 0.000479038 0.002221230 0.006319157 -0.006507681 -0.004529553 0.008011517 -0.002546268 -0.007108208 0.001278099 -0.004679948 0.000150731 -0.000164550 -0.000987464 0.035277456 0.009470445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1282.15768150599 -1282.15773918006 -0.000057674072 -1282.15769705653 0.000042123529 -1282.15769704724 0.000000009289 -1282.15769724973 -0.000000202490 -1282.15769733639 -0.000000086662 -1282.15769734529 -0.000000008900 -1282.15769734709 -0.000000001800 -1282.15769734741 -0.000000000314 -1282.15769734740 0.000000000004 -1282.15769735 10 1.276815626648e+03 -5.846960329833e+03 1.868900443559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V V V V V V -100.698716 -18.806225 -18.805873 -13.989151 -9.978340 -9.975816 -9.964246 -9.962791 -9.939078 -9.930631 -9.928214 -9.925616 -9.922524 -9.920778 -9.915321 -9.914061 -9.911545 -9.904065 -9.903875 -9.903377 -9.177731 -7.003510 -6.989680 -6.989492 -0.982529 -0.982444 -0.840931 -0.810114 -0.772007 -0.764759 -0.728782 -0.695416 -0.685172 -0.675897 -0.665755 -0.636414 -0.601950 -0.574997 -0.564804 -0.542060 -0.519926 -0.500608 -0.492585 -0.489562 -0.457936 -0.451436 -0.429017 -0.425266 -0.423572 -0.417500 -0.409595 -0.394369 -0.386861 -0.383574 -0.372986 -0.371802 -0.361748 -0.353800 -0.345284 -0.337008 -0.320542 -0.319580 -0.315882 -0.314114 -0.306757 -0.296077 -0.289295 -0.275532 -0.265470 -0.262151 -0.234907 -0.213361 -0.204160 -0.191592 -0.180681 -0.099703 -0.047223 -0.035932 -0.032628 -0.012477 -0.003088 0.022187 0.030232 0.032668 0.080829 0.082445 0.101140 0.107304 0.111189 0.112183 0.130270 0.135561 0.138931 0.140533 0.149773 0.156697 0.158017 0.166676 0.169800 0.173206 0.187175 0.190021 0.207014 0.219740 0.220378 0.230859 0.235546 0.246816 0.259902 0.262322 0.267980 0.269849 0.272883 0.283432 0.287357 0.288903 0.291684 0.299894 0.311638 0.312744 0.326404 0.331090 0.334908 0.340771 0.343954 0.349341 0.355183 0.356573 0.363504 0.366395 0.371992 0.379969 0.383645 0.391225 0.399046 0.403698 0.404247 0.406272 0.414089 0.421072 0.427409 0.434105 0.435931 0.439344 0.447892 0.458732 0.469918 0.475932 0.493469 0.503636 0.506274 0.517559 0.537042 0.544939 0.556072 0.578755 0.582919 0.602115 0.611015 0.615464 0.627635 0.631460 0.637692 0.650576 0.661373 0.678021 0.685776 0.693416 0.721946 0.727656 0.747970 0.750273 0.768173 0.794008 0.807078 0.812069 0.837019 0.847137 0.874427 0.897572 0.908149 0.927117 0.940352 0.952117 0.967888 0.974369 0.984230 0.989138 1.010123 1.035166 1.044499 1.053530 1.060351 1.086656 1.101113 1.117943 1.134887 1.154422 1.186181 1.190473 1.210346 1.269195 1.274537 1.287435 1.356808 1.381460 1.422246 1.451631 1.466236 1.558386 1.730420 1.774003 5.879366 5.912449 5.916001 8.827338 22.250692 22.304166 22.466855 22.499780 22.517623 22.537533 22.566342 22.573679 22.628605 22.647979 22.660367 22.677796 22.708126 22.749594 22.765487 22.785680 31.567006 41.510893 41.545809 217.730901 137.016890 29.116409 29.116849 22.045689 15.955841 15.956443 15.955916 15.958298 15.955739 15.954021 15.954509 15.954806 15.954360 15.953475 15.954598 