Gaussian 09 GINC-KIMIK2124 CBGUSER 000087687 EM64L-G09RevD.01 15-Jun-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 177.54409999999996 0 1 AuxInfo=1/0/N:11,9,10,8,12,5,6,7,1,4,2,3/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:20ClO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;s2s3;;;s4s5;s5s6;s6;s7s9;s5;s1s6;s8;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24871.inp" -scrdir="/scratch/" chk=000087687.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 000087687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 8 9 9 10 11 11 11 12 12 12 4 4 7 7 8 11 8 9 12 10 13 10 14 15 16 17 18 19 20 1.778 1.2537 1.2538 1.4221 1.395 1.395 1.4949 1.3949 1.3948 1.4914 1.3949 1.0875 1.3948 1.0869 1.0871 1.095 1.095 1.098 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 7 7 8 8 8 9 4 4 5 5 5 6 6 6 10 7 7 9 5 5 5 16 16 17 1 1 1 6 6 19 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 7 7 8 11 11 9 12 12 5 10 10 6 13 13 10 14 14 9 15 15 16 17 18 17 18 18 6 19 20 19 20 20 122.2077 118.8996 118.8927 119.9937 121.3254 118.6809 120.0069 120.0123 119.9808 120.9646 119.0427 119.9927 119.9993 120.3502 119.6505 119.9942 120.691 119.3147 120.0132 122.2231 117.7637 112.0129 112.0178 110.2308 112.4675 104.7995 104.7985 110.6993 108.0776 108.0941 111.3003 111.3292 107.1834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 11 11 7 7 11 11 7 7 7 8 8 8 9 9 12 12 8 8 12 12 8 8 8 9 9 9 4 4 5 5 6 6 14 14 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 5 10 5 10 4 10 4 10 6 13 6 13 16 17 18 16 17 18 5 13 5 13 10 14 10 14 1 19 20 1 19 20 9 15 9 15 7 15 7 15 -179.9791 -0.0004 -0.0029 179.9758 179.9826 0.0042 -0.0311 179.9904 -0.0105 179.9065 -179.9971 -0.0801 -63.6965 63.7577 -179.9685 116.29 -116.2559 0.0179 0.0111 -179.9066 179.9529 0.0352 -0.0053 179.9025 -179.9471 -0.0393 -89.9452 149.8321 30.3173 89.9966 -30.2261 -149.7409 -179.9773 0.0424 0.0016 -179.9787 -0.0011 179.9801 -179.9101 0.071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3951 LenP2D= 13745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.16D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00834 0.00879 0.01399 0.01584 0.01644 0.01938 0.02154 0.02155 0.02156 0.02157 0.02157 0.02158 0.04930 0.07143 0.07253 0.07397 0.09657 0.14462 0.15657 0.16000 0.16000 0.16006 0.16014 0.16017 0.16067 0.19174 0.22250 0.22522 0.23331 0.24661 0.24998 0.25006 0.25290 0.26768 0.33026 0.33733 0.34105 0.34214 0.34225 0.34242 0.34837 0.35051 0.35153 0.35270 0.40327 0.41349 0.42537 0.44588 0.46418 0.46506 0.51014 0.58095 0.75838 0.81931 RFO step: Lambda=-6.57495720D-05 EMin= 8.33657783D-03 1 2 3 0.00268835 0.00000768 0.00000000 0.00000834 0.00000406 0.00000406 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.61624 2.44356 2.44198 2.81486 2.69688 2.68049 2.86036 2.67194 2.68092 2.83422 2.67454 2.07208 2.64845 2.06915 2.06456 2.08544 2.08542 2.08157 2.07581 2.07554 2.14331 2.05945 2.08037 2.01828 2.19596 2.06894 2.07813 2.09996 2.10510 2.12808 2.01735 2.13775 2.14943 2.06027 2.07346 2.09097 2.09605 2.09615 2.09180 2.06225 2.12914 1.94635 1.94844 1.91846 1.83309 1.90685 1.90856 1.93138 1.81509 1.81536 1.97392 1.97565 1.93895 3.13850 -0.00501 0.00723 -3.13628 3.13615 -0.00340 -0.00494 3.13870 0.00160 3.13558 -3.14046 -0.00648 -1.02182 1.02275 -3.13935 2.12029 -2.11832 0.00276 0.00158 -3.13234 -3.14034 0.00892 -0.00312 3.13220 3.13881 -0.00907 -1.57225 2.68250 0.45763 1.56901 -0.45943 -2.68430 -3.13768 0.00252 0.00198 -3.14101 0.00140 -3.13874 -3.13391 0.00913 0.00069 -0.00005 -0.00011 -0.00032 0.00094 0.00076 0.00106 0.00102 0.00051 0.00092 0.00131 -0.00012 0.00057 0.00011 0.00009 0.00002 0.00006 0.00070 0.00024 0.00029 0.00133 -0.00037 -0.00095 