Gaussian 09 GINC-KIMIK2027 CBGUSER 000148310 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 229.04109999999991 0 1 AuxInfo=1/0/N:15,14,13,10,11,12,5,6,8,9,7,4,1,2,3/E:(5,6)(7,8)(13,14)/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:32ClClNC3CCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s8;s7;s1s5;s2s6;s9s10;s7;s9;s5;s5;s6;s6;s8;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29677.inp" -scrdir="/scratch/" chk=000148310.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000148310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 11 12 4 5 6 7 8 11 16 17 12 18 19 10 14 9 20 13 15 13 21 22 23 24 25 26 27 28 29 30 31 32 1.7815 1.7812 1.4123 1.4483 1.4486 1.3949 1.395 1.5207 1.0963 1.0968 1.5206 1.0964 1.0965 1.3949 1.4942 1.3949 1.0874 1.3949 1.4914 1.3948 1.0868 1.0939 1.0946 1.0928 1.0944 1.0868 1.0941 1.0966 1.0937 1.0953 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 5 3 3 7 3 3 3 11 11 16 3 3 3 12 12 18 4 4 10 4 4 9 8 8 13 7 7 13 1 1 1 5 5 22 2 2 2 6 6 24 9 9 10 7 7 7 27 27 28 9 9 9 30 30 31 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 6 6 7 8 8 11 16 17 16 17 17 12 18 19 18 19 19 10 14 14 9 20 20 13 15 15 13 21 21 5 22 23 22 23 23 6 24 25 24 25 25 10 26 26 27 28 29 28 29 29 30 31 32 31 32 32 120.364 120.3528 119.2803 120.7659 119.2355 119.9986 111.0136 110.8703 110.282 107.8217 110.5458 106.1729 111.0234 109.6169 112.0289 109.2609 107.7935 106.9958 120.0064 121.139 118.8545 119.9904 120.4615 119.5461 120.0052 120.0152 119.9796 119.9957 120.8617 119.1424 111.4179 106.6932 107.4328 111.9986 111.0599 108.0035 111.4218 107.4919 107.1658 113.0442 109.9207 107.5437 120.0036 120.705 119.2912 112.245 110.6068 110.8899 105.6363 109.9298 107.2925 111.0158 110.0662 111.2826 108.7705 106.9954 108.6093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 8 8 3 3 7 7 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 14 14 4 4 4 10 10 10 4 4 20 20 8 8 15 15 8 8 8 13 13 13 7 7 21 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 14 9 9 9 9 13 13 13 13 15 15 15 15 15 15 13 13 13 13 7 8 7 8 11 16 17 11 16 17 12 18 19 12 18 19 10 14 10 14 9 20 9 20 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 13 21 13 21 27 28 29 27 28 29 13 15 13 15 10 26 10 26 30 31 32 30 31 32 9 26 9 26 -120.0022 59.9975 59.3629 -120.6374 59.78 179.6043 -63.0924 -119.5919 0.2324 117.5357 119.774 -119.4188 -0.8012 -60.854 59.9532 178.5708 -179.9998 0.0151 0.0005 -179.9846 -179.9961 0.5159 0.0036 -179.4844 179.6358 -60.9411 59.9075 58.0103 177.4334 -61.718 -57.6441 61.779 -177.3725 -60.3705 60.8123 -179.0168 178.6125 -60.2048 59.9662 62.6786 -176.1387 -55.9677 0.0 179.8301 179.9854 -0.1845 38.8044 156.5081 -84.5827 -141.1809 -23.4771 95.432 -0.0083 179.9969 179.4844 -0.5104 0.0088 -179.8538 -179.9963 0.1411 -33.9125 86.5729 -152.9702 146.0927 -93.422 27.0349 -0.0047 179.8599 -179.8376 0.0269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 42559 LenC2= 8037 LenP2D= 25852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.29D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00440 0.00498 0.00536 0.00827 0.00894 0.01156 0.01604 0.01667 0.01931 0.02124 0.02152 0.02155 0.02161 0.02174 0.02282 0.02789 0.03987 0.04489 0.04901 0.05502 0.05668 0.05687 0.05735 0.05879 0.07137 0.07171 0.07287 0.07380 0.09151 0.09886 0.12758 0.13805 0.15113 0.15733 0.15954 0.15979 0.15995 0.15999 0.16000 0.16004 0.16015 0.16067 0.16096 0.16283 0.16352 0.19187 0.21227 0.22264 0.22455 0.22611 0.23129 0.23218 0.23729 0.23812 0.24650 0.24877 0.25125 0.27542 0.30263 0.30697 0.33029 0.33728 0.33827 0.33977 0.34009 0.34108 0.34148 0.34205 0.34246 0.34287 0.34307 0.34336 0.34378 0.34390 0.34462 0.35011 0.35165 0.35191 0.36109 0.37750 0.38695 0.39602 0.42290 0.43325 0.44972 0.46158 0.46580 0.49719 0.51973 RFO step: Lambda=-2.82708033D-08. 1 2 0.00055229 0.00000020 0.00000031 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.57562 3.56911 2.72302 2.78824 2.78372 2.70706 2.68536 2.90214 2.08945 2.09946 2.90938 2.10503 2.07934 2.67631 2.87123 2.67146 2.07158 2.67721 2.87186 2.66604 2.07372 2.07641 2.07723 2.08016 2.08273 2.07180 2.08812 2.08615 2.09483 2.08773 2.09272 2.08657 2.08520 2.09264 2.01857 2.09808 2.10053 2.08327 1.92382 1.88665 1.98634 1.88920 1.91438 1.85990 2.03041 1.91219 1.90180 1.84623 1.89700 1.86955 2.05720 2.13776 2.08696 2.13274 2.08287 2.06724 2.06251 2.10619 2.11397 2.13388 2.06611 2.08264 1.90465 1.84428 1.85305 1.96675 1.95397 1.93400 1.95456 1.83760 1.84180 1.97298 1.93026 1.92023 2.09609 2.09218 2.09479 1.93502 1.92654 1.96823 1.89192 1.87534 1.86356 1.94919 1.93717 1.94464 1.87069 1.88548 1.87313 -2.54250 0.54387 1.05321 -2.14360 1.11099 -3.11052 -1.04814 -2.46612 -0.40445 1.65794 1.72624 -2.46497 -0.42473 -0.97786 1.11412 -3.12883 3.12774 0.04048 0.04083 -3.04643 -3.11393 0.05606 -0.02709 -3.14029 -3.12754 -1.08456 1.10949 1.09554 3.13852 -0.95062 -0.92724 1.11575 -2.97340 -1.16032 0.91197 3.07390 2.99572 -1.21517 0.94676 0.99314 3.06544 -1.05582 -0.02785 -3.13329 3.06105 -0.04440 0.52242 2.61913 -1.58132 -2.56395 -0.46723 1.61550 -0.00166 -3.10901 3.11178 0.00444 0.01561 3.14042 3.12279 -0.03558 -0.63510 1.45130 -2.74545 2.54176 -1.65503 0.43141 -0.00060 -3.12539 3.10451 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0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00021 0.00019 0.00005 0.00003 0.00019 0.00018 0.00021 0.00036 0.00035 0.00038 0.00021 0.00022 0.00019 0.00004 0.00005 0.00003 -0.00011 -0.00018 -0.00010 -0.00017 0.00012 0.00012 0.00010 0.00010 0.00007 0.00006 0.00008 0.00006 0.00005 0.00007 0.00003 0.00003 0.00004 0.00018 0.00017 0.00021 0.00019 0.00018 0.00022 0.00018 0.00017 0.00021 0.00004 0.00003 0.00010 0.00010 -0.00014 -0.00014 -0.00017 -0.00021 -0.00021 -0.00024 -0.00004 -0.00005 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00003 -0.00011 -0.00009 -0.00007 -0.00012 -0.00010 -0.00008 0.00003 0.00004 0.00004 0.00005 0.00001 0.00008 -0.00005 0.00006 0.00012 0.00000 -0.00005 -0.00005 -0.00001 0.00000 -0.00005 0.00002 0.00002 -0.00003 0.00003 0.00001 0.00003 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00008 0.00012 0.00003 -0.00007 0.00004 -0.00003 0.00003 -0.00009 -0.00002 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-0.00007 0.00006 0.00014 0.00000 -0.00006 -0.00006 -0.00001 -0.00004 -0.00010 0.00001 0.00002 -0.00004 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00009 -0.00004 0.00012 0.00000 -0.00002 0.00001 -0.00011 0.00007 -0.00009 -0.00001 0.00006 0.00009 0.00010 -0.00005 -0.00005 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00005 0.00003 -0.00003 0.00003 0.00000 0.00004 0.00000 -0.00006 0.00001 -0.00003 0.00004 0.00004 -0.00008 -0.00010 0.00014 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00008 0.00004 -0.00013 -0.00010 0.00010 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00025 0.00020 0.00024 0.00020 0.00024 0.00020 0.00031 0.00021 0.00017 0.00028 0.00053 0.00056 0.00047 0.00057 0.00061 0.00052 -0.00001 -0.00017 0.00004 -0.00012 0.00003 0.00000 -0.00002 -0.00005 0.00028 0.00031 0.00034 0.00026 0.00029 0.00033 0.00012 0.00015 0.00019 0.00014 0.00016 0.00024 0.00014 0.00016 0.00023 0.00015 0.00018 0.00025 -0.00004 -0.00006 0.00012 0.00010 -0.00065 -0.00070 -0.00074 -0.00081 -0.00086 -0.00091 -0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00004 0.00004 -0.00001 -0.00107 -0.00105 -0.00102 -0.00110 -0.00108 -0.00105 0.00001 0.00006 0.00004 0.00008 3.57568 3.56924 2.72294 2.78829 2.78386 2.70706 2.68530 2.90208 2.08943 2.09942 2.90928 2.10504 2.07935 2.67627 2.87125 2.67148 2.07160 2.67718 2.87187 2.66608 2.07371 2.07641 2.07722 2.08013 2.08272 2.07179 2.08809 2.08617 2.09482 2.08773 2.09271 2.08657 2.08511 2.09260 2.01869 2.09808 2.10051 2.08329 1.92370 1.88672 1.98624 1.88920 1.91445 1.85999 2.03051 1.91214 1.90175 1.84624 1.89702 1.86952 2.05722 2.13773 2.08697 2.13272 2.08288 2.06725 2.06252 2.10614 2.11400 2.13384 2.06614 2.08265 1.90469 1.84428 1.85299 1.96676 1.95394 1.93403 1.95460 1.83752 1.84171 1.97312 1.93025 1.92021 2.09609 2.09220 2.09477 1.93510 1.92658 1.96811 1.89182 1.87544 1.86356 1.94919 1.93718 1.94463 1.87071 1.88544 1.87315 -2.54225 0.54407 1.05346 -2.14341 1.11122 -3.11032 -1.04783 -2.46592 -0.40427 1.65821 1.72676 -2.46440 -0.42426 -0.97729 1.11473 -3.12832 3.12773 0.04031 0.04087 -3.04655 -3.11389 0.05605 -0.02711 -3.14034 -3.12726 -1.08425 1.10983 1.09580 3.13882 -0.95029 -0.92711 1.11590 -2.97321 -1.16018 0.91214 3.07414 2.99586 -1.21501 0.94700 0.99330 3.06562 -1.05557 -0.02788 -3.13335 3.06117 -0.04430 0.52177 2.61844 -1.58207 -2.56476 -0.46809 1.61459 -0.00167 -3.10904 3.11181 0.00444 0.01562 3.14038 3.12283 -0.03559 -0.63617 1.45024 -2.74647 2.54066 -1.65611 0.43036 -0.00059 -3.12533 3.10455 -0.02019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.002130 0.000552 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.963540e-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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 11 12 4 5 6 7 8 11 16 17 12 18 19 10 14 9 20 13 15 13 21 22 23 24 25 26 27 28 29 30 31 32 1.8921 1.8887 1.441 1.4755 1.4731 1.4325 1.421 1.5357 1.1057 1.111 1.5396 1.1139 1.1003 1.4162 1.5194 1.4137 1.0962 1.4167 1.5197 1.4108 1.0974 1.0988 1.0992 1.1008 1.1021 1.0963 1.105 1.1039 1.1085 1.1048 1.1074 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 5 3 3 7 3 3 3 11 11 16 3 3 3 12 12 18 4 4 10 4 4 9 8 8 13 7 7 13 1 1 1 5 5 22 2 2 2 6 6 24 9 9 10 7 7 7 27 27 28 9 9 9 30 30 31 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 6 6 7 8 8 11 16 17 16 17 17 12 18 19 18 19 19 10 14 14 9 20 20 13 15 15 13 21 21 5 22 23 22 23 23 6 24 25 24 25 25 10 26 26 27 28 29 28 29 29 30 31 32 31 