Gaussian 09 GINC-KIMIK2024 CBGUSER 000239613 EM64L-G09RevD.01 4-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 154.10179999999997 0 1 AuxInfo=1/0/N:7,8,12,5,4,11,6,9,10,3,2,1/CRV:6.2,7.3,8.3,9.3,10.1,11.1/rA:25OO1N1CCC3CCC3C3C2CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s2s9;s3s9;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5225.inp" -scrdir="/scratch/" chk=000239613.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 000239613 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 12 12 12 10 12 10 11 5 6 13 14 7 15 16 8 9 17 18 19 20 21 22 10 11 23 24 25 1.3754 1.4543 1.2135 1.1571 1.5401 1.5029 1.1125 1.1101 1.5246 1.1101 1.108 1.4827 1.3654 1.0973 1.0958 1.0974 1.0981 1.1109 1.1042 1.4794 1.427 1.0943 1.0943 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 5 5 5 6 6 13 4 4 4 7 7 15 4 4 8 5 5 5 17 17 18 6 6 6 20 20 21 6 6 10 1 1 2 1 1 1 23 23 24 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 10 11 11 2 9 9 23 24 25 24 25 25 116.3665 110.5644 109.4281 109.7757 111.3646 110.8751 104.6713 111.3381 109.5746 109.9174 109.7477 109.9981 106.1295 116.0474 121.164 122.7878 110.9853 112.0853 111.7202 107.3171 106.9965 107.4732 113.3224 112.8662 111.0089 107.2322 107.3415 104.5337 122.5274 121.0516 116.4197 121.2464 110.2025 128.5511 109.6973 109.5775 102.1161 110.8941 112.1112 112.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 3 3 11 11 9 9 5 5 -1 -2 179.2232 estimate D2E/DX2|estimate D2E/DX2 179.7179 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 12 12 10 10 10 6 6 6 13 13 13 14 14 14 5 5 13 13 14 14 4 4 4 15 15 15 16 16 16 4 4 4 9 9 9 4 4 8 8 6 6 11 11 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 2 9 23 24 25 7 15 16 7 15 16 7 15 16 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 10 11 10 11 1 2 1 2 -0.3246 179.6074 60.0616 -61.9012 179.124 -178.7948 59.6106 -56.6498 58.1865 -63.408 -179.6684 -56.1572 -177.7518 65.9878 94.3882 -85.9246 -143.7256 35.9616 -27.6056 152.0816 -179.9004 60.1202 -60.5728 -58.4066 -178.386 60.921 58.0012 -61.9782 177.3288 -25.7635 -147.8997 95.1186 154.5549 32.4186 -84.563 179.3932 -0.181 -0.9411 179.4848 175.8107 -4.2636 -4.5966 175.329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4534 LenP2D= 15541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.12D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00392 0.00450 0.00627 0.00955 0.00987 0.01323 0.01837 0.02013 0.02553 0.03610 0.04196 0.04425 0.04924 0.05542 0.05578 0.05599 0.06988 0.07346 0.07732 0.08152 0.08314 0.09066 0.10153 0.10662 0.12024 0.12708 0.14516 0.15882 0.15954 0.16000 0.16001 0.16004 0.16015 0.16059 0.16509 0.21190 0.21826 0.23639 0.24683 0.24995 0.25036 0.25522 0.26599 0.28111 0.29973 0.31314 0.31959 0.32394 0.32423 0.32585 0.32604 0.32870 0.33242 0.33892 0.33968 0.33991 0.34122 0.34135 0.34208 0.34321 0.34405 0.39032 0.41402 0.46105 0.50964 0.58071 0.89649 1.19861 RFO step: Lambda=-1.51631527D-06. 1 2 3 0.00244180 0.00000738 0.00000000 0.00000357 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.63616 2.79950 2.37621 2.26117 2.95208 2.86538 2.08756 2.09360 2.91534 2.09064 2.09352 2.85438 2.62426 2.08801 2.09041 2.08905 2.08643 2.07787 2.09618 2.82277 2.72600 2.08447 2.08440 2.07569 2.02040 1.95072 1.89121 1.89000 1.94386 1.90265 1.88347 1.94778 1.89834 1.91318 1.91924 1.91769 1.86570 2.01917 2.10223 2.16167 1.93576 1.94107 1.93705 1.88284 1.88144 1.88330 1.92178 1.97385 1.91051 1.93170 1.87022 1.85161 2.15769 2.08702 2.03847 2.13991 1.92405 2.21923 1.92368 1.92392 1.82490 1.90641 1.94249 1.94149 3.11162 3.12935 0.01059 -3.13174 1.02770 -1.07806 3.11694 -3.08500 1.07776 -0.95643 1.04979 -1.07063 -3.10483 -0.98892 -3.10934 1.13965 1.46941 -1.65607 -2.69556 0.46215 -0.61925 2.53846 -3.13431 1.05348 -1.04335 -1.02605 -3.12144 1.06491 1.02290 -1.07249 3.11386 -0.43969 -2.61084 1.61199 2.68517 0.51403 -1.54634 3.12953 -0.00935 0.00543 -3.13345 -3.09207 0.04875 0.04688 -3.09549 0.00001 0.00005 -0.00008 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00005 -0.00008 -0.00003 -0.00002 0.00000 0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00005 0.00001 -0.00007 -0.00003 0.00000 0.00003 0.00004 -0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00018 0.00019 -0.00019 0.00022 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -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 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00020 0.00023 -0.00020 0.00024 0.00002 0.00006 -0.00005 -0.00022 0.00024 0.00003 -0.00004 -0.00005 0.00009 -0.00001 -0.00007 0.00011 0.00002 -0.00004 -0.00008 -0.00008 -0.00007 0.00000 -0.00003 -0.00033 -0.00004 -0.00008 -0.00008 -0.00001 0.00030 -0.00007 -0.00007 0.00000 0.00012 0.00014 -0.00013 0.00007 -0.00004 0.00008 -0.00007 -0.00001 -0.00003 0.00000 0.00014 -0.00014 0.00017 -0.00003 -0.00001 -0.00005 -0.00006 -0.00003 0.00020 -0.00006 0.00001 -0.00003 -0.00020 0.00007 0.00003 0.00007 -0.00010 -0.00006 0.00000 0.00004 0.00000 -0.00001 -0.00010 -0.00001 0.00003 0.00009 0.00128 0.00213 -0.00321 0.00328 0.00091 0.00093 0.00089 -0.00029 -0.00022 -0.00020 -0.00036 -0.00028 -0.00026 -0.00017 -0.00009 -0.00007 0.00058 0.00015 0.00052 0.00010 0.00053 0.00010 -0.00014 -0.00017 -0.00010 -0.00020 -0.00023 -0.00016 -0.00028 -0.00031 -0.00024 -0.00082 -0.00089 -0.00094 -0.00038 -0.00044 -0.00050 -0.00015 -0.00037 -0.00062 -0.00084 -0.00544 0.00143 -0.00522 0.00164 -0.00010 0.00003 -0.00005 0.00018 -0.00040 -0.00010 0.00005 0.00011 -0.00015 0.00003 0.00009 -0.00020 -0.00007 0.00004 0.00008 0.00008 0.00007 0.00003 0.00001 0.00042 -0.00002 0.00006 0.00006 0.00002 -0.00018 0.00024 0.00011 0.00003 -0.00015 -0.00024 0.00001 -0.00007 0.00006 -0.00002 0.00011 -0.00004 -0.00003 -0.00010 -0.00002 0.00011 -0.00016 0.00003 0.00006 0.00004 0.00003 0.00000 -0.00014 0.00015 0.00009 -0.00011 0.00034 -0.00031 -0.00018 0.00007 0.00010 0.00016 0.00003 -0.00019 0.00006 -0.00004 0.00021 -0.00001 -0.00006 -0.00015 0.00069 0.00035 0.00022 0.00075 -0.00211 -0.00211 -0.00204 0.00070 0.00058 0.00060 0.00066 0.00054 0.00055 0.00057 0.00045 0.00046 -0.00181 -0.00125 -0.00161 -0.00105 -0.00184 -0.00128 0.00049 0.00052 0.00046 0.00059 0.00062 0.00055 0.00058 0.00061 0.00055 0.00140 0.00154 0.00178 0.00082 0.00096 0.00120 0.00004 0.00047 0.00065 0.00108 0.00483 0.00540 0.00441 0.00497 -0.00008 0.00009 -0.00009 -0.00004 -0.00016 -0.00007 0.00001 0.00006 -0.00006 0.00002 0.00002 -0.00009 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00008 -0.00006 -0.00002 -0.00001 0.00000 0.00012 0.00017 0.00004 0.00003 -0.00003 -0.00010 -0.00012 0.00000 0.00001 0.00006 0.00003 -0.00005 -0.00007 -0.00010 0.00012 -0.00002 0.00001 0.00000 0.00005 0.00000 -0.00003 -0.00003 0.00006 0.00008 0.00010 -0.00014 0.00014 -0.00025 -0.00015 0.00015 0.00000 0.00009 0.00004 -0.00015 0.00007 -0.00005 0.00011 -0.00002 -0.00004 -0.00007 0.00197 0.00247 -0.00300 0.00404 -0.00120 -0.00119 -0.00115 0.00041 0.00036 0.00039 0.00031 0.00026 0.00029 0.00041 0.00035 0.00039 -0.00124 -0.00110 -0.00109 -0.00095 -0.00132 -0.00118 0.00035 0.00035 0.00035 0.00039 0.00039 0.00039 0.00030 0.00030 0.00031 0.00058 0.00065 0.00084 0.00044 0.00051 0.00070 -0.00011 0.00010 0.00003 0.00024 -0.00061 0.00682 -0.00081 0.00662 2.63607 2.79959 2.37612 2.26113 2.95192 2.86531 2.08757 2.09367 2.91528 2.09067 2.09354 2.85429 2.62421 2.08801 2.09040 2.08905 2.08643 2.07790 2.09616 2.82286 2.72594 2.08445 2.08438 2.07569 2.02052 1.95089 1.89125 1.89004 1.94383 1.90255 1.88335 1.94778 1.89835 1.91325 1.91927 1.91764 1.86563 2.01907 2.10235 2.16164 1.93577 1.94107 1.93710 1.88284 1.88142 1.88327 1.92184 1.97394 1.91062 1.93156 1.87036 1.85137 2.15754 2.08717 2.03847 2.14001 1.92408 2.21908 1.92375 1.92387 1.82501 1.90639 1.94245 1.94142 3.11359 3.13182 0.00759 -3.12770 1.02649 -1.07924 3.11579 -3.08459 1.07812 -0.95603 1.05010 -1.07038 -3.10453 -0.98851 -3.10899 1.14004 1.46817 -1.65717 -2.69665 0.46120 -0.62056 2.53728 -3.13396 1.05383 -1.04300 -1.02566 -3.12105 1.06531 1.02320 -1.07219 3.11417 -0.43911 -2.61018 1.61283 2.68561 0.51454 -1.54564 3.12942 -0.00925 0.00546 -3.13321 -3.09268 0.05558 0.04607 -3.08887 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000060 0.007203 0.002441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.161599e-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 R23 R24 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 12 12 12 10 12 10 11 5 6 13 14 7 15 16 8 9 17 18 19 20 21 22 10 11 23 24 25 1.395 1.4814 1.2574 1.1966 1.5622 1.5163 1.1047 1.1079 1.5427 1.1063 1.1078 1.5105 1.3887 1.1049 1.1062 1.1055 1.1041 1.0996 1.1093 1.4937 1.4425 1.1031 1.103 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 5 5 5 6 6 13 4 4 4 7 7 15 4 4 8 5 5 5 17 17 18 6 6 6 20 20 21 6 6 10 1 1 2 1 1 1 23 23 24 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 10 11 11 2 9 9 23 24 25 24 25 25 115.7604 111.7683 108.3585 108.2892 111.3748 109.0138 107.9149 111.5997 108.7668 109.6173 109.9644 109.8754 106.8967 115.6897 120.4489 123.8544 110.9107 111.2154 110.9847 107.879 107.7988 107.9052 110.1101 113.0934 109.4644 110.6782 107.1555 106.0896 123.6265 119.5775 116.7958 122.6079 110.2398 127.1522 110.2187 110.2325 104.5589 109.2294 111.2962 111.2391 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A41 3 11 9 5 -1 178.2829 -DE/DX|=|0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 12 12 10 10 10 6 6 6 13 13 13 14 14 14 5 5 13 13 14 14 4 4 4 15 15 15 16 16 16 4 4 4 9 9 9 4 4 8 8 6 6 11 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 10 10 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 2 9 23 24 25 7 15 16 7 15 16 7 15 16 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 10 11 10 11 1 2 1 0.6066 -179.4352 58.8826 -61.7681 178.5875 -176.7574 61.7513 -54.7992 60.1484 -61.3429 -177.8934 -56.6609 -178.1522 65.2973 84.1907 -94.8858 -154.4441 26.4793 -35.4802 145.4432 -179.5828 60.36 -59.7797 -58.7882 -178.8453 61.0149 58.608 -61.4492 178.4111 -25.1925 -149.5899 92.36 153.8489 29.4515 -88.5986 179.3089 -0.5356 0.3109 -179.5335 -177.1625 2.7933 2.6859 -DE/DX = 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154.10179999999997 AuxInfo=1/0/N:7,8,12,5,4,11,6,9,10,3,2,1/CRV:6.2,7.3,8.3,9.3,10.1,11.1/rA:25OO1N1CCC3CCC3C3C2CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s2s9;s3s9;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327597 0.000000 3.362353 4.820778 0.000000 4.879147 4.537092 3.570898 0.000000 5.607720 5.329668 4.136268 1.562171 0.000000 3.689238 3.026568 3.523640 1.516296 2.548808 0.000000 6.979841 6.823150 4.949457 2.568022 1.542731 3.914431 0.000000 4.426018 2.894668 4.997423 2.562494 3.335052 1.510472 4.663444 0.000000 2.370453 2.466002 2.638756 2.522265 3.416192 1.388699 4.780993 2.558727 0.000000 1.394995 1.257439 3.584697 3.925976 4.735710 2.541109 6.182502 3.057388 1.493746 0.000000 2.627448 3.697409 1.196558 2.869654 3.612640 2.446835 4.713731 3.866676 1.442536 2.500998 0.000000 1.481432 2.730365 4.758305 6.264288 6.972188 4.960353 8.392327 5.410868 3.743669 2.436588 4.104754 0.000000 4.858278 4.983793 2.876706 1.104690 2.178942 2.177266 2.792879 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4.190261 1.104089 3.412739 4.072769 4.575314 6.427656 3.687241 2.471401 3.690259 2.455730 4.829279 4.108162 4.949034 0.000000 4.119261 2.248594 5.364828 3.468299 4.028863 2.189391 5.464929 1.099559 2.773960 2.752833 4.185575 4.878484 4.333780 3.716019 4.272981 3.605508 6.077982 5.631585 6.080967 1.812574 0.000000 4.773735 3.114670 5.462075 3.084970 4.150659 2.151413 5.328324 1.109250 3.067090 3.420522 4.347574 5.662014 3.850786 2.885558 4.708902 3.948289 6.163532 5.229807 5.828832 