15.956256 15.954236 15.953867 15.955468 15.954823 21.398113 20.479082 20.497636 20.497487 2.535976 2.576694 1.923170 1.836909 1.603750 2.248889 1.670597 1.655442 1.899123 1.720401 1.741809 1.862214 1.620723 1.596019 1.539408 1.640037 1.674380 1.459770 1.356422 1.467825 1.543038 1.318325 1.618987 1.167954 1.429130 1.400523 1.346663 1.346580 1.329293 1.351724 1.404016 1.297412 1.041428 1.772750 1.772524 1.573485 1.417031 1.460897 1.400986 1.596557 1.914972 1.353014 2.061026 1.322493 2.383100 1.902632 1.181734 1.478197 1.743066 1.847323 1.550582 1.497898 1.472626 1.648819 1.591219 2.653644 1.659002 1.504990 1.947572 1.515193 1.199944 1.589552 1.502022 1.832768 1.885973 1.238999 1.367379 1.230495 1.277517 1.387019 1.353151 1.508424 1.186833 1.389873 1.791087 1.563650 1.899103 1.346117 1.774051 1.115572 1.318264 1.359811 1.414987 1.628566 1.616741 1.296416 1.325930 1.295743 1.284248 1.578108 1.820562 1.323797 1.351534 1.382140 1.425414 1.479322 1.726377 1.369237 1.761036 1.449464 2.043316 1.764546 1.390387 1.723876 1.546502 2.099949 1.695368 1.771073 1.492213 1.659127 2.218228 1.554910 1.863449 2.127676 2.153974 1.516783 2.223509 2.118510 1.539280 2.106416 1.920173 2.131221 2.340662 1.532702 2.384159 1.552703 2.271857 1.572876 2.623661 2.243184 2.421975 2.674935 2.231765 1.880673 2.727454 2.694427 2.293943 2.816752 2.217016 2.477050 2.729513 2.688799 2.627748 3.204052 2.483018 2.496948 2.447662 2.648139 2.647938 2.762770 2.445326 2.855662 3.062191 2.833353 2.700300 2.737589 2.841221 2.872433 2.926176 2.957455 2.903254 2.923675 2.998123 2.872299 2.997948 2.498521 2.629559 2.682889 2.816042 2.882216 3.109905 2.903240 2.599943 3.008986 2.693391 2.966906 3.157145 2.705004 2.881249 2.762938 2.905465 2.953190 3.082303 2.985157 3.053698 3.636695 5.058293 5.397602 16.519352 16.518172 16.578284 34.867136 57.410402 57.409750 57.405964 57.391844 57.407975 57.408127 57.405532 57.405985 57.400788 57.394861 57.395715 57.398173 57.397081 57.392477 57.381665 57.382698 80.067322 105.845236 105.841827 561.939227 1.276815626648D+03 PT8664.700S 2018-03-12T14:18:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O O N C 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 H -0.017581 -0.283447 -0.465511 -0.047622 0.345717 0.141632 -0.348088 -0.346237 -0.311837 -0.181294 -0.203489 0.050998 -0.244002 0.275425 -0.327256 -0.400981 -0.284844 -0.232979 -0.210327 -0.527014 0.276483 0.259546 0.260058 0.256664 0.272369 0.262283 0.223835 0.280062 0.233802 0.231603 0.221689 0.233137 0.241257 0.365949 0.00000 -9.97582 -9.96425 -9.96279 -9.93908 -9.93063 -9.92821 -9.92562 -9.92252 -9.92078 -9.91532 -9.91406 -9.91154 -9.90407 -9.90388 -9.90338 -9.17773 -7.00351 -6.98968 -6.98949 -0.98253 -0.98244 -0.84093 -0.81011 -0.77201 -0.76476 -0.72878 -0.69542 -0.68517 -0.67590 -0.66576 -0.63641 -0.60195 -0.57500 -0.56480 -0.54206 -0.51993 -0.50061 -0.49259 -0.48956 -0.45794 -0.45144 -0.42902 -0.42527 -0.42357 -0.41750 -0.40959 -0.39437 -0.38686 -0.38357 -0.37299 -0.37180 -0.36175 -0.35380 -0.34528 -0.33701 -0.32054 -0.31958 -0.31588 -0.31411 -0.30676 -0.29608 -0.28929 -0.27553 -0.26547 -0.26215 -0.23491 -0.21336 -0.20416 -0.19159 -0.18068 -0.09970 -0.04722 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0.82978 0.00701 0.20898 0.21612 1.17438 0.81419 0.75230 0.52193 0.91974 0.86027 0.83661 0.03697 0.15106 0.16770 1.17443 0.81416 0.75727 0.52259 0.93824 0.84111 0.81945 0.13676 0.08626 0.12678 1.17435 0.81431 0.74863 0.68830 0.86038 0.88049 0.89336 0.15345 0.15699 0.16449 0.51251 0.22868 0.51496 0.23988 0.51120 0.22536 0.51149 0.23368 0.51387 0.23972 0.51182 0.22770 0.51283 0.27572 0.51045 0.21233 0.51538 0.25373 0.51548 0.25553 0.51134 0.26370 0.51269 0.23974 0.51138 0.26390 0.48133 0.15694 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O O N C 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 H -0.069130 -0.275241 -0.463508 -0.068063 0.371954 0.188909 -0.319675 -0.348556 -0.299832 -0.139076 -0.243760 0.065273 -0.217540 0.255508 -0.322163 -0.377823 -0.286981 -0.235160 -0.217051 -0.534744 0.258806 0.245161 0.263440 0.254829 0.246407 0.260484 0.211452 0.277215 0.230893 0.228987 0.224957 0.247571 0.224727 0.361729 0.00000 -9.85477729e-02 1.67662779e+00 1.60128129e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2505 4.2616 4.0701 5.8982 -89.4379 -116.8331 -122.8020 7.5149 5.7031 10.8489 20.2531 -7.1421 -13.1111 7.5149 5.7031 10.8489 -129.6462 26.7883 155.6958 -30.0854 98.0147 132.6102 -35.9275 19.2804 68.8062 -21.1594 -10985.1795 -1228.3001 -1354.2474 187.7913 515.4543 -13.3847 -474.6563 447.1842 -509.9921 -2207.0763 -2369.5694 -379.7861 62.7297 193.5004 25.2751 0 -1282.1576973 9.733E-9 8.534E-6 15.0577042,-5.3099548,-9.7477494,5.5871442,4.2401081,8.0659041 C01 [X(C16H14Cl1N1O2)] -0.0985478 1.6766278 1.6012813 @ 0.000006360 -0.000004428 0.000005796 -0.000007704 0.000002113 0.000010556 -0.000009244 -0.000001665 -0.000010649 -0.000002531 -0.000003697 -0.000005316 -0.000033606 -0.000011822 0.000005667 0.000048380 0.000009720 -0.000001005 0.000007768 0.000000983 0.000003957 -0.000019789 0.000013920 0.000003216 0.000020561 0.000001535 -0.000003065 -0.000007680 -0.000007362 -0.000005211 0.000005735 -0.000006796 0.000005821 -0.000005206 -0.000012622 0.000004062 0.000008097 0.000001189 -0.000005339 0.000006231 0.000010195 0.000009377 0.000008733 0.000001338 -0.000005454 0.000003348 0.000003502 -0.000003736 0.000006735 0.000003230 0.000012460 -0.000004468 -0.000001615 0.000000656 -0.000000648 -0.000006070 -0.000002629 -0.000008381 0.000001209 -0.000010888 -0.000004135 -0.000005444 0.000005494 0.000002063 -0.000006005 -0.000006888 -0.000004468 0.000002876 -0.000002340 0.000001100 -0.000001904 -0.000000828 -0.000008009 -0.000002967 -0.000000873 0.000000090 -0.000003076 0.000002707 -0.000001618 0.000002545 -0.000004072 -0.000003363 0.000001783 -0.000005161 -0.000000462 -0.000003277 0.000001774 -0.000000936 -0.000000002 -0.000002326 -0.000004445 0.000009292 0.000008180 0.000001831 0.000007197 0.000002514 -0.000002467 0.000004252 -0.000003631 0.000002131 0.000001873 -0.000002827 273.62969999999984 