Gaussian 09 GINC-KIMIK2064 CBGUSER 000129767 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.14389999999992 0 1 AuxInfo=1/0/N:13,15,14,16,10,8,6,12,7,9,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:26ONN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2;s3s6;s7;s4s8;s6;s2s3s5;s1s9s10;s2;s8;s14;s4s15;s10;s13;s13;s13;s14;s15;s5;s5;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10864.inp" -scrdir="/scratch/" chk=000129767.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000129767 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 13 13 13 14 14 15 15 16 12 26 6 11 13 7 11 9 16 11 23 24 7 10 8 9 14 12 12 17 18 19 20 15 21 16 22 25 1.37 0.9731 1.3709 1.3666 1.447 1.3786 1.3139 1.3458 1.355 1.3541 1.0152 1.0148 1.3903 1.3919 1.418 1.4133 1.4042 1.3933 1.4025 1.0842 1.0933 1.0909 1.0933 1.3864 1.0867 1.3825 1.0837 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 11 7 9 11 11 23 2 2 7 3 3 6 7 7 9 4 4 8 6 6 12 2 2 3 1 1 9 2 2 2 18 18 19 8 8 15 14 14 16 4 4 15 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 26 11 13 13 11 16 23 24 24 7 10 10 6 8 8 9 14 14 8 12 12 12 17 17 3 5 5 9 10 10 18 19 20 19 20 20 15 21 21 16 22 22 15 25 25 108.3404 107.7499 125.5406 126.7095 105.1669 118.2448 121.1419 123.409 115.449 104.6206 132.2763 123.1031 110.5704 130.8265 118.6031 119.9772 120.8332 119.1896 121.0963 120.3771 118.5266 116.9048 122.2792 120.816 111.8922 119.5439 128.5638 119.5759 117.5389 122.8852 108.3418 110.7663 108.3478 109.3476 110.7029 109.3267 119.3905 121.2218 119.3877 117.6431 121.1601 121.1968 124.4357 114.9016 120.6627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 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 D64 26 26 11 11 13 13 6 6 13 13 6 6 6 11 11 11 11 11 7 7 16 16 9 9 23 23 24 24 2 2 10 10 2 2 7 7 3 3 6 6 7 7 14 14 7 7 9 9 4 4 8 8 6 6 17 17 8 8 21 21 14 14 22 22 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 6 6 6 6 11 11 11 11 13 13 13 13 13 13 7 7 11 11 9 9 16 16 11 11 11 11 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 9 10 7 10 7 10 3 5 3 5 18 19 20 18 19 20 6 8 2 5 8 12 15 25 2 3 2 3 3 8 3 8 12 17 12 17 9 14 9 14 4 12 4 12 15 21 15 21 1 10 1 10 1 9 1 9 16 22 16 22 4 25 4 25 0.0 -179.9908 0.0041 179.9956 -179.9866 0.0049 0.003 179.9455 179.9936 -0.0639 -119.8142 0.1192 120.0308 60.1968 -179.8697 -59.9582 0.0115 179.9922 -0.0088 -179.9448 0.01 -179.991 -0.0098 179.9965 -179.9508 -0.0191 0.0213 179.953 -0.0097 -179.9931 179.9978 0.0145 179.9908 0.0 -0.019 179.9902 -179.9793 0.0161 0.0001 179.9956 179.9901 -0.009 -0.0055 179.9955 -179.9954 0.0027 0.0001 179.9982 0.0148 -179.9949 -179.9862 0.0041 179.9999 0.0094 -0.0091 -179.9996 0.0004 -179.9982 -179.9977 0.0037 0.0045 179.9979 -179.9969 -0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 156 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 26 26 26 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= 35346 LenC2= 6236 LenP2D= 21470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.51D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01071 0.01636 0.01956 0.01973 0.02024 0.02074 0.02089 0.02104 0.02110 0.02137 0.02148 0.02155 0.02157 0.02243 0.02274 0.02290 0.02299 0.02300 0.02310 0.02323 0.02380 0.07317 0.07631 0.12346 0.15477 0.16000 0.16000 0.16000 0.16000 0.16000 0.16114 0.16330 0.17512 0.22041 0.22217 0.23345 0.23962 0.24505 0.24993 0.25000 0.25000 0.25111 0.25717 0.27896 0.34435 0.34474 0.34673 0.35193 0.35380 0.35485 0.35557 0.37354 0.38863 0.40048 0.41492 0.43108 0.43937 0.44787 0.45120 0.45222 0.45618 0.45936 0.47065 0.48033 0.49079 0.49917 0.51390 0.52828 0.53997 0.55202 0.56969 0.61357 RFO step: Lambda=-2.05516475D-06. 1 2 0.00055355 0.00000023 0.00000020 0.00000002 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 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 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 D64 2.62861 1.90565 2.66886 2.66168 2.76185 2.66879 2.54409 2.61481 2.54799 2.61018 1.91880 1.91621 2.69556 2.68394 2.69535 2.73011 2.70043 2.73441 2.64088 2.06657 2.09147 2.07968 2.09146 2.64618 2.06833 2.70501 2.06811 2.07060 1.82505 1.85589 2.22418 2.20311 1.81939 2.05869 2.04746 2.14241 2.09331 1.83256 2.28353 2.16710 1.93950 2.25840 2.08529 2.04250 2.19973 2.04095 2.15266 2.01097 2.11956 2.03500 2.15910 2.08908 1.97743 2.12621 2.17955 2.04134 2.12492 2.11692 1.94365 1.90802 1.94345 1.88042 1.90586 1.88029 2.08325 2.07620 2.12374 2.08884 2.11239 2.08195 2.14199 2.03667 2.10453 -0.00004 