32 32 119.4733 119.8994 115.6555 120.2112 120.3512 119.3628 110.2265 108.0971 113.8088 108.2434 109.686 106.5645 116.3339 109.5603 108.9652 105.7814 108.69 107.1172 117.8689 122.4845 119.5741 122.1968 119.3395 118.4443 118.1731 120.6757 121.1215 122.2622 118.3793 119.3266 109.1285 105.6696 106.172 112.6863 111.9545 110.8098 111.988 105.2866 105.5275 113.0434 110.5956 110.0211 120.0971 119.8732 120.0227 110.8687 110.3825 112.7714 108.3992 107.4491 106.774 111.6806 110.9919 111.4199 107.1829 108.0301 107.3222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 8 8 3 3 7 7 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 14 14 4 4 4 10 10 10 4 4 20 20 8 8 15 15 8 8 8 13 13 13 7 7 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 14 9 9 9 9 13 13 13 13 15 15 15 15 15 15 13 13 13 7 8 7 8 11 16 17 11 16 17 12 18 19 12 18 19 10 14 10 14 9 20 9 20 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 13 21 13 21 27 28 29 27 28 29 13 15 13 15 10 26 10 26 30 31 32 30 31 32 9 26 9 -145.6747 31.1612 60.3445 -122.8195 63.6549 -178.2198 -60.054 -141.2984 -23.1731 94.9927 98.9061 -141.2322 -24.3355 -56.0273 63.8344 -179.2689 179.2064 2.3196 2.3393 -174.5476 -178.415 3.212 -1.5523 -179.9254 -179.1949 -62.1405 63.5688 62.7699 179.8242 -54.4664 -53.1268 63.9276 -170.363 -66.4816 52.2522 176.1217 171.6421 -69.6241 54.2454 56.9028 175.6366 -60.4939 -1.5955 -179.5245 175.3851 -2.5439 29.9323 150.0651 -90.6031 -146.9033 -26.7705 92.5613 -0.0952 -178.1329 178.2919 0.2542 0.8942 179.9327 178.9228 -2.0388 -36.3884 83.1532 -157.3024 145.6323 -94.8262 24.7182 -0.0345 -179.0715 177.8755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 229.04109999999991 AuxInfo=1/0/N:15,14,13,10,11,12,5,6,8,9,7,4,1,2,3/E:(5,6)(7,8)(13,14)/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:32ClClNC3CCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s8;s7;s1s5;s2s6;s9s10;s7;s9;s5;s5;s6;s6;s8;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.377198 0.000000 4.037600 3.098677 0.000000 4.685341 3.666508 1.412334 0.000000 2.732191 3.754447 1.448326 2.481999 0.000000 5.051111 2.731979 1.448587 2.482088 2.499652 0.000000 5.432873 4.729322 2.440497 1.394921 3.558708 3.104783 0.000000 5.079707 3.756734 2.421814 1.394993 3.083357 3.546771 2.416119 0.000000 6.100561 4.868924 3.700818 2.416005 4.399671 4.740889 2.789674 1.394904 0.000000 6.397713 5.653296 3.713171 2.416126 4.745017 4.420044 1.394890 2.789969 2.416009 0.000000 1.781477 5.227601 2.447421 3.014921 1.520732 3.561556 3.682089 3.680467 4.740101 4.741482 0.000000 5.577226 1.781237 2.447703 3.542648 3.027759 1.520643 4.437559 4.211288 5.482738 5.658418 4.408958 0.000000 6.691847 5.712179 4.202033 2.789781 5.085375 5.094521 2.415864 2.416144 1.394945 1.394770 5.190054 6.099266 0.000000 5.658927 5.317824 2.890786 2.516757 3.959960 3.054752 1.494196 3.793923 4.283677 2.487971 3.917818 4.558616 3.774649 0.000000 6.908212 5.550905 4.921590 3.782055 5.415185 5.977217 4.281114 2.500305 1.491440 3.781682 5.798338 6.480253 2.499892 5.775087 0.000000 2.879196 3.816846 2.104929 3.398163 1.096265 2.558560 4.400363 4.074632 5.428846 5.677471 2.129528 2.743159 6.106359 4.539167 6.423949 0.000000 2.918251 3.633689 2.098037 2.805814 1.096752 3.208256 4.081352 2.883375 4.188056 5.087627 2.164760 3.386563 5.130767 4.775584 4.939736 1.753410 0.000000 4.929647 3.697043 2.089749 3.192392 2.780619 1.096440 3.553876 4.406894 5.575550 4.929196 3.531324 2.148142 5.790027 3.052995 6.880612 2.578685 3.707754 0.000000 5.988481 2.920948 2.119518 2.581537 3.433992 1.096538 2.845678 3.643974 4.617894 4.018077 4.377025 2.129283 4.770493 2.744638 5.897796 3.636365 4.071680 1.762792 0.000000 4.923662 3.371685 2.652541 2.160221 2.952878 3.758337 3.404663 1.087424 2.150405 3.877344 3.790583 4.051849 3.398505 4.674486 2.699411 3.848020 2.394994 4.669117 4.049683 0.000000 7.152546 6.571049 4.600534 3.406681 5.647059 5.153959 2.163791 3.876638 3.395003 1.086759 5.502570 6.473127 2.145400 2.699730 4.644083 6.531492 6.083682 5.526855 4.643588 4.963967 0.000000 2.343012 5.581201 2.743389 2.761573 2.180683 4.052587 3.288334 3.224473 4.043985 4.095233 1.093861 5.021210 4.420524 3.789043 5.069827 3.060633 2.541512 4.182591 4.682366 3.493674 4.851767 0.000000 2.353780 5.655130 2.721773 3.348469 2.169603 3.517175 3.671659 4.313117 5.316056 4.810398 1.094624 4.562112 5.525314 3.480210 6.523018 2.486590 3.078879 3.183073 4.266373 4.599268 5.408142 1.770561 0.000000 5.023178 2.353131 2.757693 4.035263 2.775735 2.192622 5.059036 4.623314 5.981353 6.324214 4.165154 1.092819 6.714624 5.180173 6.900112 2.174153 3.049060 2.526808 3.067718 4.287777 7.182330 4.930563 4.396644 0.000000 6.488945 2.349739 3.390106 4.421628 4.035305 2.155037 5.124535 5.163891 6.363163 6.331286 5.334753 1.094424 6.870123 5.029549 7.381555 3.625945 4.463476 2.479914 2.431685 