Gaussian 09 GINC-KIMIK2033 CBGUSER 000247446 EM64L-G09RevD.01 26-Jan-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 173.5587 0 1 AuxInfo=1/0/N:9,11,12,5,7,8,6,10,1,4,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.3,10.1,12.2/rA:20ClN2NN1C3C3C3C3CC3CC2HHHHHHHH/rB:;;;;s3s5;s2s6;s5;s5;s1s2s8;s7;s4s8;s9;s9;s9;s11;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27098.inp" -scrdir="/scratch/" chk=000247446.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 000247446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 2 2 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 2 3 3 3 4 5 5 5 6 7 8 8 9 9 9 11 11 11 10 7 10 6 19 20 12 6 8 9 7 11 10 12 13 14 15 16 17 18 1.7159 1.3583 1.3499 1.4218 1.0134 1.0132 1.1567 1.4189 1.4111 1.4897 1.4292 1.4917 1.4127 1.4271 1.1035 1.1014 1.1001 1.0983 1.1063 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 19 6 6 8 3 3 5 2 2 6 5 5 10 5 5 5 13 13 14 1 1 2 7 7 7 16 16 17 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 19 20 20 8 9 9 5 7 7 6 11 11 10 12 12 13 14 15 14 15 15 2 8 8 16 17 18 17 18 18 118.7252 114.4024 114.5744 110.13 118.3752 120.579 121.0454 120.7284 119.965 119.0242 121.7994 116.0433 122.157 118.5412 121.7262 119.7326 111.1805 113.4732 111.8672 105.8684 107.9311 106.1309 117.2038 119.2679 123.5283 112.0484 111.3898 111.3506 106.5533 108.7083 106.5142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 4 4 12 12 8 8 14 14 -1 -2 179.7156 estimate D2E/DX2|estimate D2E/DX2 179.9024 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 10 10 7 7 19 19 20 20 8 8 9 9 6 6 9 9 6 6 6 8 8 8 3 3 5 5 2 2 2 6 6 6 5 5 12 12 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 7 7 10 10 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 11 11 11 11 11 11 10 10 10 10 6 11 1 8 5 7 5 7 3 7 3 7 10 12 10 12 13 14 15 13 14 15 2 11 2 11 16 17 18 16 17 18 1 2 1 2 0.307 -179.5139 -179.7622 0.1987 157.9561 -28.2075 29.4196 -156.7439 174.8231 0.9295 -4.9752 -178.8688 -0.4594 179.5882 179.338 -0.6144 57.0471 176.2536 -63.7025 -122.7459 -3.5393 116.5046 -174.8202 4.9898 -0.879 178.9311 -116.9031 2.3563 121.0997 63.2766 -177.464 -58.7206 179.8435 -0.1167 -0.2032 179.8367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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= 3991 LenP2D= 13868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.14D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00505 0.00819 0.00883 0.01376 0.01431 0.01492 0.01797 0.01910 0.01930 0.02059 0.02195 0.02919 0.07150 0.07186 0.07239 0.07452 0.07757 0.09069 0.15680 0.15953 0.15968 0.16003 0.16012 0.16015 0.16038 0.16089 0.19591 0.24988 0.25000 0.25003 0.25031 0.25064 0.25443 0.25666 0.26940 0.32981 0.33114 0.33313 0.33463 0.33532 0.33586 0.33699 0.33897 0.39551 0.41033 0.41277 0.42134 0.43118 0.43792 0.45424 0.48835 0.52166 0.52583 1.23287 RFO step: Lambda=-5.86527212D-07. 1 2 3 0.00176886 0.00000337 0.00000000 0.00001192 0.00001148 0.00001148 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 3.45092 2.57521 2.51583 2.63028 1.91857 1.91874 2.26020 2.70242 2.69613 2.85753 2.70976 2.85350 2.68998 2.71331 2.09451 2.08020 2.09452 2.09500 2.07833 2.09508 2.09193 2.10556 2.11521 2.06241 2.06083 2.09433 2.12802 2.10395 2.09925 2.07998 2.11433 2.05264 2.11621 2.05950 2.10277 2.12092 1.93991 1.95097 1.93961 1.87596 1.87780 1.87619 2.04434 2.07904 2.15980 1.95004 1.90484 1.95055 1.88881 1.87912 1.88850 3.11952 3.14193 0.00007 3.14084 -3.14128 0.00066 -3.13711 0.00543 -0.00042 -3.14107 -3.13944 0.00122 0.00120 -3.14132 -0.00055 3.14148 -3.14118 0.00085 1.03394 3.13008 -1.05688 -2.10863 -0.01250 2.08373 3.13965 -0.00109 -0.00101 3.14143 -2.08351 0.00466 2.09277 1.05726 -3.13776 -1.04964 3.14154 -0.00041 -0.00050 3.14075 -0.00017 -0.00007 0.00016 -0.00012 -0.00008 -0.00008 0.00042 -0.00001 0.00002 0.00003 0.00003 0.00007 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00007 -0.00003 0.00000 0.00000 0.00001 0.00005 -0.00005 0.00000 0.00007 -0.00003 -0.00004 -0.00003 -0.00004 -0.00001 0.00005 0.00001 0.00003 -0.00004 0.00009 -0.00005 -0.00001 -0.00004 -0.00003 0.00003 0.00000 0.00005 -0.00008 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00077 -0.00005 0.00045 0.00032 0.00027 0.00029 0.00064 -0.00012 0.00010 0.00013 -0.00008 0.00025 0.00007 0.00021 0.00004 0.00000 0.00009 0.00015 -0.00007 0.00006 -0.00009 -0.00008 -0.00010 -0.00001 -0.00028 0.00018 0.00011 -0.00009 -0.00007 0.00015 0.00016 -0.00004 -0.00012 0.00037 -0.00006 -0.00031 -0.00010 -0.00019 -0.00017 0.00034 -0.00019 0.00034 -0.00015 0.00046 -0.00031 0.00003 -0.00022 -0.00014 0.00026 -0.00030 0.00040 -0.00051 -0.00044 0.00003 -0.00014 -0.00031 0.00000 -0.00235 -0.00253 0.00114 0.00096 -0.00018 0.00000 -0.00001 0.00018 0.00003 0.00000 -0.00015 -0.00018 0.00113 0.00137 0.00156 0.00131 0.00155 0.00174 0.00015 0.00032 -0.00003 0.00014 -0.00077 -0.00057 -0.00031 -0.00094 -0.00074 -0.00048 0.00028 -0.00004 0.00031 -0.00001 -0.00047 -0.00014 0.00021 -0.00045 -0.00036 -0.00036 -0.00002 0.00001 -0.00004 0.00002 0.00015 0.00008 -0.00009 -0.00002 -0.00003 -0.00009 -0.00003 -0.00004 -0.00003 -0.00003 -0.00011 -0.00003 -0.00008 0.00011 -0.00009 0.00025 -0.00016 0.00005 0.00003 -0.00008 0.00017 -0.00025 0.00008 0.00020 -0.00014 -0.00007 -0.00017 -0.00008 0.00000 0.00017 0.00007 0.00002 -0.00012 0.00021 -0.00009 -0.00012 -0.00008 -0.00012 0.00006 0.00007 0.00020 -0.00034 0.00002 -0.00009 0.00090 0.00058 -0.00051 -0.00070 -0.00071 -0.00079 -0.00081 -0.00062 -0.00061 -0.00053 -0.00052 0.00006 -0.00020 -0.00004 -0.00030 0.00299 0.00304 0.00301 0.00309 0.00313 0.00310 0.00066 -0.00037 0.00065 -0.00038 -0.00166 -0.00171 -0.00159 -0.00066 -0.00071 -0.00059 -0.00059 0.00053 -0.00032 0.00079 -0.00124 -0.00020 0.00066 -0.00012 -0.00008 -0.00007 0.00062 -0.00012 0.00007 0.00015 0.00006 0.00033 -0.00002 0.00020 0.00001 -0.00009 0.00006 0.00011 -0.00010 0.00002 -0.00020 -0.00004 -0.00011 0.00017 -0.00038 0.00043 -0.00006 -0.00004 -0.00003 0.00007 0.00033 -0.00029 -0.00004 0.00058 -0.00019 -0.00038 -0.00027 -0.00028 -0.00017 0.00052 -0.00012 0.00036 -0.00027 0.00067 -0.00040 -0.00009 -0.00029 -0.00025 0.00031 -0.00022 0.00059 -0.00084 -0.00042 -0.00006 0.00077 0.00027 -0.00051 -0.00304 -0.00324 0.00035 0.00015 -0.00080 -0.00061 -0.00054 -0.00034 0.00009 -0.00020 -0.00018 -0.00047 0.00413 0.00441 0.00457 0.00440 0.00469 0.00484 0.00081 -0.00004 0.00062 -0.00024 -0.00242 -0.00228 -0.00189 -0.00160 -0.00145 -0.00107 -0.00030 0.00049 -0.00001 0.00078 3.44968 2.57502 2.51650 2.63015 1.91848 1.91867 2.26082 2.70230 2.69620 2.85768 2.70983 2.85384 2.68996 2.71351 2.09453 2.08011 2.09459 2.09510 2.07823 2.09510 2.09173 2.10552 2.11509 2.06257 2.06046 2.09476 2.12796 2.10391 2.09922 2.08005 2.11466 2.05236 2.11617 2.06007 2.10258 2.12053 1.93965 1.95070 1.93944 1.87647 1.87768 1.87656 2.04407 2.07971 2.15940 1.94995 1.90455 1.95030 1.88912 1.87889 1.88910 3.11868 3.14152 0.00001 -3.14158 -3.14101 0.00015 -3.14015 0.00219 -0.00008 -3.14092 -3.14025 0.00061 0.00067 3.14152 -0.00046 3.14128 -3.14136 0.00038 1.03807 3.13449 -1.05231 -2.10423 -0.00781 2.08857 3.14047 -0.00113 -0.00039 3.14119 -2.08594 0.00237 2.09087 1.05566 -3.13921 -1.05071 3.14124 0.00009 -0.00051 3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000416 0.000061 0.008536 0.001769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.083726e-06 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 2 3 3 3 4 5 5 5 6 7 8 8 9 9 9 11 11 11 10 7 10 6 19 20 12 6 8 9 7 11 10 12 13 14 15 16 17 18 1.8262 1.3627 1.3313 1.3919 1.0153 1.0154 