Gaussian 09 GINC-KIMIK2074 CBGUSER 000281494 EM64L-G09RevD.01 23-Mar-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 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,10,12,5,6,9,8,7,13,11,4,3,2,1/E:(5,6)/CRV:3.3,4.3,7.3,8.2,9.3,10.3,11.3,13.1/rA:28OON1CCCC3C2C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s3s4;s7;s7;s1s9;s10;s2s11s12;s1;s2;s5;s5;s6;s6;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17268.inp" -scrdir="/scratch/" chk=000281494.chk nprocshared=4 mem=3GB #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 000281494 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 16 16 14 12 12 12 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 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 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 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 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 12 14 14 14 15 15 15 11 14 13 15 8 5 6 7 8 6 16 17 18 19 9 10 11 20 12 21 13 13 22 23 24 25 26 27 28 1.3875 1.4551 1.3889 1.4558 1.1551 1.5327 1.533 1.4967 1.4481 1.5083 1.0896 1.09 1.0899 1.0895 1.401 1.4026 1.3992 1.09 1.3963 1.0898 1.4141 1.3999 1.09 1.0961 1.0933 1.0954 1.0959 1.0935 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 A47 11 13 5 5 6 6 7 4 4 6 6 16 4 4 5 5 18 4 4 9 7 7 11 7 7 12 1 1 9 10 10 13 2 2 11 1 1 1 23 23 24 2 2 2 26 26 27 1 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 7 8 7 8 8 16 17 16 17 17 18 19 18 19 19 9 10 10 11 20 20 12 21 21 9 13 13 13 22 22 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 114.2822 113.7671 120.144 117.8574 119.9536 117.8444 112.4359 119.3389 118.6817 119.9314 119.7975 110.6127 118.6468 119.3726 119.7841 119.917 110.6403 119.6885 119.7753 120.5358 119.3174 121.3607 119.3206 120.2804 119.9571 119.7575 116.3668 123.3216 120.143 119.6156 121.1831 119.201 122.892 116.8794 120.0838 110.9977 109.0027 102.1046 111.3009 111.7003 111.3611 110.7516 109.1434 102.1583 111.2867 111.7734 111.3571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 3 3 8 8 4 4 26 26 -1 -2 179.8037 estimate D2E/DX2|estimate D2E/DX2 180.1192 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 D44 D45 D46 D47 D48 D49 D50 D51 D52 14 14 11 11 11 15 15 13 13 13 7 7 8 8 7 7 8 8 5 5 6 6 8 8 16 16 17 17 4 4 10 10 4 4 9 9 7 7 20 20 7 7 21 21 1 1 9 9 10 10 22 22 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 14 14 14 13 13 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 9 13 23 24 25 11 12 26 27 28 16 17 16 17 18 19 18 19 9 10 9 10 9 10 18 19 18 19 11 20 11 20 12 21 12 21 1 13 1 13 13 22 13 22 2 12 2 12 2 11 2 11 122.2919 -62.4312 53.1438 -69.7929 172.3118 -66.3619 118.0161 54.7556 -68.0965 173.9256 141.2077 1.0492 -2.5087 -142.6672 -0.72 -140.9291 142.6558 2.4467 -53.2012 127.0258 -122.4747 57.7523 92.3237 -87.4493 -142.9699 -0.0375 -0.0467 142.8856 -179.3802 0.2065 0.3911 179.9778 178.6021 -0.5772 -1.169 179.6517 176.4634 1.0268 -3.1318 -178.5684 0.5063 -179.2715 179.6872 -0.0906 7.7202 -176.793 -177.1736 -1.6869 176.6618 0.9101 -3.556 -179.3077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6252 LenP2D= 21205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.50D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00642 0.00822 0.00956 0.01560 0.01713 0.01921 0.01943 0.01985 0.02029 0.02067 0.02088 0.02097 0.02106 0.02116 0.02725 0.02951 0.03025 0.03485 0.03628 0.03827 0.07407 0.07570 0.08269 0.10045 0.10112 0.10396 0.10589 0.10669 0.13277 0.15902 0.15988 0.15998 0.15999 0.16000 0.16000 0.16002 0.16070 0.16139 0.17271 0.18602 0.20476 0.22385 0.23536 0.24157 0.24635 0.24977 0.24999 0.25491 0.26109 0.26948 0.28959 0.32688 0.33249 0.34113 0.34206 0.34236 0.34285 0.34426 0.34632 0.34811 0.34817 0.34820 0.34830 0.34845 0.34863 0.35348 0.37516 0.38536 0.38987 0.41753 0.43112 0.45241 0.45423 0.45937 0.47106 0.47383 0.48773 1.18195 RFO step: Lambda=-1.38817549D-06. 1 2 3 0.00190148 0.00000205 0.00000000 0.00000148 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A43 A44 A45 A46 A47 A48 A49 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 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.67091 2.80152 2.67087 2.80414 2.25879 2.93130 2.93372 2.86513 2.75007 2.88301 2.06513 2.06618 2.06617 2.06535 2.67269 2.67692 2.66474 2.06934 2.66519 2.06996 2.69545 2.66733 2.06828 2.08728 2.09056 2.07940 2.08716 2.08970 2.07937 2.00471 2.00018 2.09144 2.03237 2.08651 2.03099 2.00059 2.05191 2.02665 2.06449 2.06117 2.01147 2.02480 2.05204 2.06170 2.06432 2.01276 2.10116 2.09984 2.08192 2.10721 2.11257 2.06335 2.09919 2.08925 2.09460 2.05995 2.13270 2.08962 2.10295 2.11963 2.06048 2.13391 2.06438 2.08409 1.93919 1.91850 1.83859 1.91726 1.93099 1.91803 1.93772 1.91788 1.83849 1.91730 1.93172 1.91947 3.13757 3.14354 2.08412 -1.10350 0.98692 -1.13903 3.07865 -1.11589 2.06909 1.00576 -1.11883 3.09751 2.49294 0.00832 -0.04222 -2.52684 -0.00100 -2.48546 2.52354 0.03908 -0.93701 2.22944 -2.13990 1.02654 1.60856 -1.50818 -2.56454 0.00033 -0.00305 2.56182 -3.11591 0.03693 0.00109 -3.12926 3.09325 -0.03024 -0.02376 3.13593 3.13695 0.04021 -0.01558 -3.11232 0.00473 -3.11943 3.12817 0.00401 0.03186 3.12960 3.12666 -0.05879 3.13606 0.03658 -0.02239 -3.12187 0.00016 0.00007 -0.00006 0.00006 0.00085 -0.00005 -0.00002 0.00018 0.00015 -0.00007 0.00007 0.00007 0.00008 0.00007 0.00012 0.00018 0.00012 0.00005 0.00010 0.00006 0.00003 0.00020 0.00004 0.00010 0.00012 0.00004 0.00009 0.00012 0.00003 0.00000 0.00017 0.00003 -0.00004 0.00003 -0.00003 0.00001 0.00004 0.00002 0.00002 0.00003 -0.00007 0.00002 0.00004 0.00004 0.00001 -0.00007 0.00003 0.00003 -0.00006 0.00005 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00007 -0.00009 0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00003 -0.00004 0.00001 0.00004 0.00002 -0.00006 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00007 -0.00001 -0.00001 0.00001 0.00004 0.00002 0.00006 0.00005 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00006 0.00000 -0.00001 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00005 0.00004 -0.00007 0.00018 -0.00006 -0.00006 0.00007 0.00007 -0.00009 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00005 0.00001 0.00004 0.00005 0.00001 0.00014 -0.00011 -0.00001 0.00014 0.00001 0.00015 -0.00017 0.00007 0.00008 0.00001 0.00006 -0.00013 0.00010 0.00008 0.00007 -0.00001 -0.00015 -0.00002 0.00000 0.00002 0.00003 0.00003 -0.00006 -0.00005 0.00004 0.00001 -0.00002 0.00006 -0.00005 0.00003 0.00001 -0.00005 -0.00009 0.00008 0.00001 0.00002 -0.00006 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00008 0.00000 -0.00006 -0.00001 -0.00010 0.00050 0.00012 -0.00005 -0.00117 -0.00116 -0.00114 -0.00073 -0.00079 -0.00079 -0.00078 -0.00082 0.00000 0.00002 0.00014 0.00016 -0.00007 -0.00006 -0.00013 -0.00013 -0.00028 -0.00021 -0.00027 -0.00019 -0.00031 -0.00024 0.00018 -0.00002 0.00002 -0.00017 0.00008 0.00008 0.00001 0.00001 -0.00009 -0.00008 -0.00001 0.00000 -0.00015 0.00001 -0.00015 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00007 0.00014 -0.00010 -0.00003 0.00009 0.00003 0.00012 0.00006 0.00039 0.00025 -0.00015 0.00025 0.00038 -0.00003 0.00007 0.00040 0.00028 -0.00015 0.00015 0.00016 0.00016 0.00015 0.00026 0.00032 0.00021 0.00011 0.00020 0.00015 0.00005 0.00039 0.00008 0.00024 0.00025 0.00009 0.00017 0.00025 0.00007 -0.00010 0.00077 0.00015 -0.00036 0.00014 -0.00034 0.00026 0.00025 0.00030 0.00017 -0.00003 -0.00043 0.00020 0.00030 -0.00002 0.00014 -0.00037 0.00015 0.00008 -0.00023 0.00017 -0.00007 -0.00010 0.00004 0.00001 -0.00005 0.00021 -0.00027 0.00006 0.00012 -0.00003 -0.00008 0.00022 -0.00006 -0.00016 0.00006 0.00027 0.00005 -0.00039 0.00002 0.00001 0.00013 0.00010 -0.00007 -0.00033 0.00018 0.00001 0.00018 0.00011 -0.00106 -0.00079 0.00315 0.00341 0.00323 0.00311 0.00298 0.00102 0.00128 0.00126 -0.00021 -0.00022 -0.00039 -0.00040 0.00021 0.00014 0.00041 0.00034 0.00189 0.00188 0.00186 0.00185 0.00186 0.00185 0.00051 -0.00005 -0.00014 -0.00071 0.00006 -0.00011 0.00007 -0.00009 -0.00015 0.00017 -0.00017 0.00016 0.00016 -0.00009 0.00032 0.00007 0.00030 0.00032 -0.00003 -0.00001 -0.00019 -0.00006 0.00009 0.00022 -0.00018 -0.00032 -0.00020 -0.00034 0.00033 0.00020 -0.00011 0.00018 0.00056 -0.00009 0.00001 0.00047 0.00035 -0.00024 0.00017 0.00018 0.00018 0.00017 0.00023 0.00034 0.00023 0.00013 0.00018 0.00015 0.00008 0.00038 0.00010 0.00024 0.00030 0.00010 0.00021 0.00030 0.00008 0.00004 0.00066 0.00014 -0.00022 0.00016 -0.00018 0.00009 0.00032 0.00037 0.00018 0.00003 -0.00056 0.00030 0.00038 0.00005 0.00013 -0.00051 0.00012 0.00008 -0.00020 0.00020 -0.00004 -0.00016 -0.00001 0.00005 -0.00005 0.00020 -0.00021 0.00001 0.00015 -0.00002 -0.00013 0.00013 0.00002 -0.00015 0.00008 0.00021 0.00010 -0.00038 0.00001 0.00000 0.00012 0.00009 0.00001 -0.00033 0.00012 0.00000 0.00008 0.00061 -0.00094 -0.00084 0.00197 0.00226 0.00209 0.00238 0.00218 0.00023 0.00050 0.00045 -0.00021 -0.00020 -0.00025 -0.00024 0.00014 0.00008 0.00027 0.00021 0.00161 0.00168 0.00159 0.00165 0.00155 0.00161 0.00069 -0.00007 -0.00012 -0.00088 0.00014 -0.00003 0.00008 -0.00008 -0.00024 0.00009 -0.00018 0.00015 0.00001 -0.00008 0.00017 0.00008 0.00029 0.00028 -0.00005 -0.00005 -0.00012 0.00008 -0.00001 0.00019 -0.00009 -0.00029 -0.00008 -0.00028 2.67125 2.80173 2.67076 2.80432 2.25935 2.93121 2.93373 2.86560 2.75042 2.88277 2.06530 2.06636 2.06635 2.06552 2.67292 2.67726 2.66497 2.06947 2.66538 2.07011 2.69553 2.66771 2.06838 2.08753 2.09086 2.07950 2.08737 2.09001 2.07945 2.00475 2.00084 2.09158 2.03215 2.08667 2.03081 2.00068 2.05224 2.02702 2.06468 2.06120 2.01091 2.02511 2.05243 2.06176 2.06445 2.01224 2.10128 2.09992 2.08172 2.10741 2.11253 2.06319 2.09919 2.08930 2.09455 2.06015 2.13250 2.08963 2.10311 2.11961 2.06034 2.13405 2.06441 2.08394 1.93927 1.91872 1.83869 1.91688 1.93101 1.91803 1.93785 1.91797 1.83850 1.91697 1.93184 1.91948 3.13765 3.14415 2.08318 -1.10434 0.98889 -1.13677 3.08074 -1.11351 2.07127 1.00600 -1.11833 3.09796 2.49273 0.00812 -0.04247 -2.52708 -0.00086 -2.48538 2.52381 0.03929 -0.93539 2.23111 -2.13831 1.02819 1.61011 -1.50656 -2.56385 0.00026 -0.00317 2.56094 -3.11577 0.03691 0.00117 -3.12934 3.09301 -0.03015 -0.02395 3.13608 3.13696 0.04013 -0.01541 -3.11224 0.00502 -3.11915 3.12812 0.00396 0.03175 3.12968 3.12665 -0.05860 3.13597 0.03629 -0.02247 -3.12215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000854 0.000093 0.006323 0.001902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.151807e-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 