1.780996 1.765082 0.000000 2.130932 2.700182 5.339879 6.554883 7.442016 5.190987 8.861212 5.467359 4.091725 2.720539 4.613658 1.103053 6.622810 7.192290 7.107032 7.604477 9.554782 9.354315 8.951281 6.537341 4.945079 5.506273 0.000000 2.131076 2.731719 5.375734 6.558336 7.086395 5.196352 8.565966 5.456114 4.110281 2.741565 4.644448 1.103015 6.754563 7.337744 6.579264 7.128796 9.079847 9.183403 8.758686 6.397051 4.742984 5.823360 1.798555 0.000000 2.054075 3.794335 4.851523 6.920824 7.589311 5.737845 8.940805 6.357794 4.422658 3.311632 4.452552 1.098408 6.824044 7.755291 7.013098 7.883221 9.526977 9.613603 8.908377 7.362698 5.891226 6.628106 1.817501 1.816850 0.000000 1.6001033 0.5046086 0.4054422 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4513 LenP2D= 15395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.22D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.919044600504 -554.874068179597 0.044976420907 -555.089684526638 -0.215616347041 -555.114711959964 -0.025027433326 -555.191836221207 -0.077124261243 -555.197439919887 -0.005603698680 -555.197796694682 -0.000356774795 -555.197971798316 -0.000175103634 -555.197981153382 -0.000009355066 -555.197982283009 -0.000001129627 -555.198015970340 -0.000033687331 -555.198016097038 -0.000000126698 -555.198016085513 0.000000011525 -555.198016120349 -0.000000034836 -555.198016123411 -0.000000003062 -555.198016123685 -0.000000000275 -555.198016123715 -0.000000000030 -555.198016123720 -0.000000000005 -555.198016124 18 5.531008512835e+02 -2.663327548392e+03 8.708613670120e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.59513851e-01 1.12382687e+00 4.84816956e-01 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 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008026720 -0.017997090 -0.004218561 0.020997954 0.061945391 0.016170026 -0.017550730 -0.080688858 -0.029553156 -0.001431577 -0.010840646 0.009750121 0.000306477 0.001835821 -0.007912559 -0.011158442 0.001814030 0.009321792 -0.006091147 -0.001844233 -0.003470941 0.010634952 0.024272510 -0.003304167 0.007503240 -0.003558614 -0.004072721 -0.016130629 -0.043576672 -0.011649381 0.013793332 0.069774904 0.027182109 0.002822964 -0.007271827 -0.002881522 0.000947575 0.002051752 -0.004757233 0.001827158 0.003413599 -0.002914546 -0.000405296 0.000446494 0.002475538 0.000144166 0.000538605 0.000755693 -0.002784626 0.001184318 -0.004499345 -0.002365056 0.003580123 0.005443864 0.001292612 -0.005303747 0.001165186 -0.006684048 -0.002663847 0.001298505 -0.003184635 -0.004262216 0.003441712 -0.000210045 -0.001244739 0.003462629 0.005262055 0.002711061 0.003000245 0.003948570 0.004537631 -0.002982315 0.006541896 0.001146251 -0.001250971 0.080688858 0.017341802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.209098270968 -555.209143018587 -0.000044747619 -555.209141109744 0.000001908843 -555.209143525692 -0.000002415948 -555.209143594803 -0.000000069111 -555.209143636154 -0.000000041351 -555.209143638256 -0.000000002101 -555.209143638715 -0.000000000459 -555.209143638768 -0.000000000054 -555.209143638771 -0.000000000003 -555.209143639 10 5.524037049234e+02 -2.640301175865e+03 8.597918125742e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815578 -18.769301 -14.011834 -10.043196 -9.965737 -9.959708 -9.955420 -9.948774 -9.917201 -9.912069 -9.906958 -9.892907 -1.017701 -0.938788 -0.835082 -0.782957 -0.722836 -0.691172 -0.654168 -0.632908 -0.560776 -0.536170 -0.530799 -0.485809 -0.448480 -0.432776 -0.417560 -0.411444 -0.399677 -0.388924 -0.379787 -0.368879 -0.362076 -0.357712 -0.338161 -0.324762 -0.318475 -0.312874 -0.309607 -0.301142 -0.298020 -0.294114 -0.264975 -0.239964 -0.234948 -0.104233 -0.033713 -0.012942 0.038576 0.070866 0.073615 0.084758 0.090708 0.102253 0.109169 0.113240 0.123547 0.148214 0.151448 0.154227 0.163333 0.168506 0.169191 0.171055 0.178961 0.187437 0.189916 