1.196 1.4301 1.4267 1.5121 1.4339 1.51 1.4235 1.4358 1.1084 1.1008 1.1084 1.1086 1.0998 1.1087 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 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 7 6 6 19 6 6 8 3 3 5 2 2 6 5 5 10 5 5 5 13 13 14 1 1 2 7 7 7 16 16 17 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 19 20 20 8 9 9 5 7 7 6 11 11 10 12 12 13 14 15 14 15 15 2 8 8 16 17 18 17 18 18 119.8586 120.6398 121.1924 118.1672 118.077 119.9963 121.9267 120.5475 120.2783 119.1741 121.1422 117.6077 121.25 118.0004 120.48 121.5195 111.1488 111.7826 111.1315 107.4844 107.5899 107.498 117.1321 119.1203 123.7475 111.7289 109.1394 111.7581 108.2206 107.6654 108.2033 -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 = 0.0001|-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 = 0.0001|-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 A32 4 12 8 14 -1 178.7353 -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 10 10 7 7 19 19 20 20 8 8 9 9 6 6 9 9 6 6 6 8 8 8 3 3 5 5 2 2 2 6 6 6 5 5 12 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 7 7 10 10 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 11 11 11 11 11 11 10 10 10 6 11 1 8 5 7 5 7 3 7 3 7 10 12 10 12 13 14 15 13 14 15 2 11 2 11 16 17 18 16 17 18 1 2 1 0.0037 -180.0432 -179.9819 0.0378 -179.7431 0.3109 -0.0242 -179.9702 -179.8768 0.0698 0.069 180.0157 -0.0316 179.9934 -179.9764 0.0487 59.2406 179.3403 -60.5546 -120.8157 -0.716 119.389 179.8889 -0.0624 -0.0579 179.9908 -119.3766 0.2668 119.9068 60.5764 -179.7803 -60.1402 179.9968 -0.0232 -0.0285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 173.5587 AuxInfo=1/0/N:9,11,12,5,7,8,6,10,1,4,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.3,10.1,12.2/rA:20ClN2NN1C3C3C3C3CC3CC2HHHHHHHH/rB:;;;;s3s5;s2s6;s5;s5;s1s2s8;s7;s4s8;s9;s9;s9;s11;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.623847 0.000000 5.893463 3.719392 0.000000 3.615424 4.816324 5.992547 0.000000 4.006033 2.834780 2.469117 3.533809 0.000000 4.476167 2.435893 1.421803 4.870822 1.418920 0.000000 3.892528 1.358289 2.468633 5.364516 2.454359 1.429229 0.000000 2.703742 2.434029 3.739977 2.583824 1.411062 2.430531 2.783035 0.000000 5.228028 4.324412 2.905924 3.652109 1.489694 2.526493 3.827499 2.525552 0.000000 1.715933 1.349913 4.178330 3.508064 2.427244 2.760378 2.330166 1.412660 3.805714 0.000000 5.030320 2.418563 2.935515 6.852458 3.839935 2.556850 1.491737 4.273437 5.082959 3.668389 0.000000 2.970561 3.715584 4.945726 1.156689 2.479069 3.755685 4.208401 1.427144 2.930498 2.456033 5.697199 0.000000 5.920009 4.827331 2.817875 4.395560 2.150513 2.827872 4.171710 3.272598 1.103475 4.454972 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 0.74383 1.22402 0.97476 1.00906 1.09684 0.90108 1.79455 1.79228 1.80183 0.22721 0.22749 0.22733 0.82729 0.79802 0.91238 0.73548 0.69587 0.93916 1.15973 0.83032 0.88677 0.73297 0.94080 1.14545 0.85319 -0.15140 0.25604 0.27756 1.15924 0.83109 0.83126 0.80976 0.96300 0.96424 1.17748 0.16698 0.16799 0.54452 1.16036 0.82964 0.94640 0.75223 1.08253 0.82863 0.82924 0.14840 0.19517 0.21325 1.17433 0.81389 0.75613 0.35796 0.91040 0.91382 0.77577 -0.11328 -0.08368 0.21172 1.17434 0.81390 0.75523 0.42244 0.88790 0.88573 0.81097 -0.02202 -0.01671 0.19587 1.17436 0.81401 0.76565 0.32843 0.90464 0.88435 0.78305 -0.06003 0.11245 0.22327 1.17423 0.81392 0.74923 0.39075 0.87807 0.92268 0.85797 -0.05667 -0.27223 0.21408 1.17413 0.81430 0.71941 0.74058 0.95051 0.87914 0.92980 0.27419 0.14758 0.20450 1.17427 0.81395 0.74714 0.67179 0.87229 0.87414 0.84976 0.14311 0.13355 0.24514 1.17415 0.81430 0.72360 0.72156 0.88291 0.94608 0.92451 0.14825 0.28312 0.19333 1.17451 0.81350 0.77910 0.31043 0.95945 0.80822 0.80748 0.15636 0.25375 0.20352 0.50587 0.24140 0.50757 