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 12 14 14 14 15 15 15 11 14 13 15 8 5 6 7 8 6 16 17 18 19 9 10 11 20 12 21 13 13 22 23 24 25 26 27 28 1.4134 1.4825 1.4134 1.4839 1.1953 1.5512 1.5525 1.5162 1.4553 1.5256 1.0928 1.0934 1.0934 1.0929 1.4143 1.4166 1.4101 1.095 1.4104 1.0954 1.4264 1.4115 1.0945 1.1045 1.1063 1.1004 1.1045 1.1058 1.1004 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 11 13 5 5 6 6 7 4 4 6 6 16 4 4 5 5 18 4 4 9 7 7 11 7 7 12 1 1 9 10 10 13 2 2 11 1 1 1 23 23 24 2 2 2 26 26 27 1 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 7 8 7 8 8 16 17 16 17 17 18 19 18 19 19 9 10 10 11 20 20 12 21 21 9 13 13 13 22 22 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 114.8614 114.6017 119.8306 116.4462 119.5482 116.3671 114.6252 117.5659 116.1184 118.2868 118.0964 115.249 116.0127 117.5734 118.1269 118.2769 115.3225 120.3876 120.3121 119.2853 120.7342 121.0414 118.2213 120.275 119.7051 120.0117 118.0267 122.195 119.7262 120.4904 121.4457 118.0566 122.2642 118.2803 119.4094 111.1075 109.9222 105.3434 109.851 110.6378 109.8948 111.0234 109.8863 105.3378 109.8529 110.6795 109.9777 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 = 0.0|-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 A48 3 8 4 26 -1 179.7698 -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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 14 14 11 11 11 15 15 13 13 13 7 7 8 8 7 7 8 8 5 5 6 6 8 8 16 16 17 17 4 4 10 10 4 4 9 9 7 7 20 20 7 7 21 21 1 1 9 9 10 10 22 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 11 11 14 14 14 13 13 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 9 13 23 24 25 11 12 26 27 28 16 17 16 17 18 19 18 19 9 10 9 10 9 10 18 19 18 19 11 20 11 20 12 21 12 21 1 13 1 13 13 22 13 22 2 12 2 12 2 11 2 119.4115 -63.2261 56.5464 -65.2615 176.3936 -63.9358 118.5499 57.6259 -64.1043 177.4744 142.8348 0.4765 -2.4189 -144.7772 -0.0575 -142.4063 144.5881 2.2392 -53.6865 127.7373 -122.6074 58.8165 92.1639 -86.4122 -146.9372 0.019 -0.1748 146.7814 -178.5283 2.1161 0.0623 -179.2933 177.2301 -1.7329 -1.3616 179.6754 179.7337 2.3039 -0.8929 -178.3227 0.2709 -178.7301 179.2307 0.2297 1.8257 179.3129 179.1446 -3.3681 179.6829 2.0956 -1.283 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,10,12,5,6,9,8,7,13,11,4,3,2,1/E:(5,6)/CRV:3.3,4.3,7.3,8.2,9.3,10.3,11.3,13.1/rA:28OON1CCCC3C2C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s3s4;s7;s7;s1s9;s10;s2s11s12;s1;s2;s5;s5;s6;s6;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.934740 0.000000 6.237625 7.086160 0.000000 4.872271 5.678577 2.603224 0.000000 5.374028 6.595465 3.586954 1.532670 0.000000 6.018855 6.569827 3.586492 1.533012 1.508268 0.000000 3.656100 4.182164 3.461039 1.496708 2.625480 2.623263 0.000000 5.524509 6.371352 1.155117 1.448113 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13228 0.85943 0.93914 0.90797 1.14122 1.16825 1.13951 0.28147 0.33474 0.38599 1.13228 0.85944 0.93849 0.90931 1.01257 1.34598 1.09072 0.21398 0.46915 0.31673 1.16034 0.82968 0.94644 0.72400 0.86813 0.87966 1.00369 0.19322 0.20639 0.17317 1.17412 0.81411 0.72888 0.48421 0.89923 0.91933 0.85842 -0.05234 0.03566 0.00385 1.17421 0.81433 0.73430 0.63026 0.94002 0.85027 0.89919 0.21290 0.09176 0.18564 1.17421 0.81433 0.73438 0.63022 0.93314 0.88525 0.87023 0.20621 0.13922 0.14702 1.17432 0.81390 0.75221 0.42311 0.88387 0.90498 0.82677 -0.17178 -0.21326 0.10222 1.17458 0.81361 0.78315 0.30308 0.82460 0.82515 0.90596 0.22301 0.20917 0.16614 1.17432 0.81391 0.74770 0.57933 0.91599 0.91272 0.81327 0.14257 0.23652 0.23431 1.17434 0.81401 0.74925 0.55421 0.93190 0.89607 0.80759 0.13313 0.14216 0.22110 1.17436 0.81388 0.76761 0.30911 0.90189 0.83583 0.82829 -0.04314 0.02956 0.15341 1.17435 0.81400 0.75132 0.54591 0.92677 0.90049 0.80701 0.01475 0.18055 0.22279 1.17437 0.81391 0.76675 0.32408 0.78130 0.91127 0.87215 -0.04561 0.06093 0.16383 1.17433 0.81427 0.74865 0.69157 0.83801 0.92236 0.88975 0.13835 0.16281 0.16051 1.17433 0.81427 0.74891 0.69121 0.90253 0.97868 0.76760 0.17176 0.19609 0.09417 0.51278 0.23072 0.51307 0.23625 0.51274 0.23517 0.51289 0.23012 0.51254 0.21173 0.51733 0.23288 0.51315 0.23007 0.51319 0.22866 0.51828 0.25751 0.51644 0.25217 0.51416 0.23097 0.51775 0.25294 0.51662 0.25285 -2.5914 -1.7990 3.2307 4.5155 -84.5527 -82.4263 -95.3527 -4.7323 15.8663 1.9879 2.8912 5.0176 -7.9088 -4.7323 15.8663 1.9879 -64.5812 -5.0303 5.0882 -12.2000 -30.0986 23.1255 -15.9849 -1.7711 6.2125 24.5145 -3430.6957 -760.7723 -552.4076 -87.8473 176.3950 -32.8223 5.4981 1.3351 12.1009 -690.2820 -772.5663 -224.3968 35.7824 -4.6964 -34.7447 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 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,10,12,5,6,9,8,7,13,11,4,3,2,1/E:(5,6)/CRV:3.3,4.3,7.3,8.2,9.3,10.3,11.3,13.1/rA:28OON1CCCC3C2C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s3s4;s7;s7;s1s9;s10;s2s11s12;s1;s2;s5;s5;s6;s6;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.934162 0.000000 6.433433 7.223510 0.000000 4.962354 5.768685 2.650566 0.000000 5.457713 6.710472 3.620378 1.551179 0.000000 6.107902 6.694032 3.619594 1.552457 1.525624 0.000000 3.727115 4.253466 3.557937 1.516160 2.654181 