Gaussian 09 GINC-KIMIK2025 CBGUSER 000267736 EM64L-G09RevD.01 2-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 263.61499999999984 0 1 AuxInfo=1/0/N:14,12,13,19,18,9,10,17,16,7,15,11,6,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:32ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2;s6;s3s4s6;s7;s7;s2;s9;s10;s12s13;s1s11;s11;s15;s16;s17s18;s6;s9;s10;s12;s13;s14;s16;s4;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6523.inp" -scrdir="/scratch/" chk=000267736.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 15 6 11 8 5 8 27 31 32 7 8 20 9 10 12 21 13 22 15 16 14 23 14 24 25 17 18 26 19 28 19 29 30 1.7136 1.4541 1.3812 1.2218 1.4169 1.3857 1.0259 1.0311 1.0314 1.5095 1.5422 1.1171 1.4036 1.4001 1.396 1.092 1.3983 1.0944 1.4115 1.3975 1.3999 1.0892 1.3979 1.0892 1.0889 1.3925 1.4002 1.0881 1.4013 1.0913 1.3972 1.0911 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 8 4 4 31 2 2 2 7 7 8 6 6 9 3 3 4 7 7 12 7 7 13 2 2 15 9 9 14 10 10 14 12 12 13 1 1 11 11 11 18 15 15 19 16 16 19 17 17 18 2 4 4 4 5 5 5 6 6 6 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 11 8 27 27 31 32 32 7 8 20 8 20 20 9 10 10 4 6 6 12 21 21 13 22 22 15 16 16 14 23 23 14 24 24 13 25 25 11 17 17 18 26 26 19 28 28 19 29 29 18 30 30 118.2887 123.0204 113.4987 123.432 109.7934 109.4906 105.5106 105.6976 109.0882 110.1637 111.1345 110.9626 109.7129 118.6255 120.9897 120.3782 121.9508 122.0363 116.011 119.6032 120.2042 120.1918 119.6278 119.8883 120.4835 112.9132 126.1895 120.8775 120.1837 119.8128 120.0035 120.1858 119.73 120.0842 120.0213 119.9405 120.0382 119.3761 120.645 119.9788 118.5046 121.5619 119.9316 119.3802 120.0427 120.5769 120.9204 119.2066 119.8728 120.3378 119.5795 120.0826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 11 11 11 6 6 8 8 27 27 5 5 27 27 2 2 8 8 20 20 2 2 7 7 20 20 6 6 10 10 6 6 9 9 7 7 21 21 7 7 22 22 2 2 16 16 2 2 15 15 9 9 23 23 10 10 24 24 1 1 11 11 11 11 26 26 15 15 28 28 16 16 29 29 2 2 2 2 2 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 11 11 5 5 5 5 8 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 8 20 15 16 31 32 31 32 3 6 3 6 9 10 9 10 9 10 3 4 3 4 3 4 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 1 17 1 17 18 26 18 26 13 25 13 25 12 25 12 25 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 30 -156.7414 83.6828 -36.8021 168.0861 -13.533 55.0697 -60.3258 -122.4648 122.1397 0.6701 -179.8189 177.9606 -2.5284 -175.2174 5.7155 -56.9992 123.9337 65.3692 -113.6979 -150.107 30.3825 93.7433 -85.7672 -29.3459 151.1436 -179.0622 1.2735 0.0108 -179.6535 179.0496 -0.7606 -0.0012 -179.8114 -0.0001 -179.9761 179.6642 -0.3117 -0.0191 -179.9729 179.7899 -0.1638 -1.4912 178.4207 -179.9687 -0.0569 -178.4197 1.0885 -0.1573 179.3509 -0.0202 179.982 179.9558 -0.042 0.0299 -179.9724 179.9834 -0.0188 -179.8486 -0.004 0.2407 -179.9147 0.1886 -179.9766 -179.3279 0.507 -0.2106 179.8398 179.9456 -0.004 -0.006 179.9433 -179.8398 0.1095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53087 LenC2= 9294 LenP2D= 29938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.74D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00199 0.00408 0.00948 0.01416 0.01490 0.01882 0.01981 0.02011 0.02044 0.02064 0.02078 0.02090 0.02094 0.02098 0.02103 0.02104 0.02108 0.02112 0.02115 0.02115 0.02123 0.02126 0.02143 0.02800 0.03391 0.04717 0.06205 0.06873 0.08389 0.14912 0.15822 0.15999 0.16000 0.16000 0.16001 0.16002 0.16008 0.16022 0.16040 0.16103 0.16172 0.19282 0.19854 0.21473 0.21984 0.21998 0.22079 0.22156 0.23039 0.23842 0.24593 0.25100 0.25762 0.26101 0.26316 0.28516 0.29716 0.31672 0.32807 0.33750 0.34599 0.34649 0.34719 0.34899 0.34916 0.34937 0.35015 0.35098 0.35311 0.36759 0.39390 0.41676 0.42022 0.42056 0.42317 0.42610 0.42976 0.43494 0.45471 0.45507 0.45763 0.45837 0.45910 0.46123 0.46469 0.47195 0.49904 0.55843 0.88608 RFO step: Lambda=-3.90102542D-08. 1 2 0.00116279 0.00000075 0.00000049 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.43702 2.78230 2.65115 2.39554 2.68413 2.60480 1.93271 1.94609 1.94595 2.89172 2.93413 2.09287 2.67985 2.67403 2.66723 2.07165 2.67231 2.06573 2.67990 2.67818 2.67379 2.07039 2.67013 2.07073 2.07059 2.65407 2.67026 2.06748 2.67437 2.06743 2.66729 2.06900 2.06777 2.06752 2.14441 2.03342 2.10309 1.93327 1.92221 1.93294 1.88405 1.93969 1.92405 1.93616 1.91835 1.86194 2.07026 2.12108 2.09183 2.16312 2.11952 1.99969 2.09516 2.08903 2.09893 2.09085 2.08577 2.10651 2.02834 2.18163 2.07322 2.09837 2.08827 2.09654 2.10255 2.08606 2.09457 2.08761 2.09735 2.09823 2.07922 2.08480 2.11916 2.09331 2.10594 2.08387 2.08568 2.08618 2.11132 2.10639 2.07926 2.09752 2.08856 2.08892 2.10571 -2.82985 1.32644 -0.73427 3.06764 -0.07469 1.26446 -0.87986 -1.94919 2.18967 -0.03659 3.06115 -3.10334 -0.00560 3.13147 -0.00476 -1.02263 2.12432 1.03231 -2.10392 -2.66460 0.51964 1.52232 -1.57663 -0.56668 2.61756 -3.13809 0.01598 -0.00176 -3.13088 3.13742 0.00674 0.00125 -3.12943 0.00119 -3.14159 3.13023 -0.01254 -0.00017 -3.13863 3.13038 -0.00808 0.00693 -3.13461 -3.13398 0.00767 3.13268 -0.02117 -0.00967 3.11968 -0.00010 3.13963 -3.14051 -0.00077 -0.00041 -3.14014 3.13804 -0.00170 3.14110 -0.00295 -0.00055 3.13859 0.00472 -3.14107 -3.12478 0.01262 -0.00457 3.13971 3.13951 0.00061 0.00250 3.14138 -3.13486 0.00402 0.00002 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0.00006 -0.00008 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00000 0.00009 0.00005 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00009 -0.00003 0.00007 -0.00008 0.00018 0.00019 0.00022 -0.00008 -0.00002 -0.00011 0.00010 -0.00001 0.00012 0.00002 -0.00001 0.00000 0.00003 0.00011 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00006 -0.00011 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00005 -0.00002 0.00007 0.00004 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00006 -0.00003 -0.00004 -0.00010 -0.00016 0.00016 0.00023 0.00123 