5.067874 7.046363 5.987943 5.338977 1.764384 0.000000 7.610744 6.659483 5.288758 3.876474 6.145722 6.152672 3.395907 3.405664 2.162189 2.146997 6.173510 7.142688 1.086754 4.634214 2.718729 7.179557 6.146228 6.839956 5.762097 4.301294 2.455695 5.330035 6.499909 7.780487 7.884549 0.000000 4.855191 5.378000 2.643399 2.735322 3.409625 2.833984 2.160419 4.091519 4.814764 3.333205 3.196255 4.337652 4.512963 1.094090 6.282216 3.849272 4.367286 2.530653 2.893269 4.818558 3.638614 3.287283 2.559941 4.764584 4.840521 5.434566 0.000000 6.226722 6.388798 3.917863 3.390359 4.870134 4.141962 2.142073 4.536337 4.770048 2.600978 4.565031 5.649485 3.980818 1.096584 6.232868 5.478849 5.677520 4.044784 3.792311 5.497789 2.382444 4.292243 4.032185 6.255424 6.083844 4.654925 1.745358 0.000000 6.429250 5.073417 3.207918 3.004658 4.449316 2.881532 2.143421 4.263991 4.785308 3.051725 4.687705 4.289275 4.297053 1.093707 6.250653 4.875293 5.266533 2.881162 2.255569 5.087946 3.187406 4.701766 4.237605 5.063771 4.545989 5.125738 1.791370 1.764002 0.000000 6.428867 5.553604 4.963864 4.033678 5.172824 6.126524 4.784625 2.668576 2.143760 4.513012 5.557526 6.491764 3.349477 6.256278 1.095285 6.151113 4.516770 7.015908 6.233640 2.478397 5.446415 4.869036 6.415700 6.745633 7.465922 3.681547 6.598839 6.787481 6.795441 0.000000 7.703810 5.358853 5.322656 4.247985 5.949559 6.186627 4.768780 2.990831 2.131277 4.282358 6.542522 6.524056 3.039604 6.236304 1.094458 6.883038 5.450649 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5.007885 4.428609 5.751951 6.183237 4.282100 1.100772 6.507607 5.331921 6.617157 2.394265 2.716311 2.566588 3.100728 4.064881 7.067394 4.938748 4.729163 0.000000 6.627900 2.428238 3.490761 4.426635 4.058666 2.186040 5.077446 5.229348 6.404364 6.255293 5.506758 1.102131 6.838842 5.048108 7.449723 3.706065 4.265457 2.427955 2.507864 5.186684 6.944465 6.110348 5.720508 1.804746 0.000000 7.736837 6.264120 5.376973 3.936385 6.218113 6.264360 3.461461 3.427007 2.180899 2.177188 6.255822 7.028662 1.096348 4.713112 2.770782 7.252128 6.231084 7.153960 5.894083 4.328340 2.496917 5.411144 6.683621 7.556010 7.847019 0.000000 5.799519 5.254836 2.636000 2.749349 3.785978 2.831376 2.173864 4.122764 4.893704 3.396559 3.964660 4.358969 4.587874 1.104987 6.386975 4.127828 4.718578 2.850561 2.522600 4.843961 3.694616 4.094191 3.530081 4.979863 4.827971 5.522296 0.000000 7.136256 6.132981 3.978968 3.441590 5.226483 4.257971 2.166937 4.581504 4.848510 2.662123 5.266082 5.678521 4.043313 1.103946 6.338751 5.762345 6.015269 4.501673 3.626336 5.546186 2.424163 5.064829 4.912620 6.428758 6.121381 4.722572 1.791576 0.000000 7.215917 4.802266 3.379826 3.149199 4.810545 3.084659 2.200277 4.436559 4.971145 3.111812 5.356029 4.331936 4.414487 1.108534 6.468784 5.178579 5.530802 3.416493 2.175947 5.278508 3.177505 5.388954 5.140046 5.242028 4.592981 5.235609 1.784502 1.775920 0.000000 5.734922 5.779747 5.092282 4.142496 5.039872 6.284478 4.915070 2.745953 2.184173 4.590596 5.046648 6.566507 3.414161 6.403470 1.104780 6.090603 4.468038 7.178751 6.533978 2.547280 5.532061 4.210015 5.958102 6.546172 7.618539 3.734074 6.710195 6.885499 7.033137 0.000000 7.057548 5.204072 5.418872 4.326405 5.730710 6.313244 4.893495 3.033951 2.177552 4.372134 6.111471 6.421887 3.125122 6.400088 1.107421 6.734366 5.159005 7.348545 6.339446 3.082733 5.225837 5.392688 6.974109 6.603444 7.358278 3.273599 6.932138 6.905902 6.794897 1.780392 0.000000 7.154354 6.527506 5.900302 4.642966 6.215261 7.012392 4.917480 3.439858 2.180450 4.098605 6.178529 7.460648 2.704204 6.394700 1.104166 7.305155 5.842534 7.952020 6.992249 3.758696 4.792096 5.241246 6.919092 7.669718 8.437474 2.490049 6.943704 6.649656 6.998678 1.787416 1.781492 0.000000 0.4190474 0.3359168 0.2652863 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 42559 LenC2= 8005 LenP2D= 25627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.75D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1441.16541410758 -1441.25774206972 -0.092327962139 -1441.42557356626 -0.167831496541 -1441.42895408033 -0.003380514065 -1441.43413759242 -0.005183512089 -1441.43420478718 -0.000067194762 -1441.43423303953 -0.000028252357 -1441.43423613743 -0.000003097894 -1441.43430171879 -0.000065581363 -1441.43430216839 -0.000000449601 -1441.43430207766 0.000000090737 -1441.43430221493 -0.000000137271 -1441.43430222100 -0.000000006076 -1441.43430222145 -0.000000000442 -1441.43430222144 0.000000000010 -1441.43430222143 0.000000000004 -1441.43430222 16 1.437215993663e+03 -5.859829761451e+03 1.750272238815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.97002025e-02 3.59262753e-01 -8.98307381e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024219173 -0.025598091 0.022103469 -0.022806844 0.016714866 0.026680065 0.001163056 0.001317851 -0.011584557 0.009072031 