0.21531 0.50908 0.25467 0.51044 0.26284 0.50314 0.21889 0.50736 0.25047 0.50340 0.18891 0.50422 0.19073 6.1668 3.9978 0.9920 7.4159 -81.7750 -73.9947 -77.8375 4.5806 3.4714 2.6217 -3.9059 3.8744 0.0315 4.5806 3.4714 2.6217 121.1206 74.6414 0.1930 11.9057 6.2824 7.9582 2.5327 11.8832 4.8105 7.7151 -1947.9518 -1233.2523 -94.9310 -10.8594 44.5882 -44.9748 25.5007 16.9439 14.2173 -482.4537 -319.1180 -230.6570 23.0877 19.5496 -30.4188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.5587 AuxInfo=1/0/N:9,11,12,5,7,8,6,10,1,4,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.3,10.1,12.2/rA:20ClN2NN1C3C3C3C3CC3CC2HHHHHHHH/rB:;;;;s3s5;s2s6;s5;s5;s1s2s8;s7;s4s8;s9;s9;s9;s11;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.706420 0.000000 5.984552 3.698317 0.000000 3.764232 4.880098 6.003817 0.000000 4.128380 2.837004 2.450660 3.564472 0.000000 4.593996 2.436071 1.391883 4.918767 1.430059 0.000000 3.994969 1.362743 2.450752 5.431689 2.469915 1.433944 0.000000 2.809120 2.429874 3.732273 2.631710 1.426732 2.449736 2.800569 0.000000 5.377591 4.349038 2.895597 3.676512 1.512140 2.548301 3.858167 2.569817 0.000000 1.826151 1.331322 4.159185 3.596242 2.443110 2.768096 2.331518 1.423474 3.851242 0.000000 5.146357 2.458533 2.920439 6.940042 3.865636 2.565714 1.510009 4.309844 5.113997 3.693346 0.000000 3.085222 3.731363 4.934233 1.196048 2.485022 3.774120 4.235649 1.435821 2.955064 2.494969 5.744150 0.000000 6.057522 4.855684 2.873720 4.393142 2.173575 2.862509 4.213483 3.305712 1.108369 4.493253 5.320609 3.724260 0.000000 5.343272 4.874816 3.983207 2.889157 2.175707 3.472307 4.645195 2.681817 1.100795 4.096306 6.009670 2.485138 1.781396 0.000000 6.047398 4.855393 2.890046 4.376193 2.173362 2.871103 4.219266 3.297356 1.108375 4.487286 5.330129 3.709798 1.788708 1.781555 0.000000 5.842863 3.201788 2.929616 7.441431 4.243558 2.902007 2.179147 4.842307 5.346101 4.357881 1.108625 6.257546 5.613393 6.297081 5.331792 0.000000 4.969102 2.507794 3.996928 7.333297 4.609623 3.459098 2.139788 4.760950 5.974962 3.838775 1.099805 6.155198 6.242283 6.784967 6.250753 1.789161 0.000000 5.847759 3.205256 2.925097 7.442347 4.242092 2.899600 2.179544 4.843371 5.343284 4.361050 1.108668 6.258616 5.318936 6.291611 5.622476 1.790014 1.789000 0.000000 6.529512 4.013434 1.015262 6.937549 3.373515 2.099634 2.657462 4.546688 3.910252 4.736263 2.553624 5.831145 3.825068 4.998408 3.843817 2.389516 3.649055 2.380799 0.000000 6.597934 4.533509 1.015355 6.032641 2.669378 2.105272 3.378249 4.081137 2.536734 4.785520 3.934983 5.079453 2.337917 3.626326 2.357817 3.882160 5.012127 3.877518 1.742102 0.000000 1.0962673 0.6954660 0.4278440 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= 141 141 141 141 141 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 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= 3977 LenP2D= 13798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.44D-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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -933.020765193367 -933.007407400557 0.013357792810 -933.148596011141 -0.141188610584 -933.167843815121 -0.019247803980 -933.227144187236 -0.059300372116 -933.233469989671 -0.006325802435 -933.233857864699 -0.000387875028 -933.233902466191 -0.000044601492 -933.233911276307 -0.000008810116 -933.233797711607 0.000113564700 -933.233797229584 0.000000482023 -933.233797914637 -0.000000685053 -933.233798006121 -0.000000091484 -933.233798025294 -0.000000019173 -933.233798027285 -0.000000001991 -933.233798027397 -0.000000000112 -933.233798027405 -0.000000000009 -933.233798027408 -0.000000000002 -933.233798027 18 9.301400057734e+02 -3.673966597671e+03 1.070549627516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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. 