0.00071 0.00058 0.00005 -0.00018 -0.00030 0.00049 0.00038 0.00150 0.00178 0.00148 0.00176 0.00169 0.00197 -0.00021 -0.00010 -0.00016 -0.00005 -0.00028 -0.00017 0.00028 0.00016 0.00001 -0.00011 -0.00028 -0.00044 0.00000 -0.00016 -0.00002 -0.00001 0.00011 0.00011 0.00000 -0.00003 0.00016 0.00013 -0.00001 0.00001 -0.00007 -0.00006 -0.00002 -0.00002 0.00005 0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00005 0.00004 0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00002 3.43714 2.78245 2.65096 2.39545 2.68381 2.60496 1.93272 1.94604 1.94590 2.89178 2.93405 2.09288 2.67987 2.67404 2.66725 2.07166 2.67232 2.06573 2.67999 2.67824 2.67380 2.07040 2.67015 2.07073 2.07060 2.65406 2.67028 2.06748 2.67441 2.06742 2.66728 2.06901 2.06778 2.06762 2.14437 2.03349 2.10301 1.93345 1.92240 1.93315 1.88397 1.93967 1.92394 1.93626 1.91834 1.86206 2.07027 2.12107 2.09183 2.16315 2.11963 1.99955 2.09516 2.08903 2.09893 2.09085 2.08577 2.10652 2.02839 2.18169 2.07311 2.09837 2.08827 2.09654 2.10256 2.08606 2.09456 2.08761 2.09736 2.09822 2.07917 2.08478 2.11923 2.09336 2.10595 2.08382 2.08567 2.08618 2.11133 2.10642 2.07926 2.09750 2.08854 2.08897 2.10567 -2.82989 1.32634 -0.73444 3.06780 -0.07446 1.26570 -0.87915 -1.94861 2.18972 -0.03677 3.06085 -3.10284 -0.00522 3.13297 -0.00298 -1.02115 2.12608 1.03400 -2.10196 -2.66481 0.51954 1.52216 -1.57668 -0.56696 2.61739 -3.13780 0.01614 -0.00175 -3.13100 3.13714 0.00630 0.00125 -3.12959 0.00117 3.14158 3.13034 -0.01243 -0.00017 -3.13866 3.13054 -0.00795 0.00693 -3.13460 -3.13405 0.00761 3.13265 -0.02119 -0.00962 3.11972 -0.00009 3.13962 -3.14049 -0.00078 -0.00041 -3.14012 3.13806 -0.00165 3.14114 -0.00292 -0.00052 3.13861 0.00471 -3.14106 -3.12479 0.01262 -0.00457 3.13970 3.13953 0.00061 0.00248 3.14137 -3.13489 0.00400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000012 0.004136 0.001163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.863589e-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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 15 6 11 8 5 8 27 31 32 7 8 20 9 10 12 21 13 22 15 16 14 23 14 24 25 17 18 26 19 28 19 29 30 1.8188 1.4723 1.4029 1.2677 1.4204 1.3784 1.0227 1.0298 1.0298 1.5302 1.5527 1.1075 1.4181 1.415 1.4114 1.0963 1.4141 1.0931 1.4181 1.4172 1.4149 1.0956 1.413 1.0958 1.0957 1.4045 1.413 1.0941 1.4152 1.094 1.4115 1.0949 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 5 8 4 4 31 2 2 2 7 7 8 6 6 9 3 3 4 7 7 12 7 7 13 2 2 15 9 9 14 10 10 14 12 12 13 1 1 11 11 11 18 15 15 19 16 16 19 17 17 18 2 4 4 4 5 5 5 6 6 6 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 11 8 27 27 31 32 32 7 8 20 8 20 20 9 10 10 4 6 6 12 21 21 13 22 22 15 16 16 14 23 23 14 24 24 13 25 25 11 17 17 18 26 26 19 28 28 19 29 29 18 30 30 118.4604 122.8655 116.5064 120.4983 110.768 110.1347 110.7491 107.9482 111.1363 110.2401 110.9336 109.9135 106.6813 118.617 121.5292 119.8531 123.9379 121.4395 114.5739 120.0436 119.6925 120.26 119.797 119.5059 120.6941 116.2153 124.998 118.7867 120.2277 119.6493 120.1229 120.4673 119.5225 120.01 119.6112 120.1691 120.2196 119.1306 119.4503 121.419 119.938 120.6614 119.3968 119.5006 119.5293 120.9699 120.6875 119.1329 120.1792 119.6657 119.6861 120.648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 11 11 11 6 6 8 8 27 27 5 5 27 27 2 2 8 8 20 20 2 2 7 7 20 20 6 6 10 10 6 6 9 9 7 7 21 21 7 7 22 22 2 2 16 16 2 2 15 15 9 9 23 23 10 10 24 24 1 1 11 11 11 11 26 26 15 15 28 28 16 16 29 2 2 2 2 2 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 11 11 5 5 5 5 8 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 8 20 15 16 31 32 31 32 3 6 3 6 9 10 9 10 9 10 3 4 3 4 3 4 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 1 17 1 17 18 26 18 26 13 25 13 25 12 25 12 25 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 -162.1385 75.9994 -42.0707 175.7627 -4.2792 72.4484 -50.4122 -111.6806 125.4588 -2.0967 175.3907 -177.8082 -0.3207 179.4202 -0.2727 -58.5926 121.7146 59.1471 -120.5458 -152.6701 29.7731 87.2227 -90.3341 -32.4682 149.975 -179.799 0.9156 -0.1009 -179.3863 179.7608 0.386 0.0717 -179.3031 0.068 180.0002 179.3492 -0.7185 -0.0097 -179.8303 179.3575 -0.463 0.3972 -179.5999 -179.5636 0.4392 179.4891 -1.2129 -0.5538 178.7442 -0.0058 179.8877 -179.9378 -0.0442 -0.0233 -179.9169 179.7963 -0.0972 179.9715 -0.1692 -0.0313 179.8279 0.2704 -179.9698 -179.0365 0.7233 -0.262 179.892 179.8808 0.0348 0.1431 179.9876 -179.6141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.61499999999984 AuxInfo=1/0/N:14,12,13,19,18,9,10,17,16,7,15,11,6,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:32ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2;s6;s3s4s6;s7;s7;s2;s9;s10;s12s13;s1s11;s11;s15;s16;s17s18;s6;s9;s10;s12;s13;s14;s16;s4;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798856 0.000000 6.269742 3.540557 0.000000 4.889691 2.716484 2.281405 0.000000 6.058662 4.097179 2.808500 1.416937 0.000000 4.218847 1.454091 2.422861 2.484500 3.828579 0.000000 4.647090 2.362325 3.274649 3.245390 4.530259 1.509468 0.000000 5.119510 2.441193 1.221820 1.385670 2.463262 1.542191 2.517048 0.000000 6.049280 3.680684 3.320472 3.910355 4.954222 2.505753 1.403637 3.025414 0.000000 4.050044 2.634544 4.566533 3.990159 5.296150 2.532830 1.400131 3.633402 2.432748 0.000000 2.702210 1.381244 4.083167 3.415715 4.617854 2.434314 3.629657 3.168770 4.871343 3.929775 0.000000 6.804104 4.776546 4.632003 5.040368 6.005909 3.791736 2.419737 4.337538 1.396046 2.801329 6.041092 0.000000 5.118509 4.031008 5.591099 5.103734 6.291155 3.811259 2.418923 4.781357 2.801212 1.398263 5.316061 2.423217 0.000000 6.412691 4.917495 5.619603 5.549487 6.603103 4.302458 2.793300 5.067375 2.423632 2.423771 6.227315 1.399938 1.397852 0.000000 1.713629 2.327732 5.441024 4.421862 5.553617 3.667635 4.604574 4.446922 5.952241 4.510977 1.411513 6.980096 5.807026 6.920394 0.000000 4.008423 2.477959 3.842886 3.769272 4.754258 