Gaussian 09 GINC-KIMIK2027 CBGUSER 000250905 EM64L-G09RevD.01 10-Feb-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 175.09950319999996 0 1 AuxInfo=1/0/N:11,9,13,12,7,10,8,1,5,6,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22FON2N2NN2C3C3CC3CC3C3HHHHHHHHH/rB:;;;;;s3;s4s5s7;s2;s1s6s7;s9;s2s3;s4s6;s9;s9;s11;s11;s11;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30608.inp" -scrdir="/scratch/" chk=000250905.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 000250905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 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 1 0 2 2 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 3 4 4 5 5 5 6 6 7 7 9 9 9 11 11 11 12 13 10 9 12 7 12 8 13 8 21 22 10 13 8 10 11 14 15 16 17 18 19 20 1.3268 1.4692 1.382 1.4104 1.2998 1.3873 1.3555 1.3695 1.0091 1.0139 1.3597 1.3684 1.4507 1.4063 1.5148 1.103 1.1034 1.0959 1.1003 1.0996 1.0905 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 9 7 8 8 8 21 10 3 3 8 4 4 5 2 2 2 11 11 14 1 1 6 9 9 9 16 16 17 2 2 3 4 4 6 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 12 12 13 21 22 22 13 8 10 10 5 7 7 11 14 15 14 15 15 6 7 7 16 17 18 17 18 18 3 19 19 6 20 20 114.7904 123.4105 117.9758 120.0892 119.7396 118.2734 115.7483 115.4588 129.9714 114.402 116.8267 120.9972 122.1402 102.8723 108.734 108.4283 112.8533 112.8005 110.7127 113.8551 120.716 125.4264 111.5259 111.1664 111.3395 108.1093 108.1804 106.3033 111.4882 116.1611 132.349 125.4429 117.4768 117.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 12 12 7 7 13 13 8 8 21 21 22 22 13 13 10 10 3 3 10 10 3 3 8 8 2 2 2 14 14 14 15 15 15 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 12 12 7 7 12 12 8 8 13 13 8 8 8 8 10 10 13 13 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 15 3 19 8 10 2 19 5 7 6 20 4 7 4 7 1 7 4 20 4 5 4 5 1 6 1 6 16 17 18 16 17 18 16 17 18 -178.8917 -59.0125 61.4291 -176.9149 3.499 158.2108 -26.8187 -178.9762 0.5212 -177.4095 0.4572 -0.7208 179.656 -7.7443 174.4154 -171.7992 10.3605 -178.774 0.6539 0.1878 179.8124 176.0303 -6.2181 0.2612 178.0129 3.525 -175.8664 178.5385 -0.8528 -178.6853 -57.9526 60.3716 64.325 -174.9423 -56.6181 -62.0816 58.6511 176.9753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4200 LenP2D= 14361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.06D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00547 0.00578 0.00815 0.01609 0.01728 0.01875 0.01934 0.02040 0.02064 0.02101 0.02169 0.02247 0.02628 0.03040 0.05455 0.05770 0.05792 0.05865 0.06986 0.11055 0.13441 0.14174 0.15996 0.16000 0.16015 0.16042 0.16079 0.16360 0.20460 0.22098 0.23366 0.23669 0.24995 0.25009 0.25143 0.25477 0.27753 0.29245 0.30949 0.33306 0.33325 0.33367 0.33676 0.33783 0.34167 0.34866 0.35616 0.37237 0.39379 0.43497 0.45363 0.46021 0.46516 0.46800 0.49820 0.50491 0.51182 0.53082 0.53636 0.73246 RFO step: Lambda=-8.86871473D-07. 1 2 3 0.00180023 0.00000183 0.00000000 0.00000449 0.00000433 0.00000433 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.67542 2.82332 2.61575 2.65220 2.45397 2.60099 2.56310 2.57652 1.92157 1.92976 2.52909 2.58675 2.74340 2.66715 2.88145 2.09292 2.09234 2.08811 2.08423 2.08416 2.08628 2.06578 2.01933 2.19231 2.03538 2.08735 2.05449 2.14135 2.01109 2.02274 2.28613 1.97431 2.07555 2.13510 2.07253 1.86188 1.90195 1.89823 1.94700 1.94766 1.90567 2.02115 2.05647 2.20556 1.92043 1.93158 1.93152 1.89358 1.89414 1.89161 2.05681 2.02035 2.20602 2.20493 2.04289 2.03536 -3.08319 -0.97888 1.09693 -3.12455 0.01976 -3.13847 0.00439 -3.13450 0.00405 3.14123 0.00029 0.00035 3.14055 0.00100 -3.14122 3.14097 -0.00125 -3.13908 0.00022 -0.00060 -3.14081 -3.14114 0.00110 -0.00059 -3.14153 -0.00325 3.14067 3.13958 0.00033 -3.13784 -1.04525 1.05209 1.07015 -3.12045 -1.02311 -1.06679 1.02581 3.12314 -0.00013 -0.00006 -0.00012 -0.00015 -0.00046 0.00003 0.00008 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00005 -0.00009 