0.004192307 0.011991031 -0.000741884 0.001997323 0.005718296 0.003897057 -0.001908477 0.004596550 -0.000202010 -0.002474364 -0.021974596 -0.002909468 -0.002639044 0.006272664 -0.004257390 -0.003980792 0.011387915 -0.008914452 0.001894070 0.000929624 -0.020428633 0.010315712 -0.019784231 0.025165650 -0.001658108 -0.022618752 -0.008906712 -0.001229988 -0.008240385 -0.001053240 -0.007851436 -0.009486764 -0.004112222 -0.002706434 0.007251898 0.004788433 0.003979351 -0.001463885 0.000190030 -0.003978819 0.009590441 0.010850535 0.001548680 -0.008563854 -0.006125949 -0.001969312 -0.000279101 0.003600772 0.001649733 0.003802994 -0.000671600 -0.001546843 -0.006724611 -0.005240016 0.001134545 0.000737288 0.001691013 0.001399175 -0.004853540 0.003051479 -0.004326601 0.002630025 0.003214909 0.004506329 -0.003673292 -0.006549472 -0.001076584 0.002101899 0.008402399 0.001371819 0.001727240 -0.004425998 -0.000673121 -0.004323625 0.005272759 0.005843517 -0.005348684 0.002567755 0.000367502 0.006225751 -0.003546125 0.006307820 0.005126517 -0.006255036 -0.000922587 0.000046210 0.026680065 0.009099260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1441.45430947910 -1441.45447118919 -0.000161710090 -1441.45446924198 0.000001947203 -1441.45447211899 -0.000002877009 -1441.45466382898 -0.000191709987 -1441.45466409261 -0.000000263633 -1441.45466395643 0.000000136186 -1441.45466419581 -0.000000239384 -1441.45466420393 -0.000000008115 -1441.45466420449 -0.000000000561 -1441.45466420447 0.000000000012 -1441.45466420447 0.000000000005 -1441.45466420 12 1.436071360841e+03 -5.814378182221e+03 1.728252485454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.687141 -100.685752 -14.018070 -9.962124 -9.954624 -9.951640 -9.945502 -9.939044 -9.908790 -9.908199 -9.897177 -9.893782 -9.892445 -9.892403 -9.887248 -9.165782 -9.164407 -6.991543 -6.990024 -6.977867 -6.977793 -6.976663 -6.976393 -0.868063 -0.775349 -0.772913 -0.759906 -0.709418 -0.690856 -0.676307 -0.647753 -0.635483 -0.589510 -0.577798 -0.563462 -0.530402 -0.505405 -0.461597 -0.450327 -0.437868 -0.426431 -0.419130 -0.405242 -0.394443 -0.379185 -0.376603 -0.374181 -0.366067 -0.362357 -0.350027 -0.349170 -0.346126 -0.336831 -0.329780 -0.324549 -0.301739 -0.299349 -0.293456 -0.255426 -0.253861 -0.253438 -0.251051 -0.235048 -0.206280 -0.171493 -0.032868 -0.028797 -0.024619 -0.024370 0.071433 0.075643 0.078754 0.087592 0.098971 0.105499 0.107968 0.117639 0.122712 0.129622 0.132917 0.141482 0.143932 0.151306 0.160403 0.163853 0.166496 0.167899 0.175821 0.181782 0.190108 0.197699 0.202003 0.218871 0.226358 0.241298 0.243711 0.249488 0.251121 0.259357 0.265792 0.275824 0.281481 0.296629 0.305816 0.308208 0.320188 0.328222 0.343043 0.350678 0.361938 0.372473 0.377458 0.385547 0.394231 0.397772 0.401426 0.415383 0.425608 0.431178 0.436192 0.440742 0.450599 0.459538 0.469061 0.492414 0.501652 0.523974 0.540346 0.557858 0.561983 0.600081 0.624413 0.639762 0.650033 0.655615 0.662393 0.702002 0.716452 0.722839 0.744028 0.759082 0.760286 0.777041 0.801510 0.830336 0.857471 0.864004 0.892614 0.895435 0.913974 0.939149 0.950999 0.968085 0.974834 0.982802 1.017619 1.044813 1.053887 1.066686 1.083098 1.086438 1.094428 1.103258 1.111082 1.130951 1.157964 1.168480 1.198669 1.208746 1.236589 1.259098 1.287010 1.330470 1.342994 1.387328 1.483195 1.565977 5.905501 5.910190 5.910938 5.924598 5.928753 5.945960 8.674165 8.684471 22.321102 22.475168 22.510801 22.562306 22.592150 22.605832 22.612964 22.633573 22.646460 22.698226 22.719586 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-0.09882 -0.11343 0.31729 0.01807 0.00076 0.00970 0.08188 0.27540 -0.17813 0.01822 -0.14496 -0.20012 -0.02991 0.12808 -1.14979 -0.33424 -0.73028 0.07585 -0.39055 -0.08503 0.24207 -0.05639 -0.00956 0.22219 -0.29827 -0.83652 0.34685 1.38048 0.52640 1.47744 0.47237 0.27183 -0.08298 0.64494 0.08466 0.17578 -0.30778 -0.46494 -0.43179 0.09646 0.31583 -0.28996 0.01555 0.05519 -0.00877 0.00181 0.00293 0.01163 -0.00058 -0.01095 -0.01710 -0.00915 -0.04113 -0.00429 -0.00452 0.01473 0.03196 0.00932 0.02791 -0.04234 -0.14283 -0.03445 -0.00091 -0.00198 -0.00308 -0.00335 -0.00204 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22405 0.97395 1.01227 1.08040 0.92908 1.79721 1.79797 1.79231 0.22825 0.22819 0.22862 0.84740 0.85675 0.78519 0.86923 0.90486 0.77360 0.74383 1.22404 0.97401 1.01223 1.08214 0.92872 1.79090 1.79789 1.79856 0.22852 0.22807 0.22816 0.76948 0.85712 0.86441 0.73115 0.89081 0.90389 1.15913 0.83115 0.80169 0.76424 0.92669 1.03998 1.11125 0.05964 0.26374 0.26363 1.17440 0.81393 0.75849 0.37450 0.80974 0.81104 0.94053 -0.10788 0.21224 -0.10665 1.17432 0.81425 0.73337 0.62213 0.90157 0.84472 0.89089 0.16862 0.01644 0.15661 1.17433 0.81421 0.73352 0.62161 0.92280 0.82583 0.88515 0.20511 0.08150 0.10879 1.17438 0.81396 0.75179 0.40518 