Gaussian 09 GINC-KIMIK2131 CBGUSER 000052754 EM64L-G09RevD.01 18-May-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 171.56269999999995 0 1 AuxInfo=1/0/N:6,7,10,11,8,9,4,12,5,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClNNCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s2;s5;s5;s8;s9;s1s10s11;s4;s4;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29262.inp" -scrdir="/scratch/" chk=000052754.chk nprocshared=8 mem=31GB #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 000052754 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 35 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 2 2 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 4 6 7 4 5 15 13 14 8 9 16 17 18 19 20 21 10 22 11 23 12 24 12 25 1.7209 1.4808 1.462 1.4621 1.4601 1.3852 1.0136 1.0985 1.0984 1.4076 1.4076 1.0958 1.0956 1.0957 1.0957 1.0958 1.0958 1.3949 1.0865 1.3949 1.0879 1.3949 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 4 4 5 2 2 2 3 3 13 3 3 8 2 2 2 16 16 17 2 2 2 19 19 20 5 5 10 5 5 11 8 8 12 9 9 12 1 1 10 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 7 5 15 15 3 13 14 13 14 14 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 10 22 22 11 23 23 12 24 24 12 25 25 10 11 11 111.0438 111.0377 110.6761 124.4606 117.7072 117.8289 123.0069 106.4573 105.3121 107.9304 107.767 105.0547 120.8895 120.8836 118.2269 112.4448 110.6141 110.4339 108.3557 108.1976 106.5815 110.6201 112.5396 110.3776 108.3692 106.578 108.1376 120.8823 121.655 117.4626 120.8908 120.0705 119.0387 120.0039 119.2285 120.7676 119.994 119.198 120.808 120.0037 119.9941 120.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 5 5 5 15 15 15 4 4 15 15 3 3 9 9 3 3 8 8 5 5 22 22 5 5 23 23 8 8 24 24 9 9 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 13 14 3 13 14 16 17 18 16 17 18 19 20 21 19 20 21 2 13 14 2 13 14 8 9 8 9 10 22 10 22 11 23 11 23 12 24 12 24 12 25 12 25 1 11 1 11 1 10 1 10 -64.4247 60.6526 171.8564 59.1699 -175.7527 -64.549 62.8998 -58.3934 -176.1372 -60.9013 177.8055 60.0617 57.8455 -63.535 175.5539 -178.3497 60.2697 -60.6414 -176.3071 59.2727 -53.704 4.3644 -120.0558 126.9674 -0.0143 -179.9881 179.3134 -0.6603 -179.9902 -0.169 -0.0157 179.8054 179.995 -0.0199 0.0205 -179.9943 0.0081 179.9508 -179.8204 0.1223 -0.0176 -179.9986 179.9971 0.0161 179.9575 -0.0047 0.0157 -179.9465 -179.9528 0.0095 0.0279 179.9901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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 25 25 25 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= 5253 NPrTT= 25941 LenC2= 4763 LenP2D= 16056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.74D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00491 0.00651 0.00823 0.00877 0.01237 0.01310 0.01832 0.01964 0.02012 0.02061 0.02078 0.02121 0.02156 0.02157 0.02157 0.02157 0.05003 0.06771 0.06968 0.06995 0.07537 0.07563 0.10167 0.13218 0.15070 0.15799 0.16000 0.16000 0.16000 0.16000 0.16012 0.16013 0.16046 0.16133 0.16829 0.17932 0.20284 0.20360 0.22047 0.22244 0.23343 0.23951 0.24998 0.25288 0.27350 0.33115 0.33929 0.33993 0.34154 0.34158 0.34165 0.34200 0.34291 0.34933 0.35086 0.35168 0.35217 0.36378 0.36721 0.37632 0.39706 0.41485 0.41865 0.45078 0.45482 0.46528 0.47127 0.47883 0.49281 RFO step: Lambda=-1.89406264D-07. 1 2 3 0.00226923 0.00000271 0.00000000 0.00000126 0.00000072 0.00000072 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 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 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 3.46067 2.74307 2.78176 2.78192 2.81604 2.63244 1.92650 2.09904 2.09775 2.70115 2.70192 2.11312 2.08635 2.08925 2.08629 2.11200 2.08923 2.66767 2.06708 2.65935 2.07314 2.65683 2.06791 2.66438 2.06761 2.03464 2.03399 2.00246 2.16754 2.04564 2.06951 1.98378 1.89612 1.89807 1.90664 1.89871 1.87771 2.12143 2.09919 2.06257 1.99706 1.91355 1.91050 1.88152 1.87285 1.88494 1.91344 1.99565 1.91006 1.88083 1.88534 1.87521 2.10631 2.10542 2.07145 2.11386 2.08828 2.08105 2.08759 2.09539 2.10021 2.08185 2.09995 2.10138 2.08660 2.08240 2.11419 -1.23594 0.89055 2.92949 1.21801 -2.93868 -0.89974 1.36457 -0.75140 -2.81611 -1.10166 3.06555 1.00084 0.75608 -1.35795 2.82096 -3.06062 1.10854 -0.99574 -3.11051 1.05203 -0.99310 0.06565 -2.05499 2.18306 0.00454 -3.13847 3.11113 -0.03188 3.13766 -0.00607 -0.00256 3.13690 -3.13892 0.00158 0.00131 -3.14138 0.00184 -3.14129 -3.13766 0.00240 0.00064 -3.14152 -3.13986 0.00117 3.14062 0.00018 0.00056 -3.13987 3.14134 -0.00141 0.00031 3.14074 -0.00014 0.00001 0.00006 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00004 0.00003 0.00007 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00005 