2.651493 0.000000 5.666544 6.476595 1.195298 1.455274 2.556300 2.556308 2.501063 0.000000 2.420557 3.761573 4.315822 2.543323 3.220873 3.751197 1.414329 3.378551 0.000000 4.240667 3.724678 4.246761 2.544281 3.786422 3.254144 1.416565 3.330845 2.442750 0.000000 1.413386 2.486866 5.466284 3.843205 4.572189 4.961388 2.455045 4.620023 1.410122 2.828002 0.000000 3.759663 2.424926 5.396988 3.840556 4.991299 4.599991 2.451575 4.574340 2.819623 1.410360 2.450327 0.000000 2.486055 1.413365 5.919001 4.356099 5.324703 5.320216 2.840719 5.106473 2.453093 2.449810 1.426372 1.411490 0.000000 1.482502 3.107744 7.745797 5.970543 6.270584 6.886507 4.709997 6.877417 3.505596 5.063054 2.440767 4.402762 3.102373 0.000000 3.116406 1.483885 7.563682 6.534142 7.549264 7.667825 5.069337 6.997156 4.402081 4.698712 3.105381 3.501092 2.438388 3.489495 0.000000 6.160137 7.640357 3.532500 2.273618 1.092818 2.258745 3.549855 2.726000 4.002414 4.735501 5.396305 5.963235 6.250988 7.042765 8.371230 0.000000 4.956847 6.400023 4.553795 2.257189 1.093377 2.257031 2.806613 3.455039 3.000899 3.958014 4.224439 4.959856 5.086956 5.574250 7.298081 1.846366 0.000000 6.094592 6.368613 4.551368 2.257089 2.257373 1.093370 2.799957 3.453586 3.896638 3.061149 4.903066 4.276611 5.076548 6.680224 7.499689 3.155840 2.556003 0.000000 7.111398 7.616127 3.530796 2.274954 2.258727 1.092934 3.546436 2.725710 4.714503 4.016625 5.945535 5.409184 6.244578 7.950254 8.550200 2.561254 3.155164 1.847209 0.000000 2.607505 4.638187 4.362257 2.771013 3.028093 3.975043 2.190140 3.489671 1.095047 3.444443 2.155913 3.914422 3.434964 3.693025 5.123504 3.592027 2.710510 4.294596 4.902630 0.000000 5.335955 4.599432 4.214432 2.748140 4.009109 3.072071 2.178148 3.380671 3.435554 1.095378 3.923372 2.175866 3.440750 6.127271 5.586576 4.910465 4.369756 2.821977 3.601772 4.353407 0.000000 4.636026 2.610952 6.134601 4.731651 5.917488 5.330751 3.452293 5.389186 3.913817 2.190344 3.431645 1.094488 2.154863 5.124205 3.683548 6.901331 5.923121 4.899056 6.045540 5.008417 2.529273 0.000000 2.144110 2.409485 8.180963 6.377556 6.828189 7.231196 4.989225 7.305830 3.980033 5.031294 2.715245 4.113566 2.829414 1.104543 2.930350 7.691500 6.179906 6.903424 8.286905 4.417056 6.045803 4.631231 0.000000 2.130571 3.768828 7.787608 5.751464 5.808824 6.472383 4.626459 6.818510 3.498911 5.085806 2.762342 4.624603 3.521866 1.106275 4.430171 6.592131 4.981100 6.200579 7.559050 3.580876 6.099636 5.394610 1.809345 0.000000 2.066864 3.904555 8.441843 6.828449 7.063453 7.809286 5.633301 7.644524 4.334119 6.073128 3.330728 5.410859 4.057185 1.100371 3.939288 7.742230 6.347233 7.671066 8.863735 4.331921 7.152684 6.116726 1.813172 1.806419 0.000000 2.423530 2.144228 7.426174 6.444262 7.339260 7.675358 5.044258 6.877506 4.119648 4.983829 2.839251 3.981555 2.718280 2.930189 1.104479 8.079305 7.034367 7.609116 8.587586 4.636650 5.970924 4.413045 2.674172 3.968689 3.179894 0.000000 3.767317 2.130984 7.154008 6.465982 7.646670 7.660369 5.074957 6.726902 4.608302 4.600634 3.511674 3.481031 2.749606 4.423303 1.105824 8.426020 7.552325 7.572784 8.446815 5.377195 5.376994 3.558836 3.963315 5.328170 4.892416 1.808946 0.000000 3.921137 2.067965 8.651058 7.568785 8.549825 8.638211 6.081857 8.076274 5.414560 5.622662 4.064914 4.329299 3.329789 3.950072 1.100356 9.399963 8.241964 8.392372 9.534653 6.122176 6.463406 4.320445 3.192905 4.907920 4.258532 1.813564 1.806954 0.000000 1.1566313 0.3283099 0.3061071 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6225 LenP2D= 21072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.80D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.095701423872 -669.139291327258 -0.043589903386 -669.237135306825 -0.097843979567 -668.860754861541 0.376380445284 -669.258790935412 -0.398036073871 -669.297482480707 -0.038691545295 -669.297960399683 -0.000477918976 -669.298004579518 -0.000044179835 -669.298010675896 -0.000006096378 -669.297982593581 0.000028082315 -669.297982597922 -0.000000004341 -669.297982836346 -0.000000238424 -669.297982902973 -0.000000066628 -669.297982936392 -0.000000033419 -669.297982939850 -0.000000003458 -669.297982939977 -0.000000000127 -669.297982939959 0.000000000017 -669.297982940 17 6.667852597009e+02 -3.449056709658e+03 1.168503709943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01955299e+00 -7.07771446e-01 1.27106266e+00 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001479606 -0.000368903 -0.009558788 -0.005419037 -0.001267830 0.008718779 0.037610217 0.036948415 -0.073930997 0.000445266 0.002643557 -0.004331202 0.004401358 -0.015509236 -0.001704382 0.008445895 0.007197337 0.012050162 0.004795294 -0.004382695 0.003924045 -0.030763141 -0.035718576 0.069962248 0.001304825 0.003587671 -0.000241136 0.004129011 0.006791869 0.002554128 0.008759718 0.001767692 -0.005258372 0.001722725 0.002646161 0.002608893 0.004602520 0.001791362 0.007801280 -0.007025823 -0.005264308 -0.007974165 -0.010623385 -0.000217269 0.003577303 0.004591026 0.003522675 -0.002797145 -0.006014696 0.002180569 0.002597475 -0.006773491 -0.001536334 0.000296051 0.004046616 -0.000324747 -0.005125491 0.000028311 -0.002507471 -0.001238071 0.003200107 0.001956004 0.001226374 -0.002722127 0.001440587 