2.913326 4.347109 3.295276 5.359519 4.974406 1.397484 6.660184 6.357570 7.086911 2.443357 0.000000 2.703348 3.624625 6.372530 5.473373 6.450909 4.849982 5.912461 5.505097 7.220671 5.879559 2.428089 8.297383 7.167503 8.276004 1.392480 2.824511 0.000000 4.503598 3.714945 5.083280 4.962547 5.781112 4.306484 5.713014 4.627855 6.742499 6.237690 2.404417 8.031816 7.616665 8.414847 2.790169 1.400212 2.427683 0.000000 3.998437 4.159174 6.217276 5.697028 6.546907 5.101058 6.374331 5.574272 7.556220 6.620016 2.785253 8.757143 7.968624 8.939615 2.411866 2.433813 1.401264 1.397231 0.000000 4.718518 2.117083 2.621037 3.366696 4.603740 1.117068 2.175505 2.188235 2.863449 3.232985 2.599077 4.165921 4.428716 4.803296 3.899574 2.667036 4.898230 3.986540 4.926892 0.000000 6.699389 4.090671 2.714691 3.913117 4.783786 2.703305 2.169097 2.835370 1.092028 3.422128 5.119040 2.162133 3.893228 3.414289 6.350890 5.330001 7.528345 6.694178 7.670906 2.829176 0.000000 2.995764 2.229835 4.982827 4.055823 5.398712 2.744518 2.164541 3.902794 3.422763 1.094409 3.381729 3.895718 2.169206 3.418269 3.672697 4.612876 5.038676 5.752341 5.930867 3.459678 4.323521 0.000000 7.884155 5.764795 5.093188 5.774006 6.590718 4.660402 3.407533 5.024406 2.155773 3.890555 6.994911 1.089227 3.410068 2.161308 8.000042 7.499174 9.296474 8.872484 9.680924 4.928271 2.486756 4.984945 0.000000 5.137771 4.640947 6.585413 5.871249 7.047430 4.687298 3.405611 5.694830 3.890421 2.156866 5.853297 3.410929 1.089210 2.160276 6.107108 7.014602 7.437402 8.193490 8.380194 5.318774 4.982437 2.493603 4.310428 0.000000 7.277854 5.971766 6.628412 6.551707 7.538287 5.391317 3.882198 6.119278 3.409049 3.410184 7.279430 2.160364 2.159529 1.088898 7.907403 8.164816 9.262627 9.482509 9.973002 5.869135 4.311873 4.317758 2.488079 2.488919 0.000000 4.876773 2.788985 3.017761 3.525935 4.420175 2.653333 4.136426 2.770415 4.911651 5.038850 2.174600 6.276519 6.378055 6.905649 3.437643 1.088137 3.912527 2.159886 3.415861 2.224827 4.681355 4.910143 7.006769 7.166273 7.989658 0.000000 4.093901 2.397990 3.213812 1.025888 2.054107 2.680524 3.301614 2.130474 4.223298 3.685718 3.148578 5.235067 4.815054 5.485944 3.883983 3.832545 5.001276 4.959481 5.453847 3.680071 4.468139 3.525385 6.084730 5.431879 6.465916 3.874763 0.000000 2.861722 4.484152 7.406673 6.348573 7.295117 5.796319 6.739814 6.487225 8.089887 6.528871 3.418865 9.086651 7.737168 8.933513 2.156704 3.915771 1.091261 3.419018 2.170282 5.897784 8.477074 5.589091 10.116618 7.869727 9.871339 5.003779 5.767312 0.000000 5.594727 4.619666 5.353386 5.557587 6.221562 4.981600 6.434317 5.132409 7.327387 7.102848 3.392972 8.660310 8.473934 9.169663 3.881288 2.154573 3.414780 1.091131 2.159055 4.521006 7.132602 6.710082 9.423751 9.115420 10.244443 2.475616 5.708220 4.318738 0.000000 4.860516 5.247355 7.172203 6.692858 7.449109 6.171313 7.455126 6.595262 8.622350 7.690539 3.874039 9.828948 9.027895 10.010917 3.397210 3.418005 2.157606 2.159355 1.088792 5.943477 8.706167 6.977572 10.743945 9.408795 11.038581 4.310402 6.458878 2.493855 2.486457 0.000000 6.469960 4.453563 2.757752 2.015028 1.031094 4.149473 5.086877 2.712336 5.486716 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1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.61499999999984 AuxInfo=1/0/N:14,12,13,19,18,9,10,17,16,7,15,11,6,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:32ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2;s6;s3s4s6;s7;s7;s2;s9;s10;s12s13;s1s11;s11;s15;s16;s17s18;s6;s9;s10;s12;s13;s14;s16;s4;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.941867 0.000000 6.454094 3.637110 0.000000 4.920499 2.743621 2.336244 0.000000 6.059167 4.141368 2.860714 1.420380 0.000000 4.400935 1.472332 2.463956 2.467968 3.819300 0.000000 4.943698 2.428568 3.268592 3.282981 4.531733 1.530233 0.000000 5.246951 2.495438 1.267667 1.378399 2.458128 1.552676 2.539725 0.000000 6.361530 3.753823 3.283096 3.999956 5.001560 2.536012 1.418114 3.067891 0.000000 4.430901 2.730856 4.572915 4.015148 5.269651 2.570716 1.415034 3.657480 2.451760 0.000000 2.798278 1.402926 4.149359 3.347343 4.579942 2.470763 3.726031 3.169933 4.954475 4.091865 0.000000 7.183544 4.876939 4.588749 5.147785 6.054229 3.840054 2.451002 4.387436 1.411435 2.829141 6.163513 0.000000 5.553092 4.144177 5.582442 5.160267 6.277721 3.863021 2.447611 4.817387 2.823659 1.414123 5.497174 2.444204 0.000000 6.844251 5.037813 5.595346 5.645539 6.626750 4.363625 2.833752 5.118914 2.450490 2.454078 6.394729 1.414909 1.412970 0.000000 1.818791 2.395221 5.507224 4.346676 5.478956 3.746639 4.787084 4.457174 6.121821 4.796312 1.418144 7.213096 6.132920 7.222705 0.000000 4.114569 2.501498 3.869390 3.687758 4.720011 2.921905 4.394110 3.262602 5.371572 5.097164 1.417233 6.706948 6.491028 7.190390 2.440361 0.000000 2.791491 3.702785 6.417508 5.378359 6.352208 4.929589 6.094084 5.498294 7.378210 6.179261 2.461756 8.524332 7.515153 8.588855 1.404472 2.833105 0.000000 4.624210 3.768588 5.079304 4.860069 5.709882 4.333239 5.790559 4.581206 6.769360 6.416760 2.450324 8.102503 7.812561 8.564404 2.805423 1.413041 2.443847 0.000000 4.111053 4.240378 6.238317 5.597269 6.456091 5.166866 6.519113 5.550747 7.658978 6.881350 2.840722 8.918998 8.264319 9.190401 2.435759 2.454526 1.415214 1.411469 0.000000 4.935372 2.126630 2.601752 3.312392 4.565149 1.107501 2.173161 2.150481 2.827586 3.290052 2.658766 4.162835 4.488956 4.843615 4.004679 2.680643 5.006815 4.021956 5.013831 0.000000 6.961463 4.142674 2.668046 4.011676 4.860037 2.722337 2.180141 2.881907 1.096269 3.443177 5.158499 2.180232 3.919884 3.445034 6.456210 5.288435 7.609367 6.647214 7.692740 2.751657 0.000000 3.397618 2.323035 5.009569 4.048812 5.351067 2.776168 2.172772 3.919489 3.439463 1.093138 3.571516 3.922217 2.184685 3.447402 4.001968 4.778141 5.390866 5.990377 6.251759 3.538978 4.341550 0.000000 8.262543 5.863627 5.036796 5.898087 6.660206 