Gaussian 09 GINC-KIMIK2031 CBGUSER 000284270 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1765999999999 0 1 AuxInfo=1/0/N:11,17,16,15,14,7,8,9,10,18,5,13,6,12,4,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.1,17.2,18.2/rA:30NN2N2N1C3C3C3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:s1;s2;;;s1;s5;s5;s6s7;s6s8;s5;s3;s12;s12;s13;s14;s15s16;s4s13;s7;s8;s9;s10;s11;s11;s11;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26265.inp" -scrdir="/scratch/" chk=000284270.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 000284270 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R30 R31 1 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 2 6 26 3 12 18 7 8 11 9 10 9 19 10 20 21 22 23 24 25 13 14 15 18 16 27 17 28 17 29 30 1.3392 1.4399 1.0297 1.2784 1.4312 1.1572 1.4033 1.4059 1.4933 1.4071 1.4062 1.3953 1.0893 1.3929 1.0906 1.0878 1.0943 1.0999 1.0975 1.1001 1.4151 1.4138 1.4095 1.4298 1.3904 1.0922 1.3914 1.0918 1.4033 1.0909 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 2 7 7 8 1 1 9 5 5 9 5 5 10 6 6 7 6 6 8 5 5 5 23 23 24 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 26 26 3 12 8 11 11 9 10 10 9 19 19 10 20 20 7 21 21 8 22 22 23 24 25 24 25 25 13 14 14 15 18 18 16 27 27 17 28 28 17 29 29 16 30 30 118.7859 122.7567 118.4284 114.8905 118.4168 119.2941 120.8168 119.889 116.9866 122.2997 120.7066 120.7001 120.0054 119.2944 120.8641 119.8731 119.2623 119.2627 121.0803 119.6569 119.1719 120.7343 120.0929 111.2839 112.8984 111.2124 106.9985 107.1387 106.9999 126.7991 113.7648 119.3589 119.5777 122.4357 117.9864 120.1647 119.0994 120.7356 120.4321 119.3365 120.2314 120.4944 119.8117 119.6938 119.9719 120.1209 119.9072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 18 18 13 13 1 1 -1 -2 181.4133 estimate D2E/DX2|estimate D2E/DX2 179.8154 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 26 2 2 26 26 1 2 2 8 8 11 11 7 7 11 11 7 7 7 8 8 8 1 1 10 10 1 1 9 9 5 5 19 19 5 5 20 20 3 3 14 14 3 3 13 13 12 12 18 18 12 12 27 27 13 13 28 28 14 14 29 29 1 1 1 1 1 1 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 6 6 6 6 3 12 12 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 3 9 10 9 10 12 13 14 9 19 9 19 10 20 10 20 23 24 25 23 24 25 7 21 7 21 8 22 8 22 6 21 6 21 6 22 6 22 15 18 15 18 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30 -178.8353 -0.8264 167.4483 -13.5199 -10.6477 168.3841 -178.6465 25.1897 -158.0533 -0.153 179.9327 179.9557 0.0415 -0.0431 -179.7859 179.8492 0.1064 -121.1855 -0.8455 119.445 58.9238 179.2638 -60.4456 179.0296 -1.0839 -0.0185 179.8679 -179.1694 0.4827 -0.1729 179.4792 0.1826 -179.7055 -179.9026 0.2093 0.2035 -179.4509 179.9479 0.2935 176.5534 -3.2687 -0.041 -179.8631 -177.1166 2.6883 -0.0958 179.709 0.1603 -179.8598 179.9903 -0.0298 0.1155 -179.9202 -179.6861 0.2782 -0.1425 179.9212 179.8778 -0.0585 0.0038 179.9403 -179.9606 -0.0241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7486 LenP2D= 24514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.48D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00855 0.01304 0.01492 0.01544 0.01759 0.01781 0.01890 0.01934 0.02015 0.02043 0.02053 0.02055 0.02064 0.02077 0.02088 0.02101 0.02105 0.02109 0.02123 0.02128 0.02160 0.02802 0.07171 0.07243 0.07390 0.08073 0.09742 0.14684 0.15832 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16012 0.16031 0.16147 0.21879 0.21997 0.22026 0.22517 0.22885 0.23553 0.24484 0.24514 0.24899 0.25019 0.25064 0.28047 0.33432 0.33683 0.33753 0.34014 0.34333 0.34556 0.34611 0.34716 0.34760 0.34898 0.34920 0.35139 0.37658 0.38513 0.40243 0.40972 0.41110 0.41353 0.41590 0.42737 0.43528 0.44565 0.44671 0.45042 0.45378 0.45958 0.46739 0.48641 0.54377 0.61479 0.65289 1.12728 RFO step: Lambda=-9.27619256D-08. 1 2 3 0.00171927 0.00000118 0.00000000 0.00000056 0.00000001 0.00000001 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 R30 R31 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.55214 2.67589 1.95270 2.49005 2.68667 2.26343 2.67850 2.68775 2.86892 2.67757 2.68415 2.66584 2.07162 2.65791 2.07249 2.07380 2.06754 2.09074 2.08548 2.09091 2.72289 2.68674 2.69058 2.71847 2.65796 2.06805 2.66116 2.06922 2.67662 2.06940 2.06839 2.11889 2.05888 2.10541 1.95925 1.98815 2.05598 2.11846 2.10875 2.06622 2.11944 2.09753 2.11689 2.08651 2.07979 2.13013 2.08225 2.07081 2.08949 2.09942 2.09427 2.07635 2.09710 2.10974 1.94325 1.94719 1.94254 1.88052 1.86652 1.88022 2.22122 1.99303 2.06893 2.08059 2.16077 2.04182 2.11963 2.04574 2.11781 2.11562 2.06853 2.09904 2.09504 2.09098 2.09716 2.08656 2.09346 2.10316 3.23704 3.14264 3.13833 -0.00153 3.13863 -0.00365 -0.00474 3.13617 3.13769 -0.01245 3.13165 0.00145 -3.14006 -3.13955 0.00213 -0.00095 3.14024 3.14006 -0.00194 -2.11344 -0.01179 2.08900 