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00013 -0.00001 -0.00018 -0.00018 -0.00005 -0.00003 -0.00007 0.00011 0.00001 0.00006 -0.00016 0.00011 0.00006 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00009 -0.00004 -0.00005 -0.00014 0.00001 0.00003 0.00005 0.00004 0.00002 0.00000 0.00006 -0.00006 0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00004 0.00001 -0.00004 0.00004 -0.00002 0.00001 -0.00003 0.00000 -0.00008 0.00001 0.00003 -0.00005 0.00002 0.00000 0.00002 0.00000 0.00006 -0.00004 0.00006 -0.00004 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00006 0.00001 -0.00004 -0.00005 -0.00008 -0.00001 0.00005 0.00006 0.00003 0.00002 0.00003 -0.00001 0.00008 -0.00010 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00001 -0.00006 -0.00051 -0.00001 -0.00002 -0.00006 0.00001 0.00001 0.00033 -0.00043 0.00009 -0.00001 -0.00007 0.00008 -0.00004 -0.00005 0.00003 0.00002 0.00002 0.00001 0.00016 -0.00011 -0.00005 -0.00005 0.00001 0.00002 0.00000 0.00000 0.00002 0.00009 0.00005 -0.00012 0.00002 -0.00003 0.00001 -0.00073 -0.00075 -0.00075 0.00059 0.00012 -0.00318 -0.00360 -0.00070 -0.00018 0.00097 -0.00011 -0.00030 0.00002 -0.00118 -0.00015 0.00018 0.00122 -0.00130 0.00059 0.00008 -0.00023 0.00029 -0.00078 0.00064 -0.00043 0.00141 -0.00051 0.00100 -0.00091 0.00004 0.00002 0.00006 0.00011 0.00009 0.00014 0.00007 0.00004 0.00009 -0.00060 -0.00009 -0.00005 -0.00007 -0.00042 0.00006 0.00007 -0.00008 -0.00003 -0.00002 0.00002 -0.00008 -0.00033 -0.00002 0.00006 0.00007 0.00007 0.00000 0.00000 0.00001 0.00020 -0.00004 -0.00044 0.00007 -0.00016 -0.00020 -0.00021 0.00040 0.00003 -0.00028 -0.00002 0.00030 0.00016 -0.00004 -0.00012 0.00011 0.00010 -0.00018 0.00004 0.00005 -0.00013 0.00007 0.00019 -0.00026 -0.00071 0.00004 0.00018 0.00009 0.00011 0.00030 0.00001 0.00012 -0.00012 0.00013 -0.00006 -0.00007 0.00314 0.00330 0.00311 0.00008 0.00070 0.00225 0.00214 0.00070 0.00001 -0.00007 0.00040 -0.00106 0.00148 0.00051 0.00006 -0.00055 -0.00100 -0.00112 -0.00041 0.00106 -0.00147 0.00005 0.00051 0.00014 0.00060 0.00070 -0.00002 0.00060 -0.00013 0.00038 0.00006 0.00059 0.00017 -0.00015 0.00038 0.00026 -0.00005 0.00047 -0.00053 -0.00008 -0.00009 -0.00012 -0.00050 0.00005 0.00012 -0.00003 -0.00001 0.00000 0.00005 -0.00009 -0.00026 -0.00011 0.00004 0.00008 0.00006 0.00000 0.00000 0.00001 0.00027 -0.00004 -0.00050 -0.00044 -0.00016 -0.00020 -0.00024 0.00044 0.00004 0.00006 -0.00044 0.00039 0.00015 -0.00011 -0.00004 0.00008 0.00005 -0.00015 0.00006 0.00007 -0.00011 0.00024 0.00007 -0.00031 -0.00076 0.00005 0.00020 0.00010 0.00010 0.00032 0.00009 0.00016 -0.00025 0.00015 -0.00009 -0.00006 0.00241 0.00255 0.00236 0.00067 0.00082 -0.00093 -0.00146 0.00000 -0.00017 0.00090 0.00029 -0.00136 0.00150 -0.00067 -0.00009 -0.00037 0.00022 -0.00242 0.00018 0.00114 -0.00171 0.00034 -0.00026 0.00078 0.00017 0.00212 -0.00052 0.00160 -0.00104 0.00042 0.00008 0.00065 0.00028 -0.00006 0.00051 0.00033 -0.00001 0.00056 2.67489 2.82324 2.61566 2.65208 2.45347 2.60105 2.56323 2.57650 1.92156 1.92976 2.52914 2.58666 2.74315 2.66704 2.88149 2.09299 2.09240 2.08812 2.08423 2.08417 2.08654 2.06574 2.01883 2.19188 2.03522 2.08715 2.05425 2.14179 2.01113 2.02280 2.28569 1.97470 2.07570 2.13499 2.07249 1.86196 1.90200 1.89808 1.94706 1.94773 1.90556 2.02139 2.05655 2.20525 1.91967 1.93163 1.93173 1.89368 1.89425 1.89193 2.05690 2.02051 2.20577 2.20508 2.04280 2.03531 -3.08078 -0.97632 1.09930 -3.12388 0.02058 -3.13940 0.00293 -3.13450 0.00389 -3.14105 0.00058 -0.00101 -3.14113 0.00033 -3.14131 3.14060 -0.00103 -3.14150 0.00040 0.00054 3.14067 -3.14080 0.00084 0.00019 -3.14136 -0.00114 3.14015 3.14118 -0.00072 -3.13742 -1.04517 1.05274 1.07043 -3.12050 -1.02260 -1.06646 1.02580 3.12370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000459 0.000074 0.005829 0.001801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.074821e-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 