AuxInfo=1/0/N:20,18,19,13,9,15,16,11,8,17,7,5,10,12,14,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:34ClOON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s5;s1s7;s8s10;s4;s9;s3s12;s12;s14;s4s13;s15;s16s18;s2;s7;s8;s9;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000274217 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.62969999999984 0 1 AuxInfo=1/0/N:20,18,19,13,9,15,16,11,8,17,7,5,10,12,14,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:34ClOON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s5;s1s7;s8s10;s4;s9;s3s12;s12;s14;s4s13;s15;s16s18;s2;s7;s8;s9;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18621.inp" -scrdir="/scratch/" chk=000274217-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 000274217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 12 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 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000115 0.000035 0.100393 0.029443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.618966e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1419.0865517809 236 548 236 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 AuxInfo=1/0/N:20,18,19,13,9,15,16,11,8,17,7,5,10,12,14,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:34ClOON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s5;s1s7;s8s10;s4;s9;s3s12;s12;s14;s4s13;s15;s16s18;s2;s7;s8;s9;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.027804 0.000000 9.873428 6.572013 0.000000 7.603727 6.273140 2.992545 0.000000 4.128024 2.402342 6.304960 4.928275 0.000000 4.627696 1.401991 7.081279 6.159683 1.437438 0.000000 2.791350 3.698862 7.217092 5.305914 1.423416 2.447004 0.000000 4.107680 2.479629 8.487640 7.402336 2.482942 1.414535 2.826927 0.000000 5.323000 2.765449 4.842553 3.658376 1.464176 2.507674 2.535551 3.811574 0.000000 1.826833 4.201235 8.584296 6.698006 2.452447 2.800864 1.401681 2.425601 3.810325 0.000000 2.794852 3.756638 9.168222 7.643543 2.868288 2.451604 2.456357 1.412308 4.332036 1.407735 0.000000 9.007985 7.355255 2.444341 1.411829 6.249774 7.405260 6.707105 8.699699 4.901389 8.102690 9.016346 0.000000 5.639719 4.136045 4.237287 2.389578 2.538919 3.810511 3.058477 5.016254 1.377314 4.457733 5.288418 3.731577 0.000000 10.062115 7.555448 1.409072 2.569410 6.887437 7.863032 7.576966 9.232927 5.445646 8.976641 9.739713 1.438118 4.519255 0.000000 9.575003 8.629960 3.723520 2.390193 7.296069 8.548484 7.541094 9.776442 6.048243 8.901255 9.942578 1.426771 4.761225 2.437002 0.000000 11.408022 8.912231 2.451933 3.827897 8.300615 9.266022 8.969874 10.641275 6.858430 10.371037 11.151486 2.482733 5.915671 1.413306 2.806460 0.000000 7.064855 4.979118 2.854853 1.324859 3.862760 4.977385 4.508113 6.284932 2.477031 5.905889 6.687169 2.428629 1.450731 3.073386 3.651743 4.476337 0.000000 10.976880 9.840390 4.239433 3.713929 8.641968 9.853878 8.937577 11.114813 7.346625 10.303157 11.326769 2.486081 6.103237 2.830376 1.407115 2.443554 4.894679 0.000000 11.827497 9.966785 3.742958 4.277474 9.087762 10.175975 9.580107 11.508720 7.697244 10.974641 11.881128 2.873375 6.592741 2.453133 2.437874 1.411332 5.228334 1.415013 0.000000 