1.02876 3.13042 -1.05198 3.14016 -0.00110 -0.00076 3.14117 -3.13964 0.00223 0.00125 -3.14006 -0.00063 3.14063 3.14089 -0.00104 -0.00038 3.14092 -3.14158 -0.00027 -3.13821 0.00256 0.00078 3.14155 3.13914 -0.00213 -0.00018 -3.14145 -0.00077 3.14088 -3.14159 0.00006 -0.00045 3.14134 3.14080 -0.00059 0.00013 -3.14153 -3.14151 0.00001 0.00048 -3.14104 -3.14131 0.00035 0.00002 0.00000 0.00000 0.00006 0.00000 -0.00014 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00009 0.00001 -0.00003 0.00018 -0.00006 -0.00014 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00009 0.00000 0.00009 0.00012 -0.00006 0.00001 0.00001 -0.00002 0.00005 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00004 -0.00005 0.00001 0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00009 0.00008 0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00004 0.00004 -0.00002 -0.00003 0.00005 0.00020 -0.00038 0.00081 0.00071 -0.00007 -0.00011 0.00003 -0.00001 -0.00025 0.00111 0.00105 -0.00004 0.00003 -0.00004 0.00002 -0.00004 -0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00011 -0.00008 -0.00008 -0.00005 0.00003 0.00017 0.00000 0.00013 0.00010 0.00007 0.00003 0.00000 0.00006 -0.00007 0.00006 -0.00008 0.00000 0.00032 0.00006 0.00039 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00004 -0.00032 -0.00027 0.00000 -0.00007 -0.00005 -0.00012 -0.00004 -0.00005 -0.00009 -0.00011 0.00005 0.00006 0.00012 0.00013 -0.00005 0.00000 0.00003 -0.00007 0.00005 0.00002 -0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 0.00002 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 -0.00005 0.00002 0.00004 -0.00014 0.00004 0.00000 -0.00003 0.00003 0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00014 0.00013 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00009 -0.00001 0.00015 0.00023 -0.00006 0.00009 -0.00014 0.00001 0.00012 0.00011 0.00001 0.00008 0.00001 0.00005 -0.00002 -0.00005 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00003 0.00008 0.00003 -0.00007 -0.00012 -0.00005 -0.00003 0.00011 0.00012 -0.00002 0.00002 0.00005 0.00009 -0.00005 -0.00006 -0.00005 -0.00007 0.00001 0.00008 0.00012 0.00018 -0.00003 0.00002 -0.00012 -0.00008 -0.00005 -0.00005 -0.00011 -0.00011 0.00005 0.00009 0.00000 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00012 -0.00001 -0.00012 -0.00003 -0.00003 0.00000 0.00001 0.00003 -0.00002 -0.00002 -0.00005 -0.00002 -0.00003 0.00000 -0.00003 -0.00004 -0.00003 -0.00007 0.00002 0.00002 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00014 0.00002 0.00012 -0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00008 -0.00001 -0.00007 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00005 0.00002 0.00005 -0.00005 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00012 0.00012 -0.00001 -0.00002 -0.00006 0.00008 0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00029 -0.00039 0.00096 0.00094 -0.00013 -0.00002 -0.00011 0.00000 -0.00013 0.00121 0.00105 0.00004 0.00004 0.00001 0.00000 -0.00009 -0.00008 -0.00005 -0.00004 0.00000 0.00000 0.00001 -0.00004 -0.00004 -0.00003 -0.00004 -0.00005 -0.00015 -0.00016 -0.00001 0.00013 0.00010 0.00025 0.00008 0.00009 0.00008 0.00009 0.00002 -0.00013 0.00001 -0.00014 0.00001 0.00040 0.00018 0.00057 -0.00003 0.00006 -0.00017 -0.00008 -0.00006 -0.00001 -0.00043 -0.00037 0.00005 0.00001 -0.00004 -0.00008 -0.00006 -0.00004 -0.00011 -0.00009 0.00007 0.00005 0.00010 0.00008 2.55218 2.67590 1.95269 2.49016 2.68666 2.26331 2.67847 2.68772 2.86892 2.67758 2.68418 2.66582 2.07160 2.65787 2.07247 2.07377 2.06754 2.09071 2.08544 2.09088 2.72282 2.68675 2.69059 2.71840 2.65795 2.06805 2.66116 2.06922 2.67658 2.06939 2.06837 2.11874 2.05890 2.10554 1.95922 1.98813 2.05598 2.11844 2.10877 2.06629 2.11943 2.09746 2.11689 2.08650 2.07979 2.13011 2.08226 2.07081 2.08952 2.09937 2.09429 2.07640 2.09705 2.10974 1.94323 1.94722 1.94253 1.88051 1.86652 1.88021 2.22110 1.99316 2.06893 2.08058 2.16070 2.04190 2.11964 2.04576 2.11778 2.11565 2.06853 2.09901 2.09504 2.09096 2.09718 2.08654 2.09345 2.10319 3.23733 3.14225 3.13929 -0.00059 3.13850 -0.00367 -0.00485 3.13617 3.13756 -0.01124 3.13270 0.00149 -3.14002 -3.13954 0.00213 -0.00103 3.14017 3.14000 -0.00198 -2.11344 -0.01179 2.08901 1.02873 3.13038 -1.05201 3.14012 -0.00115 -0.00091 3.14101 -3.13966 0.00237 0.00135 -3.13981 -0.00055 3.14072 3.14097 -0.00095 -0.00037 3.14079 -3.14157 -0.00041 -3.13820 0.00296 0.00096 -3.14107 3.13911 -0.00207 -0.00036 -3.14153 -0.00083 3.14087 3.14117 -0.00032 -0.00040 3.14136 3.14076 -0.00067 0.00007 -3.14157 3.14156 -0.00009 0.00055 -3.14099 -3.14121 0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000018 0.009195 0.001719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.480713e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 