0.00001 0.00002 0.00004 -0.00002 0.00001 -0.00004 0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00006 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00106 0.00001 0.00010 0.00004 -0.00003 0.00006 -0.00003 0.00009 0.00002 0.00004 0.00001 0.00006 0.00004 0.00003 0.00002 0.00009 0.00006 -0.00001 0.00000 0.00000 0.00002 0.00014 0.00006 0.00011 0.00007 -0.00015 -0.00012 -0.00021 -0.00004 0.00006 -0.00002 -0.00021 0.00012 -0.00012 0.00020 0.00003 -0.00002 0.00016 0.00001 -0.00017 -0.00001 -0.00001 -0.00008 0.00004 0.00011 -0.00005 -0.00005 -0.00001 0.00000 0.00004 -0.00003 0.00005 0.00001 0.00012 -0.00013 0.00006 0.00005 -0.00011 0.00032 -0.00018 -0.00014 0.00028 -0.00021 -0.00007 0.00022 0.00028 -0.00050 0.00086 0.00107 0.00104 0.00013 0.00034 0.00031 -0.00053 -0.00057 -0.00046 0.00015 0.00012 0.00023 0.00000 -0.00001 -0.00007 -0.00071 -0.00072 -0.00077 -0.00084 -0.00100 -0.00111 -0.00064 -0.00080 -0.00091 0.00054 0.00048 0.00033 0.00028 0.00000 0.00008 0.00005 0.00013 0.00005 0.00001 0.00000 -0.00004 -0.00006 0.00001 -0.00013 -0.00007 -0.00005 -0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00004 -0.00006 0.00002 0.00005 0.00001 0.00003 -0.00018 -0.00002 0.00004 0.00009 0.00008 -0.00012 0.00003 -0.00011 0.00002 -0.00005 0.00004 0.00001 -0.00002 -0.00004 -0.00001 0.00005 -0.00006 -0.00008 0.00006 -0.00010 0.00003 0.00004 0.00005 0.00011 0.00003 -0.00001 0.00003 0.00007 -0.00006 0.00000 0.00005 -0.00005 -0.00016 0.00004 -0.00040 0.00036 0.00023 -0.00018 0.00010 0.00008 0.00000 -0.00006 -0.00013 0.00000 -0.00005 0.00026 0.00002 0.00001 -0.00015 -0.00002 0.00020 -0.00005 -0.00005 -0.00008 0.00013 -0.00005 0.00005 0.00000 0.00006 -0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00006 -0.00009 -0.00075 -0.00055 0.00006 -0.00060 -0.00040 0.00051 0.00056 0.00036 0.00038 0.00043 0.00022 -0.00095 -0.00095 -0.00079 -0.00084 -0.00083 -0.00067 -0.00252 -0.00200 -0.00225 -0.00220 -0.00167 -0.00192 0.00074 0.00078 0.00041 0.00045 0.00011 0.00020 0.00007 0.00017 -0.00007 0.00004 -0.00004 0.00007 -0.00005 -0.00003 -0.00015 -0.00012 -0.00001 0.00003 -0.00012 -0.00008 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00004 -0.00001 -0.00123 -0.00001 0.00014 0.00013 0.00005 -0.00005 0.00000 -0.00002 0.00004 -0.00001 0.00005 0.00006 0.00003 -0.00001 0.00001 0.00014 0.00001 -0.00009 0.00006 -0.00010 0.00005 0.00019 0.00011 0.00021 0.00010 -0.00016 -0.00008 -0.00014 -0.00010 0.00006 0.00003 -0.00026 -0.00003 -0.00008 -0.00021 0.00040 0.00021 -0.00002 0.00011 -0.00009 -0.00001 -0.00006 -0.00022 0.00003 0.00007 0.00021 -0.00003 0.00001 -0.00015 0.00002 0.00016 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00009 -0.00011 0.00037 -0.00020 -0.00017 0.00030 -0.00022 -0.00009 0.00025 0.00031 -0.00056 0.00078 0.00032 0.00050 0.00019 -0.00027 -0.00009 -0.00002 -0.00001 -0.00010 0.00053 0.00055 0.00045 -0.00095 -0.00096 -0.00086 -0.00154 -0.00154 -0.00145 -0.00336 -0.00300 -0.00335 -0.00283 -0.00247 -0.00283 0.00128 0.00126 0.00075 0.00073 0.00011 0.00028 0.00012 0.00030 -0.00002 0.00005 -0.00003 0.00003 -0.00011 -0.00002 -0.00028 -0.00019 -0.00007 -0.00001 -0.00013 -0.00008 0.00006 0.00001 -0.00003 -0.00009 0.00003 0.00008 -0.00003 0.00002 3.45944 2.74306 2.78190 2.78206 2.81610 2.63238 1.92650 2.09902 2.09779 2.70114 2.70197 2.11318 2.08638 2.08924 2.08630 2.11214 2.08924 2.66758 2.06714 2.65925 2.07319 2.65701 2.06802 2.66460 2.06771 2.03448 2.03391 2.00232 2.16744 2.04570 2.06953 1.98353 1.89609 1.89799 1.90643 1.89910 1.87791 2.12141 2.09930 2.06248 1.99705 1.91348 1.91029 1.88155 1.87292 1.88515 1.91341 1.99566 1.90992 1.88084 1.88551 1.87522 2.10627 2.10546 2.07146 2.11388 2.08837 2.08094 2.08796 2.09519 2.10003 2.08215 2.09974 2.10129 2.08685 2.08271 2.11363 -1.23516 0.89087 2.92999 1.21820 -2.93894 -0.89983 1.36455 -0.75141 -2.81621 -1.10112 3.06610 1.00130 0.75512 -1.35891 2.82010 -3.06216 1.10700 -0.99718 -3.11387 1.04904 -0.99645 0.06282 -2.05747 2.18023 0.00582 -3.13720 3.11187 -0.03114 3.13777 -0.00579 -0.00243 3.13720 -3.13894 0.00163 0.00128 -3.14134 0.00173 -3.14131 -3.13794 0.00221 0.00057 -3.14153 -3.14000 0.00109 3.14068 0.00019 0.00053 -3.13996 3.14137 -0.00133 0.00028 3.14077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000025 0.008823 0.002269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.941699e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 4 6 7 4 5 15 13 14 8 9 16 17 18 19 20 21 10 22 11 23 12 24 12 25 1.8313 1.4516 1.472 1.4721 1.4902 1.393 1.0195 1.1108 1.1101 1.4294 1.4298 1.1182 1.104 1.1056 1.104 1.1176 1.1056 1.4117 1.0939 1.4073 1.0971 1.4059 