3.14151 0.00006 -3.14152 -3.14153 0.00007 -0.00007 3.14155 3.14152 -0.00005 -2.07367 0.00217 2.07773 1.06793 -3.13941 -1.06385 0.00000 3.14159 0.00004 -3.14158 -0.00001 3.14159 0.00000 -3.14159 3.14147 -0.00009 -0.00045 3.14118 -0.00004 3.14155 3.14155 -0.00005 -3.14155 0.00011 0.00005 -3.14147 -3.14158 0.00002 0.00002 -3.14158 -3.14158 0.00001 0.00001 -3.14158 3.14159 -0.00001 -0.00001 3.14159 -0.00005 3.14158 3.14154 -0.00001 -3.14157 -0.00002 -0.00004 3.14151 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00008 0.00032 -0.00011 -0.00027 -0.00001 -0.00013 -0.00011 -0.00032 -0.00006 -0.00004 0.00000 0.00005 -0.00015 0.00019 0.00015 -0.00020 -0.00016 -0.00020 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00017 -0.00003 -0.00007 -0.00001 0.00000 0.00049 0.00004 -0.00004 -0.00001 -0.00005 0.00000 0.00013 0.00005 -0.00017 -0.00006 0.00003 0.00004 0.00004 0.00015 -0.00018 0.00010 -0.00019 0.00009 0.00005 -0.00018 0.00013 0.00005 -0.00014 0.00008 0.00003 -0.00001 -0.00002 -0.00006 0.00020 -0.00014 -0.00003 -0.00003 -0.00003 0.00004 0.00003 0.00004 -0.00010 0.00008 0.00002 -0.00007 0.00002 0.00005 0.00003 -0.00008 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00011 0.00009 0.00006 0.00003 -0.00004 0.00006 0.00004 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00005 0.00001 0.00004 0.00001 0.00000 0.00026 0.00001 0.00002 -0.00003 0.00003 -0.00004 -0.00013 -0.00002 0.00015 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00005 -0.00007 0.00015 -0.00008 0.00009 -0.00015 0.00007 -0.00002 0.00004 -0.00003 -0.00003 0.00003 0.00000 -0.00013 0.00016 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00003 0.00004 0.00001 -0.00005 -0.00003 0.00007 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 -0.00061 0.00056 -0.00039 -0.00079 -0.00005 -0.00035 -0.00032 -0.00060 -0.00013 -0.00013 0.00001 0.00009 -0.00047 0.00043 0.00035 -0.00070 -0.00039 -0.00034 -0.00011 -0.00008 -0.00003 -0.00016 -0.00003 0.00033 -0.00009 -0.00024 -0.00007 -0.00004 0.00155 0.00014 -0.00014 0.00001 -0.00032 0.00000 0.00088 0.00032 -0.00120 -0.00026 -0.00008 0.00033 0.00027 0.00052 -0.00079 0.00042 -0.00097 0.00056 -0.00016 -0.00029 0.00045 0.00020 -0.00102 0.00082 0.00017 -0.00006 -0.00011 -0.00001 0.00062 -0.00061 -0.00026 -0.00003 -0.00026 0.00023 0.00012 0.00023 -0.00036 0.00048 -0.00013 -0.00025 0.00002 0.00024 0.00021 -0.00055 0.00034 0.00007 0.00009 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00008 0.00003 0.00014 -0.00011 0.00000 0.00010 0.00003 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00010 -0.00010 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00006 0.00004 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00050 0.00066 -0.00034 -0.00075 -0.00009 -0.00028 -0.00028 -0.00057 -0.00015 -0.00011 0.00001 0.00009 -0.00047 0.00041 0.00032 -0.00071 -0.00036 -0.00034 -0.00010 -0.00007 -0.00003 -0.00014 -0.00003 0.00029 -0.00009 -0.00020 -0.00006 -0.00004 0.00181 0.00014 -0.00012 -0.00002 -0.00030 -0.00004 0.00075 0.00031 -0.00105 -0.00024 -0.00010 0.00034 0.00025 0.00049 -0.00074 0.00034 -0.00082 0.00047 -0.00007 -0.00045 0.00051 0.00018 -0.00097 0.00079 0.00015 -0.00003 -0.00012 -0.00014 0.00078 -0.00064 -0.00026 -0.00003 -0.00026 0.00022 0.00013 0.00022 -0.00033 0.00043 -0.00010 -0.00021 0.00002 0.00019 0.00018 -0.00048 0.00029 0.00007 0.00010 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00007 0.00003 0.00013 -0.00010 0.00000 0.00010 0.00003 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00010 -0.00010 -0.00004 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00006 0.00004 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 2.62811 1.90630 2.66853 2.66092 2.76176 2.66850 2.54381 2.61423 2.54784 2.61007 1.91880 1.91630 2.69509 2.68435 2.69567 2.72940 2.70007 2.73407 2.64078 2.06650 2.09144 2.07954 2.09143 2.64646 2.06824 2.70481 2.06805 2.07056 1.82686 1.85604 2.22406 2.20309 1.81910 2.05865 2.04821 2.14272 2.09226 1.83232 2.28343 2.16743 1.93975 2.25889 2.08455 2.04285 2.19891 2.04142 2.15259 2.01052 2.12007 2.03519 2.15813 2.08987 1.97758 2.12618 2.17943 2.04120 2.12570 2.11628 1.94339 1.90799 1.94320 1.88064 1.90599 1.88051 2.08291 2.07663 2.12364 2.08863 2.11242 2.08214 2.14217 2.03619 2.10482 0.00004 -3.14157 0.00008 -3.14152 -3.14153 0.00005 -0.00007 3.14155 3.14155 -0.00002 -2.07374 0.00220 2.07787 1.06782 -3.13942 -1.06376 0.00003 -3.14159 0.00002 3.14159 0.00002 3.14158 0.00000 3.14159 3.14146 -0.00010 -0.00054 