0.91252 0.78683 0.88549 -0.10581 0.22056 -0.14722 1.17432 0.81394 0.74546 0.56215 0.91986 0.79731 0.91706 0.09125 0.27191 0.21672 1.17442 0.81401 0.75658 0.39905 0.91282 0.75597 0.90395 -0.22146 0.20216 -0.16344 1.17440 0.81403 0.75261 0.54258 0.91532 0.76290 0.93179 0.04489 0.25498 0.17214 1.17448 0.81403 0.73404 0.79556 0.90469 0.84796 0.82492 0.22994 0.10215 0.17649 1.17448 0.81407 0.73350 0.78803 0.79731 0.88156 0.90109 0.13898 0.16592 0.18045 1.17437 0.81407 0.74913 0.55462 0.92993 0.77884 0.90938 0.19733 0.25933 0.07020 1.17419 0.81430 0.72166 0.73886 0.93008 0.91823 0.88166 0.23960 0.23276 0.17559 1.17420 0.81431 0.72332 0.73226 0.91956 0.92433 0.88666 0.22914 0.23592 0.17759 0.51473 0.25652 0.51260 0.25828 0.51101 0.27037 0.51407 0.22299 0.51692 0.24711 0.51702 0.25776 0.51025 0.19362 0.51015 0.22310 0.51209 0.22414 0.50915 0.22746 0.51643 0.25352 0.50872 0.25424 0.51098 0.25924 0.50943 0.26771 0.51003 0.26628 0.50706 0.25542 0.51058 0.26820 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.073150 -0.053948 -0.221146 0.319652 -0.322922 -0.372841 0.302315 -0.509984 0.465932 -0.365645 -0.604262 -0.575387 -0.437217 -0.826937 -0.817288 0.228745 0.229120 0.218618 0.262945 0.235961 0.225215 0.296132 0.266752 0.263773 0.263395 0.230056 0.237035 0.229779 0.222859 0.223691 0.237524 0.221227 0.00000 3.27359425e-01 2.84067307e-01 -9.26623385e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8321 0.7220 -2.3552 2.6002 -96.7229 -118.1108 -101.5899 8.9151 -7.0149 0.6347 8.7517 -12.6362 3.8846 8.9151 -7.0149 0.6347 -87.1177 -3.2884 -59.9602 -36.1194 27.5516 -29.5220 -41.4283 7.0932 -42.2994 6.6712 -2572.2312 -2285.2046 -1400.1009 203.6248 -173.6654 149.6723 211.7481 -129.8260 203.6288 -847.9657 -676.7589 -615.8223 91.0670 -113.5828 51.3966 0 -1441.4546642 5.514E-9 1.448E-5 6.5066517,-9.3947397,2.888088,6.628125,-5.2154051,0.4719078 C01 [X(C12H17Cl2N1)] 0.3273594 0.2840673 -0.9266234 @ 0.000005658 -0.000003000 0.000002953 -0.000007611 0.000014972 0.000003137 -0.000034672 -0.000029436 0.000005028 0.000002139 -0.000001836 0.000006989 0.000016690 -0.000029674 0.000029456 0.000015164 0.000060322 -0.000002734 -0.000026937 -0.000005750 0.000014637 0.000017644 0.000017224 -0.000009934 -0.000013710 0.000006762 -0.000011702 0.000016774 0.000006699 -0.000017162 -0.000008292 0.000017726 -0.000006489 0.000018865 -0.000047372 -0.000032856 0.000001154 -0.000008414 0.000029473 0.000021540 -0.000004809 -0.000000255 0.000006623 0.000011408 0.000012831 -0.000002069 -0.000004537 -0.000007451 -0.000008778 0.000005087 -0.000014422 -0.000002862 -0.000009072 -0.000014069 -0.000003864 -0.000000423 -0.000005338 0.000008915 0.000001508 0.000004592 -0.000004968 -0.000001362 0.000007483 0.000003569 0.000001963 0.000001548 0.000003378 -0.000000748 0.000005475 -0.000002119 0.000014696 -0.000010528 -0.000002664 -0.000000044 -0.000009189 0.000002367 0.000001261 0.000005222 -0.000018625 -0.000006434 -0.000007398 0.000000020 -0.000017706 -0.000000847 -0.000021453 -0.000004098 0.000003630 -0.000000567 -0.000000667 0.000003274 0.000014579 0.000003581 0.000006157 0.000004112 0.000012174 0.000008487 229.04109999999991 AuxInfo=1/0/N:15,14,13,10,11,12,5,6,8,9,7,4,1,2,3/E:(5,6)(7,8)(13,14)/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:32ClClNC3CCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s8;s7;s1s5;s2s6;s9s10;s7;s9;s5;s5;s6;s6;s8;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000148310 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.04109999999991 0 1 AuxInfo=1/0/N:15,14,13,10,11,12,5,6,8,9,7,4,1,2,3/E:(5,6)(7,8)(13,14)/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:32ClClNC3CCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s8;s7;s1s5;s2s6;s9s10;s7;s9;s5;s5;s6;s6;s8;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7180.inp" -scrdir="/scratch/" chk=000148310-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000056 0.099030 0.020895 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.743933e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1208.5997047541 200 452 200 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.04109999999991 AuxInfo=1/0/N:15,14,13,10,11,12,5,6,8,9,7,4,1,2,3/E:(5,6)(7,8)(13,14)/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:32ClClNC3CCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s8;s7;s1s5;s2s6;s9s10;s7;s9;s5;s5;s6;s6;s8;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.596662 0.000000 4.143553 3.372819 0.000000 4.811653 3.610490 1.440958 0.000000 2.800556 3.999593 1.475471 2.519033 0.000000 5.221548 2.848664 1.473084 2.522405 2.495808 0.000000 5.923038 4.441162 2.491146 1.432514 3.761388 3.160094 0.000000 4.793941 3.822312 2.482951 1.421034 2.963269 3.633626 2.463280 0.000000 5.881518 4.747613 3.791459 2.481653 4.347114 4.860267 2.877363 1.413677 0.000000 6.820365 5.222650 