R21 R22 1 2 2 3 3 4 4 5 5 5 6 6 7 7 9 9 9 11 11 11 12 13 10 9 12 7 12 8 13 8 21 22 10 13 8 10 11 14 15 16 17 18 19 20 1.4158 1.494 1.3842 1.4035 1.2986 1.3764 1.3563 1.3634 1.0169 1.0212 1.3383 1.3688 1.4517 1.4114 1.5248 1.1075 1.1072 1.105 1.1029 1.1029 1.104 1.0932 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 9 7 8 8 8 21 10 3 3 8 4 4 5 2 2 2 11 11 14 1 1 6 9 9 9 16 16 17 2 2 3 4 4 6 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 12 12 13 21 22 22 13 8 10 10 5 7 7 11 14 15 14 15 15 6 7 7 16 17 18 17 18 18 3 19 19 6 20 20 115.6992 125.6103 116.6186 119.5961 117.7137 122.6901 115.2269 115.8945 130.9855 113.1199 118.9203 122.3323 118.7474 106.678 108.9739 108.7606 111.5549 111.5926 109.1871 115.8036 117.8272 126.3691 110.0325 110.6713 110.6682 108.4943 108.5265 108.3811 117.8468 115.7576 126.3954 126.3332 117.0491 116.6177 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 12 12 12 9 9 12 12 7 7 13 13 8 8 21 21 22 22 13 13 10 10 3 3 10 10 3 3 8 8 2 2 2 14 14 14 15 15 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 12 12 7 7 12 12 8 8 13 13 8 8 8 8 10 10 13 13 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 14 15 3 19 8 10 2 19 5 7 6 20 4 7 4 7 1 7 4 20 4 5 4 5 1 6 1 6 16 17 18 16 17 18 16 17 -176.654 -56.0855 62.8497 -179.0235 1.1322 -179.8213 0.2516 -179.5935 0.2322 -180.0206 0.0167 0.0199 -180.0598 0.0573 -179.9786 179.9642 -0.0717 -179.8559 0.0126 -0.0343 180.0451 -179.9739 0.0633 -0.0337 -179.9965 -0.1865 179.9474 179.8848 0.0186 -179.785 -59.8883 60.2803 61.315 -178.7884 -58.6198 -61.1223 58.7744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.09950319999996 AuxInfo=1/0/N:11,9,13,12,7,10,8,1,5,6,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22FON2N2NN2C3C3CC3CC3C3HHHHHHHHH/rB:;;;;;s3;s4s5s7;s2;s1s6s7;s9;s2s3;s4s6;s9;s9;s11;s11;s11;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.277421 0.000000 2.991456 2.217027 0.000000 4.071711 5.910815 3.706504 0.000000 4.829782 4.652210 2.791030 2.348381 0.000000 2.251302 5.759455 3.794425 2.420933 4.169295 0.000000 2.375783 3.568899 1.410409 2.470243 2.468630 2.458253 0.000000 3.641454 4.593734 2.419299 1.387272 1.369511 2.801962 1.450739 0.000000 4.916017 1.469172 3.547459 7.203836 6.084385 6.727651 4.783891 5.939206 0.000000 1.326842 4.413985 2.552504 2.747701 3.684093 1.359651 1.406295 2.401675 5.375039 0.000000 6.334136 2.333396 4.541609 8.224888 6.767536 8.034091 5.902022 6.884533 1.514818 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AuxInfo=1/0/N:11,9,13,12,7,10,8,1,5,6,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22FON2N2NN2C3C3CC3CC3C3HHHHHHHHH/rB:;;;;;s3;s4s5s7;s2;s1s6s7;s9;s2s3;s4s6;s9;s9;s11;s11;s11;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.226612 0.000000 2.998983 2.298165 0.000000 4.160659 6.003055 3.705112 0.000000 4.837027 4.711767 2.721244 2.359752 0.000000 2.333477 5.791463 3.786298 2.431751 4.150394 0.000000 2.421160 3.636407 1.403485 2.477772 2.422906 2.454263 0.000000 3.698039 4.698696 2.420115 1.376385 1.363437 2.786971 1.451746 0.000000 4.776729 1.494035 3.631030 7.293136 6.179514 6.715175 4.841381 6.049178 0.000000 1.415773 4.461120 2.561289 2.745395 3.647159 1.338339 1.411397 2.389290 5.384000 0.000000 6.267007 2.421723 4.718141 8.421169 6.984988 8.104550 6.050319 7.104020 1.524797 6.766351 0.000000 2.896859 1.384194 1.298584 4.862828 4.010602 4.420388 2.403853 3.658146 2.437566 3.085319 3.706364 0.000000 3.571583 6.384947 4.157631 1.356337 3.574427 1.368848 2.760563 2.325287 7.503795 2.286152 8.785360 5.091527 0.000000 4.569106 2.129494 3.920850 7.434301 6.539112 6.626269 4.980791 6.266765 1.107523 5.333195 2.189173 2.686799 7.515958 0.000000 4.678397 2.126527 3.943272 7.467877 6.530960 6.706003 5.024346 6.288914 1.107217 5.411007 2.189412 2.732360 7.574245 1.805152 0.000000 6.891316 3.396488 5.682159 9.382730 8.046498 8.880808 6.963593 8.093324 2.168019 7.550553 