1.0943 1.4099 1.0941 -DE/DX = -0.0001|-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 = 0.0001|-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 4 4 6 4 4 5 2 2 2 3 3 13 3 3 8 2 2 2 16 16 17 2 2 2 19 19 20 5 5 10 5 5 11 8 8 12 9 9 12 1 1 10 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 7 5 15 15 3 13 14 13 14 14 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 10 22 22 11 23 23 12 24 24 12 25 25 10 11 11 116.5765 116.5389 114.7323 124.1908 117.2066 118.5739 113.6623 108.6397 108.7516 109.2424 108.7878 107.5847 121.5489 120.2748 118.1763 114.4231 109.6382 109.4637 107.8029 107.3063 107.999 109.6321 114.3425 109.4386 107.7634 108.0223 107.4419 120.6828 120.6316 118.6855 121.1155 119.6493 119.2351 119.61 120.0569 120.333 119.2813 120.3185 120.4002 119.5533 119.3126 121.134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 5 5 5 15 15 15 4 4 15 15 3 3 9 9 3 3 8 8 5 5 22 22 5 5 23 23 8 8 24 24 9 9 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 13 14 3 13 14 16 17 18 16 17 18 19 20 21 19 20 21 2 13 14 2 13 14 8 9 8 9 10 22 10 22 11 23 11 23 12 24 12 24 12 25 12 25 1 11 1 11 1 10 1 -70.8142 51.025 167.8472 69.787 -168.3737 -51.5516 78.1843 -43.0521 -161.3514 -63.1202 175.6434 57.3441 43.32 -77.8049 161.629 -175.3604 63.5147 -57.0515 -178.2188 60.2771 -56.9004 3.7615 -117.7425 125.0799 0.2599 -179.8208 178.2544 -1.8263 179.7745 -0.348 -0.1464 179.731 -179.8467 0.0905 0.0753 -179.9876 0.1053 -179.9826 -179.7745 0.1376 0.0364 -179.9959 -179.9009 0.0668 179.9441 0.0106 0.0322 -179.9013 179.9853 -0.081 0.0177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 171.56269999999995 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0.01015 0.00846 0.00007 0.00077 -0.00007 0.00232 -0.01551 0.00233 0.00079 0.00703 0.00013 0.00021 0.00106 0.00069 -0.00073 0.00330 0.00028 0.00028 0.00202 -0.00090 0.00165 -0.00050 0.00363 0.00001 0.00000 -0.00078 -0.00800 0.00285 -0.01062 -0.00063 0.01043 -0.00417 0.00023 0.00084 0.00113 -0.01665 -0.01215 -0.02181 0.00376 0.00002 0.00758 0.03594 0.01034 -0.07254 0.03797 0.12881 0.03456 -0.00016 -0.00016 0.08463 -0.00002 -0.05088 0.12220 0.00065 0.03163 0.00069 -0.00020 -0.01814 -0.00027 -0.00051 -0.00061 -0.34947 -0.00903 0.02725 0.00019 -0.25061 -0.06673 -0.02106 0.33151 0.01329 -0.02691 -0.13395 -0.66982 -0.22495 0.21842 -0.17933 0.34352 -0.21092 0.06068 -0.31375 -0.26991 -0.33280 0.15841 -0.62765 -0.54070 0.37097 -0.05435 -1.29537 0.00488 0.10039 -0.19246 -1.38746 -0.29375 0.23847 0.21564 -0.79088 -1.78459 -1.76722 -1.18486 -0.63100 -0.09119 -0.03303 0.31294 0.55796 0.38055 0.03786 -0.68417 0.05584 -0.01167 0.51297 -1.13073 0.13189 2.72495 0.03670 -1.24160 1.65280 0.72430 0.02465 0.42491 -0.06819 0.27337 -1.00691 -0.49540 -0.43954 0.73016 -0.24183 -0.06914 0.18725 -1.14082 0.08009 -0.20365 -0.43579 1.10061 -1.78439 -0.02145 -0.83437 0.04662 0.80437 -0.19976 -1.27822 2.40071 0.02418 0.05116 -1.97767 2.02162 1.46095 -1.93541 -0.71205 0.00014 0.05246 0.09340 -0.26835 -0.08738 -0.02683 -0.10232 -0.13100 0.00041 -0.02109 -0.01817 0.00479 0.07416 -0.01174 -0.06319 -0.05492 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74380 1.22407 0.97411 1.01021 1.08413 0.92309 1.78358 1.80312 1.80261 0.22825 0.22703 0.22772 0.68662 0.93122 0.91769 0.53575 0.95129 0.97391 1.15947 0.83078 0.84305 0.73634 0.92749 1.16606 0.90557 0.13994 0.34550 0.04150 1.15901 0.83126 0.80839 0.72277 0.94402 0.96816 1.23316 0.11626 0.13916 0.51076 1.17431 0.81423 0.73558 0.62152 0.78665 0.85053 0.98820 0.08389 0.11324 0.21754 1.17437 0.81413 0.77008 0.25955 0.84039 0.95488 0.79720 -0.08577 -0.20649 0.18558 1.17424 0.81429 0.73517 0.67587 0.93845 0.90900 0.85459 0.21685 0.17623 0.13451 1.17424 0.81430 0.73486 0.67681 0.94564 0.90727 0.84954 0.22369 0.17458 0.12911 1.17427 0.81415 0.74736 0.50709 0.92619 0.91911 0.81307 0.03908 0.12820 0.27819 1.17428 0.81415 0.74593 0.51913 0.91727 0.91993 0.81472 0.10741 0.13592 0.26748 1.17436 0.81404 0.75169 0.51846 0.92301 0.93622 0.77016 -0.00151 0.09395 0.22971 1.17436 0.81408 0.75407 0.49328 0.92989 0.92659 0.77342 0.03295 0.05530 0.23064 1.17430 0.81405 0.74775 0.60441 0.79008 0.95768 0.87308 -0.06196 0.02863 0.26138 0.52066 0.24187 0.52075 0.24192 0.50144 0.21080 0.51970 0.29399 0.51595 0.24527 0.51596 0.24940 0.51576 0.24512 0.51956 0.29353 0.51595 0.24987 0.52084 0.22693 0.51914 0.25783 0.51692 0.23579 0.51663 0.23576 -4.0292 1.6299 0.0690 4.3469 -85.9230 -73.5883 -81.3933 -4.4430 -0.1487 0.0065 -5.6215 6.7132 -1.0918 -4.4430 -0.1487 0.0065 -131.8589 8.9639 0.2916 -5.4709 29.0681 0.8925 -33.8359 -2.3160 0.5281 0.4290 -4695.2488 -372.9322 -242.4171 -25.8999 1.8160 