0.00042 -0.00026 -0.00016 -0.00021 0.00022 -0.00002 0.00016 0.00061 -0.00077 0.00001 0.00003 -0.00004 0.00017 -0.00002 -0.00014 0.00038 0.00036 -0.00074 0.00014 0.00020 0.00034 0.00035 -0.00052 -0.00055 0.00007 0.00009 0.00009 0.00003 0.00005 -0.00032 0.00055 0.00054 -0.00051 -0.00052 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00033 0.00033 0.00000 -0.00034 0.00032 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00019 0.00018 -0.00001 -0.00019 0.00018 -0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00002 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 0.00000 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 0.00000 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 0.00000 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 -0.00137 -0.00028 -0.00042 -0.00134 0.00190 0.00116 0.00281 0.00172 0.00058 0.00285 0.00226 -0.00038 0.00104 0.00021 0.00019 -0.00008 -0.00002 0.00193 0.00069 0.00083 0.00424 -0.00137 -0.00276 0.00212 -0.00111 -0.00101 -0.00084 0.00084 0.00000 0.00123 0.00200 -0.00322 -0.00022 0.00033 -0.00011 0.00053 0.00030 -0.00083 0.00163 0.00293 -0.00456 0.00167 0.00180 0.00025 0.00597 -0.00485 -0.00495 0.00133 0.00262 0.00266 -0.00093 -0.00078 -0.00420 0.00583 0.00596 -0.00522 -0.00509 0.00070 0.00056 0.00044 0.00030 -0.00009 0.00038 0.00014 0.00061 -0.00475 0.00499 0.00009 -0.00501 0.00473 -0.00017 -0.00027 -0.00074 -0.00066 -0.00113 0.00018 0.00074 0.00058 0.00113 -0.00046 -0.00404 0.00328 -0.00086 -0.00444 0.00288 -0.00079 -0.00028 -0.00065 -0.00015 0.00026 -0.00027 -0.00030 -0.00084 -0.00137 -0.00028 -0.00042 -0.00134 0.00190 0.00116 0.00281 0.00172 0.00058 0.00285 0.00226 -0.00038 0.00104 0.00021 0.00019 -0.00008 -0.00002 0.00193 0.00069 0.00083 0.00422 -0.00139 -0.00278 0.00212 -0.00111 -0.00101 -0.00084 0.00084 0.00000 0.00123 0.00200 -0.00322 -0.00022 0.00033 -0.00011 0.00053 0.00030 -0.00083 0.00163 0.00293 -0.00456 0.00167 0.00179 0.00025 0.00596 -0.00485 -0.00495 0.00134 0.00262 0.00266 -0.00094 -0.00079 -0.00420 0.00583 0.00595 -0.00521 -0.00509 0.00070 0.00056 0.00044 0.00030 -0.00009 0.00038 0.00014 0.00061 -0.00476 0.00500 0.00009 -0.00502 0.00474 -0.00017 -0.00027 -0.00074 -0.00066 -0.00113 0.00018 0.00074 0.00058 0.00114 -0.00046 -0.00404 0.00328 -0.00086 -0.00444 0.00288 -0.00079 -0.00028 -0.00065 -0.00014 0.00026 -0.00027 -0.00030 -0.00084 3.61487 2.44329 2.44156 2.81353 2.69878 2.68165 2.86317 2.67366 2.68149 2.83707 2.67680 2.07170 2.64949 2.06935 2.06474 2.08536 2.08540 2.08350 2.07650 2.07638 2.14753 2.05806 2.07759 2.02040 2.19486 2.06793 2.07729 2.10080 2.10510 2.12931 2.01935 2.13453 2.14921 2.06060 2.07335 2.09151 2.09635 2.09532 2.09344 2.06517 2.12458 1.94802 1.95023 1.91871 1.83905 1.90200 1.90361 1.93272 1.81771 1.81803 1.97298 1.97486 1.93474 -3.13886 0.00094 0.00201 -3.14137 3.13684 -0.00284 -0.00450 3.13900 0.00151 3.13596 -3.14032 -0.00587 -1.02658 1.02775 -3.13926 2.11527 -2.11359 0.00259 0.00132 -3.13308 -3.14100 0.00779 -0.00294 3.13294 3.13938 -0.00793 -1.57270 2.67846 0.46091 1.56815 -0.46387 -2.68142 -3.13847 0.00224 0.00132 -3.14115 0.00167 -3.13901 -3.13421 0.00830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001332 0.000412 0.008366 0.002687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.290179e-05 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 1 2 3 4 5 5 5 6 6 6 7 8 9 9 10 11 11 11 12 12 12 4 4 7 7 8 11 8 9 12 10 13 10 14 15 16 17 18 19 20 1.9136 1.2931 1.2922 1.4896 1.4271 1.4185 1.5136 1.4139 1.4187 1.4998 1.4153 1.0965 1.4015 1.0949 1.0925 1.1036 1.1036 1.1015 1.0985 1.0983 -DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0009|-DE/DX = 0.0008|-DE/DX = 0.0011|-DE/DX = 0.001|-DE/DX = 