3.14108 -0.00007 3.14154 3.14153 -0.00004 -3.14153 0.00011 0.00005 -3.14150 -3.14156 0.00003 0.00000 -3.14159 3.14158 0.00001 -0.00002 -3.14158 -3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14156 3.14158 0.00000 3.14158 -0.00003 -0.00006 3.14152 0.00001 3.14159 -3.14158 0.00000 -0.00001 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000491 0.000092 0.002715 0.000554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.912080e-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 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 13 13 13 14 14 15 15 16 12 26 6 11 13 7 11 9 16 11 23 24 7 10 8 9 14 12 12 17 18 19 20 15 21 16 22 25 1.391 1.0084 1.4123 1.4085 1.4615 1.4123 1.3463 1.3837 1.3483 1.3813 1.0154 1.014 1.4264 1.4203 1.4263 1.4447 1.429 1.447 1.3975 1.0936 1.1068 1.1005 1.1068 1.4003 1.0945 1.4314 1.0944 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 12 6 6 11 7 9 11 11 23 2 2 7 3 3 6 7 7 9 4 4 8 6 6 12 2 2 3 1 1 9 2 2 2 18 18 19 8 8 15 14 14 16 4 4 15 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 26 11 13 13 11 16 23 24 24 7 10 10 6 8 8 9 14 14 8 12 12 12 17 17 3 5 5 9 10 10 18 19 20 19 20 20 15 21 21 16 22 22 15 25 25 104.5676 106.3349 127.4361 126.229 104.2436 117.9542 117.3108 122.7513 119.9379 104.998 130.8366 124.1655 111.1251 129.3967 119.4782 117.0268 126.0353 116.9379 123.3382 115.22 121.4418 116.5971 123.7074 119.6955 113.2985 121.8228 124.8788 116.9603 121.7492 121.2905 111.3627 109.3216 111.3517 107.7401 109.1977 107.7326 119.3613 118.9574 121.6813 119.6818 121.0312 119.287 122.7267 116.6926 120.5807 -DE/DX = 0.0005|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 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 26 26 11 11 13 13 6 6 13 13 6 6 6 11 11 11 11 11 7 7 16 16 9 9 23 23 24 24 2 2 10 10 2 2 7 7 3 3 6 6 7 7 14 14 7 7 9 9 4 4 8 8 6 6 17 17 8 8 21 21 14 14 22 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 12 12 6 6 6 6 11 11 11 11 13 13 13 13 13 13 7 7 11 11 9 9 16 16 11 11 11 11 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 9 10 7 10 7 10 3 5 3 5 18 19 20 18 19 20 6 8 2 5 8 12 15 25 2 3 2 3 3 8 3 8 12 17 12 17 9 14 9 14 4 12 4 12 15 21 15 21 1 10 1 10 1 9 1 9 16 22 16 22 4 25 4 -0.0021 -180.0045 0.0035 -179.996 -179.9962 0.0043 -0.0039 179.9976 179.9957 -0.0028 -118.8127 0.1244 119.0454 61.1877 -179.8752 -60.9542 -0.0001 -180.0 0.0025 180.0009 -0.0004 179.9996 0.0001 180.0002 179.993 -0.0053 -0.0255 179.9761 -0.0022 179.9978 179.9974 -0.0027 -179.9978 0.0062 0.0027 -179.9932 -179.9992 0.0009 0.0009 -179.999 180.0006 0.0007 0.0005 -179.9994 -180.0004 -0.0003 -0.0003 -180.0002 -0.0028 -180.0005 179.9971 -0.0006 180.0014 -0.001 -0.0025 179.995 0.0001 180.0001 -180.0 0.0 0.0001 179.9999 180.0 -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|-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 0 204.14389999999992 AuxInfo=1/0/N:13,15,14,16,10,8,6,12,7,9,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:26ONN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2;s3s6;s7;s4s8;s6;s2s3s5;s1s9s10;s2;s8;s14;s4s15;s10;s13;s13;s13;s14;s15;s5;s5;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.883637 0.000000 5.516078 2.220954 0.000000 2.750159 5.477407 4.936248 0.000000 7.114821 2.350698 2.403689 7.158758 0.000000 3.624694 1.370853 2.276016 4.135363 3.490170 0.000000 4.156984 2.184985 1.378624 3.688150 3.471685 1.390250 0.000000 3.667692 3.527785 2.543152 2.402700 4.841120 2.414797 1.418042 0.000000 2.387944 4.133574 3.780833 1.345756 5.891250 2.789757 2.451704 1.413265 0.000000 2.370789 2.526631 3.602471 3.675433 4.816555 1.391915 2.446208 2.830416 2.455639 0.000000 5.819693 1.366563 1.313857 5.816863 1.354052 2.211101 2.138836 3.535587 4.539498 3.585333 0.000000 1.369988 3.718248 4.149544 2.376671 5.846276 2.381432 2.787176 2.412302 1.393262 1.402510 4.522741 0.000000 5.454920 1.446964 3.614704 6.591550 2.899224 2.505786 3.596102 4.870792 5.255520 3.151748 2.514990 4.530491 0.000000 4.817665 4.634207 3.043417 2.794133 5.444548 3.707537 2.454367 1.404232 2.430005 4.234592 4.286241 3.693166 6.050180 0.000000 5.001407 5.891459 4.426842 2.421949 6.829457 4.823785 3.713131 2.409292 2.773977 5.053764 5.652376 4.167037 7.267971 1.386368 0.000000 4.104802 6.184463 5.156898 1.354953 7.524748 4.935735 4.134682 2.716945 2.317931 4.773570 6.243422 3.603235 7.441442 2.368948 1.382521 0.000000 2.606839 2.894781 4.448575 4.543745 5.242896 2.173699 3.433062 3.914593 3.432652 1.084249 4.162971 