0.000990636 -0.004193423 0.000890031 0.004142432 0.000361071 -0.005670977 0.007000364 -0.006670436 -0.005335192 0.004229174 -0.000962299 -0.002657178 -0.005856044 0.000307719 0.005788197 -0.006409200 -0.006104215 0.001608589 -0.007254350 0.073930997 0.014379658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -669.308042752577 -669.309055098320 -0.001012345743 -669.309067325861 -0.000012227542 -669.309069307432 -0.000001981571 -669.309070057797 -0.000000750364 -669.309073830376 -0.000003772579 -669.309090426429 -0.000016596053 -669.309090693024 -0.000000266594 -669.309090680116 0.000000012908 -669.309090697413 -0.000000017298 -669.309090698101 -0.000000000687 -669.309090698239 -0.000000000138 -669.309090698275 -0.000000000035 -669.309090698291 -0.000000000017 -669.309090698 14 6.659937761180e+02 -3.422791749019e+03 1.155892432097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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 V V V V V V V V V V V V V V V V V V V V V -18.789001 -18.788715 -14.008684 -9.970109 -9.969770 -9.967487 -9.946920 -9.945695 -9.944986 -9.932716 -9.928765 -9.928663 -9.917090 -9.916748 -9.916691 -0.971632 -0.951497 -0.840713 -0.814107 -0.782363 -0.697862 -0.692932 -0.642992 -0.629205 -0.605150 -0.571505 -0.556533 -0.541361 -0.493492 -0.473000 -0.458137 -0.450321 -0.440810 -0.417032 -0.406777 -0.404065 -0.395191 -0.386010 -0.384530 -0.356937 -0.350854 -0.343541 -0.340075 -0.325629 -0.319126 -0.306318 -0.297943 -0.290918 -0.278038 -0.259731 -0.255881 -0.238333 -0.217369 -0.208621 -0.054046 -0.048954 -0.012839 -0.006870 0.024921 0.049241 0.062881 0.068202 0.080133 0.094201 0.101209 0.105913 0.113234 0.115472 0.127145 0.141011 0.142654 0.153488 0.158775 0.163462 0.172690 0.174279 0.180342 0.181858 0.197422 0.214992 0.222974 0.226966 0.238368 0.242322 0.247346 0.251616 0.254077 0.261114 0.270768 0.278555 0.281028 0.293031 0.299294 0.312165 0.318525 0.325774 0.347491 0.353200 0.356200 0.368615 0.378664 0.385243 0.390882 0.396741 0.407498 0.413985 0.415488 0.429602 0.439468 0.451046 0.468957 0.478450 0.483446 0.511515 0.520785 0.535959 0.550748 0.580236 0.590188 0.604553 0.615285 0.636938 0.673068 0.689988 0.701472 0.727383 0.767481 0.787006 0.817161 0.819643 0.839366 0.853461 0.875304 0.895233 0.912725 0.916507 0.921390 0.953011 0.962459 0.980792 1.008753 1.024064 1.064685 1.067964 1.084906 1.106529 1.115099 1.120047 1.129601 1.136731 1.152127 1.162298 1.176428 1.198888 1.205815 1.258240 1.311436 1.338795 1.449420 1.715665 1.748747 22.278597 22.480158 22.506451 22.522991 22.531518 22.567904 22.592428 22.601587 22.643031 22.649987 22.703588 22.778365 31.488820 41.542586 41.558459 29.117491 29.117532 22.048068 15.955892 15.955568 15.957226 15.958483 15.958515 15.948337 15.954930 15.957683 15.956077 15.954054 15.954535 15.953159 2.434084 2.620853 1.856055 1.852719 1.569732 1.682774 1.681928 1.615074 1.611612 1.685236 1.378037 1.458482 1.600655 1.331279 1.417002 1.464657 1.328081 1.459933 1.256903 1.198721 1.280324 1.271404 1.313542 1.199388 1.413960 1.101428 1.264785 1.232244 1.380634 1.395948 1.799844 1.910134 1.781839 1.520328 1.845031 1.618315 1.587245 2.037099 1.792032 1.615278 1.498793 1.795673 1.815633 1.975265 1.935021 1.198747 1.514825 1.417560 1.465407 1.197677 1.281707 1.562376 1.474753 1.243375 1.362144 1.266326 1.201811 1.201147 1.508637 1.485129 1.100355 1.501495 1.305282 1.394254 1.787150 1.456603 1.265739 1.329399 1.425896 1.205000 1.465779 1.436575 1.447632 1.299121 1.610787 1.471422 1.922712 1.902159 1.714624 1.933718 1.872654 1.646618 1.943354 1.700135 1.532807 1.693999 1.988862 2.415720 1.947673 2.187504 1.998497 1.874914 1.881560 2.253018 1.910730 1.928978 1.481873 1.853238 1.693917 1.830343 1.950487 1.917387 2.665812 2.253255 2.479895 2.530770 2.453637 1.895441 2.114695 1.990355 2.389966 2.343182 2.178552 3.073807 2.935411 2.781071 3.089866 3.053189 2.766396 3.068533 2.971974 2.953723 2.956703 2.948869 2.931122 3.004823 2.918365 2.630604 2.586619 2.932775 2.946351 2.780707 2.643199 2.692753 2.687631 2.863500 2.632710 2.765311 2.639188 2.735137 2.838085 3.741768 2.888327 3.026829 5.401739 5.428543 57.411842 57.418871 57.391958 57.402132 57.397244 57.407856 57.407245 57.380459 57.394946 57.389985 57.399023 57.385875 80.060805 105.842854 105.840100 6.659937761180D+02 PT1424.900S 2018-03-23T11:31:55.000+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 23 24 25 26 27 28 O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.290011 -0.288648 0.015272 0.134516 -0.532870 -0.534221 0.503652 -0.228449 -0.570640 -0.423753 0.229190 -0.337930 0.177033 -0.540600 -0.539560 0.256502 0.250674 0.252087 0.256993 0.275723 0.249798 0.256782 0.258153 0.224216 0.231391 0.254860 0.229311 0.230527 0.00000 -9.96749 -9.94692 -9.94570 -9.94499 -9.93272 -9.92877 -9.92866 -9.91709 -9.91675 -9.91669 -0.97163 -0.95150 -0.84071 -0.81411 -0.78236 -0.69786 -0.69293 -0.64299 -0.62920 -0.60515 -0.57151 -0.55653 -0.54136 -0.49349 -0.47300 -0.45814 -0.45032 -0.44081 -0.41703 -0.40678 -0.40406 -0.39519 -0.38601 -0.38453 -0.35694 -0.35085 -0.34354 -0.34007 -0.32563 -0.31913 -0.30632 -0.29794 -0.29092 -0.27804 -0.25973 -0.25588 -0.23833 -0.21737 -0.20862 -0.05405 -0.04895 -0.01284 -0.00687 0.02492 0.04924 