0.0005|-DE/DX = 0.0009|-DE/DX = 0.0013|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = 0.0003 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 2 2 3 7 7 8 8 8 9 4 4 5 5 5 6 6 6 10 7 7 9 5 5 5 16 16 17 1 1 1 6 6 19 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 7 7 8 11 11 9 12 12 5 10 10 6 13 13 10 14 14 9 15 15 16 17 18 17 18 18 6 19 20 19 20 20 122.8027 117.998 119.1965 115.6391 125.8195 118.5414 119.068 120.3188 120.6132 121.9301 115.5857 122.4841 123.153 118.0449 118.8007 119.8039 120.0948 120.1003 119.8515 118.158 121.9905 111.5178 111.6372 109.9195 105.0281 109.2545 109.3525 110.6601 103.9971 104.0127 113.0973 113.1963 111.0935 -DE/DX = 0.0013|-DE/DX = -0.0004|-DE/DX = -0.001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003 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 2 2 3 3 8 8 11 11 7 7 11 11 7 7 7 8 8 8 9 9 12 12 8 8 12 12 8 8 8 9 9 9 4 4 5 5 6 6 14 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 5 10 5 10 4 10 4 10 6 13 6 13 16 17 18 16 17 18 5 13 5 13 10 14 10 14 1 19 20 1 19 20 9 15 9 15 7 15 7 -180.1774 -0.2873 0.4141 -179.6958 179.6879 -0.1945 -0.2832 179.8344 0.0916 179.6556 -179.9351 -0.3711 -58.5458 58.5993 -179.8715 121.4838 -121.371 0.1581 0.0908 -179.4701 -179.9282 0.511 -0.1786 179.4616 179.8405 -0.5194 -90.0831 153.6957 26.2203 89.8977 -26.3236 -153.799 -179.7761 0.1442 0.1134 -179.9664 0.0805 -179.8366 -179.5597 -DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 0 177.54409999999996 AuxInfo=1/0/N:11,9,10,8,12,5,6,7,1,4,2,3/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:20ClO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;s2s3;;;s4s5;s5s6;s6;s7s9;s5;s1s6;s8;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.204756 0.000000 7.229907 2.195306 0.000000 6.545760 1.253716 1.253782 0.000000 4.686522 3.577797 2.747433 2.451516 0.000000 2.694488 4.930633 4.951517 4.211815 2.416141 0.000000 5.183055 2.305998 2.305971 1.422144 1.394989 2.789805 0.000000 3.487190 4.722045 4.141132 3.724073 1.394988 1.394941 2.416114 0.000000 3.487180 4.102404 4.720951 3.708500 2.789949 1.394766 2.416139 2.416041 0.000000 4.686245 2.707967 3.561924 2.427845 2.416051 2.415765 1.394930 2.789661 1.394801 0.000000 5.779968 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122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 0.74382 1.22405 0.97379 1.01215 1.08333 0.92155 1.79883 1.80324 1.78642 0.22793 0.22737 0.22849 0.87024 0.92893 0.71811 0.89304 0.95873 0.59079 1.13267 0.85889 0.98461 0.92009 1.29057 0.98410 1.04868 0.39697 0.22116 0.36424 1.13266 0.85888 0.98425 0.92551 1.23997 1.04636 1.04210 0.36898 0.21941 0.37037 1.15952 0.83050 0.89749 0.58383 1.02708 0.96223 0.98351 0.18341 0.03385 0.30557 1.17437 0.81386 0.76570 0.33588 0.93862 0.92205 0.73893 -0.07154 -0.18190 0.17726 1.17439 0.81394 0.76382 0.33063 0.90485 0.93947 0.75530 -0.20376 -0.24137 0.21161 1.17424 0.81385 0.76354 0.34361 0.80070 0.96961 0.86582 -0.02317 -0.11992 0.21241 1.17434 0.81393 0.75222 0.56038 0.92205 0.94380 0.77512 0.12852 0.23980 0.23436 1.17435 0.81403 0.75285 0.54722 0.92777 0.93985 0.76870 0.08127 0.11999 0.23463 1.17435 0.81399 0.75725 0.53994 0.93523 0.95481 0.73939 0.09111 0.13830 0.21075 1.17415 0.81424 0.72696 0.71196 0.93840 0.87075 0.94140 0.18552 0.17216 0.25001 1.17424 0.81409 0.72101 0.88634 0.88490 0.99543 0.80074 0.11977 0.33284 0.09929 0.51754 0.21932 0.51752 0.22810 0.51032 0.20004 0.50808 0.23525 0.50833 0.23738 0.51765 0.26797 0.51271 0.21059 0.51282 0.21073 -3.7582 -0.8434 2.0757 4.3754 -94.0756 -71.1956 -76.5483 -3.5461 -5.3432 0.2848 -13.4691 9.4109 4.0582 -3.5461 -5.3432 0.2848 55.5693 8.0032 15.4651 16.9450 -4.4148 36.1444 35.4927 1.5034 9.4003 0.2122 -3178.9925 -620.9246 -194.4582 -14.9807 -142.4749 -3.7472 1.3257 -73.3460 -0.2610 -598.1893 -487.3017 -145.4045 2.1097 -30.9200 2.4401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.54409999999996 AuxInfo=1/0/N:11,9,10,8,12,5,6,7,1,4,2,3/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:20ClO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;s2s3;;;s4s5;s5s6;s6;s7s9;s5;s1s6;s8;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.341412 0.000000 7.465002 2.269895 0.000000 6.719682 1.293077 1.292242 0.000000 4.839533 3.696836 2.875924 2.550310 0.000000 2.817208 4.988782 5.100937 4.298049 2.490953 0.000000 5.299480 2.387307 2.401377 1.489561 1.427128 2.811105 0.000000 3.612071 4.794534 4.285245 3.803710 1.418457 1.413929 2.408436 0.000000 3.617197 4.112373 4.831236 3.761016 2.879390 1.418679 2.437605 2.441512 0.000000 4.809665 2.711158 3.638834 2.458204 2.491853 2.439944 1.415305 2.802297 1.401498 0.000000 5.906569 4.391100 2.738568 3.100990 1.513638 3.848910 2.618431 2.520871 4.391103 3.912297 0.000000 1.913632 6.452893 6.576616 5.797761 3.852907 1.499804 4.310826 2.527772 2.535571 3.817501 5.042185 0.000000 3.642729 5.782745 4.973394 4.701330 2.162603 2.166871 3.404744 1.096498 3.430472 3.898723 2.681743 2.719882 0.000000 3.670667 4.743365 5.781402 4.626466 3.974313 2.183891 3.432098 3.437071 1.094945 2.168482 5.485812 2.753001 4.337602 0.000000 5.623593 2.298342 3.891299 2.602091 3.460018 3.444833 2.157786 3.894011 2.186354 1.092517 4.774539 4.718270 4.990491 2.529521 0.000000 6.341373 4.340011 2.499206 3.094000 2.175854 4.516941 2.955618 3.268475 4.922949 4.290871 1.103569 5.743786 3.464329 5.999030 5.036371 0.000000 6.818049 4.341401 2.498407 3.092725 2.177330 4.518504 2.957802 3.269072 4.926449 4.294461 1.103554 5.744225 3.467115 6.005178 5.040019 1.751358 0.000000 5.711569 5.455898 3.829624 4.173904 2.154192 3.989196 3.497049 2.575269 4.839114 4.644261 1.101520 4.920624 2.262748 5.908275 5.605107 1.798037 1.799116 0.000000 2.426004 6.787204 7.205596 6.301400 4.638656 2.179140 4.854483 3.422740 2.709153 4.089531 5.927385 1.098471 3.735066 2.511134 4.822576 6.655076 6.537194 5.889810 0.000000 2.426141 7.109361 6.942255 6.318325 4.105248 2.180231 4.842435 2.701924 3.430757 4.592157 5.052826 1.098329 2.474820 3.767509 5.563266 5.849214 5.713371 4.715070 1.811455 0.000000 1.7897978 0.3927345 0.3436703 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3935 LenP2D= 13605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.61D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -973.764466507468 -973.757192924377 0.007273583091 -974.050769292855 -0.293576368478 -974.059566257073 -0.008796964219 -974.066092741963 -0.006526484890 -974.078365326447 -0.012272584484 -974.080194991135 -0.001829664687 -974.080263793404 -0.000068802269 -974.080272552776 -0.000008759371 -974.080288904809 -0.000016352034 -974.080289093195 -0.000000188385 -974.080289084595 0.000000008600 -974.080289165247 -0.000000080652 -974.080289229331 -0.000000064084 -974.080289231547 -0.000000002216 -974.080289231633 -0.000000000087 -974.080289231655 -0.000000000022 -974.080289231653 0.000000000003 -974.080289232 18 9.714075092404e+02 -3.801966654457e+03 1.102206566580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 4160749568 MDV= 4106164735 LenX= 4106164735 LenY= 4106143558 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47859843e+00 -3.31810094e-01 8.16627940e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.023180331 -0.001054780 -0.038573576 0.016770275 0.050794825 -0.001995962 0.032767526 -0.038416756 -0.003701789 -0.003053497 0.002612235 0.000468555 0.009871864 -0.027703012 -0.001643232 -0.013211956 -0.002928636 