Gaussian 09 GINC-KIMIK2034 CBGUSER 000292017 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 147.54129999999998 0 1 AuxInfo=1/0/N:10,7,9,8,4,5,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19ClNNC3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s2;s1s4;s4;s5s6;s5s7;s4;s7;s8;s9;s10;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18219.inp" -scrdir="/scratch/" chk=000292017.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 14 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 9 10 10 10 6 3 5 17 18 19 6 7 10 8 9 8 9 11 12 13 14 15 16 1.7284 1.4289 1.4331 1.0352 1.0261 1.028 1.4053 1.4023 1.4896 1.4118 1.4086 1.3901 1.3958 1.0907 1.089 1.0865 1.1017 1.1014 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 18 6 6 7 2 2 8 1 1 4 4 4 9 5 5 6 5 5 7 4 4 4 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 5 17 17 18 19 19 7 10 10 8 9 9 4 8 8 9 11 11 6 12 12 7 13 13 14 15 16 15 16 16 119.1449 107.4085 113.5773 113.0194 107.5944 106.6207 117.4812 120.6168 121.9019 118.3838 121.6542 119.7297 118.7652 118.3757 122.858 121.2735 119.4561 119.2699 118.608 120.9885 120.3986 120.0466 120.8469 119.0896 111.1476 111.2245 112.899 106.6877 107.2601 107.3102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 17 17 3 3 17 17 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 9 9 2 2 8 8 1 1 4 4 4 4 11 11 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 18 19 18 19 8 9 8 9 1 8 1 8 9 11 9 11 14 15 16 14 15 16 6 12 6 12 7 13 7 13 5 12 5 12 5 13 5 13 20.9843 -96.4522 -109.9196 132.6439 -150.8528 34.7025 -22.7474 162.8079 -179.9259 0.4634 -0.019 -179.6297 -0.0915 179.6806 -179.9971 -0.225 -59.4743 59.2453 179.9456 120.4285 -120.852 -0.1517 -174.0467 5.1513 0.508 179.706 174.2098 -4.2855 -0.1616 -178.6569 179.7146 0.5117 -0.6733 -179.8762 -0.0485 178.4732 -179.821 -1.2994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3206 LenP2D= 11218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.32D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00903 0.00928 0.01261 0.01562 0.01970 0.01993 0.02061 0.02067 0.02090 0.02104 0.02133 0.02178 0.02994 0.07260 0.07285 0.14174 0.15950 0.15992 0.15999 0.16002 0.16005 0.16070 0.16202 0.16781 0.20072 0.22367 0.23006 0.23951 0.25021 0.25103 0.25235 0.27600 0.33507 0.33569 0.34020 0.34201 0.34753 0.35189 0.35360 0.38418 0.40841 0.41166 0.41800 0.42316 0.43251 0.43508 0.45030 0.45441 0.45820 0.53369 RFO step: Lambda=-7.10592451D-08. 1 2 3 0.00145358 0.00000377 0.00000000 0.00003146 0.00003135 0.00003135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.47014 2.64924 2.65338 1.92542 1.94008 1.94006 2.67775 2.68088 2.86279 2.69335 2.68815 2.64921 2.66565 2.07258 2.06965 2.06813 2.08974 2.08957 2.08493 2.17445 2.01679 2.09195 1.99367 1.99385 1.99083 2.01053 2.14574 2.12692 2.08290 2.12953 2.07076 2.07336 2.04366 2.16617 2.14571 2.06141 2.07606 2.07995 2.10481 2.09843 2.09326 2.09577 2.09416 1.94631 1.94672 1.93048 1.86100 1.88821 1.88827 1.16934 -1.16714 -1.97318 1.97353 -3.13961 0.00216 0.00295 -3.13846 3.14083 -0.00066 -0.00136 3.14033 0.00052 -3.14111 -3.14048 0.00108 -1.04646 1.03215 3.13461 2.09449 -2.11008 -0.00762 -3.14091 0.00090 0.00051 -3.14087 3.14078 -0.00067 -0.00063 3.14110 -3.14134 0.00004 0.00015 3.14153 0.00011 3.14156 -3.14145 0.00000 0.00004 0.00011 0.00002 0.00003 0.00002 0.00004 -0.00003 0.00001 -0.00007 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00002 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00013 -0.00007 -0.00005 0.00000 0.00013 -0.00001 0.00001 0.00004 0.00005 0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00018 -0.00009 0.00038 -0.00047 -0.00011 -0.00021 -0.00007 0.00005 0.00001 0.00003 0.00002 -0.00005 -0.00003 -0.00005 0.00008 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00003 0.00004 -0.00007 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00480 0.00574 -0.00351 -0.00257 -0.00414 -0.00443 0.00451 0.00422 0.00003 -0.00005 0.00004 -0.00004 0.00004 0.00002 0.00003 0.00001 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00036 -0.00032 -0.00008 -0.00004 0.00036 0.00019 0.00007 -0.00010 0.00000 -0.00004 0.00007 0.00004 -0.00005 0.00012 -0.00003 0.00014 0.00006 0.00029 0.00002 0.00008 0.00004 0.00008 -0.00007 0.00001 -0.00021 -0.00001 -0.00009 -0.00008 -0.00005 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00005 0.00014 -0.00019 -0.00002 0.00008 -0.00038 -0.00001 -0.00002 0.00003 0.00001 -0.00010 0.00009 -0.00006 -0.00006 0.00012 -0.00007 0.00009 -0.00002 -0.00015 0.00008 0.00007 0.00002 0.00002 -0.00004 0.00003 0.00002 0.00006 -0.00005 -0.00004 -0.00004 -0.00018 0.00034 -0.00056 -0.00005 -0.00015 -0.00048 0.00025 -0.00008 -0.00005 -0.00002 0.00001 0.00003 -0.00004 0.00010 -0.00010 0.00004 0.00002 0.00000 0.00001 0.00008 0.00006 0.00007 -0.00022 -0.00027 0.00011 0.00005 0.00016 0.00004 -0.00017 -0.00029 0.00002 0.00007 -0.00001 0.00004 0.00014 0.00026 0.00000 0.00012 0.00027 0.00042 -0.00005 0.00004 0.00004 0.00021 -0.00007 0.00002 -0.00018 0.00004 -0.00006 -0.00008 -0.00003 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00006 -0.00012 0.00003 -0.00049 -0.00003 -0.00059 -0.00008 0.00004 0.00004 0.00003 -0.00008 0.00005 -0.00009 -0.00011 0.00020 -0.00004 0.00008 -0.00004 -0.00017 0.00008 0.00009 0.00005 0.00007 -0.00011 0.00003 0.00002 0.00005 -0.00004 -0.00003 -0.00003 0.00463 0.00608 -0.00407 -0.00262 -0.00428 -0.00491 0.00476 0.00413 -0.00002 -0.00008 0.00004 -0.00001 0.00000 0.00012 -0.00007 0.00005 -0.00006 -0.00008 -0.00007 0.00001 -0.00001 0.00000 -0.00058 -0.00060 0.00003 0.00001 0.00052 0.00024 -0.00011 -0.00039 0.00001 0.00003 0.00006 0.00008 0.00009 0.00038 -0.00003 0.00026 3.47041 2.64966 2.65333 1.92546 1.94012 1.94027 2.67768 2.68091 2.86261 2.69338 2.68810 2.64913 2.66562 2.07257 2.06961 2.06814 2.08975 2.08958 2.08493 2.17451 2.01667 2.09197 1.99317 1.99382 1.99023 2.01044 2.14578 2.12696 2.08294 2.12945 2.07080 2.07327 2.04355 2.16637 2.14567 2.06149 2.07602 2.07978 2.10489 2.09852 2.09331 2.09583 2.09405 1.94634 1.94674 1.93053 1.86096 1.88818 1.88824 1.17397 -1.16106 -1.97725 1.97091 3.13929 -0.00275 0.00771 -3.13433 3.14081 -0.00073 -0.00132 3.14032 0.00052 -3.14099 -3.14054 0.00113 -1.04652 1.03207 3.13454 2.09450 -2.11009 -0.00762 -3.14149 0.00030 0.00054 -3.14086 3.14130 -0.00044 -0.00074 3.14071 -3.14132 0.00007 0.00022 -3.14157 0.00020 -3.14125 -3.14148 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000020 0.006174 0.001453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.875979e-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 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 9 10 10 10 6 3 5 17 18 19 6 7 10 8 9 8 9 11 12 13 14 15 16 1.8363 1.4019 1.4041 1.0189 1.0266 1.0266 1.417 1.4187 1.5149 1.4253 1.4225 1.4019 1.4106 1.0968 1.0952 1.0944 1.1058 1.1058 1.1033 -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 = -0.0001|-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 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 3 3 5 2 2 18 6 6 7 2 2 8 1 1 4 4 4 9 5 5 6 5 5 7 4 4 4 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 5 17 17 18 19 19 7 10 10 8 9 9 4 8 8 9 11 11 6 12 12 7 13 13 14 15 16 15 16 16 124.5868 115.5534 119.8598 114.2287 114.2392 114.0659 115.1946 122.942 121.8634 119.3415 122.013 118.6455 118.7948 