31.0225 0.7359 3.0464 -0.1443 -840.0081 -794.9692 -116.7413 -1.8078 -0.0832 21.2850 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.56269999999995 AuxInfo=1/0/N:6,7,10,11,8,9,4,12,5,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClNNCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s2;s5;s5;s8;s9;s1s10s11;s4;s4;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.387142 0.000000 6.059968 2.462525 0.000000 7.017485 1.451572 1.490186 0.000000 4.667041 3.783147 1.393025 2.548380 0.000000 9.014480 1.472043 3.122439 2.487152 4.435052 0.000000 8.961545 1.472131 3.112132 2.486723 4.406152 2.479389 0.000000 4.122457 4.412184 2.463196 2.978369 1.429388 5.207472 5.165264 0.000000 4.116473 4.900914 2.448077 3.846837 1.429792 5.369489 5.343128 2.453058 0.000000 2.805386 5.821018 3.748596 4.389985 2.468862 6.573880 6.523956 1.411668 2.825250 0.000000 2.805313 6.197611 3.738092 5.018566 2.470683 6.700440 6.663748 2.832494 1.407267 2.452423 0.000000 1.831309 6.569747 4.228680 5.222356 2.835733 7.204090 7.156821 2.435305 2.430883 1.405932 1.409931 0.000000 6.996105 2.090818 2.132010 1.110762 2.862503 2.678608 3.410383 2.965685 4.199606 4.312435 5.236739 5.268403 0.000000 6.948404 2.091731 2.125669 1.110081 2.833583 3.410267 2.683255 2.912076 4.179945 4.257541 5.206649 5.223692 1.791957 0.000000 6.600149 2.574848 1.019459 2.156176 2.082856 2.939194 2.972408 3.372621 2.623725 4.549481 4.024875 4.793831 2.863629 2.894032 0.000000 8.867616 2.185981 3.069342 2.976029 4.340872 1.118215 2.845611 5.356682 5.004118 6.651490 6.368555 7.069827 3.289401 3.974656 2.552574 0.000000 8.827787 2.116184 3.344133 2.646950 4.470839 1.104049 3.418834 5.057613 5.463698 6.370122 6.694583 7.070957 2.362121 3.626336 3.367295 1.795620 0.000000 10.104845 2.115136 4.160928 3.396422 5.502978 1.105584 2.721009 6.244312 6.434598 7.627960 7.781709 8.290342 3.587795 4.165236 3.925940 1.791161 1.787619 0.000000 8.739479 2.116158 3.331217 2.647836 4.425714 3.418576 1.104016 4.986449 5.423908 6.285415 6.636322 6.992682 3.629540 2.368982 3.420357 3.859092 4.222277 3.703009 0.000000 8.801198 2.184626 3.052333 2.971212 4.302015 2.847088 1.117622 5.304735 4.966963 6.590064 6.319618 7.009792 3.969212 3.290599 2.590759 2.763578 3.858695 3.180542 1.794661 0.000000 10.057435 2.114887 4.152305 3.396527 5.479117 2.718434 1.105574 6.209520 6.411306 7.585316 7.749095 8.248986 4.166094 3.592792 3.948981 3.173180 3.702660 2.490369 1.787849 1.792232 0.000000 4.966735 4.080583 2.726708 2.645439 2.198398 4.978265 4.937662 1.093850 3.454324 2.161413 3.926124 3.418326 2.449160 2.386113 3.738380 5.353580 4.758543 5.936372 4.688102 5.305577 5.903440 0.000000 4.971399 4.958940 2.686410 4.176299 2.190835 5.258881 5.245169 3.450820 1.097060 3.922275 2.166095 3.422617 4.652772 4.647372 2.423300 4.688399 5.486067 6.270444 5.468257 4.666469 6.256919 4.370190 0.000000 2.934409 6.484826 4.635916 5.033816 3.459527 7.289404 7.234761 2.176628 3.919527 1.094290 3.442564 2.174414 4.827337 4.766276 5.510540 7.484560 7.005605 8.309395 6.911307 7.418778 8.262326 2.484836 5.016537 0.000000 2.933789 7.076178 4.620984 5.984651 3.461850 7.491059 7.457065 3.926615 2.175332 3.442249 1.094133 2.178602 6.240167 6.215108 4.732884 7.035531 7.522820 8.558508 7.469710 6.989606 8.527358 5.020194 2.495425 4.343813 0.000000 2.9839985 0.2675833 0.2592909 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 25941 LenC2= 4749 LenP2D= 15951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.58D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -919.350712036208 -919.422356547779 -0.071644511570 -919.565280318912 -0.142923771133 -919.560573990486 0.004706328426 -919.569848403668 -0.009274413183 -919.571417646388 -0.001569242720 -919.571439289379 -0.000021642991 -919.571443018096 -0.000003728717 -919.571402227320 0.000040790776 -919.571402296830 -0.000000069510 -919.571402294487 0.000000002343 -919.571402544571 -0.000000250084 -919.571402548447 -0.000000003877 -919.571402548632 -0.000000000184 -919.571402548650 -0.000000000018 -919.571402548664 -0.000000000014 -919.571402549 16 9.166172743604e+02 -3.649749069486e+03 1.069415628328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.58520015e+00 6.41260978e-01 2.71460074e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.049391982 -0.005754394 -0.000504676 0.022954001 0.009131683 0.001851275 -0.015575318 0.022457613 -0.000727040 -0.002117475 -0.036236212 -0.001547588 -0.012283659 -0.003737682 0.000013132 -0.008251487 -0.003893342 0.008923013 -0.007675040 -0.004338766 -0.009811992 -0.001421854 -0.013129065 0.000106180 0.000697440 0.009452231 0.000047857 