0.004814461 -0.024574015 0.008200888 0.002662837 -0.002539986 0.002280862 0.000585567 0.005722570 0.009811942 -0.000510815 -0.005350204 0.020569541 0.000257335 -0.013996298 -0.023360741 0.001923781 0.009853003 0.000368474 0.036986996 -0.000442065 -0.004929157 -0.000026908 -0.003687944 0.004086855 0.000318657 0.007564813 0.000789909 -0.000769307 0.009837291 0.001053669 0.000880828 0.009517002 0.001032310 -0.003140945 -0.008763671 -0.003044546 0.000935014 -0.001764578 0.004376856 0.000295110 -0.001339800 -0.004540738 0.000233394 0.050794825 0.014417817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -974.101499480852 -974.101499706639 -0.000000225787 -974.101389894386 0.000109812253 -974.101385804088 0.000004090298 -974.101390171608 -0.000004367520 -974.101390322408 -0.000000150801 -974.101390468317 -0.000000145909 -974.101390470657 -0.000000002340 -974.101390470906 -0.000000000249 -974.101390470939 -0.000000000034 -974.101390470918 0.000000000021 -974.101390471 11 9.704453755332e+02 -3.763176066038e+03 1.083475812195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 4160749568 MDV= 4106164735 LenX= 4106164735 LenY= 4106143558 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -100.697723 -18.804058 -18.802698 -14.215775 -9.985848 -9.978254 -9.964243 -9.958526 -9.944591 -9.942332 -9.941012 -9.909877 -9.176164 -7.002234 -6.988200 -6.988083 -1.113496 -0.956481 -0.832406 -0.787848 -0.744559 -0.734615 -0.679515 -0.647707 -0.605053 -0.579659 -0.540327 -0.497095 -0.473827 -0.473415 -0.452817 -0.439388 -0.422336 -0.407105 -0.399572 -0.396036 -0.385114 -0.369973 -0.350629 -0.340979 -0.337914 -0.273507 -0.270235 -0.264670 -0.260054 -0.257846 -0.254796 -0.239605 -0.144282 -0.081182 -0.071272 -0.019878 0.045324 0.061586 0.083737 0.091049 0.094727 0.115551 0.127715 0.133622 0.140119 0.146278 0.154045 0.162327 0.177773 0.186832 0.206000 0.221571 0.226973 0.241440 0.260605 0.268791 0.271335 0.275511 0.297368 0.315298 0.327056 0.338879 0.340118 0.348163 0.354948 0.362356 0.371873 0.379956 0.390002 0.401390 0.427685 0.450775 0.478075 0.480339 0.507216 0.537796 0.548986 0.553548 0.592992 0.598325 0.604182 0.619159 0.669257 0.671651 0.683566 0.704156 0.714791 0.721083 0.737586 0.749739 0.827477 0.840130 0.868876 0.891734 0.904783 0.926124 0.972180 0.989453 1.003840 1.038706 1.066039 1.078720 1.092458 1.147773 1.158376 1.210787 1.281160 1.309683 1.379940 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2.333166 1.793913 2.436335 2.376163 2.004563 2.757556 2.974340 2.772266 2.984933 2.339979 2.587446 2.587465 2.552743 2.797785 2.587636 2.966798 2.383234 2.384816 2.400887 2.768514 2.774582 2.621725 2.962976 2.872948 3.056505 3.335369 3.092908 3.048433 2.689564 2.703830 2.690513 2.790600 2.648003 2.632061 2.767092 2.930364 3.700623 2.997532 4.859833 5.353158 16.519950 16.518331 16.568458 34.751563 57.410820 57.414652 57.406183 57.397556 57.398690 57.389173 57.394502 57.383581 80.066881 105.851193 105.838730 561.690203 9.704453755332D+02 PT660.600S 2017-06-15T11:58:47.000+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 Cl O O N C C C C C C C C H H H H H H H H 0.009179 -0.201979 -0.188488 0.033010 0.386756 0.551114 0.199312 -0.544521 -0.360661 -0.355131 -0.785558 -0.828656 0.263131 0.254375 0.289636 0.256672 0.254293 0.214372 0.276694 0.276449 0.00000 -9.97825 -9.96424 -9.95853 -9.94459 -9.94233 -9.94101 -9.90988 -9.17616 -7.00223 -6.98820 -6.98808 -1.11350 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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 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 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 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 