2 6 26 3 12 18 7 8 11 9 10 9 19 10 20 21 22 23 24 25 13 14 15 18 16 27 17 28 17 29 30 1.3505 1.416 1.0333 1.3177 1.4217 1.1978 1.4174 1.4223 1.5182 1.4169 1.4204 1.4107 1.0963 1.4065 1.0967 1.0974 1.0941 1.1064 1.1036 1.1065 1.4409 1.4218 1.4238 1.4385 1.4065 1.0944 1.4082 1.095 1.4164 1.0951 1.0945 -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|-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 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 2 2 6 1 2 7 7 8 1 1 9 5 5 9 5 5 10 6 6 7 6 6 8 5 5 5 23 23 24 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 26 26 3 12 8 11 11 9 10 10 9 19 19 10 20 20 7 21 21 8 22 22 23 24 25 24 25 25 13 14 14 15 18 18 16 27 27 17 28 28 17 29 29 16 30 30 121.4033 117.9653 120.6313 112.2565 113.9124 117.7987 121.3788 120.8224 118.3854 121.4348 120.1798 121.2891 119.548 119.1629 122.0473 119.3043 118.6484 119.7189 120.288 119.9931 118.9661 120.1549 120.879 111.3399 111.5656 111.2991 107.7457 106.9436 107.7287 127.2664 114.1924 118.541 119.2092 123.803 116.9878 121.4456 117.2125 121.3418 121.2159 118.518 120.2661 120.0371 119.8046 120.1583 119.5511 119.9467 120.5022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 4 18 13 1 -1 185.4688 -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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 6 26 2 2 26 26 1 2 2 8 8 11 11 7 7 11 11 7 7 7 8 8 8 1 1 10 10 1 1 9 9 5 5 19 19 5 5 20 20 3 3 14 14 3 3 13 13 12 12 18 18 12 12 27 27 13 13 28 28 14 14 29 1 1 1 1 1 1 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 6 6 6 6 3 12 12 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 3 9 10 9 10 12 13 14 9 19 9 19 10 20 10 20 23 24 25 23 24 25 7 21 7 21 8 22 8 22 6 21 6 21 6 22 6 22 15 18 15 18 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 179.8129 -0.0877 179.8305 -0.209 -0.2715 179.689 179.7765 -0.7136 179.4302 0.0833 -179.9121 -179.8829 0.1218 -0.0543 179.9226 179.9121 -0.1111 -121.091 -0.6753 119.6908 58.9438 179.3596 -60.2743 179.9177 -0.063 -0.0434 179.9759 -179.8884 0.1279 0.0715 -179.9122 -0.0358 179.945 179.9596 -0.0596 -0.022 179.9615 -179.9991 -0.0155 -179.806 0.1466 0.0448 -180.0026 179.8592 -0.1221 -0.0106 -179.9919 -0.0439 179.9591 180.0003 0.0033 -0.0259 179.9856 179.9546 -0.0338 0.0075 -179.9965 180.0045 0.0005 0.0276 -179.9684 -179.984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1765999999999 AuxInfo=1/0/N:11,17,16,15,14,7,8,9,10,18,5,13,6,12,4,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.1,17.2,18.2/rA:30NN2N2N1C3C3C3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:s1;s2;;;s1;s5;s5;s6s7;s6s8;s5;s3;s12;s12;s13;s14;s15s16;s4s13;s7;s8;s9;s10;s11;s11;s11;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.339207 0.000000 2.206598 1.278440 0.000000 4.242552 3.253810 3.824101 0.000000 4.238386 5.054009 6.276920 6.029649 0.000000 1.439857 2.392431 3.531538 4.454700 2.799675 0.000000 3.711172 4.801632 5.895163 6.495394 1.403331 2.417925 0.000000 3.750886 4.237054 5.510385 4.703054 1.405909 2.413958 2.424175 0.000000 2.427345 3.638574 4.625008 5.838612 2.432196 1.407134 1.395304 2.803723 0.000000 2.492884 2.849781 4.123029 3.723486 2.434351 1.406216 2.807265 1.392922 2.445061 0.000000 5.731642 6.518827 7.755483 7.173248 1.493295 4.292926 2.519203 2.509761 3.802606 3.795769 0.000000 3.533302 2.329006 1.431220 3.562144 7.337020 4.721376 7.127450 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8.566912 9.089970 9.959913 10.392479 10.787778 7.917368 0.000000 4.636057 4.901897 6.172179 4.658290 2.166401 3.401291 3.413800 1.090573 3.894293 2.148177 2.715764 6.876891 6.635583 8.225491 7.817343 9.181170 9.004821 5.471686 4.317573 0.000000 2.645625 3.963692 4.714789 6.561984 3.413760 2.178048 2.152296 3.891532 1.087844 3.435346 4.670259 6.107539 6.889042 6.964747 8.279989 8.325632 8.911398 6.570215 2.466597 4.982102 0.000000 2.748799 2.567559 3.792112 2.661915 3.424711 2.178935 3.901526 2.160149 3.439210 1.094291 4.669123 4.412593 4.227912 5.779535 5.493804 6.738401 6.621737 3.191362 4.990870 2.474694 4.345291 0.000000 6.221501 6.875580 8.130962 7.344306 2.152219 4.800217 3.256025 2.823261 4.452485 4.143944 1.099879 9.054942 9.059850 10.292006 10.295157 11.370504 11.375671 8.044423 3.509340 2.759524 5.348005 4.898441 0.000000 6.236681 7.168341 8.357324 8.128443 2.170211 4.832594 2.646432 3.441165 4.039114 4.603049 1.097500 9.472488 9.672196 10.656922 11.001094 11.852755 12.012849 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4.970429 0.000000 6.272123 7.245647 8.434529 8.024016 2.180456 4.887193 2.668206 3.476818 4.076611 4.654213 1.103587 9.530550 9.651534 10.795520 10.999388 11.997560 12.094252 8.653310 2.416074 3.829897 4.759036 5.619983 1.785008 0.000000 6.269672 6.997904 8.265457 