4.708427 3.441660 5.078243 2.173120 3.924735 7.104884 1.095604 3.438954 2.181342 8.217971 7.522629 9.501199 8.908763 9.811075 4.910437 2.505890 5.017793 0.000000 5.598825 4.757610 6.584814 5.919211 7.020515 4.742560 3.437991 5.730805 3.919432 2.174312 6.055666 3.438666 1.095783 2.178532 6.473593 7.178658 7.842027 8.436349 8.732881 5.397688 5.015657 2.512132 4.346967 0.000000 7.733347 6.100462 6.602624 6.658836 7.567609 5.459299 3.929460 6.176663 3.443366 3.446803 7.459083 2.181925 2.180718 1.095710 8.232694 8.278276 9.603640 9.646061 10.246381 5.916932 4.350708 4.353894 2.515398 2.512516 0.000000 4.985828 2.787680 3.028206 3.463121 4.422754 2.617148 4.109903 2.724049 4.843725 5.077589 2.187913 6.232559 6.416441 6.912025 3.440150 1.094063 3.926952 2.170562 3.438998 2.162766 4.567325 4.992242 6.938912 7.231606 8.001427 0.000000 4.072153 2.357654 3.243758 1.022748 2.088099 2.597972 3.290038 2.092112 4.274363 3.667856 3.032787 5.317509 4.845621 5.562028 3.778880 3.732827 4.900432 4.864236 5.362997 3.576787 4.523884 3.466737 6.188038 5.457355 6.559157 3.791143 0.000000 2.907420 4.559373 7.451963 6.248115 7.178197 5.880793 6.940067 6.480875 8.273237 6.855633 3.445734 9.350555 8.128438 9.291492 2.164274 3.927018 1.094035 3.442435 2.189341 6.016533 8.580193 5.965074 10.360962 8.328954 10.265748 5.020906 5.664312 0.000000 5.719044 4.662279 5.311368 5.445725 6.146983 4.983670 6.470707 5.061344 7.297839 7.243685 3.436897 8.667788 8.623788 9.262136 3.900265 2.168361 3.438552 1.094870 2.178239 4.521896 7.023706 6.918072 9.387825 9.316192 10.347473 2.483121 5.614561 4.353472 0.000000 4.967262 5.334149 7.184397 6.588367 7.347926 6.240511 7.604693 6.567850 8.724623 7.964912 3.934931 9.993554 9.341230 10.273607 3.426025 3.448039 2.175771 2.182698 1.094218 6.034726 8.720834 7.315429 10.872515 9.787470 11.326708 4.343362 6.372821 2.520132 2.519667 0.000000 6.397010 4.528892 3.007342 2.028636 1.029829 4.244419 5.194434 2.830932 5.662593 6.032089 4.675593 6.816476 7.126592 7.476624 5.567617 4.542620 6.243960 5.347878 6.148477 4.811287 5.383662 6.063927 7.390556 7.895580 8.449708 4.214641 2.728106 7.092883 5.642999 6.948838 0.000000 6.854093 4.719279 2.761003 2.021097 1.029753 4.116836 4.586948 2.685775 4.768479 5.410459 5.323128 5.710565 6.255643 6.392563 6.325655 5.426169 7.262458 6.494335 7.339352 4.827960 4.535176 5.682383 6.178131 7.056689 7.269674 4.972006 2.788865 8.119137 6.868552 8.248722 1.694797 0.000000 0.4852782 0.2285144 0.1850442 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= 219 219 219 219 219 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= 10440 NPrTT= 53087 LenC2= 9246 LenP2D= 29702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.23D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1259.79651000321 -1259.72314674796 0.073363255250 -1260.01740184964 -0.294255101681 -1260.04001877237 -0.022616922730 -1260.13341476914 -0.093395996778 -1260.13788202036 -0.004467251212 -1260.13864512633 -0.000763105969 -1260.13877262128 -0.000127494950 -1260.13878354123 -0.000010919956 -1260.13888784001 -0.000104298782 -1260.13888809464 -0.000000254629 -1260.13888834128 -0.000000246639 -1260.13888864925 -0.000000307971 -1260.13888870176 -0.000000052508 -1260.13888870318 -0.000000001421 -1260.13888870336 -0.000000000181 -1260.13888870336 0.000000000002 -1260.13888870336 0.000000000003 -1260.13888870 18 1.255878548145e+03 -5.975163203466e+03 1.950979404328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.40850112e-01 -2.48590932e-02 -1.02881747e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021888975 0.028208786 0.032941978 -0.004270383 0.002298562 -0.001681385 -0.011468824 -0.039100511 -0.053287882 0.003717492 0.011611533 0.011595443 -0.003913049 -0.009735601 -0.007774910 0.003545465 0.000558036 0.004335845 0.001471468 -0.003904544 -0.005411998 0.010320805 0.026292521 0.041413164 0.000443681 -0.005529062 -0.005401419 0.008651320 0.004423541 0.008796895 -0.001628741 0.004114028 0.009243049 -0.008097554 -0.002192098 -0.006123793 -0.001523702 0.006359207 0.005583467 -0.009887517 0.005861145 0.000402277 0.020616155 -0.020944241 -0.023175466 -0.001651004 -0.003111887 -0.005044141 0.005971894 0.003704877 0.004912050 0.005902143 -0.006603373 -0.008460898 0.010908294 -0.000919355 -0.000015871 -0.003544224 -0.004671912 0.004089278 0.000693166 -0.002177422 -0.001795708 -0.001162150 -0.000733065 -0.001349521 -0.003326005 -0.000922163 -0.002709422 -0.000426550 0.003307776 0.002851217 -0.004108158 0.002507676 0.000159685 -0.002466445 -0.002157256 -0.002129925 0.000056883 0.002255825 -0.006929521 0.000669584 0.001427656 0.001616577 0.001283553 -0.001572669 -0.001779342 0.003918562 -0.000201601 0.000217055 0.006380414 -0.000093242 0.001845534 -0.005187601 0.001638833 0.003067688 0.053287882 0.011487508 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1260.15312014787 -1260.15313642499 -0.000016277124 -1260.15313594178 0.000000483214 -1260.15313655093 -0.000000609154 -1260.15313658248 -0.000000031552 -1260.15313658807 -0.000000005587 -1260.15313658824 -0.000000000166 -1260.15313658823 0.000000000004 -1260.15313659 8 1.254943409295e+03 -5.926058565015e+03 1.927011334329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709860 -18.818935 -18.752423 -14.062633 -14.029247 -10.015285 -9.991715 -9.989514 -9.974745 -9.929888 -9.927742 -9.927488 -9.925741 -9.922429 -9.910074 -9.909385 -9.909080 -9.908794 -9.907255 -9.188682 -7.014661 -7.000722 -7.000163 -1.000383 -0.968222 -0.904229 -0.817814 -0.785175 -0.768980 -0.755578 -0.719485 -0.691789 -0.679107 -0.675200 -0.643436 -0.578765 -0.566283 -0.559273 -0.545044 -0.532888 -0.506991 -0.493841 -0.476069 -0.468840 -0.455160 -0.442907 -0.434887 -0.421984 -0.410120 -0.399559 -0.395592 -0.389525 -0.380787 -0.376401 -0.368031 -0.351241 -0.347392 -0.335995 -0.324988 -0.313399 -0.310738 -0.307412 -0.299265 -0.296961 -0.272004 -0.244338 -0.238946 -0.233326 -0.229166 -0.223697 -0.219093 -0.205715 -0.059901 -0.050140 -0.048417 -0.040870 -0.032915 -0.025661 0.031976 0.057306 0.073925 0.083776 0.085327 0.093166 0.103958 0.108868 0.119933 0.126216 0.129352 0.134294 0.135794 0.141183 0.150698 0.162902 0.164402 0.167768 0.178761 0.194195 0.205420 0.210241 0.222680 0.228393 0.239738 0.246243 0.253336 0.259779 0.270051 0.277660 0.284862 0.301750 0.312291 0.312966 0.323372 0.328147 0.332239 0.335865 0.347191 0.348927 0.352503 0.354405 0.365730 0.367035 0.373739 0.375801 0.384335 0.386055 0.393197 0.396212 0.400059 0.403170 0.408511 0.412248 0.424356 0.431145 0.436914 0.456251 0.459937 0.463440 0.471351 0.473635 0.491792 0.499463 0.513741 0.522485 0.533257 0.535699 0.560277 0.576493 0.590364 0.596861 0.604766 0.611691 0.617244 0.626543 0.646084 0.653979 0.661174 0.674562 0.683434 0.697398 0.708264 0.731070 0.747696 0.768295 0.794375 0.839301 0.848735 0.854618 0.867945 0.889266 0.899670 0.911231 0.914230 0.932727 0.940544 0.952953 0.964795 0.968365 0.992174 1.006051 1.018867 1.030311 1.051942 1.083794 1.102239 1.118813 1.149035 1.154096 1.187067 1.198011 1.216103 1.279196 1.287681 1.297043 1.344327 1.387370 1.434404 1.464231 1.504156 1.718940 1.830562 5.872255 5.907136 5.915593 8.829918 22.245834 22.323263 22.471167 22.509466 22.543922 22.554361 22.556754 22.611541 22.626933 22.654361 22.667570 22.679643 22.758581 22.776546 31.398329 31.458921 41.555569 41.566903 217.733324 137.016911 29.115560 29.117576 22.046518 22.050385 15.956153 15.956226 15.956971 15.955242 15.954992 15.954380 15.954665 15.955759 15.956039 15.955759 15.955588 15.956285 15.954631 15.954614 21.398396 20.479085 20.497780 20.498114 2.461852 2.408943 2.278161 1.912857 1.580776 2.231923 1.919968 1.738013 1.748411 1.773811 1.823706 1.732902 1.634662 1.640307 1.589587 1.584794 1.521282 1.535509 1.454541 1.193599 1.230268 1.525895 1.453591 1.498829 1.345895 1.459288 1.446800 1.615890 1.426805 1.584180 1.238034 1.912834 1.705376 1.511161 1.528793 1.072588 1.724616 1.701074 1.632103 1.607874 1.698943 2.423329 1.970923 1.496054 1.560803 1.176819 1.920232 1.666328 1.973152 1.567191 1.648754 1.655714 1.481537 1.850739 2.609222 2.109597 1.724083 1.862391 1.571787 1.840643 1.528405 1.299461 1.579030 1.256215 1.823314 1.212247 1.301001 1.393359 1.239632 1.634411 1.532407 1.761188 1.537700 1.938289 1.442135 1.424133 1.037538 1.239366 1.203850 1.392221 1.489059 1.573501 1.342224 1.342877 1.449851 1.477029 1.545112 1.503873 1.775555 1.486362 1.949680 1.604385 1.563806 1.950812 1.738411 1.747930 1.807793 2.194029 1.721500 1.897319 1.713514 1.556780 1.737706 1.725804 1.667069 1.725431 1.768467 2.012388 2.012711 2.116268 2.000063 2.424038 1.763799 2.272167 1.898243 2.220714 2.010195 1.950575 2.043436 2.339872 2.446543 1.962781 2.347607 2.088925 2.160469 2.599516 2.353090 2.107402 2.682895 2.226806 3.154335 2.218304 2.023942 2.030565 2.531837 2.993674 2.745374 2.439633 2.776846 2.676782 2.635840 2.594631 2.748786 2.735345 2.935595 2.804941 2.839922 2.740990 2.946046 2.930645 2.928643 3.019639 2.885290 2.926435 2.906073 3.012292 2.976666 3.005093 3.014062 3.178752 3.016179 2.774136 2.699680 3.004117 2.854870 2.859935 2.777618 2.911308 3.151830 2.856832 3.000137 2.877812 3.349701 3.437649 3.033831 3.085911 5.177310 5.468660 16.517905 16.577110 16.516058 34.870172 57.408064 57.409371 57.402664 57.406189 57.403669 57.406297 57.406782 57.401686 57.393651 57.397471 57.390245 57.396269 57.383063 57.381658 80.089036 80.057099 105.842566 105.840130 561.953863 1.254943409295D+03 PT3702.200S Fri Mar 2 06:32:33 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.019238 -0.318956 -0.231643 -0.363399 -0.493953 -0.261786 0.382129 0.167161 -0.398601 -0.409670 0.568869 -0.232491 -0.223612 -0.243298 -0.407554 -0.336105 -0.205587 -0.241500 -0.240484 0.254903 0.265472 0.289790 0.232398 0.232866 0.232979 0.277213 0.357776 0.255232 0.234816 0.237503 0.298819 0.301474 0.00000 -10.01529 -9.99172 -9.98951 -9.97475 -9.92989 -9.92774 -9.92749 -9.92574 -9.92243 -9.91007 -9.90938 -9.90908 -9.90879 -9.90725 -9.18868 -7.01466 -7.00072 -7.00016 -1.00038 -0.96822 -0.90423 -0.81781 -0.78518 -0.76898 -0.75558 -0.71949 -0.69179 -0.67911 -0.67520 -0.64344 -0.57876 -0.56628 -0.55927 -0.54504 -0.53289 -0.50699 -0.49384 -0.47607 -0.46884 -0.45516 -0.44291 -0.43489 -0.42198 -0.41012 -0.39956 -0.39559 -0.38953 -0.38079 -0.37640 -0.36803 -0.35124 -0.34739 -0.33600 -0.32499 -0.31340 -0.31074 -0.30741 -0.29926 -0.29696 -0.27200 -0.24434 -0.23895 -0.23333 -0.22917 -0.22370 -0.21909 -0.20571 -0.05990 -0.05014 -0.04842 -0.04087 -0.03292 -0.02566 0.03198 0.05731 0.07393 0.08378 0.08533 0.09317 0.10396 0.10887 0.11993 0.12622 0.12935 0.13429 0.13579 0.14118 0.15070 0.16290 0.16440 0.16777 0.17876 0.19420 0.20542 0.21024 0.22268 0.22839 0.23974 0.24624 0.25334 0.25978 0.27005 0.27766 0.28486 0.30175 0.31229 0.31297 0.32337 0.32815 0.33224 0.33586 0.34719 0.34893 0.35250 0.35441 0.36573 0.36704 0.37374 0.37580 0.38434 0.38605 0.39320 0.39621 0.40006 0.40317 0.40851 0.41225 0.42436 0.43114 0.43691 0.45625 0.45994 0.46344 0.47135 0.47364 0.49179 0.49946 0.51374 0.52249 0.53326 0.53570 0.56028 0.57649 0.59036 0.59686 0.60477 0.61169 0.61724 0.62654 0.64608 0.65398 0.66117 0.67456 0.68343 0.69740 0.70826 0.73107 0.74770 0.76830 0.79438 0.83930 0.84873 0.85462 0.86794 0.88927 0.89967 0.91123 0.91423 0.93273 0.94054 0.95295 0.96479 0.96837 0.99217 1.00605 1.01887 1.03031 1.05194 1.08379 1.10224 1.11881 1.14903 1.15410 1.18707 1.19801 1.21610 1.27920 1.28768 1.29704 1.34433 1.38737 1.43440 1.46423 1.50416 1.71894 1.83056 5.87226 5.90714 5.91559 8.82992 22.24583 22.32326 22.47117 22.50947 22.54392 22.55436 22.55675 22.61154 22.62693 22.65436 22.66757 22.67964 22.75858 22.77655 31.39833 31.45892 41.55557 41.56690 217.73332 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22402 0.97472 1.01005 1.09012 0.92519 1.79986 1.79568 