2.42620097e+00 1.57284625e+00 3.90268491e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.029982683 -0.036223392 0.000942351 -0.009831849 0.001770204 0.000348791 -0.010191249 -0.009268188 0.012310899 -0.086480352 0.018116987 0.000906787 0.002375580 0.001066367 0.000394386 0.008423807 0.002045160 -0.007605601 -0.004971340 -0.001958857 0.000788655 -0.000403908 -0.004230944 0.000528839 -0.006020288 0.012387224 -0.004543747 0.033121554 0.018742355 -0.000414913 0.009521574 -0.008554783 -0.004076661 0.079095804 -0.013382708 -0.000931117 0.003320899 0.001559315 -0.001051262 -0.000574157 -0.003314771 0.000948333 0.003348782 0.003066382 0.003866026 0.004557400 0.004106462 0.004387084 -0.004928805 0.003621814 0.000842661 0.003260202 0.003862459 -0.001889053 0.010639386 -0.004860614 -0.003071403 -0.004280356 0.011449528 -0.002681057 0.086480352 0.017987622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.247401092553 -933.247420250870 -0.000019158318 -933.247420000490 0.000000250381 -933.247420554895 -0.000000554405 -933.247420616458 -0.000000061564 -933.247420636171 -0.000000019713 -933.247420637239 -0.000000001068 -933.247420637331 -0.000000000092 -933.247420637330 0.000000000000 -933.247420637324 0.000000000006 -933.247420637 10 9.295929453020e+02 -3.654288109205e+03 1.061122044707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701433 -14.039810 -14.022341 -14.021533 -10.000620 -9.981233 -9.969833 -9.969096 -9.958523 -9.956880 -9.923591 -9.913625 -9.180327 -7.006229 -6.992551 -6.991746 -0.908274 -0.868143 -0.843508 -0.783310 -0.769644 -0.711551 -0.686886 -0.659332 -0.591011 -0.567886 -0.533016 -0.522803 -0.464348 -0.445552 -0.433142 -0.424033 -0.398628 -0.389128 -0.377501 -0.372129 -0.356681 -0.350091 -0.333540 -0.322868 -0.308695 -0.306924 -0.274038 -0.266919 -0.253042 -0.232244 -0.202525 -0.093083 -0.059603 -0.026942 -0.011920 0.019459 0.027929 0.057595 0.090619 0.095247 0.103508 0.108643 0.120117 0.137835 0.153811 0.159922 0.161259 0.171636 0.174499 0.206004 0.221248 0.235235 0.243143 0.251594 0.266987 0.270021 0.279782 0.297291 0.306795 0.317542 0.317804 0.327450 0.347367 0.354712 0.373106 0.377051 0.387122 0.392090 0.407030 0.407611 0.413084 0.433137 0.454582 0.471911 0.493681 0.498863 0.525366 0.525816 0.561408 0.574306 0.616441 0.623965 0.651302 0.675138 0.689733 0.695440 0.733146 0.763108 0.776900 0.797890 0.800508 0.847180 0.867440 0.914878 0.934830 0.955819 1.006559 1.016359 1.031026 1.050457 1.060861 1.078512 1.086816 1.132330 1.133598 1.172499 1.207658 1.267755 1.300168 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1.969210 2.480149 1.694354 1.710315 2.573056 1.854831 3.449603 3.435632 2.057382 2.120818 2.315958 2.302214 2.521127 2.612523 2.782024 2.447436 2.585099 2.500471 2.638721 4.031282 3.013343 3.068383 2.946737 3.090429 2.793144 2.899972 2.526727 2.541339 3.080308 3.029032 2.920018 3.038023 2.870231 3.394523 2.831766 2.959564 2.629648 3.761783 3.723091 4.073923 16.517044 16.562247 16.528824 34.881696 57.413474 57.417459 57.410881 57.407080 57.392759 57.394024 57.389467 57.386535 80.069739 80.059878 80.068244 561.974015 9.295929453020D+02 PT1006S 2018-01-26T03:54:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N N N C C C C C C C C H H H H H H H H 0.071517 0.068586 -0.615564 0.014126 0.282939 0.092346 0.069810 0.327962 -0.834132 -0.525141 -0.811817 -0.266324 0.252732 0.277123 0.236247 0.226727 0.277964 0.242163 0.307689 0.305047 0.00000 -9.98123 -9.96983 -9.96910 -9.95852 -9.95688 -9.92359 -9.91363 -9.18033 -7.00623 -6.99255 -6.99175 -0.90827 -0.86814 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-0.68845 1.42404 0.93710 -0.20930 -1.89377 0.33706 0.21373 -0.02310 -0.02098 0.06128 0.17353 -0.58663 -0.22321 