1.104982 4.571035 9.657729 2.539537 2.538696 0.000000 6.680842 2.668435 4.848645 8.489889 6.894277 8.376411 6.213667 7.148115 2.174576 7.048879 1.102926 3.995056 8.957543 3.104596 2.532407 1.791817 0.000000 6.605313 2.671653 4.831489 8.461544 6.903347 8.313564 6.179525 7.129836 2.174509 6.990150 1.102889 3.964807 8.909334 2.530963 3.104610 1.792150 1.788843 0.000000 2.250052 2.112582 2.146272 5.226015 4.819867 4.236770 2.782330 4.201783 2.536479 2.934839 4.017690 1.104010 5.166810 2.484416 2.584283 4.679066 4.462786 4.406136 0.000000 4.430786 7.474896 5.250480 2.093605 4.448631 2.099907 3.853664 3.310534 8.572636 3.269181 9.870884 6.171784 1.093164 8.554696 8.616524 10.731545 10.046202 9.994246 6.193700 0.000000 5.726355 5.674251 3.737517 2.551469 1.016852 4.732903 3.350524 2.064558 7.154572 4.452342 7.889330 5.024437 3.895592 7.529618 7.515012 8.966442 7.746240 7.761810 5.833704 4.587226 0.000000 4.928128 3.939118 2.294311 3.273643 1.021187 4.715861 2.563228 2.048609 5.431023 3.947883 6.104766 3.482275 4.371908 5.872423 5.849870 7.186325 5.970230 5.993707 4.435935 5.325327 1.788429 0.000000 1.6814828 0.3810206 0.3119115 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= 144 144 144 144 144 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4192 LenP2D= 14306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.02D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -665.191234815325 -665.256593331625 -0.065358516300 -665.353156919364 -0.096563587739 -665.370542571970 -0.017385652606 -665.381515510584 -0.010972938614 -665.384501766054 -0.002986255470 -665.384712647143 -0.000210881089 -665.384731075224 -0.000018428081 -665.384733888366 -0.000002813142 -665.384741413239 -0.000007524872 -665.384741206006 0.000000207233 -665.384741567516 -0.000000361510 -665.384741586537 -0.000000019022 -665.384741594467 -0.000000007929 -665.384741594951 -0.000000000484 -665.384741595010 -0.000000000059 -665.384741595019 -0.000000000009 -665.384741595 17 6.627481463804e+02 -3.083529457328e+03 9.924596352971e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92200148e+00 5.53055554e-01 -1.49180742e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.038161991 -0.044858778 -0.015947277 0.002219260 -0.004818048 -0.004845074 0.016280768 -0.008071725 -0.013307374 -0.003181454 0.006184523 0.002012859 -0.007232675 -0.007991540 0.001784784 -0.002124893 0.003628904 0.001761024 -0.002625078 0.011959945 0.009122914 0.017406462 -0.003511827 -0.004843157 -0.004856881 0.003803745 0.004285417 0.047315323 0.037606814 0.011362157 -0.009685201 0.000724495 0.000942083 -0.004739514 0.021173747 0.023818124 -0.003688424 -0.001968174 -0.000310498 -0.002917480 -0.001919620 -0.003351863 -0.003068636 -0.003003566 -0.001659593 -0.004999113 -0.002590980 -0.002280294 0.001466234 -0.002917910 0.001821461 0.001381105 0.001892473 -0.003169741 0.005619221 -0.005661769 -0.005381301 -0.006927792 0.000676448 0.000630775 0.009428706 0.002906952 0.000110455 -0.006907946 -0.003244111 -0.002555883 0.047315323 0.012583312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -665.397450879272 -665.397502216438 -0.000051337166 -665.397493902492 0.000008313947 -665.397504002120 -0.000010099629 -665.397473278855 0.000030723265 -665.397473289790 -0.000000010935 -665.397473412256 -0.000000122465 -665.397473454176 -0.000000041920 -665.397473470528 -0.000000016352 -665.397473470649 -0.000000000121 -665.397473470678 -0.000000000029 -665.397473470690 -0.000000000012 -665.397473471 12 6.624662829901e+02 -3.074905763128e+03 9.883358393237e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.285780 -18.815070 -14.024410 -14.015804 -14.010975 -14.007343 -10.025634 -10.006216 -9.999555 -9.975567 -9.972786 -9.966602 -9.907267 -1.114597 -0.995700 -0.926609 -0.874137 -0.858718 -0.805271 -0.730083 -0.703312 -0.629112 -0.595991 -0.585614 -0.558002 -0.523794 -0.508922 -0.495610 -0.476400 -0.455370 -0.448590 -0.427168 -0.424662 -0.397110 -0.376721 -0.371708 -0.366433 -0.360917 -0.341152 -0.334098 -0.314208 -0.309674 -0.284210 -0.262948 -0.243990 -0.241581 -0.209275 -0.199307 -0.088451 -0.049775 -0.024217 0.031319 0.043863 0.074174 0.076445 0.084258 0.090834 0.113367 0.127633 0.139526 0.148088 0.150704 0.162191 0.171174 0.173860 0.180219 0.193842 0.203711 0.225524 0.233947 0.248497 0.252041 0.255532 0.259691 0.273164 0.276063 0.289449 0.298916 0.305630 0.307584 0.318906 0.335772 0.347382 0.366804 0.374904 0.385904 0.397361 0.412554 0.429973 0.439171 0.450705 0.472952 0.486900 0.498869 0.513706 0.543855 0.566922 0.575281 0.611237 0.622380 0.632311 0.651103 0.690395 0.701745 0.744317 0.769508 0.774867 0.777363 0.803194 0.820657 0.850350 0.881447 0.886332 0.905028 0.910751 0.934053 0.954750 0.975216 1.003405 1.019997 1.041095 1.064739 1.071862 1.090852 1.122557 1.169355 1.217878 1.256409 1.258936 1.331712 1.380367 1.408297 1.491593 1.684301 1.918660 22.302611 22.419463 22.456405 22.476389 22.535303 22.602186 22.651291 31.448363 31.499017 31.520039 31.543057 41.489499 52.970996 37.167832 29.116301 22.045554 22.045254 22.045251 22.045864 15.956652 15.956798 15.956257 15.959764 15.956537 15.955021 15.956509 3.642464 2.520477 1.851961 1.982296 2.087687 2.166282 1.719217 1.736658 1.826465 1.947656 1.620826 1.689487 1.521142 1.990749 1.495407 1.676141 1.929075 1.073722 1.891025 1.541681 1.658102 1.943106 1.511103 1.439874 1.188030 3.041725 1.169680 1.662446 2.157923 1.863877 1.991147 1.865247 1.917613 1.948293 1.800965 1.812878 2.006177 1.930691 2.405408 2.552922 1.454843 1.257368 1.350616 2.278363 1.369821 1.697558 1.318154 1.674377 1.230155 1.691142 1.138788 1.280648 2.029314 1.817082 1.735840 1.135320 1.149383 1.630449 1.173093 1.465365 1.445717 1.459047 1.663736 1.827434 1.699952 1.275567 2.038050 1.700221 1.401670 1.954834 1.298598 2.630444 2.491764 2.579633 2.013177 2.662673 2.674869 1.540015 2.627180 2.453505 2.013812 2.621582 2.508726 2.066674 3.550020 2.944733 2.163704 2.237077 1.937994 2.148793 2.283359 2.444492 2.579692 2.713424 2.571823 2.639406 2.688627 2.982238 2.787815 2.601166 2.844225 3.256980 3.040509 2.922049 2.883733 2.683139 2.939377 2.455135 2.639308 2.567504 2.944513 2.619792 2.772612 2.745438 2.960936 3.143547 3.707205 3.841838 3.938379 3.993904 5.228060 6.388656 57.407900 57.396078 57.398937 57.403571 57.404393 57.382582 57.388401 80.072084 80.071688 80.069707 80.070044 105.846399 135.435932 6.624662829901D+02 PT793.900S 2018-02-10T00:44:15.000+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 21 22 F O N N N N C C C C C C C H H H H H H H H H -0.149375 -0.191637 -0.036923 -0.061146 -0.592223 -0.035144 -0.071221 0.131135 -0.258088 0.153963 -0.678179 -0.161230 -0.340762 0.214315 0.220130 0.211805 0.239914 0.236418 0.244443 0.243761 0.331271 0.348774 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13100 0.86131 1.02663 0.91609 1.31609 1.25031 1.34613 0.44595 0.42564 0.48459 1.13241 0.85930 0.95540 0.88316 0.97725 1.18630 1.24899 0.14278 0.38066 0.43647 1.15952 0.83060 0.86679 0.69729 0.92296 1.10550 0.96456 -0.09037 0.28444 0.29766 1.15973 0.83036 0.88655 0.73202 0.99201 1.02263 0.92313 0.06961 0.16486 0.26369 1.15906 0.83133 0.82313 0.73609 1.01584 1.01077 1.12938 0.19884 0.25781 0.43826 1.15971 0.83038 0.88779 0.71665 0.94459 1.06215 0.94180 -0.05926 0.23837 0.28623 1.17421 0.81424 0.75213 0.33198 0.84715 0.89902 0.88605 0.01619 0.11197 0.21010 1.17444 0.81406 0.77907 0.27698 0.89266 0.85390 0.79323 0.04258 0.08957 0.15953 1.17445 0.81422 0.75013 0.61003 0.77589 0.85551 0.94192 0.03692 0.11972 0.16898 1.17445 0.81405 0.78247 0.26453 0.86278 0.79819 0.82761 0.02378 0.13476 0.17573 1.17421 0.81436 0.72698 0.68235 0.87126 0.91398 0.93635 0.13333 0.18718 0.22581 1.17444 0.81430 0.78644 0.45993 0.81119 0.91131 0.81050 -0.03068 0.22810 0.20594 1.17446 0.81429 0.78336 0.47219 0.96593 0.81943 0.77206 0.14845 0.19243 