6.891028 1.464940 7.696887 7.686003 3.749249 2.458389 4.904868 2.871402 4.229349 5.099792 4.283601 8.708156 5.596924 8.788205 10.018427 10.102045 6.376145 11.189533 11.227788 0.000000 2.904290 4.581885 6.998503 4.725706 2.183733 3.445353 1.093073 3.919818 2.775030 2.162798 3.438291 6.136211 2.766746 7.158734 6.814150 8.511014 4.169321 8.220923 8.983162 5.879827 0.000000 4.957131 2.758072 9.180419 8.338197 3.477635 2.187917 3.920052 1.093224 4.693926 3.412086 2.162283 9.593063 5.971207 10.026398 10.724438 11.422247 7.165290 12.038493 12.358299 2.550124 5.012838 0.000000 6.259249 2.316975 4.432239 3.996698 2.171365 2.653515 3.477784 4.065660 1.097028 4.623715 4.883231 5.039053 2.127964 5.290194 6.328042 6.673589 2.682953 7.524670 7.673899 3.693614 3.850278 4.759013 0.000000 2.926385 4.655787 10.260910 8.702019 3.961703 3.445660 3.444786 2.182527 5.425489 2.179431 1.093454 10.083803 6.362427 10.828367 10.977543 12.239447 7.771070 12.368858 12.952605 4.939430 4.335295 2.495307 5.957647 0.000000 5.049107 4.875268 5.009340 2.563747 2.849185 4.265441 2.822852 5.272414 2.172759 4.183431 5.249567 3.974692 1.097560 5.026615 4.720432 6.360081 2.161517 6.120329 6.827750 6.335084 2.162313 6.310055 3.123101 6.265387 0.000000 8.964073 8.726745 4.583104 2.512758 7.130638 8.468310 7.169753 9.603589 6.025956 8.475748 9.615715 2.144225 4.666227 3.413016 1.094450 3.900426 3.835585 2.187644 3.441587 10.159761 6.332880 10.604008 6.486855 10.609807 4.374481 0.000000 12.223924 9.250898 2.684456 4.735384 8.902890 9.750801 9.691446 11.151437 7.441052 11.084581 11.770579 3.472929 6.638580 2.175957 3.905504 1.099051 5.188517 3.440582 2.179036 10.339720 9.319742 11.862252 7.108435 12.863664 7.198425 4.999392 0.000000 7.782241 4.724348 2.144758 2.140785 4.169406 5.032871 5.087247 6.420201 2.705252 6.445550 7.036734 2.755059 2.192290 2.848437 4.148003 4.238529 1.102172 5.206277 5.242800 6.010746 4.946159 7.183725 2.442140 8.130140 3.129055 4.568997 4.745313 0.000000 11.492422 10.789860 5.333966 4.563995 9.456337 10.720885 9.630875 11.938385 8.221947 10.963989 12.057584 3.470900 6.927172 3.924924 2.173938 3.438422 5.815601 1.094568 2.182811 12.164350 8.836689 12.894546 8.481145 13.074874 6.811099 2.528573 4.349073 6.221974 0.000000 12.909840 10.993389 4.622828 5.372155 10.173500 11.243553 10.675254 12.585337 8.774443 12.069636 12.973375 3.968505 7.685031 3.441708 3.435420 2.173496 6.311600 2.186249 1.095161 12.225445 10.073131 13.422024 8.715111 14.046028 7.919757 4.358227 2.502952 6.275330 2.525382 0.000000 6.872547 2.132429 8.374533 8.244964 4.119653 2.784050 5.131062 2.861081 4.756334 5.150153 4.204944 9.300864 6.109531 9.430578 10.579073 10.748887 6.959394 11.769596 11.847398 1.107072 6.142004 2.350765 4.328371 4.729441 6.772350 10.676043 11.006881 6.651476 12.724168 12.850703 0.000000 7.892827 2.047020 7.371360 7.787471 4.448701 3.330444 5.728417 3.942908 4.607915 6.079889 5.351133 8.670174 5.912816 8.569658 10.037211 9.814940 6.462940 11.121020 11.020951 1.099652 6.628877 3.644039 3.842205 6.036141 6.776560 10.294941 9.940129 5.919338 