0.206973 0.218917 0.226538 0.232313 0.250130 0.256002 0.258787 0.264314 0.268684 0.285109 0.286193 0.302179 0.308981 0.314743 0.329357 0.348861 0.358747 0.370299 0.382420 0.390762 0.405206 0.406912 0.424272 0.428293 0.450436 0.466769 0.481927 0.509617 0.534262 0.536324 0.544907 0.592723 0.623544 0.633808 0.676224 0.709834 0.732413 0.737415 0.797574 0.830412 0.840364 0.851059 0.867244 0.883531 0.904262 0.939957 0.977325 1.008458 1.023241 1.031190 1.038289 1.042363 1.075715 1.085055 1.089883 1.110460 1.125821 1.141898 1.167216 1.178375 1.226053 1.247090 1.282003 1.367202 1.439395 1.658815 1.725205 22.319235 22.501496 22.526775 22.555107 22.610074 22.619468 22.630494 22.657499 22.723842 31.499754 41.500037 41.544499 29.115802 29.116961 22.047919 15.956049 15.956551 15.954216 15.958421 15.947631 15.956197 15.959052 15.954941 15.957613 2.483213 2.816425 2.167000 1.589384 1.481399 1.496624 1.590593 1.428860 1.530476 1.431032 1.686001 1.602635 1.102316 1.297425 1.524326 1.744644 0.992284 1.239071 1.309114 1.300304 1.204944 1.216130 1.168033 1.362219 1.715039 1.579315 1.395794 1.427083 1.745234 1.462944 2.303755 1.620743 2.306138 1.775373 2.091593 1.925631 2.051695 1.563497 1.135617 1.360542 1.193027 1.269675 1.205998 1.191018 1.184891 1.198225 1.982794 1.400893 1.166491 1.100960 1.123502 1.146458 1.199700 1.180536 1.628955 1.457134 1.221782 1.779331 1.280128 1.329268 1.253010 1.401891 1.482032 1.476687 1.742743 1.331946 1.990065 1.445328 1.598111 1.885607 1.703549 1.514669 1.957086 1.820507 2.230396 2.226961 1.580505 1.882537 1.887503 2.095569 1.763515 2.386093 2.056370 2.084076 1.996367 2.769147 1.924444 2.234733 1.955164 2.173592 2.663827 2.164324 2.408868 2.699566 2.701867 2.722282 3.944054 2.896295 3.202594 3.012685 2.980564 3.183276 2.988724 2.704762 2.667431 2.563410 2.670142 2.711360 2.653461 2.777372 2.710047 2.643734 2.730265 3.099808 2.699568 2.748077 2.979099 2.717963 3.448167 3.239471 5.067505 5.420022 57.414104 57.391085 57.413357 57.399103 57.385680 57.406857 57.392229 57.391510 57.391698 80.058696 105.848736 105.840865 5.524037049234D+02 PT1048.200S Sun Feb 4 15:12:46 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C H H H H H H H H H H H H H -0.260129 -0.229146 -0.005611 -0.528518 -0.357845 0.390824 -0.696181 -0.832545 0.013395 0.165581 -0.221711 -0.503073 0.240328 0.220458 0.236742 0.206163 0.228410 0.213043 0.226358 0.230564 0.286243 0.256052 0.240117 0.240090 0.240391 0.00000 -9.95971 -9.95542 -9.94877 -9.91720 -9.91207 -9.90696 -9.89291 -1.01770 -0.93879 -0.83508 -0.78296 -0.72284 -0.69117 -0.65417 -0.63291 -0.56078 -0.53617 -0.53080 -0.48581 -0.44848 -0.43278 -0.41756 -0.41144 -0.39968 -0.38892 -0.37979 -0.36888 -0.36208 -0.35771 -0.33816 -0.32476 -0.31847 -0.31287 -0.30961 -0.30114 -0.29802 -0.29411 -0.26498 -0.23996 -0.23495 -0.10423 -0.03371 -0.01294 0.03858 0.07087 0.07361 0.08476 0.09071 0.10225 0.10917 0.11324 0.12355 0.14821 0.15145 0.15423 0.16333 0.16851 0.16919 0.17105 0.17896 0.18744 0.18992 0.20697 0.21892 0.22654 0.23231 0.25013 0.25600 0.25879 0.26431 0.26868 0.28511 0.28619 0.30218 0.30898 0.31474 0.32936 0.34886 0.35875 0.37030 0.38242 0.39076 0.40521 0.40691 0.42427 0.42829 0.45044 0.46677 0.48193 0.50962 0.53426 0.53632 0.54491 0.59272 0.62354 0.63381 0.67622 0.70983 0.73241 0.73742 0.79757 0.83041 0.84036 0.85106 0.86724 0.88353 0.90426 0.93996 0.97733 1.00846 1.02324 1.03119 1.03829 1.04236 1.07571 1.08506 1.08988 1.11046 1.12582 1.14190 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13241 0.85926 0.95344 0.89478 1.00753 1.18521 1.21889 0.20343 0.38194 0.42747 1.13253 0.85916 0.97478 0.86122 1.25609 1.05610 1.06501 0.41059 0.25372 0.38565 1.16043 0.82962 0.95124 0.76944 0.82830 1.03299 0.84430 0.22155 0.16878 0.22540 1.17426 0.81413 0.72301 0.69684 0.85512 0.93336 0.88982 0.07035 0.21662 0.14736 1.17432 0.81429 0.72689 0.61179 0.85669 