0.20211 0.51456 0.26735 0.51454 0.26431 0.50692 0.28087 0.50790 0.25505 0.50790 0.25590 0.50859 0.25406 0.51437 0.23613 0.48723 0.18054 0.47756 0.16013 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F O N N N N C C C C C C C H H H H H H H H H -0.203722 -0.202713 -0.038938 -0.044587 -0.600520 -0.008421 -0.043044 0.123972 -0.247757 0.141653 -0.665815 -0.171474 -0.344725 0.218088 0.221145 0.212213 0.237047 0.236198 0.237353 0.249506 0.332238 0.362304 0.00000 -1.84442208e+00 3.96089301e-01 2.36828324e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6881 1.0068 0.6020 4.8326 -64.8236 -74.1133 -75.8907 8.6700 6.0010 0.7097 6.7856 -2.5041 -4.2815 8.6700 6.0010 0.7097 -63.4600 -7.5583 50.3750 -0.6806 -33.4960 2.8682 -1.1446 -4.7459 38.3364 -4.7322 -3122.3030 -533.3811 -259.3856 -52.1559 -12.8160 -20.8869 -86.4765 -38.3557 -129.1204 -725.3831 -637.6468 -131.9046 -53.2621 19.3932 -7.6512 0 -665.3974735 5.687E-9 9.589E-5 5.044924,-1.8617338,-3.1831902,6.4459049,4.4615902,0.5276699 C01 [X(C7H9F1N4O1)] -1.8444221 0.3960893 0.2368283 @ 0.000042052 0.000162535 -0.000014701 0.000059018 0.000023939 0.000065143 -0.000243489 -0.000278219 -0.000125031 0.000031112 0.000047978 0.000048853 -0.000040025 0.000121845 0.000056969 0.000005722 0.000077957 0.000053595 0.000049032 0.000065058 -0.000035871 -0.000075339 -0.000019550 0.000060049 0.000006373 -0.000031374 -0.000015528 -0.000152779 -0.000244955 0.000102708 -0.000004503 0.000168390 0.000055099 0.000179668 0.000322502 0.000100481 -0.000022587 -0.000027987 -0.000210702 0.000020831 -0.000021710 -0.000024269 0.000015316 -0.000019845 0.000008424 0.000055820 -0.000064561 -0.000025332 0.000000896 -0.000026323 0.000005532 -0.000010698 -0.000008091 -0.000020514 0.000064281 -0.000105032 -0.000062391 -0.000012125 -0.000018695 0.000047209 0.000050810 -0.000048764 -0.000016874 -0.000019387 -0.000075098 -0.000052848 175.09950319999996 AuxInfo=1/0/N:11,9,13,12,7,10,8,1,5,6,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22FON2N2NN2C3C3CC3CC3C3HHHHHHHHH/rB:;;;;;s3;s4s5s7;s2;s1s6s7;s9;s2s3;s4s6;s9;s9;s11;s11;s11;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000250905 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H9FN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.09950319999996 0 1 AuxInfo=1/0/N:11,9,13,12,7,10,8,1,5,6,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22FON2N2NN2C3C3CC3CC3C3HHHHHHHHH/rB:;;;;;s3;s4s5s7;s2;s1s6s7;s9;s2s3;s4s6;s9;s9;s11;s11;s11;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31128.inp" -scrdir="/scratch/" chk=000250905-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 000250905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 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 1 0 2 2 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 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| 0.000325 0.000109 0.119600 0.036312 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.368214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 758.7061962356 148 348 148 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.09950319999996 AuxInfo=1/0/N:11,9,13,12,7,10,8,1,5,6,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22FON2N2NN2C3C3CC3CC3C3HHHHHHHHH/rB:;;;;;s3;s4s5s7;s2;s1s6s7;s9;s2s3;s4s6;s9;s9;s11;s11;s11;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.226612 0.000000 2.998983 2.298165 0.000000 4.160659 6.003055 3.705111 0.000000 4.837027 4.711766 2.721243 2.359753 0.000000 2.333477 5.791462 3.786298 2.431751 4.150394 0.000000 2.421160 3.636407 1.403485 2.477771 2.422906 2.454263 0.000000 3.698039 4.698695 2.420114 1.376386 1.363437 2.786971 1.451745 0.000000 4.776730 1.494035 3.631031 7.293136 6.179514 6.715175 4.841381 6.049178 0.000000 1.415773 4.461120 2.561289 2.745394 3.647159 1.338338 1.411398 2.389290 5.384001 0.000000 6.267007 2.421724 4.718141 8.421169 6.984988 8.104550 6.050319 7.104020 1.524796 6.766352 