117.0931 124.1121 122.9402 118.1102 118.9495 119.1725 120.5965 120.231 119.935 120.0785 119.9865 111.5154 111.5388 110.6086 106.6276 108.1864 108.1898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 5 5 17 17 3 3 17 17 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 9 9 2 2 8 8 1 1 4 4 4 4 11 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 18 19 18 19 8 9 8 9 1 8 1 8 9 11 9 11 14 15 16 14 15 16 6 12 6 12 7 13 7 13 5 12 5 12 5 13 5 66.9983 -66.8721 -113.0549 113.0747 180.1138 0.1239 0.1691 -179.8207 179.9564 -0.0377 -0.0781 179.9278 0.0299 -179.9721 -179.936 0.0619 -59.9579 59.1379 179.6 120.0054 -120.8989 -0.4367 -179.961 0.0513 0.0292 -179.9585 179.9536 -0.0385 -0.0364 179.9715 -179.9853 0.0024 0.0089 -180.0034 0.006 -180.0018 -179.9919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 147.54129999999998 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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 H 1S 2S 12 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|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 0.74381 1.22405 0.97432 1.00983 1.08667 0.92320 1.79164 1.79549 1.80198 0.22764 0.22742 0.22767 0.78818 0.83670 0.91056 0.70478 0.77745 0.96301 1.15934 0.83095 0.83604 0.78913 0.88713 0.93868 1.20563 0.11637 0.14205 0.48440 1.15948 0.83093 0.85859 0.77712 0.98872 1.04060 0.99145 0.32250 0.31664 0.23638 1.17432 0.81401 0.75528 0.31846 0.91869 0.89437 0.80046 -0.08876 -0.33034 0.18994 1.17442 0.81405 0.76935 0.32818 0.84445 0.93062 0.79632 -0.11263 -0.17196 0.19212 1.17437 0.81383 0.74805 0.66788 0.85921 0.89500 0.84523 0.04005 -0.00183 0.25763 1.17438 0.81403 0.75400 0.53191 0.91863 0.93846 0.76507 0.06555 0.19988 0.24572 1.17426 0.81407 0.74355 0.52394 0.90068 0.93578 0.82132 0.07530 0.19245 0.24625 1.17429 0.81414 0.74643 0.49869 0.93429 0.90843 0.80904 0.20200 0.04965 0.26919 1.17415 0.81431 0.72258 0.71664 0.88865 0.93010 0.93159 0.15077 0.25138 0.23417 0.51860 0.24297 0.51381 0.23348 0.51811 0.24531 0.50833 0.24882 0.50842 0.24953 0.51434 0.26094 0.49812 0.21078 0.50459 0.21903 0.50526 0.20657 -0.8074 1.8664 -0.2746 2.0520 -67.2133 -60.5362 -69.3448 -1.0153 -0.0529 0.9757 -1.5152 5.1619 -3.6467 -1.0153 -0.0529 0.9757 -23.3579 38.8320 9.9230 -23.9023 43.4267 13.1671 -12.0219 13.8517 2.7759 -0.5927 -1986.8091 -613.3554 -97.5253 -52.3619 -64.4050 63.5724 -18.3545 -5.0860 -30.8491 -405.2416 -331.7061 -134.8670 -14.3231 3.7119 6.1268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.54129999999998 AuxInfo=1/0/N:10,7,9,8,4,5,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19ClNNC3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s2;s1s4;s4;s5s6;s5s7;s4;s7;s8;s9;s10;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.208093 0.000000 6.529340 1.401919 0.000000 2.808318 4.296068 5.234821 0.000000 4.110052 1.404107 2.484287 2.892184 0.000000 1.836317 3.716739 4.920924 1.417003 2.438148 0.000000 4.100086 3.750174 4.363676 1.418663 2.452750 2.394161 0.000000 2.771694 2.442155 3.760816 2.490249 1.425257 1.401902 2.809821 0.000000 4.626538 2.472385 2.954458 2.485706 1.422509 2.790642 1.410603 2.449236 0.000000 3.143521 5.810984 6.722098 1.514922 4.407096 2.576342 2.564500 3.882993 3.875041 0.000000 4.970035 4.633769 5.017969 2.163726 3.440411 3.391950 1.096763 3.906563 2.165733 2.753713 0.000000 2.873373 2.685507 4.087342 3.470394 2.195419 2.170462 3.904806 1.095211 3.449833 4.746763 5.001568 0.000000 5.720931 2.726243 2.645907 3.467082 2.186722 3.884944 2.175010 3.446102 1.094406 4.739289 2.488487 4.364583 0.000000 3.060392 6.299365 7.275887 2.178688 4.922152 2.913637 3.297815 4.246667 4.525901 1.105841 3.523581 