12.138153 11.972494 1.804395 0.000000 6.872481 2.132804 8.352399 8.260284 4.121822 2.784548 5.132839 2.859921 4.758908 5.150768 4.204282 9.314585 6.119745 9.428344 10.606296 10.748258 6.967777 11.795843 11.860840 1.107060 6.143624 2.347496 4.322519 4.727814 6.788976 10.712986 10.995745 6.651526 12.758514 12.863957 1.811218 1.804345 0.000000 10.784401 7.112479 0.990122 3.970012 7.100427 7.760813 8.090441 9.174781 5.651661 9.437270 9.942957 3.278728 5.164502 1.984949 4.421057 2.491555 3.818082 4.681160 3.896697 8.119550 7.928996 9.796614 5.113247 11.031148 5.977844 5.369899 2.292500 3.009209 5.759702 4.599760 8.814163 7.671342 8.779487 0.000000 C16H14ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.62969999999984 AuxInfo=1/0/N:20,18,19,13,9,15,16,11,8,17,7,5,10,12,14,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:34ClOON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s5;s1s7;s8s10;s4;s9;s3s12;s12;s14;s4s13;s15;s16s18;s2;s7;s8;s9;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5478933 0.1023307 0.0862952 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= 11628 NPrTT= 59114 LenC2= 9216 LenP2D= 28970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.42D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1281.88867714936 -1281.96469804514 -0.076020895788 -1282.12522864714 -0.160530601996 -1282.13413575894 -0.008907111798 -1282.15587726688 -0.021741507940 -1282.15741585614 -0.001538589258 -1282.15758094603 -0.000165089896 -1282.15762243028 -0.000041484248 -1282.15762871755 -0.000006287267 -1282.15773731230 -0.000108594754 -1282.15773735958 -0.000000047277 -1282.15773733373 0.000000025850 -1282.15773759342 -0.000000259689 -1282.15773761189 -0.000000018472 -1282.15773761332 -0.000000001429 -1282.15773761347 -0.000000000151 -1282.15773761344 0.000000000025 -1282.15773761348 -0.000000000034 -1282.15773761 18 1.276815617160e+03 -5.846960326964e+03 1.868900420410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728760. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 2.47D+03 4.61D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 3.71D+02 4.08D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.59D+00 1.34D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 8.53D-04 3.06D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 87 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.32D-07 3.33D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 14 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.18D-11 3.44D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.16D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 8.92D-15 Solved reduced A of dimension 511 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 524.163 21.872 233.126 -0.470 -1.803 79.743 1031.963 93.626 479.347 -1.736 -5.467 117.