0.000000 2.896859 1.384194 1.298583 4.862828 4.010601 4.420388 2.403853 3.658145 2.437567 3.085320 3.706364 0.000000 3.571583 6.384947 4.157631 1.356336 3.574427 1.368849 2.760563 2.325287 7.503795 2.286152 8.785360 5.091527 0.000000 4.569107 2.129494 3.920851 7.434301 6.539112 6.626269 4.980792 6.266765 1.107523 5.333196 2.189172 2.686799 7.515958 0.000000 4.678396 2.126526 3.943271 7.467877 6.530959 6.706002 5.024346 6.288913 1.107217 5.411007 2.189412 2.732360 7.574245 1.805153 0.000000 6.891316 3.396488 5.682159 9.382730 8.046497 8.880808 6.963593 8.093323 2.168018 7.550554 1.104982 4.571035 9.657729 2.539537 2.538696 0.000000 6.680843 2.668436 4.848645 8.489889 6.894277 8.376411 6.213667 7.148114 2.174576 7.048880 1.102926 3.995057 8.957543 3.104596 2.532407 1.791816 0.000000 6.605314 2.671654 4.831489 8.461544 6.903346 8.313564 6.179526 7.129835 2.174509 6.990151 1.102889 3.964807 8.909334 2.530963 3.104611 1.792149 1.788844 0.000000 2.250053 2.112581 2.146271 5.226015 4.819866 4.236770 2.782330 4.201783 2.536480 2.934840 4.017690 1.104010 5.166810 2.484417 2.584283 4.679065 4.462786 4.406136 0.000000 4.430786 7.474896 5.250480 2.093605 4.448631 2.099907 3.853664 3.310534 8.572636 3.269180 9.870884 6.171784 1.093164 8.554696 8.616523 10.731545 10.046202 9.994246 6.193700 0.000000 5.726355 5.674251 3.737517 2.551469 1.016852 4.732903 3.350523 2.064558 7.154572 4.452342 7.889330 5.024436 3.895592 7.529617 7.515011 8.966441 7.746240 7.761810 5.833703 4.587226 0.000000 4.928129 3.939118 2.294311 3.273643 1.021187 4.715862 2.563228 2.048608 5.431024 3.947883 6.104766 3.482275 4.371907 5.872424 5.849870 7.186325 5.970230 5.993708 4.435935 5.325326 1.788428 0.000000 C7H9FN4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.09950319999996 AuxInfo=1/0/N:11,9,13,12,7,10,8,1,5,6,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:22FON2N2NN2C3C3CC3CC3C3HHHHHHHHH/rB:;;;;;s3;s4s5s7;s2;s1s6s7;s9;s2s3;s4s6;s9;s9;s11;s11;s11;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6814829 0.3810206 0.3119115 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= 4656 NPrTT= 24171 LenC2= 4192 LenP2D= 14306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.02D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -665.213800660228 -665.275810221903 -0.062009561675 -665.367740582131 -0.091930360228 -665.383634561600 -0.015893979469 -665.394819172426 -0.011184610826 -665.397289629756 -0.002470457330 -665.397484411190 -0.000194781433 -665.397501937486 -0.000017526296 -665.397504674571 -0.000002737085 -665.397493338881 0.000011335690 -665.397493211471 0.000000127411 -665.397493485710 -0.000000274239 -665.397493523539 -0.000000037829 -665.397493530768 -0.000000007229 -665.397493531140 -0.000000000372 -665.397493531195 -0.000000000055 -665.397493531192 0.000000000003 -665.397493531203 -0.000000000011 -665.397493531 18 6.624660929557e+02 -3.074905358403e+03 9.883355756808e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452430. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.96D-15 1.45D-09 XBig12= 5.21D+02 1.87D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.96D-15 1.45D-09 XBig12= 1.64D+02 3.10D+00. 66 vectors produced by pass 2 Test12= 6.96D-15 1.45D-09 XBig12= 9.58D-01 1.36D-01. 66 vectors produced by pass 3 Test12= 6.96D-15 1.45D-09 XBig12= 1.07D-03 3.83D-03. 48 vectors produced by pass 4 Test12= 6.96D-15 1.45D-09 XBig12= 2.39D-07 5.53D-05. 10 vectors produced by pass 5 Test12= 6.96D-15 1.45D-09 XBig12= 2.34D-11 5.27D-07. 2 vectors produced by pass 6 Test12= 6.96D-15 1.45D-09 XBig12= 1.85D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 324 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.324 -2.547 115.206 -0.535 -0.043 53.917 362.857 -1.187 252.639 -1.511 -0.382 80.