0.91592 0.87069 0.07005 0.17174 0.14286 1.17459 0.81378 0.76954 0.43343 0.90798 0.89309 0.69171 -0.07248 -0.10987 0.12906 1.17425 0.81438 0.72545 0.68557 0.86634 0.91691 0.92028 0.13747 0.21671 0.22308 1.17417 0.81429 0.72372 0.73997 0.95439 0.86706 0.92268 0.21074 0.15058 0.24174 1.17426 0.81398 0.74463 0.46116 0.89995 0.86058 0.87906 -0.04567 -0.02578 0.19783 1.17460 0.81378 0.80070 0.26036 0.88073 0.81778 0.75127 0.08488 0.09147 0.15119 1.17459 0.81357 0.78303 0.34805 0.78997 0.93011 0.80310 0.22878 0.14183 0.20452 1.17437 0.81431 0.75242 0.67375 0.68377 0.97238 0.97292 0.06825 0.19145 0.19722 0.51064 0.24125 0.51063 0.27406 0.51299 0.25394 0.51446 0.28407 0.51032 0.26427 0.51063 0.28018 0.50999 0.26611 0.50940 0.26710 0.50168 0.21485 0.50051 0.24600 0.50943 0.24787 0.50970 0.24863 0.51228 0.24585 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C H H H H H H H H H H H H H -0.264378 -0.254840 -0.032058 -0.520882 -0.355242 0.369163 -0.680438 -0.799338 0.040007 0.173240 -0.217557 -0.500847 0.248111 0.215312 0.233066 0.201469 0.225417 0.209198 0.223906 0.223496 0.283466 0.253490 0.242703 0.241670 0.241865 0.00000 -3.07542252e-01 1.16172863e+00 3.48662636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7817 2.9528 0.8862 3.1805 -57.0632 -83.4461 -70.6552 -5.8161 -4.5710 -3.0483 13.3250 -13.0580 -0.2670 -5.8161 -4.5710 -3.0483 67.2006 -25.6115 43.5489 -4.4769 -25.4570 -5.3305 11.2224 -9.7260 24.3734 -3.0538 -2362.1665 -822.3133 -286.8455 -20.7442 7.2039 -8.1832 -123.4149 69.8120 -98.0285 -587.3121 -457.6603 -176.1935 -35.9539 12.9196 6.2875 0 -555.2091436 6.259E-9 1.175E-4 9.9067982,-9.7082764,-0.1985218,-4.3241377,-3.3984155,-2.2663498 C01 [X(C9H13N1O2)] -0.3075423 1.1617286 0.3486626 @ 0.000024208 -0.000041704 0.000175407 0.000079364 -0.000205976 0.000274672 0.000088393 -0.000018448 -0.000078352 -0.000053052 -0.000016995 -0.000037396 0.000020061 0.000000185 0.000030029 -0.000015009 0.000015985 -0.000021016 -0.000013321 -0.000002527 0.000010486 -0.000031305 0.000008781 0.000050766 0.000180721 -0.000148354 0.000156162 -0.000269682 0.000331156 -0.000725493 -0.000120314 0.000077552 0.000183106 0.000035150 -0.000020830 0.000030779 0.000022308 0.000022556 -0.000000046 0.000009998 0.000015582 0.000007554 -0.000011471 -0.000000525 -0.000000408 -0.000002711 0.000002430 0.000001396 0.000005069 -0.000003800 0.000018693 0.000013911 -0.000012421 -0.000013674 -0.000000792 0.000023500 0.000009011 0.000000372 -0.000017793 0.000013347 -0.000000681 -0.000014359 -0.000007609 0.000018930 0.000017166 -0.000029804 0.000008459 0.000005270 -0.000046899 -0.000007443 -0.000019945 0.000002367 0.000018837 0.000003515 -0.000003077 154.10179999999997 AuxInfo=1/0/N:7,8,12,5,4,11,6,9,10,3,2,1/CRV:6.2,7.3,8.3,9.3,10.1,11.1/rA:25OO1N1CCC3CCC3C3C2CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s2s9;s3s9;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000239613 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:7,8,12,5,4,11,6,9,10,3,2,1/CRV:6.2,7.3,8.3,9.3,10.1,11.1/rA:25OO1N1CCC3CCC3C3C2CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s2s9;s3s9;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5776.inp" -scrdir="/scratch/" chk=000239613-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 000239613 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000717 0.000125 0.067662 0.018998 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.956278e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 672.8964951883 146 340 146 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:7,8,12,5,4,11,6,9,10,3,2,1/CRV:6.2,7.3,8.3,9.3,10.1,11.1/rA:25OO1N1CCC3CCC3C3C2CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s2s9;s3s9;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327597 0.000000 3.362353 4.820778 0.000000 4.879148 4.537093 3.570898 0.000000 5.607720 5.329669 4.136268 1.562171 0.000000 