1.79184 0.22743 0.22823 0.22835 0.88753 0.82949 0.78266 0.89687 0.84093 0.76003 1.13231 0.85935 0.93855 0.92901 0.98810 1.27102 1.17583 0.20979 0.44988 0.36096 1.13253 0.85917 0.97293 0.85825 1.03946 1.20386 1.13183 0.38419 0.36132 0.31936 1.15917 0.83118 0.82760 0.69773 1.18722 0.91408 0.98835 0.45934 0.13319 0.14739 1.15941 0.83105 0.85108 0.77055 0.97216 0.80907 1.25093 0.18699 0.11258 0.56068 1.17441 0.81384 0.73922 0.67826 0.84987 0.86854 0.84637 0.08111 0.06106 0.15292 1.17438 0.81388 0.75204 0.43484 0.86580 0.84966 0.87364 -0.12300 0.01142 -0.02653 1.17455 0.81402 0.79080 0.25645 0.74439 0.89397 0.84222 0.17495 0.10368 0.02724 1.17437 0.81404 0.75061 0.56089 0.89252 0.86291 0.86320 0.04811 0.20832 0.20906 1.17438 0.81401 0.75055 0.57446 0.91956 0.83340 0.86058 0.12571 0.13731 0.21954 1.17441 0.81399 0.77496 0.24417 0.76337 0.87202 0.90913 -0.05746 0.04012 -0.08719 1.17442 0.81414 0.75518 0.52348 0.90549 0.83897 0.85911 0.10969 0.09397 0.15435 1.17442 0.81413 0.75546 0.52255 0.89150 0.85178 0.85939 -0.00324 0.19737 0.15385 1.17442 0.81416 0.75590 0.53264 0.91255 0.84318 0.84564 0.14085 0.13719 0.08342 1.17443 0.81391 0.73664 0.74520 0.92120 0.82149 0.81070 0.08176 0.15832 0.08579 1.17432 0.81414 0.75076 0.51607 0.92772 0.83576 0.87397 0.03618 0.20220 0.18998 1.17439 0.81409 0.75593 0.51626 0.90003 0.82739 0.88550 0.00685 0.17772 0.15130 1.17441 0.81412 0.75440 0.54009 0.90857 0.82165 0.87457 0.01832 0.19761 0.13949 1.17439 0.81419 0.75384 0.53110 0.93984 0.81620 0.85529 0.14873 0.14904 0.05960 0.50866 0.23722 0.51235 0.22149 0.51155 0.20399 0.51584 0.25539 0.51576 0.25576 0.51576 0.25428 0.51365 0.21279 0.48494 0.15391 0.51102 0.23177 0.51474 0.25056 0.51439 0.24831 0.49712 0.19870 0.49578 0.19347 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.036828 -0.314803 -0.262891 -0.345240 -0.504505 -0.265602 0.373863 0.177734 -0.384028 -0.409514 0.552490 -0.228786 -0.217225 -0.239948 -0.349443 -0.321104 -0.209467 -0.243258 -0.242246 0.254128 0.266160 0.284458 0.228770 0.228483 0.229961 0.273559 0.361147 0.257209 0.234702 0.237301 0.304173 0.310749 0.00000 4.63028866e-01 -2.17845010e-01 -9.96080409e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1769 -0.5537 -0.2532 1.3251 -98.1626 -116.4113 -121.6805 -6.9011 -0.7042 0.3389 13.9222 -4.3265 -9.5957 -6.9011 -0.7042 0.3389 3.6662 -35.8172 9.8846 -21.7993 5.1782 -7.4329 -6.4728 13.9774 20.3522 6.0586 -4366.4794 -1701.1272 -1195.6967 76.8567 -344.7858 187.5691 -154.4679 -480.7731 -146.2454 -1093.4958 -988.1234 -594.2912 0.4652 -207.8482 41.1679 0 -1260.1531366 9.808E-9 2.26E-5 10.3508068,-3.216628,-7.1341788,-5.1307759,-0.523576,0.25196 C01 [X(C14H13Cl1N2O2)] 0.4630289 -0.217845 -0.099608 @ -0.000007340 0.000003572 0.000012442 0.000053478 0.000012346 0.000000750 0.000001528 0.000011148 0.000020275 -0.000007199 -0.000080197 0.000091842 0.000006138 0.000048801 -0.000063664 -0.000020948 -0.000028479 -0.000000781 0.000006525 0.000002437 0.000018234 -0.000010812 -0.000010296 -0.000114500 -0.000000546 -0.000008771 0.000001972 0.000014113 0.000010441 -0.000001335 -0.000070550 -0.000009727 0.000002497 -0.000005967 0.000002358 -0.000007894 0.000000104 0.000009916 0.000006415 -0.000009518 0.000006589 0.000004122 0.000020811 0.000011055 0.000027759 0.000004831 0.000003980 -0.000003938 -0.000005025 -0.000009202 -0.000005808 0.000011279 -0.000008536 -0.000006776 0.000013020 -0.000007392 -0.000004424 0.000003275 0.000012484 0.000004047 -0.000001014 0.000004068 -0.000006184 0.000000230 -0.000004665 0.000005420 -0.000001786 0.000005155 -0.000000669 0.000001468 0.000003277 0.000006433 -0.000000859 0.000006616 0.000004055 0.000000752 -0.000001005 -0.000002824 -0.000000926 0.000003262 -0.000004683 0.000002391 -0.000004892 0.000004129 0.000000465 -0.000002061 -0.000004118 0.000002810 -0.000005366 -0.000001024 -0.000003355 0.000011939 0.000009184 0.000002628 0.000011147 0.000009046 263.61499999999984 AuxInfo=1/0/N:14,12,13,19,18,9,10,17,16,7,15,11,6,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:32ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2;s6;s3s4s6;s7;s7;s2;s9;s10;s12s13;s1s11;s11;s15;s16;s17s18;s6;s9;s10;s12;s13;s14;s16;s4;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000267736 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H13ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.61499999999984 0 1 AuxInfo=1/0/N:14,12,13,19,18,9,10,17,16,7,15,11,6,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:32ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2;s6;s3s4s6;s7;s7;s2;s9;s10;s12s13;s1s11;s11;s15;s16;s17s18;s6;s9;s10;s12;s13;s14;s16;s4;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7307.inp" -scrdir="/scratch/" chk=000267736-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 000267736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000056 0.077884 0.030204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.666375e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1483.9506478712 224 520 224 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.61499999999984 AuxInfo=1/0/N:14,12,13,19,18,9,10,17,16,7,15,11,6,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:32ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2;s6;s3s4s6;s7;s7;s2;s9;s10;s12s13;s1s11;s11;s15;s16;s17s18;s6;s9;s10;s12;s13;s14;s16;s4;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.941868 0.000000 6.454094 3.637110 0.000000 4.920500 2.743621 2.336244 0.000000 6.059167 4.141368 2.860714 1.420380 0.000000 4.400935 1.472332 2.463956 2.467968 3.819300 0.000000 4.943698 2.428568 3.268591 3.282981 4.531733 1.530233 0.000000 5.246951 2.495438 1.267667 1.378400 2.458128 1.552676 2.539725 0.000000 6.361529 3.753823 3.283095 3.999956 5.001560 2.536011 1.418113 3.067891 0.000000 4.430901 2.730856 4.572915 4.015149 5.269651 2.570716 1.415034 3.657480 2.451760 0.000000 2.798278 1.402926 4.149359 3.347344 4.579942 2.470763 