2.168100 2.997116 5.318713 6.108038 5.732538 0.000000 6.140494 2.069938 3.988711 7.230677 2.893491 3.188931 4.147787 5.448741 5.902601 3.876280 2.819231 5.222897 1.093297 6.558976 7.804112 8.037607 3.709228 0.000000 4.846746 2.098389 4.305777 6.402682 3.960905 2.632344 3.949629 5.034752 5.119609 2.753327 3.391414 4.148578 1.090942 6.338442 7.436598 7.406585 2.254385 1.782063 0.000000 6.143224 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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 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 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 1 O 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 N 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 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 1.13222 0.85951 0.94464 0.88475 1.04733 1.13477 1.30479 0.22345 0.37129 0.52065 1.15904 0.83107 0.82502 0.65775 0.98738 0.97889 1.18269 0.08326 0.07483 0.42685 1.15957 0.83049 0.86991 0.72212 0.89940 1.13423 0.95119 -0.12376 0.27267 0.30662 1.15963 0.83044 0.87515 0.74084 1.00801 1.09754 0.85374 0.00883 0.19058 0.29953 1.15896 0.83146 0.81247 0.72019 0.95843 0.99326 1.23497 0.15771 0.20432 0.55915 1.17419 0.81386 0.76032 0.26110 0.82336 0.97892 0.85427 -0.11069 -0.17946 0.21108 1.17416 0.81380 0.75247 0.40097 0.92706 0.87242 0.86177 -0.01364 0.23705 0.23131 1.17424 0.81377 0.75611 0.40113 0.93347 0.93272 0.79298 -0.25573 -0.24525 0.20947 1.17416 0.81379 0.75804 0.32836 0.88521 0.94558 0.83826 0.06648 0.16587 0.23511 1.17421 0.81411 0.73868 0.54226 0.90849 0.93400 0.83397 0.22562 0.13634 0.26492 1.17423 0.81426 0.77661 0.16597 0.89974 0.83937 0.86643 -0.00840 0.22478 0.17294 1.17433 0.81386 0.77140 0.28949 0.91482 0.83197 0.82998 -0.06469 0.02312 0.19067 1.17417 0.81435 0.73374 0.71688 0.87258 0.88665 0.96509 0.15208 0.16527 0.19084 1.17436 0.81397 0.75810 0.53426 0.94605 0.95463 0.72580 0.05373 0.16894 0.21433 1.17432 0.81411 0.75383 0.49333 0.93805 0.94297 0.77136 -0.03335 0.09226 0.24968 1.17437 0.81415 0.76734 0.47980 0.96092 0.88473 0.76327 0.16983 0.15518 0.22211 0.51501 0.23487 0.51533 0.24385 0.51396 0.22747 0.51533 0.24395 0.51661 0.19962 0.51849 0.24500 0.48788 0.17448 0.49395 0.17432 0.52270 0.23289 0.47912 0.15174 -5.7207 -0.7950 0.0017 5.7756 -59.0000 -91.8387 -96.3953 -7.4337 -0.0128 -0.0076 23.4114 -9.4274 -13.9840 -7.4337 -0.0128 -0.0076 -103.8350 -33.9701 -0.0005 -9.5294 -25.2609 0.0509 3.4309 2.3452 0.0033 0.0277 -2474.6887 -1316.8716 -105.5110 79.8133 -0.2530 -12.2936 -0.0524 0.0069 0.0120 -606.3693 -591.3643 -255.6909 -0.1308 -0.0520 5.5043 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 0 204.14389999999992 AuxInfo=1/0/N:13,15,14,16,10,8,6,12,7,9,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:26ONN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2;s3s6;s7;s4s8;s6;s2s3s5;s1s9s10;s2;s8;s14;s4s15;s10;s13;s13;s13;s14;s15;s5;s5;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.993306 0.000000 5.631646 2.301373 0.000000 2.667241 5.554825 5.036292 0.000000 7.275915 2.437911 2.418064 7.269173 0.000000 3.696400 1.412301 2.341206 4.164724 3.580050 0.000000 4.236854 2.252101 1.412262 3.745586 3.525366 1.426428 0.000000 3.758818 3.606869 2.566282 2.489792 4.889702 2.464029 1.426317 0.000000 2.419444 4.171238 3.812032 1.383696 5.943830 2.785105 2.448322 1.444710 0.000000 2.435908 2.575864 3.698928 3.689697 4.935889 1.420281 2.515424 2.926673 2.479371 0.000000 5.935128 1.408499 1.346274 5.907081 1.381250 2.257744 2.177739 3.579123 4.569803 3.657667 0.000000 1.391000 3.767150 4.240648 2.390529 5.951117 2.397385 2.847862 2.522276 1.446986 1.397493 4.591167 0.000000 5.610149 1.461507 3.701479 6.687076 3.000599 2.576823 3.683909 4.978987 5.326364 3.230586 2.559904 4.604093 0.000000 4.866477 4.794027 3.163973 2.854973 5.578774 3.815978 2.544512 1.429007 2.449445 4.351642 4.427913 3.794366 6.227445 0.000000 4.965486 6.028285 4.555194 2.440063 6.972679 4.899039 3.790133 2.442369 2.770904 5.119331 5.792145 4.216493 7.419236 1.400297 0.000000 4.014744 6.311880 5.306064 1.348340 7.683460 5.003950 4.229752 2.809779 2.341320 4.815326 6.388207 3.630346 7.580001 2.448455 1.431428 0.000000 2.681324 2.954945 4.561995 4.549766 5.392565 2.221941 3.516663 4.020170 3.467127 1.093584 4.253658 2.159421 3.093395 5.444349 6.174243 5.763202 0.000000 6.310433 2.130577 4.123615 7.360213 3.043057 3.293893 4.278229 5.594799 6.005566 3.974303 2.915287 5.319886 1.106759 6.783253 8.003621 8.218405 