3.689238 3.026569 3.523640 1.516296 2.548808 0.000000 6.979841 6.823150 4.949457 2.568022 1.542730 3.914430 0.000000 4.426018 2.894668 4.997424 2.562495 3.335053 1.510472 4.663444 0.000000 2.370453 2.466002 2.638756 2.522266 3.416192 1.388699 4.780993 2.558727 0.000000 1.394995 1.257439 3.584696 3.925977 4.735710 2.541108 6.182501 3.057388 1.493746 0.000000 2.627448 3.697409 1.196558 2.869655 3.612640 2.446835 4.713731 3.866676 1.442536 2.500998 0.000000 1.481432 2.730365 4.758305 6.264289 6.972189 4.960353 8.392327 5.410869 3.743669 2.436589 4.104754 0.000000 4.858278 4.983793 2.876706 1.104690 2.178942 2.177266 2.792879 3.472963 2.676783 4.156771 2.479115 6.309584 0.000000 5.710086 5.060887 4.534205 1.107887 2.180375 2.149689 2.764914 2.653123 3.355191 4.641782 3.840846 7.035197 1.789047 0.000000 5.139222 5.217966 3.582049 2.185485 1.106320 2.799354 2.183909 3.793391 3.232894 4.479479 3.182990 6.497095 2.505602 3.088709 0.000000 5.914915 5.252153 5.000662 2.197674 1.107844 2.758618 2.183906 3.036291 3.787080 4.896699 4.311039 7.163422 3.095603 2.546479 1.778683 0.000000 7.625320 7.492463 5.627412 3.533305 2.194921 4.734837 1.104929 5.394711 5.541142 6.873034 5.451166 9.002404 3.802458 3.785636 2.528380 2.526636 0.000000 7.598557 7.191312 5.712053 2.834155 2.199730 4.221915 1.106197 4.726016 5.288061 6.673733 5.385932 8.993512 3.171136 2.575351 3.110442 2.550059 1.787464 0.000000 7.006891 7.164613 4.515412 2.825685 2.196270 4.248296 1.105475 5.246350 4.903491 6.370849 4.528436 8.467675 2.597949 3.117824 2.544003 3.108236 1.785971 1.788204 0.000000 5.413589 3.916449 5.622480 2.620571 3.023386 2.155767 4.190261 1.104089 3.412739 4.072769 4.575313 6.427656 3.687240 2.471401 3.690258 2.455730 4.829279 4.108162 4.949033 0.000000 4.119261 2.248594 5.364828 3.468300 4.028863 2.189391 5.464929 1.099559 2.773960 2.752833 4.185574 4.878484 4.333780 3.716019 4.272980 3.605508 6.077982 5.631585 6.080967 1.812574 0.000000 4.773735 3.114670 5.462075 3.084970 4.150660 2.151413 5.328324 1.109250 3.067090 3.420522 4.347574 5.662015 3.850786 2.885558 4.708902 3.948289 6.163532 5.229806 5.828833 1.780997 1.765083 0.000000 2.130932 2.700182 5.339879 6.554884 7.442017 5.190988 8.861212 5.467360 4.091725 2.720539 4.613658 1.103053 6.622810 7.192291 7.107033 7.604477 9.554783 9.354315 8.951281 6.537341 4.945079 5.506274 0.000000 2.131076 2.731720 5.375734 6.558337 7.086396 5.196352 8.565966 5.456115 4.110281 2.741565 4.644447 1.103015 6.754563 7.337744 6.579264 7.128796 9.079848 9.183403 8.758687 6.397051 4.742984 5.823361 1.798555 0.000000 2.054075 3.794335 4.851523 6.920825 7.589311 5.737845 8.940805 6.357795 4.422659 3.311632 4.452552 1.098408 6.824044 7.755291 7.013099 7.883221 9.526978 9.613603 8.908378 7.362698 5.891226 6.628106 1.817501 1.816850 0.000000 C9H13NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:7,8,12,5,4,11,6,9,10,3,2,1/CRV:6.2,7.3,8.3,9.3,10.1,11.1/rA:25OO1N1CCC3CCC3C3C2CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s2s9;s3s9;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6001033 0.5046086 0.4054422 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= 4851 NPrTT= 24601 LenC2= 4513 LenP2D= 15395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.22D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.934602952148 -554.828407357933 0.106195594215 -555.084122801539 -0.255715443605 -555.106828513123 -0.022705711585 -555.198909511768 -0.092080998644 -555.208144506830 -0.009234995063 -555.208777238159 -0.000632731329 -555.209107308085 -0.000330069926 -555.209122522994 -0.000015214909 -555.209125429885 -0.000002906891 -555.209142265442 -0.000016835558 -555.209142392820 -0.000000127377 -555.209142396958 -0.000000004139 -555.209142424470 -0.000000027512 -555.209142430299 -0.000000005828 -555.209142430674 -0.000000000375 -555.209142430702 -0.000000000028 -555.209142430716 -0.000000000014 -555.209142430736 -0.000000000020 -555.209142431 19 5.524036767546e+02 -2.640301117195e+03 8.597918028216e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178156. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.83D-15 1.28D-09 XBig12= 2.39D+02 1.00D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 2.19D+02 2.91D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 1.32D+00 1.34D-01. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 4.51D-04 2.10D-03. 41 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 4.15D-08 5.21D-05. 4 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 3.10D-12 2.08D-07. 1 vectors produced by pass 6 Test12= 5.83D-15 1.28D-09 XBig12= 6.36D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 346 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.014 7.888 124.357 3.855 0.474 71.715 217.414 23.475 273.591 11.306 0.004 113.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT880.500S Sun Feb 4 15:16:40 2018 -18.81558 -18.76930 -14.01183 -10.04319 -9.96574 -9.95971 -9.95542 -9.94877 -9.91720 -9.91207 -9.90695 -9.89291 -1.01770 -0.93879 -0.83508 -0.78296 -0.72284 -0.69117 -0.65417 -0.63291 -0.56078 -0.53617 -0.53080 -0.48581 -0.44848 -0.43278 -0.41756 -0.41144 -0.39968 -0.38893 -0.37979 -0.36888 -0.36207 -0.35771 -0.33816 -0.32476 -0.31847 -0.31288 -0.30961 -0.30114 -0.29802 -0.29411 -0.26497 -0.23996 -0.23495 -0.10423 -0.03371 -0.01294 0.03857 0.07087 0.07361 0.08476 0.09070 0.10226 0.10916 0.11323 0.12355 0.14821 0.15146 0.15422 0.16333 0.16851 0.16918 0.17106 0.17896 0.18743 0.18992 0.20696 0.21892 0.22654 0.23228 0.25013 0.25601 0.25878 0.26431 0.26868 0.28511 0.28620 0.30221 0.30902 0.31474 0.32936 0.34887 0.35877 0.37030 0.38243 0.39075 0.40518 0.40691 0.42427 0.42830 0.45042 0.46676 0.48194 0.50964 0.53425 0.53635 0.54491 0.59272 0.62355 0.63379 0.67622 0.70982 0.73239 0.73741 0.79756 0.83044 0.84040 0.85106 0.86725 0.88352 0.90427 0.93996 0.97734 1.00846 1.02327 1.03120 1.03829 1.04237 1.07572 1.08505 1.08988 1.11045 1.12582 1.14189 1.16727 1.17838 1.22607 1.24707 1.28202 1.36720 1.43941 1.65881 1.72521 22.31924 22.50150 22.52678 22.55511 22.61008 22.61947 22.63050 22.65750 22.72384 31.49976 41.50004 41.54450 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C H H H H H H H H H H H H H -0.264409 -0.254846 -0.032050 -0.520812 -0.355236 0.369239 -0.680524 -0.799329 0.039873 0.173290 -0.217527 -0.500885 0.248082 0.215307 0.233095 0.201430 0.225431 0.209218 0.223933 0.223483 0.283463 0.253485 0.242721 0.241690 0.241877 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.264409 -0.254846 -0.032050 -0.057423 0.079288 0.369239 -0.021941 -0.038898 0.039873 0.173290 -0.217527 0.225404 0.00000 -3.57226529e-01 -1.19182247e+00 1.32991589e-01 1.47014308e+02 7.88843818e+00 1.24357337e+02 3.85470581e+00 4.73993331e-01 7.17152080e+01 -31.1692 -11.4437 -0.0005 0.0003 0.0004 5.3265 11.1603 41.5299 57.9322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -30.3287 41.4247 57.8878 65.6148 86.7593 111.2871 139.4187 141.8008 179.3043 189.8662 238.5022 277.0348 279.3808 307.5646 343.0584 401.4240 458.4437 501.0891 512.7110 577.6988 626.9224 744.6812 748.7701 749.9151 849.0112 876.8623 896.4316 961.3262 1004.2509 1026.3109 1049.0890 1069.2468 1090.7831 1114.0488 1142.0129 1152.2141 1211.2458 1224.9847 1269.3938 1282.6759 1293.0068 1326.2997 1392.0956 1394.4252 1423.0692 1445.5261 1454.1750 1456.7678 1462.0326 1470.1240 1475.5366 1479.0447 1488.4682 1589.9101 1618.1274 2171.6615 2974.8653 2978.0519 2983.1218 2990.9549 3004.9745 3035.0700 3055.9374 3062.3898 3078.2483 3082.1500 3106.4071 3122.7553 3154.3183 1.6180 5.2207 3.3220 2.3328 1.7020 1.1267 4.4232 3.7261 3.0408 3.1340 1.1635 5.7722 3.3150 3.9913 3.6037 3.2611 3.5431 7.2338 6.4695 5.3737 5.1119 5.7658 2.6778 1.5274 2.6914 1.3879 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