7.171449 2.179313 4.876239 3.290648 2.884817 4.506218 4.217741 1.106461 9.187146 9.087279 10.527662 10.352953 11.618885 11.543551 7.949145 3.535415 2.825825 5.408217 4.978498 1.778153 1.784886 0.000000 1.033322 2.049520 2.354254 5.188729 4.857472 2.136330 4.045297 4.569377 2.640416 3.407997 6.355241 3.771379 4.724214 4.609923 6.087279 5.992010 6.625867 4.746525 4.737527 5.527033 2.420939 3.749896 6.904293 6.696872 6.897112 0.000000 4.613507 3.835588 2.525651 5.828936 8.845892 6.009704 8.313810 8.095920 6.951303 6.694471 10.359093 2.154543 3.439287 1.094364 3.909119 2.185691 3.446336 4.687039 9.095111 8.742607 6.778926 6.300512 10.776102 10.885524 10.768301 4.375233 0.000000 6.275413 4.929966 4.723829 3.360119 9.101525 7.032694 9.355486 7.799310 8.435133 6.651883 10.349610 3.456674 2.171370 3.909956 1.094986 3.436833 2.176344 2.618985 10.418571 7.808039 8.918315 5.639548 10.460759 11.258934 10.479732 6.883927 5.003982 0.000000 6.772337 5.707335 4.557278 6.563493 10.824174 8.083787 10.492201 9.870265 9.194000 8.476263 12.301835 3.453866 3.939802 2.169952 3.434902 1.095078 2.182634 5.375975 11.361119 10.323932 9.158194 7.831912 12.628989 12.951204 12.626787 6.737409 2.520110 4.345593 0.000000 7.412986 6.114536 5.365890 5.623685 10.926840 8.486697 10.921877 9.745707 9.796757 8.456293 12.293916 3.951818 3.455647 3.439440 2.172559 2.185870 1.094543 4.612701 11.916655 9.935695 10.036977 7.570917 12.490636 13.107153 12.499953 7.719991 4.357824 2.506510 2.522125 0.000000 1.2963432 0.1748483 0.1542217 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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7479 LenP2D= 24478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.73D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 194 195 196 196 196 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -758.330534669987 -758.271773890106 0.058760779881 -758.524914993506 -0.253141103399 -758.581781303426 -0.056866309921 -758.604601910722 -0.022820607296 -758.613040256012 -0.008438345290 -758.613978825347 -0.000938569335 -758.614047765487 -0.000068940140 -758.614072186633 -0.000024421146 -758.614075000704 -0.000002814071 -758.614073764017 0.000001236686 -758.614073851532 -0.000000087515 -758.614073910596 -0.000000059063 -758.614073964235 -0.000000053639 -758.614073975267 -0.000000011032 -758.614073975595 -0.000000000327 -758.614073975621 -0.000000000027 -758.614073975624 -0.000000000003 -758.614073976 18 7.555149582817e+02 -4.008117470693e+03 1.372139793392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12675880e-03 7.22676582e-01 8.92217457e-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 26 27 28 29 30 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.021532720 -0.003257835 -0.010315370 0.011051316 -0.005894003 -0.026327646 -0.028416253 0.008816645 0.025724184 0.058603245 -0.044164161 -0.047901682 0.007261607 -0.000195245 -0.001446523 -0.015424716 0.003595309 0.015579247 0.004163519 0.000595904 0.002786186 -0.000379621 -0.000108164 -0.002563128 -0.003295869 -0.000020183 0.002827800 -0.014081050 -0.001934682 -0.006541500 0.010989195 -0.001751360 -0.005153144 0.017660854 0.003916622 0.014230522 0.004854785 -0.004162391 -0.007358955 0.004103923 0.000231001 0.005307078 -0.001481698 -0.004540911 -0.008598745 -0.010054817 0.006196258 0.004241200 -0.011436778 0.001359390 -0.003334804 -0.051784547 0.040136780 0.044324499 0.004076707 0.000658686 0.001610801 0.000479510 -0.001247797 -0.003381760 -0.001863502 0.002070768 0.005769628 -0.001042974 0.000146454 0.002185012 0.000654391 0.001704498 -0.004147784 0.002101205 0.001215648 0.003651513 0.000811673 -0.003819662 -0.002299920 -0.006590726 0.001237829 0.002202552 0.002645933 -0.000822906 0.000750514 0.000349787 -0.001234379 -0.001653437 -0.002055576 0.001567509 0.001506370 -0.003432242 -0.000295620 -0.001672710 0.058603245 0.014607068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -758.625265160627 -758.625306712223 -0.000041551595 -758.625338101986 -0.000031389763 -758.625336243639 0.000001858347 -758.625338618909 -0.000002375270 -758.625338604076 0.000000014832 -758.625338691072 -0.000000086996 -758.625338696010 -0.000000004938 -758.625338696877 -0.000000000867 -758.625338697132 -0.000000000255 -758.625338697167 -0.000000000035 -758.625338697155 0.000000000012 -758.625338697 12 7.548117353040e+02 -3.995980347378e+03 1.366492623035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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 V V V V V V V V V V V V V V V V V V V V -14.087146 -14.080198 -14.036732 -14.006698 -9.962108 -9.960283 -9.953490 -9.945840 -9.930584 -9.925887 -9.922951 -9.921000 -9.918637 -9.917550 -9.911393 -9.906838 -9.905361 -9.894519 -1.003639 -0.872549 -0.830071 -0.798509 -0.778982 -0.726732 -0.710639 -0.690492 -0.683023 -0.646877 -0.611004 -0.592078 -0.569878 -0.549487 -0.535629 -0.520916 -0.495368 -0.469984 -0.440441 -0.425155 -0.418298 -0.415848 -0.413543 -0.396920 -0.390038 -0.380104 -0.375430 -0.364795 -0.355535 -0.342127 -0.340660 -0.329033 -0.325067 -0.320137 -0.308038 -0.305929 -0.295194 -0.288148 -0.283805 -0.240243 -0.235064 -0.231487 -0.208785 -0.188610 -0.110078 -0.069143 -0.043848 -0.032439 -0.017476 -0.007345 0.029646 0.053372 0.083048 0.092643 0.095635 0.100653 0.112530 0.112895 0.124967 0.131633 0.132414 0.140241 0.145800 0.152413 0.155840 0.161532 0.176399 0.179357 0.188540 0.199096 0.204897 0.209972 0.220191 0.233918 0.245888 0.248104 0.254078 0.255950 0.269406 0.272165 0.281006 0.294769 0.295563 0.301629 0.317919 0.322254 0.323382 0.331457 0.345396 0.345644 0.349280 0.350677 0.358410 0.361094 0.373408 0.377969 0.382047 0.388221 0.393062 0.395383 0.400340 0.401447 0.408736 0.413749 0.418919 0.424950 0.429516 0.435624 0.436821 0.457806 0.459676 0.470105 0.471291 0.494497 0.514557 0.520950 0.523451 0.538704 0.568931 0.585666 0.591304 0.604357 0.614762 0.620340 0.629508 0.638718 0.653741 0.660876 0.676803 0.692183 0.712926 0.726674 0.739090 0.754319 0.777343 0.808611 0.828692 0.855468 0.890169 0.906734 0.920302 0.930700 0.943582 0.950902 0.967868 0.990178 0.996529 1.020257 1.040405 1.062889 1.072274 1.094052 1.105390 1.117056 1.139089 1.159324 1.170350 1.187690 1.246439 1.261886 1.290027 1.314010 1.330059 1.411140 1.435640 1.500231 1.505392 1.541833 22.257860 22.280736 22.510032 22.533561 22.558490 22.572486 22.608338 22.612324 22.651302 22.656653 22.681513 22.703626 22.755059 22.784099 31.369202 31.512110 31.515764 31.567112 22.046402 22.043485 22.045355 22.047697 15.954852 15.956326 15.954887 15.948061 15.954849 15.955873 15.955790 15.954370 15.956644 15.954992 15.955287 15.954862 15.954035 15.956135 2.097964 1.980929 2.173751 1.615840 1.570645 1.707564 1.655871 1.662268 1.596062 1.709264 1.638314 1.562656 1.505164 1.532812 1.561250 1.442393 1.334957 1.624374 1.315803 1.333491 1.380840 1.375713 1.394831 1.261053 1.365211 1.188573 0.931508 1.058799 1.667852 1.186492 1.547334 1.168685 1.544044 1.498133 1.228210 1.442417 1.859163 1.555862 1.277977 1.260386 1.325573 1.155365 1.998012 1.562561 1.829380 1.544787 1.359592 1.642085 1.753450 1.886095 1.758678 1.439630 1.542854 1.257954 1.705867 1.133685 1.461851 1.858220 1.337976 1.513040 1.112315 1.454313 1.969214 1.431871 1.149852 1.514622 1.703816 0.898944 1.117484 1.598330 1.273100 1.393512 1.274313 1.559540 1.431342 1.589922 1.301627 1.717419 1.335356 1.631383 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PT2544.300S 2018-03-30T03:00:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.403044 0.034234 -0.162103 -0.019789 0.477546 0.468153 -0.418760 -0.351198 -0.418603 -0.357166 -0.819103 0.058600 0.280986 -0.350413 -0.354667 -0.203571 -0.236926 -0.216669 0.237284 0.242929 0.228070 0.303164 0.232812 0.224475 0.233744 0.293523 0.258609 0.259090 0.237672 0.241119 0.00000 -9.96028 -9.95349 -9.94584 -9.93058 -9.92589 -9.92295 -9.92100 -9.91864 -9.91755 -9.91139 -9.90684 -9.90536 -9.89452 -1.00364 -0.87255 -0.83007 -0.79851 -0.77898 -0.72673 -0.71064 -0.69049 -0.68302 -0.64688 -0.61100 -0.59208 -0.56988 -0.54949 -0.53563 -0.52092 -0.49537 -0.46998 -0.44044 -0.42515 -0.41830 -0.41585 -0.41354 -0.39692 -0.39004 -0.38010 -0.37543 -0.36480 -0.35553 -0.34213 -0.34066 -0.32903 -0.32507 -0.32014 -0.30804 -0.30593 -0.29519 -0.28815 -0.28381 -0.24024 -0.23506 -0.23149 -0.20878 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S 1.15920 0.83095 0.83630 0.75037 0.94327 1.13401 1.00821 0.09876 0.39914 0.23815 1.16003 0.82994 0.91174 0.86643 0.84801 0.88191 1.08348 -0.03212 0.24425 0.18873 1.15987 0.83010 0.89438 0.82799 0.87049 0.92508 1.07703 0.00901 0.29187 0.27462 1.16040 0.82965 0.94580 0.77627 0.93828 0.84391 0.93322 0.19222 0.22985 0.20844 1.17442 0.81407 0.75833 0.38752 0.90333 0.78094 0.88609 -0.15456 0.14751 -0.14715 1.17437 0.81413 0.76672 0.29333 0.83259 0.83520 0.91549 -0.08316 0.13941 -0.16035 1.17440 0.81408 0.75312 0.54431 0.92522 0.78832 0.89539 0.16295 0.22207 0.11843 1.17440 0.81404 0.75154 0.56581 0.91229 0.78440 0.91258 -0.00374 0.23715 0.19239 1.17434 0.81414 0.74779 0.54192 0.90918 0.81294 0.90564 0.08530 0.25003 0.17028 1.17434 0.81404 0.75195 0.56299 0.96120 0.78371 0.88164 0.12637 0.20268 0.10725 1.17419 0.81433 0.72326 0.73173 0.88112 0.92416 0.92616 0.16677 0.22793 0.23577 1.17442 0.81388 0.76868 0.39034 0.87389 0.80873 0.88496 0.01782 0.17658 0.03426 1.17427 0.81402 0.75073 0.41030 0.89844 0.84507 0.88935 -0.08267 0.16645 -0.14886 1.17439 0.81406 0.75606 0.54422 0.91257 0.78002 0.92000 0.03634 0.22692 0.17547 1.17442 