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2757.600S 2018-03-12T14:30:17.000+01:00 -100.69871 -18.80622 -18.80587 -13.98915 -9.97833 -9.97583 -9.96424 -9.96279 -9.93909 -9.93064 -9.92821 -9.92562 -9.92252 -9.92078 -9.91532 -9.91407 -9.91155 -9.90407 -9.90388 -9.90338 -9.17772 -7.00350 -6.98967 -6.98948 -0.98253 -0.98245 -0.84093 -0.81011 -0.77202 -0.76476 -0.72878 -0.69542 -0.68517 -0.67590 -0.66576 -0.63641 -0.60195 -0.57500 -0.56481 -0.54206 -0.51993 -0.50061 -0.49259 -0.48956 -0.45794 -0.45143 -0.42902 -0.42526 -0.42357 -0.41750 -0.40959 -0.39437 -0.38686 -0.38357 -0.37299 -0.37181 -0.36175 -0.35380 -0.34528 -0.33701 -0.32054 -0.31958 -0.31588 -0.31411 -0.30676 -0.29608 -0.28929 -0.27553 -0.26548 -0.26215 -0.23491 -0.21336 -0.20416 -0.19159 -0.18068 -0.09970 -0.04722 -0.03594 -0.03263 -0.01247 -0.00309 0.02218 0.03024 0.03265 0.08084 0.08243 0.10113 0.10730 0.11119 0.11219 0.13024 0.13555 0.13892 0.14053 0.14977 0.15669 0.15803 0.16666 0.16979 0.17321 0.18717 0.18997 0.20702 0.21975 0.22036 0.23084 0.23555 0.24680 0.25990 0.26227 0.26800 0.26978 0.27289 0.28341 0.28734 0.28885 0.29170 0.29989 0.31161 0.31271 0.32642 0.33110 0.33488 0.34079 0.34393 0.34935 0.35515 0.35657 0.36347 0.36638 0.37198 0.37997 0.38365 0.39120 0.39906 0.40370 0.40421 0.40628 0.41409 0.42104 0.42741 0.43411 0.43590 0.43936 0.44791 0.45875 0.46991 0.47594 0.49347 0.50368 0.50630 0.51760 0.53705 0.54496 0.55607 0.57880 0.58295 0.60212 0.61101 0.61550 0.62762 0.63146 0.63767 0.65060 0.66138 0.67803 0.68579 0.69339 0.72195 0.72765 0.74797 0.75030 0.76819 0.79397 0.80710 0.81206 0.83703 0.84714 0.87442 0.89760 0.90814 0.92710 0.94034 0.95208 0.96784 0.97435 0.98421 0.98908 1.01012 1.03517 1.04451 1.05352 1.06034 1.08661 1.10112 1.11798 1.13487 1.15438 1.18617 1.19037 1.21035 1.26915 1.27448 1.28742 1.35678 1.38141 1.42223 1.45159 1.46623 1.55841 1.73041 1.77404 5.87935 5.91238 5.91599 8.82735 22.25069 22.30416 22.46686 22.49978 22.51762 22.53753 22.56634 22.57368 22.62860 22.64797 22.66036 22.67780 22.70813 22.74959 22.76548 22.78568 31.56701 41.51089 41.54581 217.73091 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O O N C 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 H -0.069066 -0.275291 -0.463455 -0.068063 0.372033 0.189022 -0.319457 -0.348695 -0.300028 -0.139143 -0.243770 0.065240 -0.217528 0.255381 -0.322174 -0.377824 -0.286859 -0.235131 -0.217072 -0.534676 0.258755 0.245124 0.263527 0.254820 0.246441 0.260504 0.211453 0.277147 0.230880 0.229010 0.224938 0.247532 0.224701 0.361724 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N C C C C C C C C C C C C C C C C -0.069066 -0.275291 -0.101731 -0.068063 0.372033 0.189022 -0.060703 -0.103571 -0.036501 -0.139143 0.011050 0.065240 0.028913 0.255381 -0.061671 -0.166370 -0.009712 -0.004251 0.011939 0.162495 0.00000 -2.02813438e-01 2.31155226e+00 -1.72855620e-02 5.24162813e+02 2.18718834e+01 2.33125890e+02 -4.70178936e-01 -1.80287909e+00 7.97429950e+01 -0.0008 0.0009 0.0011 1.2869 2.6577 5.6350 14.9292 34.1885 34.5818 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7853 34.1841 34.5625 70.7305 79.2888 102.5560 130.2309 137.7722 153.9607 161.5936 222.1581 228.0395 242.9383 262.4358 296.7025 313.9480 342.8414 348.5548 360.8602 375.8491 392.6395 424.8045 463.1749 474.0395 477.6059 549.2566 554.8558 556.6781 566.7979 601.2677 620.9062 632.7971 724.6979 734.4223 