3.766440 2.440198 4.902542 4.489546 1.416246 2.791822 2.449905 0.000000 1.892137 5.440229 2.470295 3.069082 1.535746 3.717298 4.072023 3.382118 4.541027 5.058640 0.000000 5.710595 1.888692 2.559764 3.501392 3.071332 1.539578 4.356526 4.206087 5.439688 5.528602 4.560249 0.000000 6.817427 5.366396 4.280691 2.840108 5.150612 5.194478 2.475725 2.428320 1.416716 1.410806 5.265820 5.994429 0.000000 6.471912 5.090407 2.974272 2.588158 4.308837 3.164510 1.519389 3.874487 4.393662 2.537391 4.584860 4.575832 3.851493 0.000000 6.406622 5.520484 5.030685 3.869916 5.294305 6.113921 4.396918 2.549543 1.519722 3.850195 5.427726 6.455389 2.557778 5.913338 0.000000 2.973238 4.237293 2.100734 3.421142 1.105687 2.517396 4.546309 4.013906 5.414218 5.800513 2.155047 2.894612 6.170371 4.812297 6.362000 0.000000 2.906348 3.724123 2.175952 2.875101 1.110985 3.097387 4.276500 2.814802 4.165471 5.238692 2.177688 3.207845 5.211319 5.081297 4.842797 1.776866 0.000000 5.213976 3.798922 2.123579 3.358949 2.795341 1.113935 3.858313 4.544362 5.798084 5.257150 3.826325 2.131665 6.080878 3.492570 7.076328 2.435232 3.598900 0.000000 6.147031 2.986043 2.105773 2.602261 3.423165 1.100338 2.754282 3.822593 4.828315 4.004796 4.494821 2.160267 4.885058 2.551001 6.178634 3.582674 4.001679 1.781323 0.000000 4.261196 3.712417 2.702353 2.178909 2.666379 3.837241 3.454967 1.096235 2.162521 3.887901 3.203341 4.103710 3.417565 4.761194 2.732785 3.680969 2.133699 4.710378 4.275771 0.000000 7.738364 6.059314 4.650458 3.432188 5.854839 5.219751 2.165026 3.888924 3.439505 1.097363 5.942634 6.328041 2.170512 2.711652 4.726437 6.693470 6.275404 5.892878 4.580447 4.985082 0.000000 2.431170 5.661609 2.780637 2.825953 2.206245 4.209474 3.741261 2.840916 3.771006 4.469011 1.098791 5.102358 4.496313 4.506377 4.590908 3.094472 2.576115 4.519144 4.815421 2.788490 5.365849 0.000000 2.438657 6.017825 2.781302 3.478332 2.197517 3.833811 4.177794 4.109174 5.210052 5.251999 1.099220 4.901954 5.699968 4.336174 6.244612 2.480904 3.102146 3.677761 4.530874 4.134157 5.994380 1.809369 0.000000 5.100724 2.423864 2.831357 3.928460 2.771585 2.215564 5.007885 4.428610 5.751951 6.183238 4.282100 1.100772 6.507606 5.331921 6.617157 2.394265 2.716311 2.566588 3.100728 4.064881 7.067393 4.938748 4.729164 0.000000 6.627899 2.428238 3.490762 4.426636 4.058666 2.186040 5.077446 5.229349 6.404364 6.255293 5.506758 1.102132 6.838841 5.048109 7.449724 3.706065 4.265457 2.427956 2.507864 5.186684 6.944465 6.110349 5.720509 1.804746 0.000000 7.736837 6.264121 5.376973 3.936385 6.218114 6.264360 3.461462 3.427007 2.180899 2.177189 6.255822 7.028661 1.096349 4.713112 2.770782 7.252128 6.231084 7.153960 5.894083 4.328340 2.496917 5.411145 6.683622 7.556011 7.847020 0.000000 5.799519 5.254835 2.636001 2.749349 3.785978 2.831376 2.173863 4.122764 4.893704 3.396559 3.964660 4.358969 4.587873 1.104987 6.386976 4.127828 4.718578 2.850560 2.522600 4.843961 3.694615 4.094191 3.530082 4.979863 4.827971 5.522296 0.000000 7.136256 6.132981 3.978967 3.441589 5.226483 4.257971 2.166937 4.581503 4.848509 2.662123 5.266082 5.678520 4.043313 1.103945 6.338751 5.762344 6.015269 4.501672 3.626336 5.546185 2.424163 5.064828 4.912620 6.428758 6.121382 4.722572 1.791576 0.000000 7.215917 4.802266 3.379826 3.149199 4.810545 3.084660 2.200277 4.436559 4.971145 3.111811 5.356029 4.331936 4.414487 1.108534 6.468784 5.178579 5.530802 3.416493 2.175947 5.278507 3.177505 5.388954 5.140047 5.242028 4.592982 5.235609 1.784502 1.775920 0.000000 5.734922 5.779747 5.092281 4.142496 5.039872 6.284477 4.915070 2.745952 2.184173 4.590597 5.046649 6.566507 3.414160 6.403470 1.104780 6.090602 4.468038 7.178751 6.533978 2.547280 5.532060 4.210015 5.958102 6.546173 7.618539 3.734073 6.710195 6.885499 7.033136 0.000000 7.057547 5.204073 5.418871 4.326405 5.730710 6.313244 4.893495 3.033951 2.177552 4.372135 6.111472 6.421887 3.125121 6.400088 1.107420 6.734365 5.159005 7.348545 6.339446 3.082733 5.225837 5.392689 6.974110 6.603444 7.358278 3.273599 6.932138 6.905902 6.794896 1.780392 0.000000 7.154354 6.527506 5.900301 4.642966 6.215262 7.012392 4.917480 3.439857 2.180450 4.098605 6.178530 7.460647 2.704204 6.394700 1.104166 7.305155 5.842534 7.952020 6.992249 3.758696 4.792095 5.241247 6.919092 7.669719 8.437474 2.490048 6.943703 6.649655 6.998677 1.787416 1.781493 0.000000 C12H17Cl2N 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 0 229.04109999999991 AuxInfo=1/0/N:15,14,13,10,11,12,5,6,8,9,7,4,1,2,3/E:(5,6)(7,8)(13,14)/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:32ClClNC3CCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s8;s7;s1s5;s2s6;s9s10;s7;s9;s5;s5;s6;s6;s8;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4190474 0.3359168 0.2652864 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= 42559 LenC2= 8005 LenP2D= 