3.726031 3.169932 4.954475 4.091865 0.000000 7.183544 4.876938 4.588748 5.147785 6.054229 3.840053 2.451002 4.387436 1.411435 2.829141 6.163513 0.000000 5.553092 4.144176 5.582442 5.160267 6.277721 3.863021 2.447611 4.817387 2.823659 1.414123 5.497174 2.444204 0.000000 6.844251 5.037813 5.595346 5.645540 6.626750 4.363625 2.833752 5.118915 2.450490 2.454078 6.394730 1.414909 1.412970 0.000000 1.818792 2.395222 5.507224 4.346677 5.478956 3.746639 4.787085 4.457174 6.121821 4.796312 1.418144 7.213096 6.132920 7.222705 0.000000 4.114570 2.501498 3.869390 3.687758 4.720010 2.921905 4.394109 3.262601 5.371571 5.097164 1.417233 6.706947 6.491028 7.190390 2.440361 0.000000 2.791492 3.702786 6.417508 5.378360 6.352208 4.929590 6.094085 5.498294 7.378210 6.179261 2.461756 8.524332 7.515153 8.588855 1.404472 2.833106 0.000000 4.624211 3.768588 5.079304 4.860070 5.709882 4.333239 5.790560 4.581206 6.769361 6.416760 2.450325 8.102503 7.812561 8.564404 2.805423 1.413041 2.443847 0.000000 4.111054 4.240379 6.238317 5.597270 6.456091 5.166867 6.519113 5.550747 7.658978 6.881350 2.840722 8.918999 8.264319 9.190401 2.435759 2.454526 1.415214 1.411469 0.000000 4.935372 2.126629 2.601752 3.312393 4.565148 1.107501 2.173161 2.150480 2.827586 3.290052 2.658766 4.162835 4.488957 4.843616 4.004678 2.680643 5.006815 4.021956 5.013831 0.000000 6.961462 4.142673 2.668046 4.011676 4.860037 2.722336 2.180140 2.881907 1.096269 3.443176 5.158499 2.180232 3.919884 3.445034 6.456210 5.288434 7.609366 6.647213 7.692740 2.751657 0.000000 3.397618 2.323036 5.009569 4.048813 5.351068 2.776168 2.172773 3.919489 3.439463 1.093138 3.571516 3.922217 2.184685 3.447402 4.001969 4.778141 5.390866 5.990378 6.251759 3.538978 4.341550 0.000000 8.262543 5.863627 5.036796 5.898087 6.660206 4.708427 3.441660 5.078243 2.173120 3.924735 7.104884 1.095604 3.438953 2.181341 8.217971 7.522629 9.501199 8.908763 9.811076 4.910438 2.505891 5.017793 0.000000 5.598825 4.757610 6.584814 5.919211 7.020516 4.742561 3.437992 5.730806 3.919433 2.174312 6.055667 3.438667 1.095784 2.178532 6.473594 7.178658 7.842028 8.436349 8.732882 5.397689 5.015657 2.512132 4.346966 0.000000 7.733347 6.100461 6.602623 6.658836 7.567609 5.459299 3.929460 6.176663 3.443366 3.446803 7.459082 2.181925 2.180718 1.095709 8.232693 8.278275 9.603640 9.646061 10.246381 5.916932 4.350708 4.353893 2.515398 2.512515 0.000000 4.985829 2.787680 3.028205 3.463122 4.422753 2.617148 4.109903 2.724048 4.843724 5.077589 2.187914 6.232559 6.416440 6.912025 3.440150 1.094063 3.926952 2.170562 3.438999 2.162765 4.567325 4.992242 6.938913 7.231607 8.001426 0.000000 4.072153 2.357654 3.243758 1.022748 2.088099 2.597972 3.290038 2.092112 4.274362 3.667856 3.032787 5.317508 4.845621 5.562028 3.778881 3.732827 4.900432 4.864237 5.362997 3.576786 4.523883 3.466737 6.188038 5.457355 6.559156 3.791143 0.000000 2.907421 4.559373 7.451963 6.248115 7.178197 5.880793 6.940067 6.480874 8.273237 6.855633 3.445734 9.350555 8.128438 9.291492 2.164273 3.927018 1.094035 3.442435 2.189341 6.016532 8.580192 5.965074 10.360962 8.328954 10.265747 5.020906 5.664312 0.000000 5.719044 4.662279 5.311368 5.445726 6.146982 4.983671 6.470707 5.061344 7.297839 7.243685 3.436897 8.667788 8.623788 9.262137 3.900265 2.168361 3.438552 1.094870 2.178239 4.521896 7.023706 6.918073 9.387825 9.316193 10.347473 2.483122 5.614561 4.353472 0.000000 4.967262 5.334149 7.184397 6.588367 7.347925 6.240511 7.604693 6.567850 8.724623 7.964912 3.934931 9.993554 9.341229 10.273607 3.426025 3.448039 2.175771 2.182697 1.094218 6.034725 8.720834 7.315429 10.872515 9.787470 11.326708 4.343362 6.372821 2.520132 2.519667 0.000000 6.397011 4.528892 3.007343 2.028636 1.029828 4.244419 5.194434 2.830932 5.662593 6.032090 4.675593 6.816477 7.126592 7.476624 5.567617 4.542619 6.243960 5.347878 6.148477 4.811287 5.383662 6.063928 7.390556 7.895581 8.449708 4.214641 2.728106 7.092882 5.642998 6.948837 0.000000 6.854093 4.719279 2.761003 2.021097 1.029753 4.116836 4.586948 2.685775 4.768478 5.410460 5.323127 5.710565 6.255643 6.392564 6.325655 5.426168 7.262458 6.494336 7.339352 4.827960 4.535177 5.682384 6.178131 7.056690 7.269674 4.972005 2.788865 8.119136 6.868552 8.248722 1.694797 0.000000 C14H13ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.61499999999984 AuxInfo=1/0/N:14,12,13,19,18,9,10,17,16,7,15,11,6,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:32ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2;s6;s3s4s6;s7;s7;s2;s9;s10;s12s13;s1s11;s11;s15;s16;s17s18;s6;s9;s10;s12;s13;s14;s16;s4;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4852781 0.2285144 0.1850442 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53087 LenC2= 9246 LenP2D= 29702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.23D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 219 219 219 219 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1259.82855574273 -1259.67572328313 0.152832459599 -1260.01728294252 -0.341559659386 -1260.05993811792 -0.042655175402 -1260.14589826052 -0.085960142597 -1260.15176962084 -0.005871360326 -1260.15289992337 -0.001130302527 -1260.15303476468 -0.000134841306 -1260.15305255248 -0.000017787803 -1260.15309627518 -0.000043722702 -1260.15309551197 0.000000763207 -1260.15309675102 -0.000001239045 -1260.15309683257 -0.000000081549 -1260.15309693651 -0.000000103937 -1260.15309693868 -0.000000002172 -1260.15309693891 -0.000000000230 -1260.15309693895 -0.000000000042 -1260.15309693893 0.000000000021 -1260.15309694 18 1.254943712203e+03 -5.926059013389e+03 1.927011556375e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237429. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.11D-14 1.01D-09 XBig12= 3.93D+02 6.86D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 8.65D+01 1.24D+00. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 5.36D-01 1.02D-01. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 2.47D-04 1.17D-03. 