4.993391 5.416979 0.000000 3.047719 6.301141 7.279255 2.178913 4.923547 2.908776 3.303055 4.243988 4.530439 1.105752 3.531585 4.988690 5.423220 1.773520 0.000000 4.242077 6.286779 7.015815 2.165380 4.902803 3.476485 2.657766 4.655513 4.067391 1.103299 2.383809 5.614118 4.735068 1.789342 1.789309 0.000000 5.243865 1.018888 2.058104 4.872537 2.105756 4.027329 4.556645 2.634336 3.387045 6.367332 5.514118 2.440449 3.739148 6.777262 6.778136 6.965915 0.000000 6.892245 2.049557 1.026647 5.401709 2.869291 5.233224 4.422608 4.182332 3.059938 6.841593 4.958738 4.600992 2.574624 7.524994 7.323109 7.046015 2.741436 0.000000 6.893199 2.049664 1.026635 5.400060 2.868663 5.233120 4.419824 4.183031 3.057054 6.839363 4.955116 4.603066 2.570058 7.316267 7.525985 7.044749 2.741632 1.722671 0.000000 2.1487755 0.6653782 0.5112225 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3195 LenP2D= 11137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.35D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -840.868791586843 -840.922567694541 -0.053776107698 -841.056895412657 -0.134327718116 -841.055275408049 0.001620004609 -841.071802879004 -0.016527470955 -841.073168419485 -0.001365540481 -841.073198256196 -0.000029836711 -841.073203370955 -0.000005114759 -841.073203772228 -0.000000401273 -841.073225068321 -0.000021296092 -841.073225195496 -0.000000127175 -841.073225138764 0.000000056732 -841.073225232280 -0.000000093516 -841.073225234511 -0.000000002231 -841.073225234573 -0.000000000063 -841.073225234585 -0.000000000011 -841.073225234590 -0.000000000005 -841.073225235 17 8.383361563680e+02 -3.132902717174e+03 8.769382072991e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.17645678e-01 7.34315787e-01 -1.08028316e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.034678254 -0.030479957 -0.003778084 0.010133186 -0.011832653 -0.018590499 -0.009310117 0.012651026 0.014666947 0.003162528 0.005718423 0.000669181 -0.015061209 -0.010734007 0.008729107 -0.023064049 0.017469206 0.001456097 0.000714279 0.003216229 -0.000864534 -0.005001898 -0.000391022 -0.000001197 -0.008586037 0.003326102 -0.000752167 0.012754723 0.004638491 0.000524699 0.001539465 0.003092286 0.000301293 -0.001163950 -0.004063823 -0.000250648 -0.005394612 0.002500731 0.000970468 0.002828960 -0.001335472 0.001603693 0.002765582 -0.000984981 -0.002055135 -0.002668065 0.004195061 0.000384012 0.004137698 0.004349795 0.006687786 0.004372021 0.000159810 -0.011615610 -0.006836758 -0.001495244 0.001914592 0.034678254 0.009557825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -841.084522881831 -841.084597082295 -0.000074200464 -841.084597547605 -0.000000465311 -841.084598215702 -0.000000668097 -841.084620242428 -0.000022026726 -841.084620270933 -0.000000028505 -841.084620280974 -0.000000010040 -841.084620424557 -0.000000143583 -841.084620430350 -0.000000005793 -841.084620430374 -0.000000000024 -841.084620430430 -0.000000000056 -841.084620430433 -0.000000000004 -841.084620430 12 8.378526824835e+02 -3.114380008549e+03 8.681127213118e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -100.693960 -14.040682 -14.022689 -9.958682 -9.954036 -9.914747 -9.909783 -9.908910 -9.903722 -9.889267 -9.173015 -6.998531 -6.985232 -6.984812 -0.911037 -0.803160 -0.761477 -0.731149 -0.681322 -0.664325 -0.612776 -0.555872 -0.534073 -0.483035 -0.476114 -0.470966 -0.422160 -0.412133 -0.388595 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21.398061 20.479361 20.497233 20.497318 1.962562 1.855371 2.255579 1.943644 1.623316 1.967619 1.583434 1.491632 1.674741 1.428703 1.543087 1.315077 1.403991 1.396362 1.587904 1.488122 0.946081 