0.62438 -0.47579 -0.52362 0.60837 0.00204 0.60771 0.60717 -0.60293 0.00005 0.00373 -0.02464 -0.02517 -0.04293 0.00318 -0.01374 -0.02591 -0.00989 -0.02832 0.03553 -0.00865 -0.03755 -0.00093 -0.03063 -0.00498 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 0.74385 1.22399 0.97502 1.00956 1.09589 0.90932 1.79403 1.79100 1.80210 0.22781 0.22816 0.22771 0.81387 0.77458 0.91101 0.77727 0.72767 0.96502 1.15967 0.83039 0.88250 0.72243 0.95099 1.14823 0.85665 -0.16537 0.25488 0.27936 1.15901 0.83141 0.80916 0.76972 0.97129 0.97139 1.21609 0.20030 0.19866 0.56608 1.16045 0.82960 0.95331 0.77553 1.05084 0.82435 0.82365 0.15775 0.21217 0.22825 1.17436 0.81391 0.75342 0.38956 0.90004 0.90250 0.77999 -0.08947 -0.08518 0.22192 1.17435 0.81393 0.75756 0.39419 0.88860 0.88887 0.80441 -0.05611 -0.05162 0.18677 1.17436 0.81404 0.76191 0.34204 0.89578 0.87501 0.79605 -0.05939 0.12265 0.22741 1.17427 0.81395 0.74919 0.41050 0.87386 0.91524 0.85155 -0.07282 -0.29711 0.22006 1.17416 0.81430 0.71893 0.74879 0.95030 0.86730 0.92446 0.27468 0.14671 0.19661 1.17435 0.81401 0.73745 0.72283 0.85819 0.84082 0.84686 0.14960 0.12097 0.23854 1.17418 0.81431 0.72284 0.72972 0.87378 0.94737 0.91829 0.14792 0.28242 0.19048 1.17457 0.81356 0.78243 0.34527 0.94430 0.79464 0.79284 0.13986 0.25839 0.20852 0.50531 0.25860 0.50714 0.21650 0.50514 0.25731 0.50573 0.26520 0.50530 0.21713 0.50580 0.26588 0.49363 0.17232 0.49402 0.17231 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N N N C C C C C C C C H H H H H H H H 0.002144 0.080291 -0.693129 -0.015898 0.238949 0.199049 0.050144 0.361307 -0.816240 -0.503609 -0.801320 -0.254366 0.236094 0.276361 0.237549 0.229066 0.277572 0.228321 0.334048 0.333669 0.00000 2.78347208e+00 1.86862731e+00 -5.27797343e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0749 4.7496 -0.0134 8.5213 -80.7612 -74.0654 -78.3572 5.5121 -0.0166 -0.0028 -3.0332 3.6625 -0.6293 5.5121 -0.0166 -0.0028 134.7764 86.3492 -0.3235 20.2804 13.1067 -0.2891 4.4755 13.9120 -0.1844 -0.0437 -1968.8220 -1283.7257 -94.0451 1.9684 0.7747 -44.5821 1.0684 0.9258 1.1315 -494.0069 -326.9480 -240.9933 0.0517 0.1503 -32.7866 0 -933.2474206 6.436E-9 1.094E-4 -2.2551328,2.7229937,-0.467861,4.0981088,-0.0123502,-0.0021089 C01 [X(C8H8Cl1N3)] 2.7834721 1.8686273 -0.005278 @ 0.000135915 0.000100135 0.000005542 0.000235782 -0.000029002 -0.000009361 0.000001540 -0.000008896 -0.000075416 -0.000396183 0.000132926 0.000017746 0.000037678 0.000057011 0.000018234 0.000066919 0.000081757 0.000068019 -0.000151298 -0.000021397 0.000022199 0.000159581 -0.000009730 -0.000031903 -0.000110893 0.000088221 -0.000020838 -0.000390859 -0.000060158 -0.000028990 0.000106356 -0.000121076 -0.000040484 0.000355725 -0.000149731 -0.000025736 0.000013319 -0.000025770 -0.000005576 0.000019569 -0.000038850 0.000038856 0.000045880 0.000003864 -0.000006704 0.000007328 0.000032095 0.000002221 -0.000041161 0.000019113 0.000024341 -0.000014791 0.000029180 0.000004934 -0.000080700 0.000002075 0.000035063 0.000000296 -0.000081767 0.000007853 173.5587 AuxInfo=1/0/N:9,11,12,5,7,8,6,10,1,4,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.3,10.1,12.2/rA:20ClN2NN1C3C3C3C3CC3CC2HHHHHHHH/rB:;;;;s3s5;s2s6;s5;s5;s1s2s8;s7;s4s8;s9;s9;s9;s11;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000247446 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.5587 0 1 AuxInfo=1/0/N:9,11,12,5,7,8,6,10,1,4,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.3,10.1,12.2/rA:20ClN2NN1C3C3C3C3CC3CC2HHHHHHHH/rB:;;;;s3s5;s2s6;s5;s5;s1s2s8;s7;s4s8;s9;s9;s9;s11;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27653.inp" -scrdir="/scratch/" chk=000247446-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 000247446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 