82 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 6.02D-08 2.34D-05. 13 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 6.71D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 1.57D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 482 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.323 -11.899 179.287 0.576 -31.984 117.325 390.499 -10.725 358.349 -6.413 -113.486 218.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2396.800S Fri Mar 2 06:42:41 2018 -100.70986 -18.81894 -18.75242 -14.06263 -14.02924 -10.01528 -9.99171 -9.98951 -9.97474 -9.92988 -9.92774 -9.92748 -9.92573 -9.92242 -9.91007 -9.90938 -9.90908 -9.90879 -9.90725 -9.18868 -7.01466 -7.00072 -7.00016 -1.00039 -0.96822 -0.90423 -0.81781 -0.78517 -0.76898 -0.75557 -0.71948 -0.69179 -0.67911 -0.67520 -0.64343 -0.57876 -0.56628 -0.55927 -0.54504 -0.53289 -0.50699 -0.49384 -0.47606 -0.46883 -0.45516 -0.44290 -0.43488 -0.42198 -0.41012 -0.39956 -0.39559 -0.38952 -0.38079 -0.37640 -0.36803 -0.35124 -0.34739 -0.33599 -0.32499 -0.31340 -0.31074 -0.30741 -0.29926 -0.29696 -0.27201 -0.24433 -0.23895 -0.23333 -0.22917 -0.22370 -0.21909 -0.20571 -0.05990 -0.05014 -0.04841 -0.04087 -0.03291 -0.02566 0.03197 0.05730 0.07391 0.08377 0.08533 0.09318 0.10396 0.10887 0.11994 0.12622 0.12935 0.13430 0.13580 0.14118 0.15070 0.16290 0.16440 0.16777 0.17876 0.19420 0.20542 0.21024 0.22267 0.22839 0.23974 0.24621 0.25335 0.25979 0.27005 0.27763 0.28485 0.30174 0.31232 0.31297 0.32343 0.32815 0.33225 0.33585 0.34721 0.34894 0.35251 0.35445 0.36574 0.36704 0.37372 0.37581 0.38445 0.38608 0.39326 0.39624 0.40008 0.40319 0.40850 0.41227 0.42436 0.43115 0.43691 0.45623 0.45994 0.46344 0.47134 0.47363 0.49177 0.49946 0.51375 0.52251 0.53325 0.53568 0.56028 0.57650 0.59036 0.59687 0.60479 0.61172 0.61726 0.62656 0.64608 0.65402 0.66118 0.67457 0.68345 0.69740 0.70827 0.73106 0.74771 0.76830 0.79443 0.83929 0.84876 0.85460 0.86798 0.88926 0.89967 0.91123 0.91423 0.93273 0.94054 0.95296 0.96480 0.96838 0.99214 1.00605 1.01886 1.03032 1.05197 1.08380 1.10224 1.11881 1.14905 1.15410 1.18705 1.19799 1.21609 1.27918 1.28767 1.29705 1.34432 1.38737 1.43439 1.46423 1.50415 1.71895 1.83056 5.87222 5.90713 5.91560 8.82991 22.24584 22.32327 22.47117 22.50947 22.54393 22.55437 22.55676 22.61155 22.62693 22.65436 22.66757 22.67965 22.75858 22.77655 31.39833 31.45893 41.55557 41.56690 217.73332 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.036836 -0.314832 -0.262902 -0.345315 -0.504506 -0.265275 0.373604 0.177856 -0.384041 -0.409284 0.552367 -0.228789 -0.217253 -0.239922 -0.349486 -0.320957 -0.209456 -0.243289 -0.242204 0.254080 0.266169 0.284349 0.228767 0.228486 0.229941 0.273522 0.361104 0.257212 0.234699 0.237268 0.304196 0.310728 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N N C C C C C C C C C C C C C C -0.036836 -0.314832 -0.262902 0.015789 0.110418 -0.011195 0.373604 0.177856 -0.117872 -0.124935 0.552367 -0.000022 0.011233 -0.009981 -0.349486 -0.047435 0.047755 -0.008589 -0.004937 0.00000 -4.42418543e-01 2.46427840e-01 -1.23058268e-01 2.30322517e+02 -1.18989847e+01 1.79286954e+02 5.76256024e-01 -3.19841841e+01 1.17325248e+02 -10.3487 -7.1298 -4.1700 -0.0013 -0.0010 0.0005 27.7695 32.6897 33.4302 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 27.5546 32.6613 33.2824 48.5848 64.5319 84.4954 129.8116 135.4549 171.6720 182.7070 188.5994 204.6837 241.5143 264.7566 309.3899 325.9534 367.2224 400.8220 403.5507 442.3344 471.3163 534.1478 537.8504 566.5168 607.9166 616.3515 636.0976 665.1479 675.6592 700.5999 709.2415 720.4750 754.0703 755.7805 771.6379 810.0663 845.6568 862.8678 868.9915 922.7059 932.4595 940.5542 975.2325 987.0812 989.5984 991.4849 1002.3943 1020.8762 1029.4532 1042.5307 1086.4452 1132.7164 1139.6866 1173.6768 1175.2687 1189.9157 1201.6903 1224.2662 1234.7445 1266.6847 1271.7329 1283.8406 1290.9287 1327.8415 1378.3574 1383.8537 1427.1427 1437.0992 1456.9770 1470.9121 1482.0963 1576.3686 1593.3270 1602.7767 1610.6439 1619.1246 1675.0093 3004.1794 3125.7111 3134.0037 3142.0459 3146.3644 3155.3707 3161.7510 3165.7279 3177.1613 3179.0581 3396.7981 3517.1537 3536.7830 6.4823 5.8515 4.5279 5.9578 6.6320 7.0053 2.2518 1.7670 8.0894 3.0999 4.9893 5.3974 4.7003 5.0577 5.4260 6.2279 7.2471 8.8160 3.1214 3.3179 3.5415 7.2803 3.9110 6.4144 7.0865 6.2324 1.5343 2.9756 5.6824 3.2720 3.5235 1.9254 1.2568 1.5520 2.2660 6.3607 1.4645 1.2454 3.1739 5.1424 1.3768 1.5234 1.3133 1.7197 3.2377 6.6828 1.3134 7.4023 2.2127 2.0618 1.6049 1.5421 4.5675 1.0527 1.0755 1.1793 2.3996 3.0195 1.6400 1.6861 1.5217 1.1671 1.4076 1.2768 8.5695 7.8881 2.2501 2.2183 1.8601 2.3140 2.2403 6.2190 6.2787 7.2975 6.4395 7.5853 1.0670 1.0842 1.0851 1.0890 1.0858 1.0942 1.0899 1.0987 1.0950 1.0966 1.1005 1.0427 1.0993 1.0793 0.0029 0.0037 0.0030 0.0083 0.0163 0.0295 0.0224 0.0191 0.1405 0.0610 0.1046 0.1332 0.1615 0.2089 0.3060 0.3899 0.5758 0.8345 0.2995 0.3825 0.4635 1.2238 0.6666 1.2129 1.5430 1.3950 0.3658 0.7756 1.5284 0.9462 1.0443 0.5889 0.4211 0.5223 0.7949 2.4592 0.6171 0.5463 1.4121 2.5795 0.7053 0.7940 0.7359 0.9872 1.8681 3.8706 0.7775 4.5453 1.3816 1.3203 1.1161 1.1657 3.4954 0.8544 0.8752 0.9838 2.0416 2.6665 1.4731 1.5939 1.4500 1.1334 1.3821 1.3263 9.5925 8.9003 2.7002 2.6992 2.3265 2.9497 2.8994 9.1051 9.3914 11.0451 9.8424 11.7161 1.7637 5.7654 6.2463 6.3019 6.3158 6.3820 6.3937 6.4710 6.4655 6.5219 6.5532 7.0886 8.0118 7.9544 0.4043 0.9890 0.1824 2.5408 1.0169 4.3030 10.9772 17.2270 0.0921 5.8367 0.4507 0.5140 8.8318 5.9430 31.8307 2.6937 2.1695 1.4822 0.2112 6.0347 8.1276 12.4059 0.6495 8.2679 7.8240 3.2036 109.1730 74.1767 19.1461 6.6716 7.7084 98.3748 149.6726 51.8736 27.1285 12.7112 3.3140 0.1184 4.7975 13.6334 4.2030 4.9238 0.1219 0.2020 0.7082 81.4996 0.9653 55.2221 11.1184 35.3609 5.3007 8.0546 3.7752 0.3555 4.8916 15.0437 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