0.06288 0.06820 0.08013 0.09420 0.10121 0.10591 0.11323 0.11547 0.12714 0.14101 0.14265 0.15349 0.15878 0.16346 0.17269 0.17428 0.18034 0.18186 0.19742 0.21499 0.22297 0.22697 0.23837 0.24232 0.24735 0.25162 0.25408 0.26111 0.27077 0.27856 0.28103 0.29303 0.29929 0.31217 0.31852 0.32577 0.34749 0.35320 0.35620 0.36862 0.37866 0.38524 0.39088 0.39674 0.40750 0.41399 0.41549 0.42960 0.43947 0.45105 0.46896 0.47845 0.48345 0.51152 0.52078 0.53596 0.55075 0.58024 0.59019 0.60455 0.61528 0.63694 0.67307 0.68999 0.70147 0.72738 0.76748 0.78701 0.81716 0.81964 0.83937 0.85346 0.87530 0.89523 0.91272 0.91651 0.92139 0.95301 0.96246 0.98079 1.00875 1.02406 1.06468 1.06796 1.08491 1.10653 1.11510 1.12005 1.12960 1.13673 1.15213 1.16230 1.17643 1.19889 1.20581 1.25824 1.31144 1.33880 1.44942 1.71567 1.74875 22.27860 22.48016 22.50645 22.52299 22.53152 22.56790 22.59243 22.60159 22.64303 22.64999 22.70359 22.77836 31.48882 41.54259 41.55846 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78900 -18.78872 -14.00868 -9.97011 -9.96977 -9.96749 -9.94692 -9.94570 -9.94499 -9.93272 -9.92877 -9.92866 -9.91709 -9.91675 -9.91669 -0.97163 -0.95150 -0.84071 -0.81411 -0.78236 -0.69786 -0.69293 -0.64299 -0.62920 -0.60515 -0.57151 -0.55653 -0.54136 -0.49349 -0.47300 -0.45814 -0.45032 -0.44081 -0.41703 -0.40678 -0.40406 -0.39519 -0.38601 -0.38453 -0.35694 -0.35085 -0.34354 -0.34007 -0.32563 -0.31913 -0.30632 -0.29794 -0.29092 -0.27804 -0.25973 -0.25588 -0.23833 -0.21737 -0.20862 -0.05405 -0.04895 -0.01284 -0.00687 0.02492 0.04924 0.06288 0.06820 0.08013 0.09420 0.10121 0.10591 0.11323 0.11547 0.12714 0.14101 0.14265 0.15349 0.15878 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13233 0.85941 0.94085 0.91656 1.14039 1.15737 1.12737 0.30052 0.33930 0.38885 1.13233 0.85941 0.94080 0.91633 1.00674 1.34154 1.07655 0.23303 0.47294 0.31894 1.16044 0.82964 0.95305 0.75133 0.86077 0.87481 0.97327 0.20711 0.21975 0.18714 1.17417 0.81413 0.72663 0.50452 0.88718 0.90984 0.85608 -0.04040 0.04109 0.00948 1.17426 0.81432 0.73548 0.63909 0.93581 0.83953 0.89404 0.21580 0.08920 0.18803 1.17426 0.81431 0.73558 0.63938 0.92804 0.87970 0.86035 0.20809 0.14305 0.14429 1.17436 0.81395 0.75086 0.44276 0.87401 0.89462 0.82584 -0.17173 -0.19014 0.09313 1.17464 0.81366 0.78741 0.32812 0.81359 0.81302 0.88586 0.22188 0.20872 0.15958 1.17435 0.81393 0.74717 0.59142 0.90885 0.90692 0.81159 0.13962 0.23415 0.23310 1.17437 0.81403 0.74922 0.56872 0.92380 0.88629 0.80744 0.13023 0.14231 0.22037 1.17442 0.81392 0.76561 0.33861 0.89128 0.82799 0.82093 -0.05009 0.02371 0.15851 1.17437 0.81403 0.75091 0.55561 0.91777 0.89284 0.80976 0.01649 0.17950 0.22160 1.17442 0.81394 0.76573 0.35386 0.77060 0.90346 0.86326 -0.03643 0.05059 0.15847 1.17437 0.81431 0.74667 0.69742 0.84621 0.91233 0.86789 0.14801 0.16552 0.15786 1.17438 0.81432 0.74687 0.69815 0.90790 0.97295 0.74514 0.18038 0.19750 0.09290 0.51121 0.22823 0.51165 0.23501 0.51130 0.23397 0.51123 0.22791 0.51035 0.22013 0.51439 0.23841 0.51090 0.23641 0.50954 0.23523 0.51285 0.26515 0.51385 0.25326 0.50976 0.23529 0.51255 0.25988 0.51393 0.25467 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 26 27 28 O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.302952 -0.298624 -0.017296 0.117276 -0.525574 -0.527056 0.492343 -0.206470 -0.561085 -0.416769 0.235120 -0.332882 0.182108 -0.530609 -0.530470 0.260561 0.253345 0.254725 0.260865 0.269516 0.247198 0.252691 0.255229 0.221997 0.232888 0.254952 0.227569 0.231404 0.00000 -1.02319760e+00 -7.68602626e-01 1.27253684e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6007 -1.9536 3.2345 4.5872 -85.3258 -83.0237 -94.9055 -5.0779 15.9529 1.8173 2.4258 4.7280 -7.1538 -5.0779 15.9529 1.8173 -71.1115 -9.2272 2.7102 -16.6361 -35.0776 22.0593 -17.9981 -1.9276 6.6158 27.6105 -3551.0561 -785.0110 -561.5802 -104.8535 195.7328 -32.9297 14.1978 -1.0579 19.2912 -714.6793 -793.7230 -229.9173 36.1467 -4.5485 -41.8825 0 -669.3090907 4.87E-9 1.476E-4 1.8035572,3.5151355,-5.3186927,-3.7753297,11.860575,1.3511182 C01 [X(C12H13N1O2)] -1.0231976 -0.7686026 1.2725368 @ -0.000132889 -0.000008324 -0.000106214 0.000143873 0.000012852 -0.000044529 0.000377554 0.000396777 -0.000654847 0.000058757 -0.000090185 0.000198064 -0.000008039 0.000328534 0.000003752 -0.000086704 -0.000141605 -0.000239004 0.000025148 -0.000064733 -0.000048479 -0.000276308 -0.000363809 0.000536835 0.000004375 0.000019253 0.000054091 -0.000023569 0.000092485 0.000053446 0.000094176 0.000039516 -0.000009524 0.000088688 0.000070495 0.000050466 -0.000281569 -0.000096983 0.000018694 0.000018411 -0.000030157 -0.000132164 -0.000131708 -0.000068927 0.000118973 0.000028738 -0.000104922 -0.000008789 0.000006831 -0.000106790 0.000013095 0.000023109 0.000039811 0.000101856 0.000057322 0.000049499 0.000088630 0.000008765 -0.000047464 -0.000027518 0.000027364 0.000049490 0.000023059 -0.000029855 0.000032237 0.000004318 -0.000054308 0.000050076 0.000066001 0.000032684 -0.000046212 0.000123416 -0.000017089 -0.000037809 -0.000011580 0.000027264 -0.000055248 -0.000077743 0.000050057 0.000074156 -0.000094239 -0.000031079 0.000007990 -0.000000068 190.13389999999993 