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT703.300S 2018-02-10T00:47:25.000+01:00 -24.28579 -18.81507 -14.02441 -14.01581 -14.01097 -14.00735 -10.02565 -10.00622 -9.99956 -9.97557 -9.97279 -9.96662 -9.90727 -1.11460 -0.99570 -0.92661 -0.87414 -0.85872 -0.80528 -0.73008 -0.70331 -0.62911 -0.59599 -0.58562 -0.55800 -0.52380 -0.50893 -0.49561 -0.47640 -0.45537 -0.44859 -0.42717 -0.42467 -0.39711 -0.37672 -0.37171 -0.36643 -0.36092 -0.34116 -0.33410 -0.31421 -0.30968 -0.28421 -0.26295 -0.24400 -0.24158 -0.20928 -0.19931 -0.08846 -0.04978 -0.02423 0.03132 0.04385 0.07417 0.07644 0.08426 0.09082 0.11336 0.12763 0.13952 0.14806 0.15070 0.16219 0.17117 0.17386 0.18022 0.19381 0.20367 0.22545 0.23389 0.24849 0.25192 0.25552 0.25969 0.27315 0.27603 0.28945 0.29891 0.30562 0.30754 0.31890 0.33573 0.34738 0.36681 0.37487 0.38587 0.39732 0.41247 0.42997 0.43917 0.45071 0.47294 0.48688 0.49887 0.51368 0.54384 0.56689 0.57527 0.61122 0.62236 0.63230 0.65110 0.69038 0.70173 0.74429 0.76950 0.77485 0.77736 0.80315 0.82065 0.85034 0.88142 0.88630 0.90501 0.91073 0.93403 0.95474 0.97518 1.00340 1.01993 1.04109 1.06474 1.07186 1.09075 1.12256 1.16930 1.21787 1.25641 1.25890 1.33169 1.38029 1.40828 1.49156 1.68429 1.91866 22.30260 22.41946 22.45640 22.47639 22.53529 22.60218 22.65128 31.44836 31.49902 31.52004 31.54305 41.48950 52.97098 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F O N N N N C C C C C C C H H H H H H H H H -0.203695 -0.202731 -0.038908 -0.044450 -0.600421 -0.008320 -0.043137 0.123804 -0.247716 0.141574 -0.665815 -0.171375 -0.344879 0.218068 0.221150 0.212210 0.237043 0.236198 0.237381 0.249509 0.332238 0.362272 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F O N N N N C C C C C C C -0.203695 -0.202731 -0.038908 -0.044450 0.094089 -0.008320 -0.043137 0.123804 0.191502 0.141574 0.019636 0.066007 -0.095370 0.00000 1.81177373e+00 5.76152443e-01 -2.17692727e-02 1.96323936e+02 -2.54724409e+00 1.15206107e+02 -5.35318194e-01 -4.33784419e-02 5.39167688e+01 -10.2312 0.0008 0.0010 0.0011 5.1760 10.4045 15.7795 53.4030 77.2243 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3023 53.3951 77.2056 100.6450 143.2883 177.0338 200.9964 225.3660 242.9051 247.8377 321.0138 361.4723 389.6118 455.8359 515.0173 534.5310 545.5775 561.2982 566.9024 636.2851 666.6536 714.6146 777.0311 809.4741 816.9243 885.6860 924.2559 938.7387 959.7848 1023.4425 1043.4683 1094.4790 1129.3206 1136.3275 1190.4630 1228.0369 1260.7326 1303.8656 1326.5494 1346.6187 1383.2010 1389.5660 1402.9050 1450.0841 1460.2397 1473.0934 1486.1716 1508.6252 1539.5021 1602.1374 1638.7898 2978.9512 3001.4056 3037.3947 3043.4412 3098.7739 3111.9642 3177.6839 3511.9787 3683.5569 2.0197 3.8878 4.6138 5.0102 2.4038 6.0518 4.3516 11.3320 1.2096 4.3083 7.0119 4.6744 3.9877 4.3047 11.7729 1.3986 5.7428 6.3019 3.0221 4.8222 1.2130 7.0533 10.8061 1.0941 7.6944 3.8066 1.4392 1.5593 3.0330 2.5743 3.9540 3.2019 1.5697 2.8145 4.6668 3.4173 1.1458 4.2647 4.1125 1.2443 1.6219 1.7142 1.2932 3.5416 1.0393 1.0716 1.0693 2.3327 5.0476 2.4742 6.6965 1.0557 1.0366 1.0903 1.1084 1.0989 1.1019 1.0927 1.0456 1.1037 0.0002 0.0065 0.0162 0.0299 0.0291 0.1118 0.1036 0.3391 0.0420 0.1559 0.4257 0.3599 0.3566 0.5270 1.8398 0.2354 1.0071 1.1698 0.5722 1.1503 0.3176 2.1222 3.8441 0.4224 3.0254 1.7593 0.7244 0.8096 1.6461 1.5887 2.5365 2.2598 1.1795 2.1412 3.8967 3.0364 1.0730 4.2718 4.2638 1.3294 1.8283 1.9502 1.4996 4.3877 1.3057 1.3701 1.3915 3.1280 7.0485 3.7419 10.5961 5.5199 5.5017 5.9268 6.0488 6.2170 6.2871 6.5009 7.5982 8.8236 1.1468 6.1134 2.3723 3.2505 14.7435 0.6476 1.6997 1.3755 0.2638 2.8784 0.4041 9.8387 29.2050 11.8736 5.4086 134.6682 1.1314 7.1790 74.9630 2.1360 91.8687 4.8669 13.2794 4.5469 1.2614 26.9823 12.4543 17.6236 21.9553 17.8129 158.2630 304.6394 32.2841 163.9144 165.1697 68.1901 0.3048 30.5579 48.2900 32.6622 13.9841 30.7990 57.2247 18.5332 12.5312 26.3617 9.2614 68.5471 64.3561 517.3250 478.1746 43.8794 21.8691 16.3676 26.2668 29.4004 34.0199 12.7435 88.8005 80.0142 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