0.81401 0.75700 0.56042 0.90104 0.77486 0.92365 0.02872 0.22483 0.18697 1.17443 0.81415 0.75853 0.52324 0.93376 0.76841 0.89896 0.08308 0.21086 0.04093 1.17440 0.81417 0.75561 0.52614 0.93701 0.77998 0.89238 0.12686 0.20428 0.02602 1.17462 0.81360 0.79166 0.30776 0.86458 0.80408 0.84867 0.18821 0.20270 0.19392 0.51627 0.25191 0.51482 0.24681 0.51429 0.26353 0.50660 0.18237 0.50753 0.25932 0.51129 0.26623 0.50746 0.25919 0.48506 0.21225 0.51148 0.23459 0.51337 0.23003 0.51494 0.24958 0.51452 0.24714 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 29 30 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.398385 0.017604 -0.160442 -0.058031 0.449488 0.472256 -0.398290 -0.340861 -0.411561 -0.366171 -0.805426 0.056446 0.282907 -0.340044 -0.345921 -0.206334 -0.236866 -0.189799 0.231820 0.238367 0.222177 0.311029 0.233152 0.222476 0.233354 0.302699 0.253931 0.256607 0.235481 0.238338 0.00000 2.98588594e-02 4.26398957e-01 1.07828318e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0759 1.0838 2.7407 2.9482 -71.2808 -107.9278 -102.4197 -2.2558 1.6966 4.1157 22.5953 -14.0517 -8.5436 -2.2558 1.6966 4.1157 -76.7875 -81.4431 70.0138 -15.4154 -18.6192 1.7520 -8.9784 -12.9012 19.2606 5.1676 -6689.5493 -375.7320 -1028.4753 186.6933 66.9118 326.4425 -175.5348 70.4624 -159.6418 -1443.5670 -1340.1791 -225.2043 47.7949 5.2859 103.9766 0 -758.6253387 3.26E-9 2.51E-5 16.7990645,-10.4471288,-6.3519357,-1.6771199,1.2614139,3.0599552 C01 [X(C14H12N4)] 0.0298589 0.426399 1.0782832 @ 0.000035540 0.000028080 0.000016699 0.000034127 -0.000059191 -0.000019696 -0.000046475 0.000016563 -0.000005419 -0.000100402 0.000053350 0.000089120 -0.000024726 0.000000562 -0.000003975 -0.000032132 0.000009309 0.000007482 -0.000001252 -0.000003012 0.000001958 -0.000005002 0.000001974 0.000002594 0.000032950 -0.000001048 -0.000010284 0.000035711 -0.000019038 -0.000007199 0.000018586 -0.000004734 0.000002659 -0.000018685 0.000016374 0.000000873 0.000042542 0.000024120 -0.000020456 -0.000008357 -0.000008120 -0.000011736 -0.000012103 0.000006097 0.000010743 -0.000004117 -0.000000993 -0.000014096 -0.000004698 0.000002386 0.000014626 0.000090644 -0.000067260 -0.000045134 -0.000005277 -0.000005523 -0.000004989 -0.000000945 0.000001555 0.000006137 -0.000004078 -0.000002134 -0.000013717 -0.000002209 0.000016909 -0.000004094 -0.000003796 -0.000006931 0.000009703 -0.000010627 -0.000007062 -0.000011410 -0.000001732 0.000008180 0.000003622 -0.000009818 -0.000014756 0.000004274 -0.000002736 0.000003488 -0.000001156 -0.000001875 0.000005296 0.000002997 0.000005548 0.000000601 0.000000516 0.000005394 0.000004959 -0.000000639 224.1765999999999 AuxInfo=1/0/N:11,17,16,15,14,7,8,9,10,18,5,13,6,12,4,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.1,17.2,18.2/rA:30NN2N2N1C3C3C3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:s1;s2;;;s1;s5;s5;s6s7;s6s8;s5;s3;s12;s12;s13;s14;s15s16;s4s13;s7;s8;s9;s10;s11;s11;s11;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000284270 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1765999999999 0 1 AuxInfo=1/0/N:11,17,16,15,14,7,8,9,10,18,5,13,6,12,4,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.1,17.2,18.2/rA:30NN2N2N1C3C3C3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:s1;s2;;;s1;s5;s5;s6s7;s6s8;s5;s3;s12;s12;s13;s14;s15s16;s4s13;s7;s8;s9;s10;s11;s11;s11;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26967.inp" -scrdir="/scratch/" chk=000284270-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 000284270 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000117 0.000038 0.063650 0.019265 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.433036e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1116.0506510430 204 480 204 62 62 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 30 30 30 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 0 0 224.1765999999999 AuxInfo=1/0/N:11,17,16,15,14,7,8,9,10,18,5,13,6,12,4,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.1,17.2,18.2/rA:30NN2N2N1C3C3C3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:s1;s2;;;s1;s5;s5;s6s7;s6s8;s5;s3;s12;s12;s13;s14;s15s16;s4s13;s7;s8;s9;s10;s11;s11;s11;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.350533 0.000000 2.215455 1.317675 0.000000 4.250613 3.229271 3.985498 0.000000 4.264923 5.119783 6.352554 5.919436 0.000000 1.416020 2.412878 3.548312 4.407610 2.849331 0.000000 3.726446 4.856513 5.936356 6.420073 1.417400 2.445311 0.000000 3.743447 4.265706 5.570503 4.548041 1.422296 2.435325 2.431522 0.000000 2.433188 3.682271 4.643068 5.797898 2.464962 1.416910 1.410702 2.813861 0.000000 2.473970 2.861117 4.170080 3.594179 2.474704 1.420393 2.830314 1.406507 2.459399 0.000000 5.783084 6.608998 7.858551 7.062746 1.518165 4.367460 