1.225453 1.085145 1.487947 1.544606 1.748750 2.388793 1.423224 1.597502 1.745723 1.534560 1.436293 1.625381 2.666380 1.512728 1.301321 1.750615 1.208644 1.242404 1.602611 1.327872 1.570643 1.424523 1.153488 1.319620 0.891782 1.422675 0.922501 1.549311 1.429607 1.496642 1.379823 1.205525 1.424998 1.500985 1.375800 2.147399 2.226673 1.523849 1.777911 1.941314 2.193062 1.492823 2.245270 1.520616 2.104390 2.145011 2.465919 2.224551 1.713703 1.699567 2.476562 2.404243 2.529318 1.961026 3.056782 2.533266 2.664620 3.129553 2.728531 2.186092 2.523210 2.873687 2.920031 3.069106 3.055056 2.755092 3.009881 3.027831 3.083647 2.909219 2.905362 2.532336 2.892920 3.256597 2.791063 2.833516 3.047157 2.814173 2.949198 3.064439 3.736499 16.519785 16.578378 16.514955 34.867184 57.410749 57.410071 57.407225 57.400519 57.386760 57.396881 57.383090 80.085774 80.057023 561.937343 8.378526824835D+02 PT736.300S 2018-04-10T12:11:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N C C C C C C C H H H H H H H H H -0.014382 -0.389716 -0.522405 0.553578 0.435068 -0.299419 -0.407621 -0.427621 -0.406141 -0.814341 0.238432 0.252715 0.236577 0.242851 0.242056 0.224720 0.291095 0.276381 0.288172 0.00000 -9.91475 -9.90978 -9.90891 -9.90372 -9.88927 -9.17301 -6.99853 -6.98523 -6.98481 -0.91104 -0.80316 -0.76148 -0.73115 -0.68132 -0.66432 -0.61278 -0.55587 -0.53407 -0.48304 -0.47611 -0.47097 -0.42216 -0.41213 -0.38860 -0.37781 -0.37318 -0.34120 -0.33630 -0.32455 -0.30777 -0.29427 -0.26095 -0.25519 -0.21643 -0.21489 -0.17463 -0.04014 -0.02013 -0.00922 0.04430 0.07080 0.09980 0.10978 0.11689 0.13059 0.13607 0.14747 0.15382 0.16275 0.17702 0.18460 0.19910 0.23205 0.24694 0.25215 0.25769 0.29114 0.29664 0.30682 0.33317 0.33840 0.35151 0.36493 0.37675 0.37696 0.37925 0.40055 0.40733 0.42055 0.43258 0.43975 0.44834 0.46491 0.48960 0.50200 0.52331 0.54754 0.56829 0.58093 0.61273 0.62582 0.63293 0.67894 0.70458 0.70719 0.73367 0.76299 0.82634 0.85095 0.90202 0.91106 0.93491 0.93537 0.94732 0.97904 1.01080 1.05445 1.07220 1.08731 1.11573 1.12401 1.17813 1.27399 1.28804 1.32035 1.42745 1.48268 5.88676 5.92278 5.93855 8.83053 22.27220 22.53500 22.57754 22.62145 22.66922 22.69160 22.78259 31.39813 31.50379 217.73396 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 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 -100.69396 -14.04068 -14.02269 -9.95868 -9.95404 -9.91475 -9.90978 -9.90891 -9.90372 -9.88927 -9.17301 -6.99853 -6.98523 -6.98481 -0.91104 -0.80316 -0.76148 -0.73115 -0.68132 -0.66432 -0.61278 -0.55587 -0.53407 -0.48304 -0.47611 -0.47097 -0.42216 -0.41213 -0.38860 -0.37781 -0.37318 -0.34120 -0.33630 -0.32455 -0.30777 -0.29427 -0.26095 -0.25519 -0.21643 -0.21489 -0.17463 -0.04014 -0.02013 -0.00922 0.04430 0.07080 0.09980 0.10978 0.11689 0.13059 0.13607 0.14747 0.15382 0.16275 0.17702 0.18460 0.19910 0.23205 0.24694 0.25215 0.25769 0.29114 0.29664 0.30682 0.33317 0.33840 0.35151 0.36493 0.37675 0.37696 0.37925 0.40055 0.40733 0.42055 0.43258 0.43975 0.44834 0.46491 0.48960 0.50200 0.52331 0.54754 0.56829 0.58093 0.61273 0.62582 0.63293 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0.00391 0.02430 0.08414 -0.03601 -0.02962 0.04731 0.17934 -0.07052 0.02510 0.11734 0.14005 -0.08679 -0.13883 0.05835 -0.11760 -0.00403 0.02041 0.04194 -0.01078 0.04539 0.07319 0.00547 0.15326 -0.11589 -0.00201 0.53856 0.90373 0.54967 0.17811 -0.19789 -0.00346 -0.02916 0.05403 -0.09840 0.13240 -0.01504 0.14169 0.35510 0.00221 -0.43622 -0.07937 0.41042 -0.00043 0.00487 -0.00365 0.00260 0.00497 -0.00572 0.00325 -0.00204 0.00035 0.00647 -0.00245 -0.00269 0.01471 0.00043 0.00001 -0.00007 0.00145 0.00024 -0.00016 0.00011 0.00043 0.00042 -0.00019 0.00017 0.00029 -0.00006 0.00008 -0.00008 -0.00264 -0.00378 0.00793 -0.01155 -0.01644 -0.00365 0.01485 0.00894 0.02896 0.00387 -0.06130 0.13931 0.01981 0.02612 -0.00621 -0.00064 -0.01445 -0.00698 -0.04457 0.00236 -0.00446 0.04764 0.00322 0.06707 0.01646 0.02472 -0.13144 -0.03860 0.13907 -0.03441 -0.84852 0.50059 0.10563 -0.06454 -0.18897 0.37820 1.57461 -0.25653 -0.34833 0.02811 -0.29817 0.02120 0.18510 0.16888 0.50385 -0.05644 0.12198 0.22624 -0.15637 -0.19717 -0.00947 0.20895 -0.08157 -0.24034 0.17902 0.00147 -0.03471 0.03845 0.35566 -0.09854 0.01786 0.06952 0.40895 -0.15486 -0.13562 0.52727 0.32745 -0.11410 0.01660 0.63086 -1.18740 0.13386 -0.03411 0.08040 -0.27873 -0.23350 0.27628 0.07874 -0.39157 0.29665 -0.01584 -0.88966 -1.35312 -0.88757 -0.50787 0.39249 0.09592 -0.21590 -0.09304 0.21777 0.16535 -0.01022 -0.07594 -0.00053 -0.04629 0.36286 0.00750 0.03211 -0.00916 -0.00539 0.01204 -0.01999 -0.01471 0.01681 -0.00185 0.00571 0.00525 -0.02199 0.00459 -0.07300 0.02850 -0.00408 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 H 1S 2S 12 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|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 0.74383 1.22403 0.97455 1.01034 1.08620 0.92910 1.79122 1.79415 1.80225 0.22822 0.22801 0.22801 0.77610 0.81357 0.90985 0.75214 0.79994 0.98628 1.15903 0.83136 0.80888 0.72179 0.88824 0.95381 1.26873 0.12352 0.17602 0.49856 1.15926 0.83129 0.83501 0.73875 1.02104 1.07543 0.97413 0.36920 0.33859 0.19366 1.17436 0.81406 0.75310 0.35638 0.90786 0.88263 0.80249 -0.08307 -0.32887 0.20071 1.17444 0.81408 0.77019 0.30804 0.84342 0.93160 0.78737 -0.09258 -0.23033 0.19040 1.17452 0.81384 0.74604 0.70824 0.82692 0.86128 0.83589 0.02898 -0.01829 0.25532 1.17442 0.81405 0.75419 0.54146 0.91058 0.93145 0.76154 0.05235 0.19073 0.25249 1.17427 0.81413 0.74217 0.52970 0.88967 0.93023 0.82885 0.08172 0.18149 0.25910 1.17431 0.81418 0.74436 0.51374 0.92637 0.89704 0.81392 0.18838 0.08238 0.28255 1.17419 0.81434 0.72299 0.72032 0.87848 0.92197 0.93045 0.15558 0.24190 0.23742 0.51614 0.25584 0.51066 0.24232 0.51416 0.25657 0.50691 0.25164 0.50691 0.25163 0.51201 0.26963 0.49627 0.19442 0.49827 0.20786 0.49829 0.20790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N C C C C C C C H H H H H H H H H -0.077806 -0.429951 -0.536361 0.520351 0.503373 -0.232741 -0.383252 -0.431323 -0.437226 -0.797641 0.228021 0.247022 0.229274 0.241450 0.241454 0.218362 0.309314 0.293873 0.293808 0.00000 -8.84935959e-01 6.74020205e-01 2.79110261e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2493 1.7132 0.0709 2.8283 -64.4161 -61.0272 -68.5100 1.2334 0.3954 0.5674 0.2350 3.6239 -3.8589 1.2334 0.3954 0.5674 -43.5388 41.6367 14.0824 -29.1910 43.2495 7.3709 -20.0918 14.3540 3.8096 0.1376 -2029.0691 -650.0916 -92.5654 -23.9306 -34.9320 87.6474 -19.0109 -21.2912 -29.6920 -421.0214 -317.9367 -141.0452 -13.2152 -2.5948 14.1707 0 -841.0846204 7.338E-9 3.44E-5 0.1746991,2.6942937,-2.8689928,0.9169911,0.2939726,0.4218551 C01 [X(C7H9Cl1N2)] -0.884936 0.6740202 0.027911 @ 0.000030468 -0.000020469 -0.000000164 0.000057511 0.000002054 -0.000036712 -0.000069562 -0.000052014 -0.000007213 0.000087478 -0.000013437 0.000004193 0.000056097 0.000036868 0.000024119 -0.000091047 0.000087113 0.000004855 -0.000018376 0.000019579 0.000004305 0.000037992 -0.000069126 -0.000015000 0.000001114 -0.000049486 -0.000004015 -0.000091701 -0.000023342 -0.000005140 -0.000014601 -0.000003613 -0.000000517 0.000005821 0.000015927 0.000009370 -0.000000499 0.000004562 -0.000007121 0.000007039 0.000009186 0.000002666 0.000006766 0.000008857 0.000003491 