0.74384 1.22402 0.97415 1.01240 1.08286 0.93128 1.79803 1.80303 1.78596 0.22845 0.22782 0.22919 0.85462 0.92125 0.70359 0.91265 0.98199 0.64686 1.13276 0.85883 0.99066 0.93182 1.30449 0.93559 1.04699 0.41811 0.21642 0.37387 1.13275 0.85883 0.99048 0.93417 1.20560 1.04470 1.03855 0.36389 0.25686 0.37561 1.15968 0.83045 0.89492 0.65221 1.00133 0.94161 0.96061 0.18180 0.04044 0.31274 1.17444 0.81391 0.76380 0.37823 0.92038 0.90807 0.73456 -0.08263 -0.19257 0.18375 1.17442 0.81400 0.76307 0.35456 0.89499 0.92680 0.75810 -0.20731 -0.24731 0.21023 1.17439 0.81388 0.76137 0.43499 0.76610 0.95272 0.84870 -0.03482 -0.14113 0.22137 1.17439 0.81395 0.75258 0.57979 0.91143 0.93642 0.76594 0.12238 0.22770 0.24269 1.17438 0.81405 0.75293 0.56669 0.92262 0.93289 0.75973 0.08640 0.11173 0.23364 1.17438 0.81401 0.75693 0.55972 0.93196 0.94516 0.73931 0.08704 0.12899 0.21525 1.17418 0.81429 0.72635 0.72184 0.93813 0.85885 0.93945 0.19491 0.16075 0.24100 1.17442 0.81407 0.72627 0.88769 0.87014 0.99040 0.74282 0.12156 0.31693 0.13105 0.51442 0.23594 0.51334 0.23514 0.50540 0.20351 0.50324 0.23873 0.50346 0.24102 0.51323 0.27149 0.50998 0.21571 0.51018 0.21517 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N C C C C C C C C H H H H H H H H -0.061978 -0.209537 -0.201441 0.024211 0.398046 0.558449 0.202448 -0.527285 -0.355072 -0.352753 -0.769766 -0.775353 0.249636 0.251516 0.291093 0.258030 0.255523 0.215272 0.274316 0.274645 0.00000 -1.30188928e+00 -4.34724282e-01 9.23831848e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3091 -1.1050 2.3481 4.2053 -95.8156 -70.5994 -77.5210 -4.1109 -6.4286 0.3343 -14.5036 10.7126 3.7910 -4.1109 -6.4286 0.3343 65.8593 1.5894 17.0076 17.7433 -6.5503 41.5230 36.2454 0.9106 10.2777 0.3142 -3351.3270 -657.1824 -211.0571 -29.6286 -167.6865 -17.1492 2.1602 -82.2443 0.5424 -622.2058 -513.3866 -156.0526 3.3164 -35.1345 0.0096 0 -974.1013905 3.204E-9 5.836E-4 -10.7830981,7.9645701,2.818528,-3.0563266,-4.7794834,0.2485663 C01 [X(C8H8Cl1N1O2)] -1.3018893 -0.4347243 0.9238318 @ -0.000317815 -0.000014906 -0.000608256 -0.000606599 0.000208880 0.000578671 -0.000758843 -0.000456244 0.000583001 0.000991537 0.000270505 -0.001559943 -0.000799175 0.000495702 0.000152370 -0.000131786 0.000327464 0.000176154 0.002419691 -0.000231667 0.000055401 -0.000068951 -0.001095110 -0.000052919 -0.000226325 0.000543290 -0.000066577 -0.000122247 0.000205321 0.000111273 0.001655142 0.000771923 -0.000216240 -0.000336466 0.000095805 -0.000274856 0.000029178 0.000116537 0.000032760 -0.000009870 0.000124691 0.000032077 -0.000424380 0.000344149 0.000036737 -0.000509810 -0.000390150 -0.000283862 -0.000389130 -0.000424366 0.000416269 -0.000115298 -0.000814977 0.000030709 -0.000128169 -0.000009040 0.000420550 -0.000150682 -0.000067808 0.000436681 177.54409999999996 AuxInfo=1/0/N:11,9,10,8,12,5,6,7,1,4,2,3/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:20ClO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;s2s3;;;s4s5;s5s6;s6;s7s9;s5;s1s6;s8;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000087687 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 177.54409999999996 0 1 AuxInfo=1/0/N:11,9,10,8,12,5,6,7,1,4,2,3/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:20ClO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;s2s3;;;s4s5;s5s6;s6;s7s9;s5;s1s6;s8;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30288.inp" -scrdir="/scratch/" chk=000087687-Freq.chk nprocshared=8 mem=31GB #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 000087687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.002417 0.000581 0.064583 0.014166 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.210187e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 