2.560226 2.557438 3.860715 3.861523 0.000000 3.505252 2.297014 1.421725 3.674488 7.385912 4.708027 7.148190 6.417987 5.928618 5.022504 8.853616 0.000000 4.178336 2.828952 2.564831 2.633331 7.471266 5.095460 7.506308 6.307429 6.455645 5.001716 8.847150 1.440892 0.000000 4.602558 3.563848 2.387344 4.990035 8.682747 5.919491 8.322594 7.784496 7.026365 6.380616 10.172235 1.421759 2.460724 0.000000 5.592297 4.245902 3.823132 3.474426 8.820644 6.513883 8.913951 7.602595 7.878945 6.345986 10.157217 2.470961 1.423792 2.815009 0.000000 5.906553 4.759367 3.705625 5.469482 9.850794 7.163891 9.596013 8.849604 8.339693 7.466052 11.311744 2.467031 2.844735 1.406535 2.440656 0.000000 6.325505 5.037018 4.271944 4.847558 9.916166 7.422763 9.863445 8.773648 8.718374 7.455193 11.308864 2.857279 2.467499 2.445200 1.408227 1.416405 0.000000 3.946729 2.697245 3.102759 1.197758 6.488610 4.486800 6.752524 5.211168 5.902438 4.033297 7.768085 2.540068 1.438550 3.808444 2.440400 4.281031 3.749334 0.000000 4.599042 5.814275 6.810716 7.515134 2.177923 3.434379 1.096255 3.429806 2.167730 3.926539 2.769772 8.083703 8.528077 9.193933 9.943841 10.505101 10.847106 7.825133 0.000000 4.627729 4.922584 6.239714 4.456395 2.180056 3.424641 3.427815 1.096716 3.910553 2.158735 2.758913 6.909108 6.575088 8.315470 7.764973 9.267242 9.027681 5.325800 4.340685 0.000000 2.660322 4.009258 4.711257 6.556620 3.455180 2.186409 2.177654 3.911263 1.097408 3.455270 4.736830 6.093871 6.838041 7.024466 8.252496 8.396195 8.944240 6.493996 2.493500 5.007960 0.000000 2.721151 2.553223 3.843341 2.504286 3.465884 2.185375 3.924406 2.180563 3.450718 1.094093 4.737423 4.416619 4.146336 5.826864 5.422853 6.780154 6.613416 3.036303 5.020625 2.493937 4.359805 0.000000 6.272730 6.996827 8.267114 7.143349 2.179756 4.878284 3.299010 2.876656 4.513508 4.213024 1.106372 9.184708 9.075935 10.529865 10.339799 11.618095 11.535766 7.929602 3.547899 2.809270 5.418423 4.970429 0.000000 6.272123 7.245647 8.434529 8.024016 2.180456 4.887193 2.668206 3.476819 4.076611 4.654214 1.103587 9.530550 9.651534 10.795519 10.999388 11.997561 12.094252 8.653309 2.416074 3.829898 4.759036 5.619983 1.785008 0.000000 6.269672 6.997904 8.265457 7.171450 2.179312 4.876239 3.290649 2.884818 4.506218 4.217741 1.106461 9.187146 9.087280 10.527662 10.352953 11.618886 11.543551 7.949145 3.535416 2.825825 5.408217 4.978498 1.778153 1.784886 0.000000 1.033322 2.049521 2.354254 5.188730 4.857472 2.136330 4.045297 4.569377 2.640415 3.407998 6.355241 3.771379 4.724215 4.609923 6.087280 5.992011 6.625867 4.746525 4.737526 5.527034 2.420938 3.749897 6.904293 6.696872 6.897112 0.000000 4.613507 3.835589 2.525652 5.828936 8.845893 6.009704 8.313810 8.095920 6.951303 6.694471 10.359093 2.154544 3.439287 1.094365 3.909120 2.185691 3.446336 4.687039 9.095112 8.742607 6.778926 6.300513 10.776102 10.885524 10.768302 4.375234 0.000000 6.275413 4.929967 4.723830 3.360119 9.101526 7.032694 9.355487 7.799310 8.435133 6.651882 10.349610 3.456674 2.171370 3.909956 1.094985 3.436832 2.176344 2.618986 10.418572 7.808039 8.918315 5.639549 10.460760 11.258934 10.479733 6.883927 5.003982 0.000000 6.772336 5.707335 4.557278 6.563493 10.824174 8.083787 10.492201 9.870264 9.194000 8.476262 12.301835 3.453866 3.939801 2.169952 3.434902 1.095078 2.182634 5.375974 11.361119 10.323932 9.158194 7.831912 12.628989 12.951204 12.626787 6.737409 2.520109 4.345593 0.000000 7.412986 6.114537 5.365890 5.623685 10.926840 8.486696 10.921877 9.745707 9.796757 8.456292 12.293916 3.951818 3.455647 3.439440 2.172559 2.185868 1.094543 4.612701 11.916655 9.935695 10.036976 7.570917 12.490635 13.107153 12.499953 7.719991 4.357823 2.506509 2.522125 0.000000 C14H12N4 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 0 0 224.1765999999999 AuxInfo=1/0/N:11,17,16,15,14,7,8,9,10,18,5,13,6,12,4,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.1,17.2,18.2/rA:30NN2N2N1C3C3C3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:s1;s2;;;s1;s5;s5;s6s7;s6s8;s5;s3;s12;s12;s13;s14;s15s16;s4s13;s7;s8;s9;s10;s11;s11;s11;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2963432 0.1748483 0.1542217 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= 8778 NPrTT= 45564 LenC2= 7479 LenP2D= 24478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.73D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 194 195 195 196 196 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -758.346455966421 -758.217522267164 0.128933699256 -758.535489356246 -0.317967089082 -758.587169207397 -0.051679851151 -758.606534572473 -0.019365365075 -758.622815616608 -0.016281044135 -758.625034789118 -0.002219172511 -758.625163660412 -0.000128871294 -758.625197737055 -0.000034076643 -758.625202007738 -0.000004270683 -758.625357878559 -0.000155870821 -758.625357959743 -0.000000081184 -758.625358062568 -0.000000102825 -758.625358130108 -0.000000067540 -758.625358164613 -0.000000034506 -758.625358165496 -0.000000000883 -758.625358165589 -0.000000000093 -758.625358165597 -0.000000000008 -758.625358165595 0.000000000003 -758.625358166 19 7.548117115552e+02 -3.995980192782e+03 1.366492472018e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941035. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.47D-15 1.08D-09 XBig12= 1.83D+03 3.61D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.47D-15 1.08D-09 XBig12= 5.47D+02 6.48D+00. 90 vectors produced by pass 2 Test12= 9.47D-15 1.08D-09 XBig12= 3.31D+00 1.99D-01. 90 vectors produced by pass 3 Test12= 9.47D-15 1.08D-09 XBig12= 1.66D-03 4.84D-03. 72 vectors produced by pass 4 Test12= 9.47D-15 1.08D-09 XBig12= 3.52D-07 5.06D-05. 18 vectors produced by pass 5 Test12= 9.47D-15 1.08D-09 XBig12= 3.91D-11 6.14D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.08D-09 XBig12= 3.62D-15 5.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.64D-14 Solved reduced A of dimension 452 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.880 -6.151 185.703 0.418 0.151 72.979 851.625 -29.949 417.747 1.557 0.377 109.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1669.100S 2018-03-30T03:07:26.000+02:00 -14.08716 -14.08020 -14.03674 -14.00670 -9.96211 -9.96028 -9.95349 -9.94585 -9.93058 -9.92589 -9.92295 -9.92100 -9.91863 -9.91755 -9.91139 -9.90684 -9.90536 -9.89452 -1.00364 -0.87255 -0.83007 -0.79851 -0.77898 -0.72673 -0.71064 -0.69049 -0.68302 -0.64688 -0.61101 -0.59208 -0.56988 -0.54949 -0.53563 -0.52092 -0.49537 -0.46999 -0.44044 -0.42515 -0.41830 -0.41585 -0.41354 -0.39692 -0.39004 -0.38011 -0.37543 -0.36479 -0.35554 -0.34213 -0.34066 -0.32903 -0.32507 -0.32014 -0.30804 -0.30593 -0.29520 -0.28815 -0.28380 -0.24025 -0.23507 -0.23149 -0.20879 -0.18861 -0.11008 -0.06915 -0.04385 -0.03244 -0.01748 -0.00735 0.02965 0.05337 0.08305 0.09265 0.09564 0.10065 0.11252 0.11288 0.12497 0.13163 0.13240 0.14024 0.14579 0.15241 0.15585 0.16152 0.17640 0.17939 0.18851 0.19908 0.20488 0.20995 0.22016 0.23390 0.24591 0.24811 0.25408 0.25593 0.26940 0.27216 0.28103 0.29476 0.29554 0.30162 0.31788 0.32223 0.32335 0.33139 0.34539 0.34564 0.34928 0.35066 0.35840 0.36106 0.37339 0.37796 0.38203 0.38822 0.39310 0.39537 0.40034 0.40145 0.40877 0.41383 0.41888 0.42498 0.42951 0.43561 0.43682 0.45780 0.45967 0.47010 0.47129 0.49449 0.51454 0.52096 0.52345 0.53869 0.56894 0.58566 0.59130 0.60435 0.61477 0.62033 0.62949 0.63870 0.65373 0.66083 0.67681 0.69216 0.71292 0.72668 0.73910 0.75432 0.77734 0.80860 0.82867 0.85545 0.89017 0.90674 0.92029 0.93070 0.94357 0.95090 0.96787 0.99018 0.99651 1.02022 1.04038 1.06290 1.07226 1.09403 1.10540 1.11702 1.13909 1.15930 1.17033 1.18770 1.24641 1.26188 1.28996 1.31400 1.33004 1.41112 1.43561 1.50022 1.50537 1.54184 22.25786 22.28074 22.51003 22.53356 22.55849 22.57248 22.60834 22.61232 22.65131 22.65666 22.68151 22.70362 22.75506 22.78410 31.36920 31.51210 31.51576 31.56711 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 29 30 N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.398354 0.017610 -0.160400 -0.057971 0.449632 0.472196 -0.398350 -0.340929 -0.411497 -0.366243 -0.805430 0.056354 0.283066 -0.340138 -0.346036 -0.206318 -0.236780 -0.189897 0.231842 0.238380 0.222162 0.311043 0.233145 0.222467 0.233349 0.302697 0.253959 0.256651 0.235475 0.238317 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 16 17 18 N N N N C C C C C C C C C C C C C C -0.095657 0.017610 -0.160400 -0.057971 0.449632 0.472196 -0.166508 -0.102550 -0.189335 -0.055200 -0.116469 0.056354 0.283066 -0.086179 -0.089386 0.029157 0.001537 -0.189897 0.00000 3.36634586e-02 -1.15945338e+00 1.24269859e-02 4.18879872e+02 -6.15122786e+00 1.85703045e+02 4.17987476e-01 1.50769710e-01 7.29786537e+01 -8.9564 -0.0011 -0.0009 -0.0007 3.0830 4.3430 25.8924 50.4479 52.3169 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 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|A|A|A|A|A|A 25.7894 50.4299 52.2051 54.3387 88.9677 139.3152 141.6834 175.0235 192.0951 194.2949 232.7712 295.7628 319.7761 347.0373 390.5088 393.6506 408.3438 429.9088 510.1381 516.0984 519.2449 548.3216 575.5960 604.4460 629.8295 654.0646 708.4402 717.1209 734.7234 759.9261 771.0758 775.0146 818.0373 830.6001 857.6017 892.0220 919.6422 945.1272 966.7188 988.1355 995.2834 996.9127 1004.7072 1035.6782 1047.4750 1103.3046 1126.6477 1170.9191 1172.1845 1187.4340 1190.8684 1223.2173 1224.3611 1264.7729 1278.3636 1316.4647 1337.8151 1373.8722 1381.4578 1398.6206 1420.0157 1428.3647 1462.2421 1469.7364 1472.7048 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