2 2 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| 0.000380 0.000102 0.023806 0.005572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.832811e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.3256895038 144 332 144 47 47 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 0 173.5587 AuxInfo=1/0/N:9,11,12,5,7,8,6,10,1,4,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.3,10.1,12.2/rA:20ClN2NN1C3C3C3C3CC3CC2HHHHHHHH/rB:;;;;s3s5;s2s6;s5;s5;s1s2s8;s7;s4s8;s9;s9;s9;s11;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.706421 0.000000 5.984552 3.698317 0.000000 3.764233 4.880098 6.003818 0.000000 4.128380 2.837004 2.450660 3.564472 0.000000 4.593996 2.436070 1.391883 4.918768 1.430059 0.000000 3.994970 1.362743 2.450751 5.431689 2.469915 1.433943 0.000000 2.809120 2.429875 3.732274 2.631710 1.426732 2.449737 2.800569 0.000000 5.377591 4.349038 2.895596 3.676512 1.512139 2.548301 3.858167 2.569817 0.000000 1.826151 1.331323 4.159186 3.596242 2.443110 2.768095 2.331519 1.423475 3.851241 0.000000 5.146357 2.458532 2.920439 6.940042 3.865636 2.565713 1.510008 4.309844 5.113996 3.693346 0.000000 3.085222 3.731363 4.934233 1.196049 2.485022 3.774120 4.235649 1.435820 2.955064 2.494968 5.744149 0.000000 6.057523 4.855684 2.873721 4.393143 2.173575 2.862509 4.213483 3.305712 1.108369 4.493253 5.320609 3.724260 0.000000 5.343273 4.874817 3.983208 2.889157 2.175708 3.472307 4.645196 2.681817 1.100796 4.096306 6.009670 2.485138 1.781396 0.000000 6.047399 4.855393 2.890047 4.376193 2.173362 2.871104 4.219267 3.297356 1.108374 4.487286 5.330129 3.709798 1.788708 1.781555 0.000000 5.842863 3.201788 2.929616 7.441431 4.243558 2.902007 2.179147 4.842308 5.346101 4.357881 1.108625 6.257546 5.613393 6.297082 5.331793 0.000000 4.969102 2.507794 3.996927 7.333297 4.609623 3.459097 2.139787 4.760950 5.974961 3.838775 1.099805 6.155198 6.242283 6.784968 6.250753 1.789161 0.000000 5.847759 3.205256 2.925096 7.442347 4.242092 2.899600 2.179543 4.843371 5.343284 4.361050 1.108668 6.258616 5.318936 6.291612 5.622476 1.790014 1.789000 0.000000 6.529512 4.013433 1.015262 6.937549 3.373515 2.099634 2.657462 4.546688 3.910252 4.736263 2.553624 5.831144 3.825068 4.998408 3.843817 2.389517 3.649055 2.380799 0.000000 6.597935 4.533509 1.015354 6.032641 2.669378 2.105272 3.378249 4.081138 2.536734 4.785520 3.934982 5.079453 2.337918 3.626327 2.357818 3.882160 5.012127 3.877518 1.742102 0.000000 C8H8ClN3 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 0 173.5587 AuxInfo=1/0/N:9,11,12,5,7,8,6,10,1,4,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.3,10.1,12.2/rA:20ClN2NN1C3C3C3C3CC3CC2HHHHHHHH/rB:;;;;s3s5;s2s6;s5;s5;s1s2s8;s7;s4s8;s9;s9;s9;s11;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 1.0962673 0.6954659 0.4278440 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= 3977 LenP2D= 13798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.44D-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= 140 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -933.051472789982 -933.020583326541 0.030889463441 -933.150942819333 -0.130359492792 -933.163739481026 -0.012796661693 -933.238122638181 -0.074383157155 -933.246593712570 -0.008471074389 -933.247218739563 -0.000625026993 -933.247282077944 -0.000063338380 -933.247296837857 -0.000014759913 -933.247297432896 -0.000000595039 -933.247410841965 -0.000113409069 -933.247410857285 -0.000000015320 -933.247410854124 0.000000003160 -933.247411040502 -0.000000186378 -933.247411054434 -0.000000013932 -933.247411057758 -0.000000003324 -933.247411057855 -0.000000000097 -933.247411057867 -0.000000000013 -933.247411057868 -0.000000000001 -933.247411058 19 9.295930451483e+02 -3.654288246983e+03 1.061122101273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 939523748 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= 7.24D-15 1.59D-09 XBig12= 4.17D+02 1.26D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.24D-15 1.59D-09 XBig12= 1.53D+02 2.89D+00. 