25627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.75D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1441.20869564906 -1441.28845244561 -0.079756796552 -1441.44119419943 -0.152741753815 -1441.44360624292 -0.002412043499 -1441.45376292507 -0.010156682148 -1441.45439043599 -0.000627510919 -1441.45442359653 -0.000033160543 -1441.45442597323 -0.000002376699 -1441.45455503326 -0.000129060028 -1441.45455589681 -0.000000863547 -1441.45455576410 0.000000132702 -1441.45455599153 -0.000000227421 -1441.45455600325 -0.000000011727 -1441.45455600386 -0.000000000609 -1441.45455600396 -0.000000000102 -1441.45455600397 -0.000000000001 -1441.45455600 16 1.436071888793e+03 -5.814379054002e+03 1.728252904450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084712. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.86D-15 1.01D-09 XBig12= 2.66D+02 6.93D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.86D-15 1.01D-09 XBig12= 4.64D+01 1.07D+00. 96 vectors produced by pass 2 Test12= 8.86D-15 1.01D-09 XBig12= 1.36D-01 3.80D-02. 96 vectors produced by pass 3 Test12= 8.86D-15 1.01D-09 XBig12= 4.05D-05 4.73D-04. 56 vectors produced by pass 4 Test12= 8.86D-15 1.01D-09 XBig12= 3.38D-09 5.32D-06. 4 vectors produced by pass 5 Test12= 8.86D-15 1.01D-09 XBig12= 3.12D-13 3.47D-08. 1 vectors produced by pass 6 Test12= 8.86D-15 1.01D-09 XBig12= 2.94D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 445 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.245 -19.758 140.857 5.449 21.184 148.683 302.393 -48.128 223.438 14.487 51.643 271.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2006.700S 2017-07-23T04:30:32.000+02:00 -100.68707 -100.68576 -14.01807 -9.96210 -9.95463 -9.95164 -9.94551 -9.93906 -9.90880 -9.90820 -9.89718 -9.89379 -9.89245 -9.89241 -9.88725 -9.16572 -9.16442 -6.99148 -6.99003 -6.97780 -6.97772 -6.97668 -6.97640 -0.86807 -0.77534 -0.77291 -0.75990 -0.70942 -0.69085 -0.67631 -0.64776 -0.63548 -0.58951 -0.57780 -0.56346 -0.53040 -0.50541 -0.46160 -0.45033 -0.43786 -0.42643 -0.41913 -0.40524 -0.39444 -0.37919 -0.37661 -0.37419 -0.36607 -0.36236 -0.35003 -0.34918 -0.34612 -0.33684 -0.32978 -0.32455 -0.30175 -0.29935 -0.29346 -0.25540 -0.25384 -0.25340 -0.25105 -0.23506 -0.20629 -0.17150 -0.03287 -0.02879 -0.02463 -0.02437 0.07144 0.07564 0.07876 0.08759 0.09897 0.10550 0.10797 0.11764 0.12270 0.12964 0.13292 0.14148 0.14394 0.15131 0.16040 0.16385 0.16649 0.16789 0.17582 0.18179 0.19011 0.19769 0.20200 0.21888 0.22635 0.24130 0.24370 0.24949 0.25114 0.25937 0.26581 0.27582 0.28149 0.29664 0.30582 0.30818 0.32019 0.32820 0.34304 0.35068 0.36195 0.37248 0.37745 0.38556 0.39421 0.39778 0.40139 0.41540 0.42568 0.43115 0.43621 0.44071 0.45060 0.45954 0.46906 0.49243 0.50166 0.52394 0.54037 0.55781 0.56197 0.60009 0.62444 0.63977 0.65000 0.65560 0.66239 0.70195 0.71640 0.72287 0.74402 0.75908 0.76027 0.77710 0.80151 0.83034 0.85750 0.86399 0.89262 0.89541 0.91401 0.93911 0.95097 0.96809 0.97483 0.98282 1.01760 1.04481 1.05387 1.06668 1.08310 1.08640 1.09443 1.10327 1.11107 1.13095 1.15797 1.16846 1.19869 1.20874 1.23659 1.25908 1.28702 1.33047 1.34299 1.38732 1.48317 1.56596 5.90553 5.91018 5.91099 5.92465 5.92875 5.94602 8.67421 8.68447 22.32110 22.47518 22.51080 22.56230 22.59215 22.60583 22.61297 22.63357 22.64646 22.69822 22.71958 22.80773 31.57359 217.54816 217.56028 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.073166 -0.054121 -0.221179 0.319821 -0.322695 -0.372919 0.302473 -0.510101 0.465771 -0.365688 -0.604365 -0.575046 -0.437093 -0.827020 -0.817278 0.228715 0.229052 0.218584 0.262977 0.235984 0.225198 0.296139 0.266770 0.263683 0.263349 0.230023 0.237067 0.229775 0.222868 0.223676 0.237528 0.221219 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 Cl Cl N C C C C C C C C C C C C -0.073166 -0.054121 -0.221179 0.319821 0.135072 0.108641 0.302473 -0.274117 0.465771 -0.140490 -0.041456 -0.048014 -0.207070 -0.137309 -0.134855 0.00000 1.17559162e-01 6.32884625e-01 7.94892958e-01 1.73244845e+02 -1.97576982e+01 1.40857216e+02 5.44926103e+00 2.11844004e+01 1.48683054e+02 -13.1622 -0.0021 -0.0017 -0.0008 5.3518 5.7926 31.2619 33.6745 39.5487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0163 33.4718 39.4385 48.1671 51.7728 92.4472 110.0144 123.7761 162.8365 197.7672 207.5620 216.6253 250.4916 280.8056 306.0165 321.1839 357.7395 373.9819 439.7704 445.0446 479.2363 495.7032 560.6802 600.6195 611.9909 677.6907 702.8309 725.0940 739.6575 787.4578 814.0012 841.5841 880.8992 902.9437 927.0076 948.0149 967.4146 995.5386 1006.2497 1016.2352 1041.6357 1045.9549 1057.3503 1062.0665 1117.9506 1132.6494 1160.1082 1195.1788 1209.4930 1225.0755 1242.4119 1253.4218 1284.7022 1285.7852 1296.2839 1328.2598 1362.4523 1368.2081 1375.2621 1391.1323 1397.5946 1417.9935 1438.9946 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