0.001004064 -0.005727641 -0.000117570 -0.001033280 0.009850875 0.000124693 -0.028392289 0.000995414 0.000212904 -0.000641913 -0.004721427 0.007884007 0.001896917 -0.004742903 -0.007323850 -0.000413776 0.006153495 0.000341733 0.002465959 0.013485255 0.003980974 0.003329274 -0.003151843 0.003832325 -0.005569481 0.000918435 -0.001978019 0.003775796 -0.002962891 -0.003579851 0.002952091 0.013210578 -0.003308589 -0.005728813 0.000733061 0.001512329 -0.004414060 -0.002661021 0.000109416 -0.002746334 0.005564358 0.000043352 0.003426660 -0.004368296 -0.000056258 0.004370595 0.003472483 -0.000027757 0.049391982 0.010152094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.586870436353 -919.586882088226 -0.000011651873 -919.586881125668 0.000000962558 -919.586882399884 -0.000001274216 -919.586882430642 -0.000000030758 -919.586882434072 -0.000000003431 -919.586882434251 -0.000000000179 -919.586882434268 -0.000000000017 -919.586882434257 0.000000000010 -919.586882434 9 9.159053625077e+02 -3.627841461760e+03 1.058974755730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.686860 -14.010619 -14.007128 -9.965584 -9.951457 -9.946594 -9.926004 -9.925159 -9.911362 -9.910569 -9.906118 -9.903922 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0.946303 0.965192 0.992789 0.995865 1.015128 1.034657 1.052099 1.091543 1.096234 1.110262 1.126241 1.157658 1.176350 1.232006 1.244369 1.280758 1.322092 1.405632 1.469800 1.535462 5.890542 5.920956 5.925237 8.814870 22.266849 22.489645 22.528686 22.571223 22.572746 22.575102 22.626476 22.692282 22.773123 31.505292 31.546137 217.715728 137.016934 22.045912 22.049703 15.960023 15.957663 15.956812 15.958241 15.958244 15.955341 15.955107 15.955294 15.955299 21.398096 20.479233 20.497612 20.497312 1.763284 1.848030 2.018155 2.280077 1.594866 1.793846 1.428308 1.816204 1.408324 1.655324 1.527079 1.242796 1.371647 1.128437 1.531226 1.338906 1.260543 1.402177 1.304063 1.194446 1.184747 1.045141 1.303290 1.128974 1.177460 1.892090 1.387457 1.559513 2.372192 1.870984 1.137055 1.747914 1.641298 1.367377 1.644596 2.615523 1.196687 1.234227 1.549928 1.201365 1.321201 1.741107 1.186539 1.392813 1.275589 1.407624 1.206019 1.352370 1.096221 1.192573 1.392296 1.349797 1.179228 1.093665 1.311805 1.093578 1.647175 1.643183 1.409168 1.721686 1.266750 1.478088 1.599613 1.027564 1.293690 1.612179 1.374795 2.051334 1.495967 2.412856 2.080462 2.010512 1.906099 1.691808 2.261232 1.511775 2.010903 2.515767 2.210943 1.535898 1.979535 2.322078 1.530434 2.493719 2.198200 2.971640 1.944914 2.387557 2.662418 2.825456 2.276212 2.522020 3.208126 2.736600 2.315228 2.869997 2.984950 2.914200 2.694173 2.746257 3.109956 2.889460 3.055598 2.800298 2.630821 3.028827 2.583714 3.040414 2.521146 2.879331 2.563950 3.317698 2.563930 2.745972 2.698534 2.564514 2.725420 2.726379 2.676884 3.802078 3.275486 3.918767 16.520268 16.517227 16.580013 34.856296 57.410137 57.384969 57.408390 57.405986 57.398445 57.396323 57.391778 57.396216 57.381893 80.071766 80.070412 561.909682 9.159053625077D+02 PT752.500S 2017-05-18T07:13:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl N N C C C C C C C C C H H H H H H H H H H H H H -0.028166 -0.095690 -0.432956 -0.385699 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0.50093 0.53942 0.55365 0.61787 0.62528 0.62921 0.63136 0.65292 0.67781 0.69461 0.70211 0.74642 0.75650 0.78889 0.79862 0.85986 0.87255 0.88918 0.91887 0.93820 0.94630 0.96519 0.99279 0.99586 1.01513 1.03466 1.05210 1.09154 1.09623 1.11026 1.12624 1.15766 1.17635 1.23201 1.24437 1.28076 1.32209 1.40563 1.46980 1.53546 5.89054 5.92096 5.92524 8.81487 22.26685 22.48964 22.52869 22.57122 22.57275 22.57510 22.62648 22.69228 22.77312 31.50529 31.54614 217.71573 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.68686 -14.01062 -14.00713 -9.96558 -9.95146 -9.94659 -9.92600 -9.92516 -9.91136 -9.91057 -9.90612 -9.90392 -9.16587 -6.99155 -6.97782 -6.97777 -0.87645 -0.83092 -0.78855 -0.73893 -0.68162 -0.66679 -0.65287 -0.62942 -0.56782 -0.54300 -0.53146 -0.48637 -0.45753 -0.44356 -0.42350 -0.42261 -0.40123 -0.38904 -0.38336 -0.37874 -0.37192 -0.35322 -0.34151 -0.33801 -0.33668 -0.32903 -0.31028 -0.29216 -0.25465 -0.24034 -0.22815 -0.17915 -0.16628 -0.03965 -0.01799 -0.00159 0.04762 0.06589 0.09427 0.09800 0.09954 0.10399 0.11572 0.13448 0.13726 0.14363 0.15113 0.16006 0.16463 0.16692 0.17504 0.18181 0.19245 0.20572 0.21754 0.21861 0.23484 0.25738 0.27043 0.27435 0.28343 0.29183 0.30483 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1.05426 2.42657 2.17818 -0.04815 0.17432 0.47515 1.10229 0.25271 0.03730 0.33713 -0.07051 0.64988 -0.77722 