60 vectors produced by pass 2 Test12= 7.24D-15 1.59D-09 XBig12= 1.14D+00 1.69D-01. 60 vectors produced by pass 3 Test12= 7.24D-15 1.59D-09 XBig12= 7.29D-04 3.68D-03. 45 vectors produced by pass 4 Test12= 7.24D-15 1.59D-09 XBig12= 1.31D-07 8.12D-05. 10 vectors produced by pass 5 Test12= 7.24D-15 1.59D-09 XBig12= 2.20D-11 6.43D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.59D-09 XBig12= 3.00D-15 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.401 -7.206 131.656 0.010 0.019 55.128 354.452 -23.868 266.035 0.035 0.046 84.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT689.500S 2018-01-26T03:57:06.000+01:00 -100.70143 -14.03983 -14.02234 -14.02152 -10.00061 -9.98124 -9.96982 -9.96910 -9.95852 -9.95688 -9.92359 -9.91362 -9.18032 -7.00623 -6.99255 -6.99174 -0.90827 -0.86815 -0.84351 -0.78331 -0.76964 -0.71155 -0.68688 -0.65933 -0.59101 -0.56789 -0.53302 -0.52280 -0.46435 -0.44555 -0.43314 -0.42403 -0.39862 -0.38912 -0.37750 -0.37212 -0.35668 -0.35009 -0.33355 -0.32287 -0.30870 -0.30692 -0.27404 -0.26692 -0.25305 -0.23224 -0.20253 -0.09308 -0.05960 -0.02694 -0.01192 0.01946 0.02793 0.05760 0.09063 0.09527 0.10352 0.10866 0.12012 0.13783 0.15381 0.15994 0.16123 0.17162 0.17453 0.20603 0.22129 0.23522 0.24316 0.25157 0.26696 0.27020 0.27978 0.29731 0.30683 0.31752 0.31777 0.32741 0.34736 0.35471 0.37310 0.37699 0.38713 0.39213 0.40705 0.40765 0.41296 0.43306 0.45458 0.47190 0.49368 0.49884 0.52533 0.52575 0.56141 0.57432 0.61644 0.62397 0.65132 0.67513 0.68968 0.69540 0.73316 0.76314 0.77690 0.79788 0.80051 0.84719 0.86746 0.91489 0.93485 0.95584 1.00659 1.01639 1.03104 1.05047 1.06092 1.07852 1.08681 1.13235 1.13356 1.17248 1.20756 1.26776 1.30017 1.37436 1.41636 1.43320 5.88553 5.91278 5.93013 8.85347 22.28952 22.52344 22.56823 22.60031 22.60573 22.63749 22.65768 22.73973 31.46579 31.49115 31.52091 217.76014 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 N N N C C C C C C C C H H H H H H H H 0.002179 0.080198 -0.693026 -0.015947 0.239023 0.198573 0.050584 0.361233 -0.816214 -0.503561 -0.801362 -0.254268 0.236075 0.276334 0.237531 0.229046 0.277572 0.228300 0.334051 0.333679 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 N C C C C C C C C 0.002179 0.080198 -0.025296 -0.015947 0.239023 0.198573 0.050584 0.361233 -0.066273 -0.503561 -0.066444 -0.254268 0.00000 3.26815794e+00 7.47145097e-01 -1.62399278e-04 1.70400869e+02 -7.20594230e+00 1.31655715e+02 9.56200994e-03 1.88321072e-02 5.51281755e+01 -4.6753 0.0012 0.0013 0.0027 5.2977 7.2450 68.0791 109.9448 134.7287 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 68.0759 109.9439 134.7262 152.0896 164.7832 184.3986 218.2078 250.0030 288.5931 325.7310 349.6702 353.1243 382.9780 397.5361 425.3546 450.2178 476.4339 514.6967 561.3753 607.7446 642.8640 661.7981 762.1454 772.5836 885.5853 954.1349 1001.8647 1037.3065 1040.2652 1096.7595 1135.2686 1248.6856 1268.4365 1354.6485 1386.2743 1403.2175 1409.0077 1440.1551 1455.1542 1472.5928 1476.2134 1477.6591 1545.9509 1573.1561 1641.1098 2180.2487 2960.7784 2963.7752 3031.0839 3033.8421 3105.2170 3122.1650 3572.9427 3709.6416 5.7172 2.8935 13.4655 3.3352 1.1101 1.1387 6.6024 4.6845 2.6952 2.9154 5.4452 13.2359 1.1768 1.1783 6.4974 5.6643 4.6256 5.0543 6.7955 3.9235 9.3501 7.8806 5.9151 4.3581 4.1850 1.9888 1.4791 1.5241 1.5223 3.1623 1.9884 5.5173 6.9510 5.1076 1.5353 1.2794 4.7001 4.1152 1.2435 1.0459 1.1542 1.0498 5.4017 5.5356 1.1966 12.6311 1.0403 1.0402 1.0972 1.0974 1.0954 1.0952 1.0452 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