3.810005 0.000000 4.995879 2.100357 4.390039 6.475510 4.065744 2.685419 4.029102 5.142280 5.184212 2.812380 3.434350 4.203439 1.100520 6.499767 7.562221 7.513758 2.335209 1.782782 0.000000 6.313158 2.130438 4.122646 7.361948 3.040022 3.295010 4.278518 5.595538 6.007150 3.976574 2.913680 5.322120 1.106755 6.783578 8.004312 8.219720 3.812909 1.804271 1.782695 0.000000 5.858961 4.921708 2.899798 3.949470 5.201182 4.215229 2.804841 2.180488 3.445691 5.025079 4.244056 4.692194 6.383214 1.094511 2.183724 3.454602 6.109875 6.864211 6.826865 6.863942 0.000000 6.011593 6.961520 5.279519 3.410305 7.666226 5.907972 4.709419 3.445189 3.864175 6.202488 6.579871 5.308627 8.382640 2.176816 1.094394 2.186171 7.263348 8.937013 8.587283 8.937478 2.539301 0.000000 7.964668 3.333595 2.624784 7.655487 1.015383 4.309737 3.949705 5.191037 6.396534 5.713350 2.055683 6.601174 4.013734 5.633566 7.030775 7.903746 6.271599 4.017075 5.071221 4.013980 5.069323 7.600335 0.000000 7.685548 2.694562 3.334533 7.975560 1.014016 4.033671 4.278018 5.687996 6.615153 5.269752 2.109863 6.429348 2.722021 6.492784 7.874477 8.497552 5.533756 2.583270 3.821711 2.579794 6.178500 8.612284 1.756961 0.000000 4.587323 7.384722 6.393140 2.084685 8.776905 6.054858 5.324134 3.905388 3.322831 5.750816 7.483921 4.475095 8.624924 3.443788 2.201241 1.095714 6.634067 9.266673 8.504092 9.268125 4.369278 2.524259 8.981000 9.593248 0.000000 1.008425 5.678708 5.966851 2.021858 7.836921 4.306656 4.555307 3.765205 2.321957 3.216978 6.465370 1.912441 6.444968 4.629216 4.451450 3.312460 3.635194 7.141790 5.912030 7.144358 5.690714 5.431243 8.439634 8.340140 3.726535 0.000000 1.0269833 0.3960434 0.2863516 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 35346 LenC2= 6204 LenP2D= 21279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.82D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -718.259803421274 -718.300344086380 -0.040540665107 -718.433935247838 -0.133591161458 -718.444567369879 -0.010632122041 -718.480067848299 -0.035500478420 -718.482277376546 -0.002209528247 -718.482617833455 -0.000340456909 -718.482646547325 -0.000028713870 -718.482654603486 -0.000008056161 -718.482553913106 0.000100690380 -718.482554092973 -0.000000179867 -718.482554204814 -0.000000111841 -718.482554284766 -0.000000079952 -718.482554290650 -0.000000005884 -718.482554290975 -0.000000000325 -718.482554291029 -0.000000000055 -718.482554291063 -0.000000000033 -718.482554291061 0.000000000002 -718.482554291 18 7.164325193344e+02 -3.781767195242e+03 1.293830301489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.25068403e+00 -3.12787024e-01 6.68785618e-04 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.005709738 0.021941910 0.000005136 -0.015468852 0.036263466 -0.000059574 0.012373047 -0.043546543 -0.000027318 0.032940748 0.003481467 -0.000014127 -0.031272298 -0.019061807 -0.000000870 0.008391262 0.009182237 -0.000024310 0.023389794 -0.002773025 0.000020001 -0.024837574 -0.027447762 -0.000008658 -0.007056104 -0.022536693 0.000005546 0.011434614 0.007546960 0.000014638 -0.010111199 -0.000147464 0.000077648 -0.028608362 0.034778038 -0.000019160 -0.002051395 -0.007579539 0.000024531 0.003043463 -0.015396066 0.000000645 -0.010636991 -0.020637789 -0.000012228 0.022497539 0.035444969 0.000023563 0.001537063 0.007479857 0.000001559 -0.008767451 0.004668832 0.005470537 0.001690581 0.004306269 0.000003097 -0.008772270 0.004619242 -0.005465036 -0.007447489 -0.001277005 -0.000001606 0.004484911 -0.005143883 0.000000166 0.006371956 -0.001193376 -0.000013329 0.002451504 0.003485586 -0.000006533 0.007878301 0.000017530 0.000000912 0.022254943 -0.006475414 0.000004766 0.043546543 0.013969197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -718.504081846788 -718.504093797789 -0.000011951001 -718.504090621422 0.000003176366 -718.504094783368 -0.000004161946 -718.504094884290 -0.000000100922 -718.504094911094 -0.000000026804 -718.504094912544 -0.000000001449 -718.504094912868 -0.000000000324 -718.504094912901 -0.000000000033 -718.504094912915 -0.000000000014 -718.504094913 10 7.151794332326e+02 -3.743332594392e+03 1.275380024715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 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 1 O 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 N 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 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 1.13230 0.85944 0.94790 0.90153 1.02662 1.13188 1.29710 