0.000008547 0.000003634 0.000002345 0.000012190 -0.000036945 0.000007158 -0.000008761 0.000036208 0.000001255 -0.000016476 0.000044445 0.000012124 147.54129999999998 AuxInfo=1/0/N:10,7,9,8,4,5,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19ClNNC3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s2;s1s4;s4;s5s6;s5s7;s4;s7;s8;s9;s10;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000292017 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H9ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 147.54129999999998 0 1 AuxInfo=1/0/N:10,7,9,8,4,5,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19ClNNC3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s2;s1s4;s4;s5s6;s5s7;s4;s7;s8;s9;s10;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18767.inp" -scrdir="/scratch/" chk=000292017-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 000292017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 14 12 12 12 12 12 12 12 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 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 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 (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| 0.000150 0.000057 0.010773 0.003623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.490518e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 567.3299628048 126 288 126 41 41 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.54129999999998 AuxInfo=1/0/N:10,7,9,8,4,5,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19ClNNC3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s2;s1s4;s4;s5s6;s5s7;s4;s7;s8;s9;s10;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.208094 0.000000 6.529341 1.401919 0.000000 2.808319 4.296068 5.234821 0.000000 4.110052 1.404107 2.484288 2.892183 0.000000 1.836317 3.716740 4.920925 1.417003 2.438148 0.000000 4.100087 3.750174 4.363676 1.418663 2.452750 2.394161 0.000000 2.771694 2.442156 3.760817 2.490249 1.425257 1.401902 2.809821 0.000000 4.626538 2.472385 2.954458 2.485706 1.422509 2.790643 1.410603 2.449236 0.000000 3.143521 5.810985 6.722098 1.514922 4.407096 2.576341 2.564501 3.882992 3.875041 0.000000 4.970035 4.633768 5.017969 2.163726 3.440411 3.391950 1.096762 3.906563 2.165733 2.753714 0.000000 2.873374 2.685508 4.087342 3.470394 2.195418 2.170463 3.904806 1.095211 3.449833 4.746764 5.001568 0.000000 5.720932 2.726243 2.645907 3.467083 2.186722 3.884944 2.175010 3.446103 1.094406 4.739290 2.488487 4.364583 0.000000 3.060392 6.299366 7.275887 2.178688 4.922152 2.913637 3.297816 4.246667 4.525901 1.105841 3.523581 4.993391 5.416980 0.000000 3.047719 6.301140 7.279255 2.178913 4.923547 2.908775 3.303054 4.243987 4.530438 1.105752 3.531585 4.988690 5.423220 1.773520 0.000000 4.242078 6.286780 7.015815 2.165380 4.902803 3.476485 2.657766 4.655513 4.067390 1.103300 2.383808 5.614119 4.735068 1.789342 1.789309 0.000000 5.243865 1.018888 2.058104 4.872536 2.105756 4.027329 4.556644 2.634336 3.387045 6.367332 5.514117 2.440448 3.739147 6.777261 6.778135 6.965915 0.000000 6.892246 2.049556 1.026647 5.401709 2.869292 5.233225 4.422608 4.182333 3.059939 6.841593 4.958738 4.600992 2.574624 7.524994 7.323109 7.046015 2.741436 0.000000 6.893200 2.049664 1.026636 5.400060 2.868663 5.233120 4.419824 4.183032 3.057054 6.839363 4.955116 4.603066 2.570058 7.316267 7.525984 7.044749 2.741632 1.722671 0.000000 C7H9ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.54129999999998 AuxInfo=1/0/N:10,7,9,8,4,5,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19ClNNC3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s2;s1s4;s4;s5s6;s5s7;s4;s7;s8;s9;s10;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 