AuxInfo=1/0/N:15,14,10,12,5,6,9,8,7,13,11,4,3,2,1/E:(5,6)/CRV:3.3,4.3,7.3,8.2,9.3,10.3,11.3,13.1/rA:28OON1CCCC3C2C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s3s4;s7;s7;s1s9;s10;s2s11s12;s1;s2;s5;s5;s6;s6;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000281494 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,10,12,5,6,9,8,7,13,11,4,3,2,1/E:(5,6)/CRV:3.3,4.3,7.3,8.2,9.3,10.3,11.3,13.1/rA:28OON1CCCC3C2C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s3s4;s7;s7;s1s9;s10;s2s11s12;s1;s2;s5;s5;s6;s6;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17829.inp" -scrdir="/scratch/" chk=000281494-Freq.chk nprocshared=4 mem=3GB #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 000281494 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 16 16 14 12 12 12 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 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 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 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| 0.000648 0.000150 0.092839 0.027519 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.282993e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.5964401336 176 412 176 54 54 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 28 28 28 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 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,10,12,5,6,9,8,7,13,11,4,3,2,1/E:(5,6)/CRV:3.3,4.3,7.3,8.2,9.3,10.3,11.3,13.1/rA:28OON1CCCC3C2C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s3s4;s7;s7;s1s9;s10;s2s11s12;s1;s2;s5;s5;s6;s6;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.934163 0.000000 6.433434 7.223510 0.000000 4.962355 5.768685 2.650566 0.000000 5.457713 6.710472 3.620378 1.551180 0.000000 6.107902 6.694032 3.619594 1.552456 1.525624 0.000000 3.727116 4.253466 3.557937 1.516160 2.654181 2.651493 0.000000 5.666544 6.476595 1.195298 1.455274 2.556301 2.556307 2.501062 0.000000 2.420558 3.761572 4.315822 2.543323 3.220873 3.751197 1.414329 3.378550 0.000000 4.240667 3.724679 4.246760 2.544280 3.786422 3.254144 1.416564 3.330844 2.442750 0.000000 1.413387 2.486865 5.466284 3.843206 4.572190 4.961389 2.455045 4.620023 1.410122 2.828002 0.000000 3.759664 2.424926 5.396988 3.840556 4.991299 4.599991 2.451576 4.574340 2.819623 1.410361 2.450326 0.000000 2.486056 1.413365 5.919001 4.356099 5.324703 5.320215 2.840719 5.106472 2.453093 2.449810 1.426372 1.411490 0.000000 1.482502 3.107744 7.745797 5.970544 6.270583 6.886507 4.709997 6.877417 3.505596 5.063054 2.440767 4.402762 3.102373 0.000000 3.116406 1.483885 7.563682 6.534143 7.549264 7.667825 5.069337 6.997156 4.402081 4.698713 3.105381 3.501092 2.438389 3.489495 0.000000 6.160137 7.640357 3.532500 2.273618 1.092818 2.258745 3.549854 2.726000 4.002414 4.735500 5.396306 5.963235 6.250988 7.042765 8.371230 0.000000 4.956847 6.400023 4.553796 2.257189 1.093377 2.257032 2.806613 3.455040 3.000899 3.958013 4.224439 4.959856 5.086955 5.574249 7.298081 1.846366 0.000000 6.094592 6.368613 4.551368 2.257088 2.257373 1.093370 2.799957 3.453586 3.896638 3.061148 4.903066 4.276611 5.076548 6.680223 7.499689 3.155840 2.556003 0.000000 7.111398 7.616127 3.530795 2.274953 2.258728 1.092935 3.546436 2.725709 4.714503 4.016624 5.945536 5.409184 6.244578 7.950254 8.550200 2.561254 3.155165 1.847210 0.000000 2.607505 4.638187 4.362258 2.771014 3.028093 3.975043 2.190140 3.489671 1.095047 3.444443 2.155914 3.914423 3.434964 3.693025 5.123505 3.592026 2.710510 4.294596 4.902630 0.000000 5.335956 4.599432 4.214432 2.748140 4.009109 3.072071 2.178148 3.380671 3.435554 1.095378 3.923372 2.175866 3.440750 6.127271 5.586576 4.910465 4.369756 2.821977 3.601772 4.353406 0.000000 4.636027 2.610953 6.134601 4.731652 5.917489 5.330751 3.452294 5.389186 3.913817 2.190344 3.431645 1.094488 2.154863 5.124205 3.683549 6.901331 5.923121 4.899056 6.045540 5.008417 2.529273 0.000000 2.144111 2.409484 8.180963 6.377556 6.828189 7.231195 4.989225 7.305829 3.980033 5.031293 2.715244 4.113565 2.829414 1.104543 2.930350 7.691499 6.179905 6.903423 8.286905 4.417056 6.045802 4.631231 0.000000 2.130571 3.768828 7.787608 5.751465 5.808823 6.472383 4.626459 6.818510 3.498911 5.085806 2.762342 4.624603 3.521865 1.106274 4.430170 6.592131 4.981100 6.200579 7.559050 3.580876 6.099636 5.394610 1.809345 0.000000 2.066863 3.904554 8.441843 6.828449 7.063453 7.809286 5.633301 7.644524 4.334119 6.073127 3.330728 5.410858 4.057185 1.100371 3.939288 7.742229 6.347232 7.671066 8.863735 4.331921 7.152684 6.116726 1.813172 1.806418 0.000000 2.423530 2.144228 7.426175 6.444263 7.339260 7.675358 5.044258 6.877506 4.119648 4.983829 2.839251 3.981555 2.718281 2.930189 1.104479 8.079305 7.034367 7.609116 8.587586 4.636650 5.970925 4.413046 2.674172 3.968688 3.179894 0.000000 3.767317 2.130984 7.154008 6.465983 7.646670 7.660369 5.074958 6.726902 4.608302 4.600635 3.511674 3.481031 2.749607 4.423303 1.105824 8.426021 7.552326 7.572784 8.446816 5.377196 5.376995 3.558837 3.963316 5.328170 4.892417 1.808947 0.000000 3.921137 2.067965 8.651058 7.568785 8.549825 8.638211 6.081857 8.076274 5.414560 5.622662 4.064914 4.329299 3.329789 3.950073 1.100356 9.399962 8.241964 8.392371 9.534653 6.122176 6.463406 4.320445 3.192905 4.907920 4.258532 1.813564 1.806953 0.000000 C12H13NO2 