0.23616 0.37417 0.52064 1.15913 0.83109 0.82052 0.70207 0.96660 0.95786 1.17745 0.09371 0.09375 0.43321 1.15973 0.83036 0.87841 0.75889 0.88169 1.10470 0.94397 -0.08561 0.28236 0.31872 1.15968 0.83042 0.87556 0.76027 0.98148 1.10509 0.85370 0.00976 0.21974 0.31027 1.15899 0.83146 0.81236 0.72825 0.95115 0.98720 1.23264 0.16372 0.20519 0.56053 1.17430 0.81395 0.75757 0.32105 0.79750 0.95669 0.84602 -0.11186 -0.18682 0.21830 1.17424 0.81387 0.74975 0.45307 0.91041 0.85679 0.85561 -0.03738 0.20712 0.23935 1.17430 0.81384 0.75396 0.43325 0.92242 0.91597 0.78822 -0.27059 -0.25975 0.21173 1.17428 0.81385 0.75150 0.42965 0.85752 0.92481 0.82278 0.03962 0.13266 0.24509 1.17423 0.81415 0.73816 0.55390 0.90342 0.92501 0.83253 0.21182 0.12223 0.27030 1.17435 0.81430 0.77718 0.19728 0.88101 0.81901 0.84971 -0.01232 0.19702 0.18488 1.17440 0.81392 0.76853 0.32542 0.90243 0.82581 0.81537 -0.06568 0.04916 0.19714 1.17421 0.81441 0.73136 0.72463 0.86954 0.87471 0.95825 0.15619 0.16139 0.19988 1.17440 0.81402 0.75777 0.54428 0.93376 0.94361 0.72704 0.06570 0.16642 0.22195 1.17439 0.81416 0.75424 0.51405 0.92422 0.92715 0.76368 -0.02586 0.08575 0.25565 1.17441 0.81419 0.76775 0.49891 0.95047 0.87580 0.75777 0.16023 0.15494 0.22372 0.51011 0.24300 0.50960 0.24946 0.51031 0.23214 0.50961 0.24958 0.51241 0.21111 0.51389 0.25977 0.48676 0.17385 0.49344 0.17779 0.51711 0.24117 0.45830 0.16831 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 O N N N N C C C C C C C C C C C H H H H H H H H H H -0.427738 -0.235411 -0.073224 -0.105981 -0.631488 0.413298 -0.222820 0.516657 -0.191741 -0.545747 0.117581 0.193501 -0.664576 -0.348972 -0.187425 -0.378213 0.246895 0.240940 0.257559 0.240811 0.276485 0.226344 0.339388 0.328767 0.241716 0.373393 0.00000 -2.15618794e+00 -3.92886327e-01 2.81885034e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4805 -0.9986 0.0007 5.5707 -57.6283 -92.7312 -97.4589 -9.5243 -0.0036 -0.0005 24.9778 -10.1250 -14.8528 -9.5243 -0.0036 -0.0005 -96.8811 -37.3005 -0.0159 -16.4274 -25.4090 0.0137 3.9193 2.7663 -0.0067 0.0058 -2525.2729 -1357.3016 -107.7566 52.9469 -0.0197 -35.5655 0.0163 0.0685 0.0456 -646.1019 -619.6021 -263.3064 -0.0075 0.0258 4.6275 0 -718.5040949 5.221E-9 1.543E-4 18.570399,-7.527726,-11.042673,-7.0811126,-0.0026462,-0.0003512 C01 [X(C11H10N4O1)] -2.1561879 -0.3928863 0.0002819 @ -0.000209111 -0.000350501 0.000000859 0.000063643 -0.000317299 -0.000003926 -0.000029537 0.000132883 0.000003402 -0.000252662 0.000052556 0.000002359 0.000310350 0.000044971 -0.000003948 -0.000106194 -0.000169160 0.000002707 -0.000417103 -0.000234881 -0.000002567 0.000531883 0.000311197 0.000000124 -0.000030175 -0.000126963 -0.000002244 0.000265617 0.000068013 0.000000308 0.000087967 0.000264789 0.000000730 0.000022952 0.000236186 0.000001458 -0.000016240 0.000111579 0.000000609 -0.000438790 0.000032690 -0.000000111 0.000250551 0.000063384 -0.000000277 -0.000128406 -0.000082787 0.000000231 -0.000091701 -0.000056232 -0.000000262 0.000010485 -0.000031242 0.000005746 0.000019071 -0.000041278 -0.000000113 0.000010445 -0.000031454 -0.000005244 0.000039645 0.000005319 0.000000028 -0.000021182 -0.000004590 0.000000031 -0.000156743 0.000011945 -0.000000029 -0.000105098 -0.000065244 0.000002695 -0.000003237 0.000062994 -0.000000151 0.000393572 0.000113123 -0.000002417 204.14389999999992 AuxInfo=1/0/N:13,15,14,16,10,8,6,12,7,9,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:26ONN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2;s3s6;s7;s4s8;s6;s2s3s5;s1s9s10;s2;s8;s14;s4s15;s10;s13;s13;s13;s14;s15;s5;s5;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000129767 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.14389999999992 0 1 AuxInfo=1/0/N:13,15,14,16,10,8,6,12,7,9,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:26ONN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2;s3s6;s7;s4s8;s6;s2s3s5;s1s9s10;s2;s8;s14;s4s15;s10;s13;s13;s13;s14;s15;s5;s5;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11294.inp" -scrdir="/scratch/" chk=000129767-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 000129767 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000552 0.000156 0.006251 0.001177 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.367026e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1034.2690347739 180 424 180 56 56 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 26 26 26 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 