735.1534925440 144 332 144 48 48 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.54409999999996 AuxInfo=1/0/N:11,9,10,8,12,5,6,7,1,4,2,3/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:20ClO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;s2s3;;;s4s5;s5s6;s6;s7s9;s5;s1s6;s8;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.341412 0.000000 7.465002 2.269895 0.000000 6.719682 1.293077 1.292241 0.000000 4.839532 3.696836 2.875924 2.550311 0.000000 2.817208 4.988783 5.100937 4.298049 2.490952 0.000000 5.299480 2.387307 2.401376 1.489561 1.427127 2.811104 0.000000 3.612070 4.794535 4.285245 3.803711 1.418457 1.413929 2.408436 0.000000 3.617198 4.112374 4.831236 3.761016 2.879390 1.418679 2.437605 2.441512 0.000000 4.809666 2.711159 3.638834 2.458204 2.491853 2.439945 1.415305 2.802297 1.401498 0.000000 5.906569 4.391100 2.738567 3.100990 1.513637 3.848910 2.618431 2.520871 4.391102 3.912297 0.000000 1.913632 6.452894 6.576616 5.797762 3.852907 1.499805 4.310826 2.527772 2.535571 3.817501 5.042184 0.000000 3.642729 5.782745 4.973393 4.701330 2.162603 2.166871 3.404743 1.096498 3.430472 3.898723 2.681743 2.719882 0.000000 3.670667 4.743366 5.781402 4.626466 3.974313 2.183891 3.432099 3.437071 1.094945 2.168482 5.485812 2.753002 4.337602 0.000000 5.623593 2.298342 3.891299 2.602091 3.460018 3.444833 2.157786 3.894011 2.186354 1.092517 4.774538 4.718270 4.990491 2.529522 0.000000 6.341373 4.340011 2.499206 3.094000 2.175854 4.516942 2.955619 3.268475 4.922950 4.290872 1.103570 5.743786 3.464329 5.999030 5.036372 0.000000 6.818049 4.341401 2.498406 3.092725 2.177330 4.518504 2.957802 3.269072 4.926448 4.294461 1.103554 5.744225 3.467114 6.005178 5.040019 1.751359 0.000000 5.711568 5.455897 3.829623 4.173904 2.154191 3.989195 3.497048 2.575269 4.839114 4.644261 1.101520 4.920624 2.262748 5.908275 5.605106 1.798037 1.799115 0.000000 2.426004 6.787205 7.205596 6.301400 4.638656 2.179140 4.854483 3.422740 2.709153 4.089531 5.927385 1.098471 3.735067 2.511134 4.822576 6.655077 6.537195 5.889810 0.000000 2.426142 7.109361 6.942254 6.318325 4.105248 2.180231 4.842435 2.701924 3.430757 4.592157 5.052825 1.098329 2.474820 3.767509 5.563266 5.849214 5.713370 4.715069 1.811456 0.000000 C8H8ClNO2 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 0 177.54409999999996 AuxInfo=1/0/N:11,9,10,8,12,5,6,7,1,4,2,3/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:20ClO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;s2s3;;;s4s5;s5s6;s6;s7s9;s5;s1s6;s8;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.7897980 0.3927345 0.3436703 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= 4278 NPrTT= 21596 LenC2= 3935 LenP2D= 13605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.61D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -973.775810219940 -973.710103617723 0.065706602216 -974.061362950098 -0.351259332374 -974.043714637105 0.017648312992 -974.016007073208 0.027707563897 -974.099287269571 -0.083280196363 -974.101396289486 -0.002109019915 -974.101488646558 -0.000092357072 -974.101514847123 -0.000026200565 -974.101395675844 0.000119171279 -974.101394683085 0.000000992760 -974.101395719266 -0.000001036182 -974.101395482435 0.000000236831 -974.101396027344 -0.000000544909 -974.101396082909 -0.000000055565 -974.101396083041 -0.000000000133 -974.101396083079 -0.000000000038 -974.101396083086 -0.000000000007 -974.101396083 18 9.704453596546e+02 -3.763176042952e+03 1.083475794671e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109310. IVT= 83050 IEndB= 83050 NGot= 4160749568 MDV= 4106164499 LenX= 4106164499 LenY= 4106143322 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-15 1.59D-09 XBig12= 4.57D+02 1.15D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-15 1.59D-09 XBig12= 5.11D+02 5.18D+00. 