2.1487757 0.6653780 0.5112225 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= 3403 NPrTT= 16889 LenC2= 3195 LenP2D= 11137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.35D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -840.891184451846 -840.936865643636 -0.045681191790 -841.067127716021 -0.130262072385 -841.063833307951 0.003294408069 -841.082836890273 -0.019003582322 -841.084482028911 -0.001645138638 -841.084520332277 -0.000038303366 -841.084527931117 -0.000007598840 -841.084528396759 -0.000000465642 -841.084642485834 -0.000114089075 -841.084642598383 -0.000000112549 -841.084642546970 0.000000051413 -841.084642643099 -0.000000096129 -841.084642648002 -0.000000004903 -841.084642648134 -0.000000000131 -841.084642648142 -0.000000000009 -841.084642648142 0.000000000000 -841.084642648 17 8.378527221386e+02 -3.114380137691e+03 8.681128100993e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33056737. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 3.00D+02 1.14D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 6.93D+01 1.76D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 4.04D-01 1.07D-01. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 1.48D-04 1.58D-03. 40 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 1.72D-08 1.39D-05. 6 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 2.23D-12 1.81D-07. 2 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 8.39D-16 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 276 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.518 -0.878 104.872 0.021 -0.007 49.064 268.393 -3.740 208.611 0.027 -0.030 72.770 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.500S 2018-04-10T12:14:02.000+02:00 -100.69395 -14.04068 -14.02269 -9.95868 -9.95404 -9.91475 -9.90978 -9.90891 -9.90372 -9.88927 -9.17301 -6.99853 -6.98522 -6.98480 -0.91104 -0.80316 -0.76148 -0.73115 -0.68132 -0.66432 -0.61278 -0.55587 -0.53407 -0.48304 -0.47611 -0.47097 -0.42216 -0.41213 -0.38859 -0.37782 -0.37318 -0.34120 -0.33630 -0.32455 -0.30777 -0.29426 -0.26095 -0.25519 -0.21643 -0.21490 -0.17463 -0.04014 -0.02013 -0.00922 0.04429 0.07080 0.09980 0.10979 0.11689 0.13059 0.13606 0.14747 0.15382 0.16274 0.17702 0.18459 0.19909 0.23204 0.24692 0.25216 0.25769 0.29117 0.29662 0.30680 0.33314 0.33840 0.35150 0.36492 0.37672 0.37698 0.37924 0.40057 0.40730 0.42057 0.43254 0.43976 0.44833 0.46489 0.48960 0.50200 0.52330 0.54756 0.56831 0.58092 0.61271 0.62582 0.63296 0.67893 0.70460 0.70723 0.73366 0.76301 0.82638 0.85096 0.90201 0.91106 0.93491 0.93537 0.94733 0.97904 1.01081 1.05443 1.07221 1.08729 1.11575 1.12402 1.17813 1.27396 1.28804 1.32033 1.42743 1.48266 5.88672 5.92276 5.93854 8.83054 22.27220 22.53500 22.57754 22.62144 22.66922 22.69160 22.78259 31.39812 31.50379 217.73397 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N C C C C C C C H H H H H H H H H -0.077803 -0.429839 -0.536392 0.520383 0.503369 -0.232758 -0.383336 -0.431322 -0.437263 -0.797662 0.228047 0.247031 0.229268 0.241458 0.241461 0.218367 0.309305 0.293879 0.293808 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl N N C C C C C C C -0.077803 -0.120534 0.051294 0.520383 0.503369 -0.232758 -0.155288 -0.184291 -0.207995 -0.096376 0.00000 -9.37664246e-01 5.98969012e-01 2.55789680e-04 1.48517911e+02 -8.78298516e-01 1.04872312e+02 2.13597826e-02 -6.98215643e-03 4.90639384e+01 -8.4484 -0.0015 -0.0009 0.0011 4.6710 7.2765 58.2999 117.1068 131.7275 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.2757 117.0933 131.7271 177.1656 181.3753 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