0 204.14389999999992 AuxInfo=1/0/N:13,15,14,16,10,8,6,12,7,9,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:26ONN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2;s3s6;s7;s4s8;s6;s2s3s5;s1s9s10;s2;s8;s14;s4s15;s10;s13;s13;s13;s14;s15;s5;s5;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.993305 0.000000 5.631646 2.301373 0.000000 2.667240 5.554825 5.036292 0.000000 7.275916 2.437911 2.418065 7.269173 0.000000 3.696400 1.412301 2.341207 4.164725 3.580050 0.000000 4.236854 2.252102 1.412262 3.745586 3.525366 1.426429 0.000000 3.758818 3.606868 2.566281 2.489793 4.889702 2.464029 1.426316 0.000000 2.419444 4.171238 3.812033 1.383696 5.943831 2.785106 2.448322 1.444710 0.000000 2.435908 2.575864 3.698928 3.689697 4.935890 1.420281 2.515424 2.926673 2.479370 0.000000 5.935128 1.408499 1.346275 5.907082 1.381250 2.257744 2.177740 3.579123 4.569804 3.657668 0.000000 1.391000 3.767149 4.240647 2.390529 5.951116 2.397385 2.847862 2.522276 1.446986 1.397492 4.591167 0.000000 5.610150 1.461507 3.701480 6.687076 3.000598 2.576823 3.683910 4.978987 5.326365 3.230587 2.559904 4.604093 0.000000 4.866477 4.794026 3.163973 2.854973 5.578775 3.815978 2.544511 1.429007 2.449445 4.351642 4.427913 3.794365 6.227445 0.000000 4.965485 6.028284 4.555194 2.440062 6.972679 4.899039 3.790132 2.442368 2.770904 5.119331 5.792145 4.216492 7.419236 1.400296 0.000000 4.014743 6.311880 5.306064 1.348340 7.683461 5.003950 4.229751 2.809780 2.341320 4.815326 6.388208 3.630346 7.580001 2.448455 1.431428 0.000000 2.681325 2.954945 4.561996 4.549767 5.392565 2.221941 3.516664 4.020171 3.467127 1.093585 4.253659 2.159422 3.093395 5.444349 6.174243 5.763203 0.000000 6.310433 2.130578 4.123616 7.360213 3.043058 3.293893 4.278230 5.594799 6.005566 3.974304 2.915287 5.319886 1.106759 6.783253 8.003621 8.218406 3.810005 0.000000 4.995879 2.100357 4.390040 6.475511 4.065745 2.685419 4.029102 5.142279 5.184212 2.812380 3.434350 4.203438 1.100521 6.499767 7.562221 7.513758 2.335208 1.782782 0.000000 6.313159 2.130438 4.122647 7.361948 3.040022 3.295010 4.278518 5.595538 6.007151 3.976575 2.913681 5.322120 1.106755 6.783578 8.004312 8.219720 3.812909 1.804271 1.782695 0.000000 5.858961 4.921707 2.899797 3.949470 5.201182 4.215229 2.804840 2.180488 3.445691 5.025079 4.244056 4.692194 6.383214 1.094512 2.183724 3.454602 6.109875 6.864211 6.826865 6.863942 0.000000 6.011593 6.961520 5.279519 3.410305 7.666227 5.907972 4.709419 3.445189 3.864175 6.202487 6.579871 5.308627 8.382640 2.176816 1.094395 2.186171 7.263349 8.937013 8.587282 8.937478 2.539302 0.000000 7.964668 3.333595 2.624784 7.655487 1.015383 4.309737 3.949705 5.191036 6.396534 5.713350 2.055683 6.601173 4.013734 5.633566 7.030774 7.903746 6.271599 4.017075 5.071221 4.013980 5.069323 7.600335 0.000000 7.685547 2.694562 3.334533 7.975560 1.014015 4.033671 4.278018 5.687996 6.615154 5.269752 2.109862 6.429347 2.722020 6.492784 7.874476 8.497552 5.533756 2.583270 3.821712 2.579794 6.178500 8.612284 1.756961 0.000000 4.587323 7.384722 6.393140 2.084685 8.776905 6.054859 5.324133 3.905388 3.322831 5.750817 7.483921 4.475096 8.624924 3.443788 2.201242 1.095714 6.634069 9.266674 8.504092 9.268125 4.369278 2.524259 8.981000 9.593248 0.000000 1.008424 5.678707 5.966851 2.021859 7.836921 4.306656 4.555307 3.765205 2.321957 3.216978 6.465370 1.912442 6.444968 4.629216 4.451450 3.312460 3.635194 7.141790 5.912030 7.144358 5.690714 5.431243 8.439634 8.340140 3.726536 0.000000 C11H10N4O 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 0 204.14389999999992 AuxInfo=1/0/N:13,15,14,16,10,8,6,12,7,9,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:26ONN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2;s3s6;s7;s4s8;s6;s2s3s5;s1s9s10;s2;s8;s14;s4s15;s10;s13;s13;s13;s14;s15;s5;s5;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0269834 0.3960433 0.2863516 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= 35346 LenC2= 6204 LenP2D= 21279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.82D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -718.295367780143 -718.311509052868 -0.016141272725 -718.449828013050 -0.138318960182 -718.459957009028 -0.010128995978 -718.501278472250 -0.041321463222 -718.503768840415 -0.002490368164 -718.504097266151 -0.000328425737 -718.504120636688 -0.000023370537 -718.504133462865 -0.000012826177 -718.504096846914 0.000036615951 -718.504097021234 -0.000000174320 -718.504097160266 -0.000000139032 -718.504097262234 -0.000000101968 -718.504097268737 -0.000000006502 -718.504097269289 -0.000000000552 -718.504097269350 -0.000000000061 -718.504097269360 -0.000000000009 -718.504097269373 -0.000000000013 -718.504097269 18 7.151794232773e+02 -3.743332590712e+03 1.275380035391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662812. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.57D-15 1.23D-09 XBig12= 8.17D+02 1.67D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.57D-15 1.23D-09 XBig12= 1.83D+02 2.05D+00. 78 vectors produced by pass 2 Test12= 8.57D-15 1.23D-09 XBig12= 1.31D+00 9.88D-02. 78 vectors produced by pass 3 Test12= 8.57D-15 1.23D-09 XBig12= 7.66D-04 4.45D-03. 67 vectors produced by pass 4 Test12= 8.57D-15 1.23D-09 XBig12= 1.39D-07 4.56D-05. 16 vectors produced by pass 5 Test12= 8.57D-15 1.23D-09 XBig12= 9.32D-12 4.12D-07. 2 vectors produced by pass 6 Test12= 8.57D-15 1.23D-09 XBig12= 2.45D-15 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 397 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.727 -6.608 165.666 -0.013 -0.001 63.246 528.015 -2.019 376.626 -0.029 -0.007 96.651 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1284.500S Wed Jul 5 04:47:57 2017 -18.76889 -14.05973 -14.02805 -14.00407 -13.97835 -10.00125 -9.95804 -9.95693 -9.94383 -9.93561 -9.93481 -9.92168 -9.91945 -9.91542 -9.91085 -9.90742 -0.95548 -0.94720 -0.86308 -0.84512 -0.82002 -0.75768 -0.72604 -0.69056 -0.66752 -0.65082 -0.59214 -0.58034 -0.55288 -0.53334 -0.50571 -0.49897 -0.48060 -0.46762 -0.44989 -0.43754 -0.42828 -0.41584 -0.39084 -0.38632 -0.38248 -0.37824 -0.36870 -0.36253 -0.35631 -0.32834 -0.32161 -0.29762 -0.28929 -0.26840 -0.24506 -0.22603 -0.22152 -0.21809 -0.20429 -0.15706 -0.07370 -0.04197 -0.00099 0.03115 0.03261 0.05143 0.06483 0.08300 0.09295 0.09620 0.10577 0.12008 0.12842 0.13790 0.14147 0.14600 0.15885 0.16931 0.17282 0.19498 0.20112 0.20206 0.20924 0.22093 0.22759 0.24160 0.24659 0.25667 0.26741 0.27372 0.27802 0.29232 0.30300 0.30870 0.31228 0.32170 0.33145 0.33463 0.33583 0.34504 0.36255 0.36810 0.37445 0.38781 0.39208 0.39473 0.40521 0.40772 0.42085 0.42966 0.44453 0.44609 0.45278 0.45397 0.47211 0.47738 0.49545 0.51509 0.52223 0.52380 0.56923 0.57184 0.59208 0.59747 0.61279 0.62452 0.64157 0.64372 0.65669 0.68635 0.68697 0.69440 0.72527 0.73576 0.76939 0.77020 0.77577 0.82629 0.85010 0.87896 0.88335 0.91064 0.92962 0.93440 0.94651 0.96192 0.96725 0.99760 1.01183 1.03737 1.04505 1.06483 1.08261 1.09582 1.11949 1.15330 1.16836 1.19390 1.20576 1.23760 1.25435 1.34791 1.37489 1.39977 1.45413 1.50733 1.53410 1.78345 22.27470 22.45470 22.48087 22.52408 22.55564 22.59494 22.61869 22.67548 22.72100 22.74327 22.80585 31.45577 31.50332 31.55211 31.58174 41.55429 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 O N N N N C C C C C C C C C C C H H H H H H H H H H -0.427739 -0.235432 -0.073221 -0.105996 -0.631487 0.413311 -0.222815 0.516653 -0.191716 -0.545761 0.117600 0.193497 -0.664575 -0.348980 -0.187426 -0.378210 0.246889 0.240942 0.257559 0.240813 0.276485 0.226345 0.339386 0.328766 0.241716 0.373395 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 O N N N N C C C C C C C C C C C -0.054345 -0.235432 -0.073221 -0.105996 0.036666 0.413311 -0.222815 0.516653 -0.191716 -0.298872 0.117600 0.193497 0.074739 -0.072494 0.038919 -0.136493 0.00000 -2.15920723e+00 -3.75900707e-01 2.81388294e-04 2.52726818e+02 -6.60789146e+00 1.65666325e+02 -1.33470861e-02 -9.62702928e-04 6.32464240e+01 -101.1182 -5.7808 -0.0006 -0.0004 0.0002 2.5874 6.8739 70.5084 99.9630 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 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 -101.1044 70.5062 99.9620 105.1637 159.0459 181.4493 192.6727 244.5876 249.9170 275.3662 314.3896 352.4015 383.5079 410.8933 422.4103 432.6264 493.4227 524.8233 535.8029 619.9464 625.1273 629.3985 668.9324 682.6602 703.5316 734.1968 757.4981 795.5277 798.2653 826.2954 854.1249 854.8433 936.2409 976.1195 991.2246 1019.7494 1029.2603 1067.3117 1098.9286 1119.7171 1142.4809 1173.7280 1191.5161 1238.0256 1246.0281 1290.4180 1334.8266 1357.6651 1389.1690 1397.0079 1414.3182 1424.0934 1468.3551 1475.8356 1477.1344 1487.4327 1521.2930 1562.7958 1572.6469 1593.2724 1625.3467 1649.1405 2971.3073 3045.9453 3112.3659 3131.3475 3151.1882 3164.9264 3172.1261 3273.0563 3581.9016 3728.7727 1.1313 1.8219 5.3667 1.7188 5.1143 4.3377 3.6520 4.5327 3.8663 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