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 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,10,12,5,6,9,8,7,13,11,4,3,2,1/E:(5,6)/CRV:3.3,4.3,7.3,8.2,9.3,10.3,11.3,13.1/rA:28OON1CCCC3C2C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s3s4;s7;s7;s1s9;s10;s2s11s12;s1;s2;s5;s5;s6;s6;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1566313 0.3283099 0.3061071 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= 6786 NPrTT= 34807 LenC2= 6225 LenP2D= 21072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.80D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.119975066119 -669.148676557679 -0.028701491560 -669.231771976955 -0.083095419275 -668.937945802374 0.293826174581 -669.284874720344 -0.346928917969 -669.308129548524 -0.023254828181 -669.308973677352 -0.000844128828 -669.309057860201 -0.000084182849 -669.309064734318 -0.000006874117 -669.309063594026 0.000001140292 -669.309062197931 0.000001396095 -669.309064001418 -0.000001803487 -669.309064007422 -0.000000006004 -669.309064050425 -0.000000043003 -669.309064054483 -0.000000004058 -669.309064054653 -0.000000000171 -669.309064054684 -0.000000000031 -669.309064055 17 6.659938262494e+02 -3.422791790622e+03 1.155892460184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094524. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.57D-15 1.15D-09 XBig12= 2.86D+02 8.92D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 8.89D+01 1.64D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 5.24D-01 7.17D-02. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 3.25D-04 1.68D-03. 57 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 3.48D-08 3.39D-05. 5 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 2.34D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 8.27D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 401 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.602 -2.882 127.021 -0.482 4.459 107.253 295.112 -9.935 237.876 7.682 20.971 205.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1319.300S 2018-03-23T11:37:33.000+01:00 -18.78900 -18.78871 -14.00868 -9.97011 -9.96977 -9.96749 -9.94692 -9.94570 -9.94498 -9.93272 -9.92877 -9.92867 -9.91709 -9.91675 -9.91669 -0.97163 -0.95150 -0.84071 -0.81411 -0.78236 -0.69786 -0.69293 -0.64299 -0.62921 -0.60515 -0.57151 -0.55653 -0.54136 -0.49349 -0.47300 -0.45814 -0.45032 -0.44081 -0.41703 -0.40678 -0.40406 -0.39519 -0.38601 -0.38453 -0.35694 -0.35086 -0.34354 -0.34007 -0.32563 -0.31913 -0.30632 -0.29794 -0.29092 -0.27804 -0.25973 -0.25588 -0.23833 -0.21737 -0.20862 -0.05404 -0.04895 -0.01284 -0.00687 0.02492 0.04924 0.06288 0.06821 0.08013 0.09421 0.10121 0.10591 0.11323 0.11547 0.12714 0.14101 0.14265 0.15348 0.15877 0.16346 0.17269 0.17428 0.18034 0.18186 0.19742 0.21499 0.22297 0.22696 0.23837 0.24232 0.24734 0.25161 0.25408 0.26111 0.27077 0.27855 0.28103 0.29303 0.29929 0.31216 0.31852 0.32577 0.34748 0.35320 0.35620 0.36861 0.37867 0.38525 0.39088 0.39674 0.40751 0.41398 0.41549 0.42960 0.43947 0.45106 0.46895 0.47845 0.48345 0.51152 0.52079 0.53595 0.55076 0.58023 0.59019 0.60455 0.61529 0.63693 0.67307 0.69002 0.70147 0.72739 0.76748 0.78700 0.81716 0.81964 0.83937 0.85346 0.87530 0.89524 0.91273 0.91650 0.92139 0.95301 0.96246 0.98080 1.00873 1.02407 1.06468 1.06797 1.08489 1.10653 1.11510 1.12004 1.12960 1.13673 1.15213 1.16230 1.17644 1.19889 1.20582 1.25824 1.31144 1.33880 1.44942 1.71566 1.74875 22.27860 22.48016 22.50645 22.52299 22.53152 22.56790 22.59243 22.60158 22.64303 22.64999 22.70359 22.77837 31.48882 41.54259 41.55846 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 26 27 28 O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.302952 -0.298634 -0.017325 0.117214 -0.525549 -0.527099 0.492344 -0.206425 -0.561075 -0.416711 0.235016 -0.332850 0.182268 -0.530679 -0.530510 0.260558 0.253344 0.254739 0.260875 0.269497 0.247189 0.252672 0.255244 0.222014 0.232901 0.254950 0.227577 0.231408 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.302952 -0.298634 -0.017325 0.117214 -0.011647 -0.011485 0.492344 -0.206425 -0.291579 -0.169523 0.235016 -0.080178 0.182268 0.179480 0.183425 0.00000 -9.84972813e-01 7.34370394e-01 -1.32195324e+00 1.82601534e+02 -2.88173775e+00 1.27020857e+02 -4.81984577e-01 4.45880058e+00 1.07253248e+02 -18.8880 -11.4961 -6.4549 -0.0005 0.0000 0.0008 2.7736 49.0293 78.6671 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 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|A|A|A|A|A|A|A|A|A -6.6184 49.0185 78.6508 105.4053 118.4333 126.6112 152.8113 161.1264 171.9157 193.0529 211.7563 246.9599 304.5595 327.1938 345.5693 360.7034 438.3642 454.6775 492.1024 538.5123 563.3086 585.0118 623.5431 655.9311 709.0261 750.7097 776.2733 806.8066 836.0310 864.8200 883.3749 899.6017 940.4049 945.9053 948.9461 958.1214 979.0505 1064.8069 1080.6402 1083.3248 1103.9608 1111.8045 1114.6552 1151.8416 1152.4773 1169.7925 1172.8334 1219.2933 1246.9919 1257.7981 1317.6546 1356.0391 1394.3122 1422.8867 1441.4114 1442.1339 1457.7597 1459.9296 1462.6520 1476.6072 1486.5420 1487.6935 1569.3626 1611.8414 2181.7694 2974.1398 2977.1435 3071.2081 3074.5708 3106.4021 3115.0783 3124.5236 3125.1563 3141.1936 3153.6795 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