60 vectors produced by pass 2 Test12= 7.31D-15 1.59D-09 XBig12= 1.21D+00 1.25D-01. 60 vectors produced by pass 3 Test12= 7.31D-15 1.59D-09 XBig12= 8.67D-04 4.60D-03. 49 vectors produced by pass 4 Test12= 7.31D-15 1.59D-09 XBig12= 1.34D-07 4.62D-05. 6 vectors produced by pass 5 Test12= 7.31D-15 1.59D-09 XBig12= 2.10D-11 5.42D-07. 2 vectors produced by pass 6 Test12= 7.31D-15 1.59D-09 XBig12= 3.44D-15 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.966 -1.201 117.028 4.102 -0.794 63.673 323.357 -4.614 292.467 13.072 -2.748 107.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT476.400S 2017-06-15T11:59:54.000+02:00 -100.69772 -18.80406 -18.80270 -14.21578 -9.98585 -9.97825 -9.96425 -9.95853 -9.94459 -9.94233 -9.94101 -9.90988 -9.17616 -7.00223 -6.98820 -6.98808 -1.11350 -0.95648 -0.83241 -0.78785 -0.74456 -0.73462 -0.67951 -0.64771 -0.60505 -0.57966 -0.54033 -0.49710 -0.47383 -0.47342 -0.45282 -0.43939 -0.42234 -0.40711 -0.39957 -0.39604 -0.38511 -0.36997 -0.35063 -0.34098 -0.33792 -0.27351 -0.27023 -0.26467 -0.26006 -0.25785 -0.25480 -0.23961 -0.14428 -0.08118 -0.07127 -0.01988 0.04532 0.06159 0.08373 0.09105 0.09472 0.11555 0.12772 0.13362 0.14011 0.14628 0.15404 0.16232 0.17777 0.18683 0.20600 0.22156 0.22695 0.24145 0.26060 0.26877 0.27134 0.27550 0.29737 0.31530 0.32705 0.33889 0.34013 0.34816 0.35495 0.36235 0.37187 0.37996 0.39000 0.40137 0.42769 0.45075 0.47808 0.48034 0.50721 0.53779 0.54899 0.55355 0.59299 0.59832 0.60418 0.61916 0.66926 0.67166 0.68357 0.70415 0.71479 0.72105 0.73758 0.74974 0.82748 0.84012 0.86888 0.89173 0.90478 0.92612 0.97217 0.98946 1.00383 1.03870 1.06604 1.07869 1.09247 1.14775 1.15837 1.21079 1.28115 1.30967 1.37993 1.41450 1.56964 1.73898 5.89456 5.89608 5.91178 8.63416 22.25032 22.49232 22.54076 22.58228 22.61469 22.63360 22.67677 22.75182 31.33797 41.45014 41.54956 217.50521 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 Cl O O N C C C C C C C C H H H H H H H H -0.061987 -0.209531 -0.201438 0.024210 0.398075 0.558412 0.202459 -0.527293 -0.355050 -0.352763 -0.769790 -0.775357 0.249649 0.251513 0.291091 0.258031 0.255534 0.215275 0.274318 0.274643 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O N C C C C C C C C -0.061987 -0.209531 -0.201438 0.024210 0.398075 0.558412 0.202459 -0.277643 -0.103537 -0.061672 -0.040950 -0.226397 0.00000 1.24477834e+00 4.38891619e-01 9.97582582e-01 1.67965581e+02 -1.20056526e+00 1.17028167e+02 4.10190479e+00 -7.93622965e-01 6.36731834e+01 -21.5845 -18.1850 -8.6644 -5.8810 0.0025 0.0027 0.0037 28.8666 59.5834 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.6409 28.8422 59.5435 137.5070 206.8479 225.6874 230.7022 298.1393 301.0145 367.8358 382.5943 439.0656 506.3492 532.0354 563.5992 610.2551 628.4029 680.9273 724.4243 745.0081 769.3874 856.0326 903.3266 904.3260 951.5819 989.5076 1015.3713 1040.4145 1057.4173 1122.1072 1157.9467 1178.0642 1204.1132 1248.4626 1254.3076 1289.4876 1357.5305 1379.4602 1408.6741 1428.2634 1450.2432 1462.6095 1466.3581 1480.6759 1586.7070 1620.8292 3000.8724 3071.5801 3081.3496 3108.9362 3133.2647 3149.9112 3154.2507 3187.9389 8.5090 5.4799 11.2083 5.9516 2.9555 4.2302 1.1598 3.2564 5.6979 7.0832 4.0906 3.0923 4.4274 5.1504 5.4125 6.4197 6.0866 3.8121 5.5051 4.5819 9.3745 1.4413 1.5108 1.5454 2.7946 1.3416 1.5282 1.5625 5.2466 1.1163 1.4800 1.7012 8.8841 1.2517 2.1154 1.7548 5.1213 3.5017 1.4301 3.6713 1.0455 1.1455 1.5897 1.6854 7.1242 6.6419 1.0366 1.0574 1.0954 1.1019 1.0920 1.0920 1.1107 1.0946 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