735.9617 753.2301 759.5366 800.9387 842.8873 848.4001 881.3907 896.9633 897.2865 924.5196 935.3698 972.6254 978.3026 986.4694 1014.3010 1034.6903 1076.1581 1081.5284 1114.4707 1114.6464 1143.5091 1149.3231 1159.9089 1168.8036 1189.3798 1209.5678 1227.3831 1242.1483 1265.6122 1273.9012 1280.2624 1296.1783 1355.2334 1381.8620 1388.1200 1407.0352 1436.9130 1439.9893 1465.1600 1470.5536 1476.1077 1480.5266 1539.6276 1571.0278 1574.9032 1593.7151 1604.1623 1625.8858 2964.8226 3053.9373 3055.0116 3102.4457 3121.8078 3128.8361 3133.5958 3141.0203 3157.5939 3161.3579 3172.0036 3174.8363 3181.0777 3563.7475 5.1372 6.5075 5.4094 3.7446 3.8441 8.7375 3.9831 2.5580 4.9717 4.5307 6.6581 4.0010 1.1987 5.0057 3.1548 6.1372 3.5937 7.1504 3.8002 5.5266 1.2505 5.9432 3.0020 4.5207 3.2265 7.3618 4.6309 3.6681 4.0260 5.5009 7.1543 5.0923 3.2548 3.9760 4.3813 1.2681 5.7187 1.4999 1.4690 6.2659 1.4378 3.2491 2.6203 1.3498 1.3667 1.4522 1.3381 8.6740 1.1930 2.1512 2.2807 2.1086 1.2611 2.2350 1.4351 1.4349 2.2419 1.1074 1.6712 2.0583 3.1598 2.0905 1.6178 1.4530 1.4808 1.5463 1.9575 5.6472 4.1835 3.4187 1.6366 1.7006 1.6719 1.0496 2.1235 1.4533 5.8514 7.1273 6.1144 6.8939 6.5383 5.5212 1.0327 1.0890 1.1042 1.0891 1.0939 1.0998 1.0859 1.0875 1.0934 1.0875 1.0917 1.0997 1.0966 1.0657 0.0007 0.0045 0.0038 0.0110 0.0142 0.0541 0.0398 0.0286 0.0694 0.0697 0.1936 0.1226 0.0417 0.2031 0.1636 0.3564 0.2489 0.5118 0.2916 0.4600 0.1136 0.6319 0.3795 0.5985 0.4336 1.3085 0.8400 0.6697 0.7620 1.1717 1.6251 1.2014 1.0071 1.2636 1.3982 0.4239 1.9438 0.5669 0.6149 2.6573 0.6581 1.5402 1.2430 0.6798 0.7045 0.8094 0.7545 4.9732 0.7232 1.3569 1.5562 1.4532 0.9228 1.6361 1.1056 1.1167 1.7771 0.8913 1.3929 1.7743 2.8046 1.9004 1.5268 1.3893 1.4300 1.5306 2.1183 6.3535 4.7495 3.9877 1.9909 2.0776 2.1146 1.3374 2.7261 1.8769 8.1723 10.3644 8.9353 10.3165 9.9132 8.5993 5.3483 5.9842 6.0718 6.1764 6.2812 6.3433 6.2825 6.3216 6.4233 6.4037 6.4720 6.5310 6.5378 7.9745 0.2669 0.3898 2.7220 0.3538 1.3171 1.0158 9.3682 0.1043 0.7394 0.0032 1.2244 6.3263 0.1152 8.6118 0.9929 1.4316 3.0846 2.0139 0.2242 3.1307 137.5848 13.4799 4.4988 4.5549 0.2447 7.5296 18.8377 11.8499 1.2785 8.5571 16.1308 8.7223 0.9849 0.9764 0.5995 111.5231 7.5220 51.2448 1.7825 46.3479 13.4148 22.7292 14.4304 0.2777 3.8063 1.8886 1.6024 47.2080 80.0716 9.6792 72.2744 4.8297 0.4907 61.9330 43.5655 9.3038 17.4873 9.2848 9.6195 36.8997 164.2322 22.6907 2.3227 31.8014 41.3121 8.3996 29.9767 9.2597 32.4047 31.0420 56.5321 9.2736 144.5129 14.1538 17.0693 15.3909 47.9741 7.5722 11.4789 40.0110 8.6918 29.2117 93.6345 7.8194 44.1491 21.5503 5.4349 18.1290 27.6851 6.2131 22.1029 8.5532 1.2475 28.8908 8.2289 26.3524 17 8 8 7 6 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 1 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.02 0.33 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.01 0.14 0.00 -0.01 -0.22 0.00 0.01 0.15 0.00 0.00 -0.02 0.00 -0.02 -0.22 0.00 -0.01 -0.03 0.00 0.00 -0.15 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 -0.02 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