0.01844 0.86867 0.08665 -0.04490 -0.27878 -0.97765 0.00702 0.03396 -0.52171 0.98476 -1.90863 -0.04423 -0.62219 0.07720 0.45737 -0.07969 -0.63677 -2.65374 0.02715 0.30539 -1.63376 2.16045 1.54256 2.05890 -0.54651 0.00024 0.08976 0.06113 -0.26717 -0.08979 -0.02177 -0.09275 -0.12675 0.02434 -0.00523 -0.01770 -0.00976 0.08051 -0.01839 -0.05936 -0.05440 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74382 1.22404 0.97442 1.01065 1.08467 0.92911 1.78212 1.80287 1.80270 0.22897 0.22744 0.22804 0.66001 0.92338 0.91500 0.58153 0.97368 0.99251 1.15924 0.83115 0.82063 0.68787 0.97685 1.17375 0.90178 0.16209 0.35179 0.05283 1.15908 0.83121 0.81058 0.74169 0.94175 0.95755 1.22216 0.11725 0.15389 0.50903 1.17438 0.81426 0.73859 0.62997 0.77408 0.84426 0.98098 0.06948 0.09273 0.23058 1.17442 0.81416 0.76892 0.29375 0.83862 0.94273 0.78543 -0.08109 -0.19942 0.19002 1.17429 0.81438 0.73364 0.68306 0.92801 0.91164 0.83554 0.21341 0.18837 0.12552 1.17429 0.81438 0.73369 0.68257 0.93266 0.91363 0.82905 0.21550 0.19084 0.12021 1.17431 0.81418 0.74624 0.52454 0.91386 0.90921 0.81282 0.04185 0.12077 0.28509 1.17432 0.81418 0.74576 0.53158 0.90724 0.91148 0.81143 0.10832 0.12773 0.27296 1.17439 0.81408 0.75245 0.53201 0.91380 0.93296 0.76606 0.00054 0.09025 0.23405 1.17440 0.81412 0.75486 0.51054 0.92261 0.92215 0.76790 0.03192 0.05786 0.23469 1.17445 0.81407 0.74421 0.64188 0.73670 0.94379 0.86473 -0.04272 -0.01673 0.26118 0.51526 0.25383 0.51546 0.25351 0.49762 0.20836 0.51093 0.29981 0.51253 0.25663 0.51227 0.25800 0.51252 0.25676 0.51089 0.29791 0.51234 0.25935 0.51746 0.24068 0.51483 0.26739 0.51256 0.24099 0.51245 0.23992 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 Cl N N C C C C C C C C C H H H H H H H H H H H H H -0.084958 -0.117978 -0.444205 -0.349317 0.472453 -0.607853 -0.606819 -0.342862 -0.405007 -0.210605 -0.191026 -0.121556 0.230915 0.231027 0.294019 0.189267 0.230840 0.229732 0.230717 0.191208 0.228309 0.241854 0.217776 0.246442 0.247627 0.00000 -1.91804219e+00 4.70894922e-01 2.24798626e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8752 1.1969 0.0571 5.0203 -87.9249 -72.6925 -81.7320 -2.8438 -0.1253 0.1830 -7.1418 8.0907 -0.9489 -2.8438 -0.1253 0.1830 -158.4838 5.9770 -0.6456 -10.4951 23.4380 0.1427 -37.3704 -2.7562 0.1588 0.1880 -4897.4731 -378.3895 -254.0671 9.7106 -6.0814 46.6791 -0.5170 -5.6572 -1.6768 -851.2500 -824.5013 -119.8172 -0.3586 -2.2335 25.0313 0 -919.5868824 3.673E-9 5.178E-5 -5.309751,6.0152201,-0.7054692,-2.1142728,-0.0931507,0.1360509 C01 [X(C9H13Cl1N2)] -1.9180422 0.4708949 0.0224799 @ -0.000133968 0.000022461 -0.000000584 -0.000013409 -0.000065967 0.000019164 -0.000018369 0.000024341 0.000017179 0.000080464 -0.000097843 0.000005125 -0.000035101 -0.000013244 0.000029769 -0.000036817 0.000027413 0.000103248 -0.000044166 -0.000004936 -0.000098623 0.000040324 -0.000023337 -0.000002611 0.000058421 0.000017265 0.000002845 -0.000106264 0.000063795 0.000004046 -0.000127697 0.000025581 -0.000003108 0.000280199 -0.000049410 -0.000001992 0.000002721 0.000021231 0.000006679 -0.000041189 0.000013232 -0.000026659 -0.000002207 0.000001006 -0.000040692 0.000006193 0.000022627 0.000000232 0.000032251 -0.000009778 -0.000006129 0.000007641 -0.000007492 -0.000039215 0.000030364 -0.000008251 0.000008983 0.000006377 0.000037624 -0.000003529 0.000003700 -0.000015476 0.000032010 -0.000016273 -0.000009881 -0.000004735 -0.000003474 0.000021960 -0.000000308 0.000019221 -0.000020036 0.000002670 0.000011057 0.000027116 -0.000003765 171.56269999999995 AuxInfo=1/0/N:6,7,10,11,8,9,4,12,5,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClNNCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s2;s5;s5;s8;s9;s1s10s11;s4;s4;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000052754 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H13ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.56269999999995 0 1 AuxInfo=1/0/N:6,7,10,11,8,9,4,12,5,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClNNCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s2;s5;s5;s8;s9;s1s10s11;s4;s4;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21927.inp" -scrdir="/scratch/" chk=000052754-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 000052754 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 35 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 2 2 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 (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| 0.000274 0.000055 0.094975 0.026647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.621175e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 733.3744754341 154 352 154 49 49 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 25 25 25 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 0 171.56269999999995 AuxInfo=1/0/N:6,7,10,11,8,9,4,12,5,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClNNCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s2;s5;s5;s8;s9;s1s10s11;s4;s4;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.387142 0.000000 6.059968 2.462525 0.000000 7.017485 1.451572 1.490187 0.000000 4.667040 3.783147 1.393025 2.548381 0.000000 9.014479 1.472043 3.122438 2.487152 4.435052 0.000000 8.961544 1.472130 3.112132 2.486722 4.406152 2.479389 0.000000 4.122457 4.412184 2.463196 2.978369 1.429387 5.207472 5.165264 0.000000 4.116473 4.900914 2.448077 3.846837 1.429792 5.369489 5.343127 2.453058 0.000000 2.805385 5.821018 3.748596 4.389986 2.468862 6.573880 6.523956 1.411668 2.825249 0.000000 2.805312 6.197611 3.738092 5.018566 2.470682 6.700440 6.663748 2.832494 1.407268 2.452423 0.000000 1.831309 6.569747 4.228679 5.222356 2.835732 7.204090 7.156820 2.435305 2.430882 1.405932 1.409930 0.000000 6.996105 2.090818 2.132010 1.110762 2.862503 2.678607 3.410382 2.965685 4.199606 4.312435 5.236739 5.268403 0.000000 6.948404 2.091731 2.125670 1.110081 2.833584 3.410267 2.683255 2.912076 4.179946 4.257542 5.206650 5.223692 1.791957 0.000000 6.600149 2.574849 1.019459 2.156177 2.082857 2.939193 2.972408 3.372621 2.623725 4.549481 4.024876 4.793831 2.863629 2.894033 0.000000 8.867616 2.185980 3.069341 2.976029 4.340872 1.118215 2.845610 5.356682 5.004118 6.651490 6.368555 7.069827 3.289401 3.974656 2.552574 0.000000 8.827787 2.116183 3.344133 2.646949 4.470839 1.104049 3.418833 5.057613 5.463698 6.370122 6.694583 7.070956 2.362121 3.626335 3.367295 1.795620 0.000000 10.104844 2.115136 4.160928 3.396422 5.502978 1.105584 2.721009 6.244311 6.434598 7.627959 7.781709 8.290342 3.587794 4.165235 3.925939 1.791160 1.787619 0.000000 8.739478 2.116159 3.331218 2.647835 4.425714 3.418577 1.104017 4.986448 5.423908 6.285415 6.636322 6.992682 3.629540 2.368982 3.420357 3.859092 4.222277 3.703010 0.000000 8.801198 2.184625 3.052333 2.971213 4.302016 2.847088 1.117622 5.304735 4.966963 6.590064 6.319618 7.009792 3.969212 3.290600 2.590758 2.763578 3.858694 3.180542 1.794661 0.000000 10.057435 2.114887 4.152305 3.396527 5.479118 2.718435 1.105575 6.209520 6.411306 7.585316 7.749096 8.248986 4.166094 3.592792 3.948981 3.173180 3.702659 2.490369 1.787850 1.792232 0.000000 4.966735 4.080583 2.726708 2.645439 2.198397 4.978265 4.937662 1.093850 3.454324 2.161413 3.926124 3.418326 2.449160 2.386113 3.738380 5.353579 4.758543 5.936372 4.688102 5.305577 5.903440 0.000000 4.971399 4.958940 2.686410 4.176300 2.190835 5.258881 5.245169 3.450820 1.097060 3.922275 2.166095 3.422617 4.652772 4.647372 2.423300 4.688400 5.486067 6.270444 5.468257 4.666470 6.256919 4.370190 0.000000 2.934408 6.484826 4.635917 5.033816 3.459526 7.289404 7.234761 2.176628 3.919527 1.094290 3.442564 2.174414 4.827338 4.766276 5.510541 7.484560 7.005605 8.309394 6.911307 7.418778 8.262326 2.484836 5.016537 0.000000 2.933789 7.076178 4.620985 5.984652 3.461850 7.491059 7.457065 3.926615 2.175333 3.442249 1.094133 2.178602 6.240167 6.215108 4.732884 7.035531 7.522821 8.558508 7.469710 6.989606 8.527358 5.020194 2.495426 4.343813 0.000000 C9H13ClN2 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 0 171.56269999999995 AuxInfo=1/0/N:6,7,10,11,8,9,4,12,5,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClNNCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s2;s5;s5;s8;s9;s1s10s11;s4;s4;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.9839985 0.2675833 0.2592909 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= 5253 NPrTT= 25941 LenC2= 4749 LenP2D= 15951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.58D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -919.384431379354 -919.445642324546 -0.061210945192 -919.580894612456 -0.135252287910 -919.578643779987 0.002250832469 -919.584651373351 -0.006007593364 -919.586755066519 -0.002103693168 -919.586774498160 -0.000019431641 -919.586780075046 -0.000005576886 -919.586896781067 -0.000116706021 -919.586896787519 -0.000000006451 -919.586896927512 -0.000000139993 -919.586897134835 -0.000000207323 -919.586897142103 -0.000000007267 -919.586897142402 -0.000000000300 -919.586897142505 -0.000000000103 -919.586897142523 -0.000000000017 -919.586897143 16 9.159053646210e+02 -3.627841632001e+03 1.058974894803e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 3.41D+02 1.38D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 8.27D+01 1.65D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 6.86D-01 1.88D-01. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 1.01D-03 5.66D-03. 47 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 8.69D-08 3.29D-05. 6 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 6.17D-12 2.82D-07. 1 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 1.05D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 354 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.229 3.230 108.644 -0.507 0.310 69.770 316.785 8.185 215.395 -1.199 0.897 102.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT890.200S 2017-05-18T07:17:24.000+02:00 -100.68685 -14.01062 -14.00713 -9.96558 -9.95146 -9.94660 -9.92600 -9.92516 -9.91136 -9.91057 -9.90612 -9.90392 -9.16586 -6.99154 -6.97782 -6.97776 -0.87645 -0.83092 -0.78855 -0.73892 -0.68162 -0.66679 -0.65287 -0.62942 -0.56783 -0.54300 -0.53146 -0.48637 -0.45753 -0.44356 -0.42350 -0.42260 -0.40123 -0.38904 -0.38336 -0.37874 -0.37192 -0.35322 -0.34151 -0.33801 -0.33668 -0.32903 -0.31028 -0.29216 -0.25466 -0.24034 -0.22815 -0.17915 -0.16628 -0.03965 -0.01799 -0.00159 0.04762 0.06588 0.09427 0.09800 0.09954 0.10399 0.11572 0.13448 0.13726 0.14363 0.15113 0.16006 0.16463 0.16692 0.17504 0.18181 0.19244 0.20572 0.21754 0.21861 0.23484 0.25738 0.27043 0.27435 0.28343 0.29182 0.30483 0.30881 0.32659 0.33121 0.34091 0.35243 0.35718 0.36296 0.36470 0.37447 0.38249 0.38785 0.40136 0.40831 0.42350 0.43657 0.44708 0.45497 0.46947 0.49491 0.50092 0.53942 0.55365 0.61787 0.62528 0.62921 0.63136 0.65292 0.67780 0.69461 0.70212 0.74642 0.75649 0.78890 0.79863 0.85986 0.87256 0.88919 0.91887 0.93821 0.94630 0.96520 0.99279 0.99586 1.01512 1.03465 1.05210 1.09154 1.09623 1.11026 1.12624 1.15766 1.17636 1.23200 1.24437 1.28077 1.32209 1.40563 1.46980 1.53546 5.89055 5.92096 5.92524 8.81488 22.26685 22.48964 22.52869 22.57122 22.57274 22.57510 22.62648 22.69228 22.77312 31.50529 31.54614 217.71574 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 Cl N N C C C C C C C C C H H H H H H H H H H H H H -0.084931 -0.117975 -0.444204 -0.349349 0.472425 -0.607851 -0.606829 -0.342813 -0.405002 -0.210596 -0.191033 -0.121578 0.230925 0.231043 0.294023 0.189265 0.230841 0.229729 0.230717 0.191207 0.228308 0.241846 0.217766 0.246441 0.247626 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N N C C C C C C C C C -0.084931 -0.117975 -0.150182 0.112619 0.472425 0.041984 0.043403 -0.100967 -0.187236 0.035845 0.056594 -0.121578 0.00000 1.92963310e+00 4.20737612e-01 -1.88512424e-02 1.92228751e+02 3.23048444e+00 1.08643885e+02 -5.07387262e-01 3.10199441e-01 6.97695793e+01 -0.0024 -0.0022 -0.0019 2.3833 10.0741 12.7111 22.2280 49.9712 89.8990 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9884 49.8552 89.8959 96.4613 153.7928 162.1322 206.8678 211.5246 254.1372 292.9829 307.3476 309.0127 376.4679 410.0280 426.3376 444.0377 469.0695 496.1287 625.9452 653.8240 690.8548 794.7096 801.7778 807.2014 849.5478 922.2263 937.1791 983.4165 1008.1099 1022.2265 1047.9736 1064.6822 1074.4935 1094.0254 1116.7958 1138.2123 1185.8692 1191.6948 1265.1374 1299.2687 1313.3020 1322.3313 1354.4337 1373.9948 1410.4266 1424.4433 1440.1295 1454.6469 1459.0224 1471.8815 1478.4970 1483.1538 1497.1022 1503.1837 1580.9510 1619.4914 2871.1229 2882.3461 2935.4442 2985.2252 3015.7819 3016.7407 3078.7411 3082.4627 3120.7485 3150.3931 3165.7552 3171.8474 3576.7264 3.5722 3.2124 4.0565 3.9938 3.2836 4.5939 1.1143 1.0747 6.3797 1.2358 6.2783 3.2776 3.1465 2.7877 2.0146 4.0208 4.2454 2.5897 7.1197 6.9757 3.0412 1.2577 4.6348 1.8038 4.0075 1.3276 1.3474 4.1675 1.6559 5.4826 1.5162 2.0076 2.5471 1.2527 1.3399 1.4055 1.1158 1.5766 1.6360 1.4132 2.9027 1.7087 3.3685 1.3511 4.2060 1.1260 1.1264 1.4771 1.0569 1.1294 1.2814 1.0519 1.6964 1.3138 5.7998 6.4508 1.0557 1.0562 1.0577 1.1059 1.0740 1.0752 1.1003 1.1003 1.0893 1.0875 1.0952 1.0967 1.0767 0.0006 0.0047 0.0193 0.0219 0.0458 0.0711 0.0281 0.0283 0.2428 0.0625 0.3494 0.1844 0.2627 0.2761 0.2158 0.4671 0.5504 0.3756 1.6436 1.7569 0.8552 0.4680 1.7555 0.6925 1.7041 0.6653 0.6972 2.3746 0.9915 3.3755 0.9811 1.3408 1.7326 0.8834 0.9847 1.0728 0.9245 1.3192 1.5428 1.4056 2.9498 1.7604 3.6408 1.5028 4.9297 1.3461 1.3764 1.8415 1.3255 1.4415 1.6504 1.3633 2.2402 1.7491 8.5409 9.9683 5.1272 5.1699 5.3701 5.8068 5.7550 5.7652 6.1450 6.1594 6.2507 6.3591 6.4667 6.5008 8.1159 1.4251 2.3054 0.5512 3.0933 4.0528 10.2002 3.0829 3.2680 0.2883 70.9466 3.4665 16.3650 6.6757 0.4198 0.4789 15.6396 10.8972 25.0776 0.7851 33.2099 1.1927 0.1057 20.2102 90.4394 0.9809 0.0916 0.0026 14.3313 4.9390 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