Gaussian 09 GINC-KIMIK2020 CBGUSER 000227149 EM64L-G09RevD.01 8-Jan-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 198.15919999999994 0 1 AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,13,14,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s1s9;s2s10s13;s3s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15333.inp" -scrdir="/scratch/" chk=000227149.chk nprocshared=4 mem=7500MB #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 000227149 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 14 14 14 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 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 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 (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 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 15 16 13 24 25 14 26 27 15 28 29 5 7 17 18 6 9 8 10 8 11 12 13 19 14 20 15 21 16 22 14 16 23 1.4152 1.0118 1.0092 1.4155 1.0092 1.0117 1.4122 1.0113 1.0114 1.5144 1.5144 1.0939 1.0939 1.4131 1.3839 1.4471 1.3848 1.4131 1.3838 1.3849 1.3959 1.0854 1.3982 1.0859 1.396 1.0852 1.3982 1.0849 1.4056 1.4056 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 13 13 24 14 14 26 15 15 28 5 5 5 7 7 17 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 1 1 9 2 2 10 3 3 11 12 12 15 1 1 1 2 2 2 3 3 3 4 4 4 4 4 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 14 14 14 15 15 15 16 16 16 24 25 25 26 27 27 28 29 29 7 17 18 17 18 18 6 9 9 8 10 10 8 11 11 7 12 12 13 19 19 14 20 20 15 21 21 16 22 22 9 14 14 10 13 13 11 16 16 15 23 23 119.4762 121.2246 119.2992 121.2115 119.4837 119.3045 120.0105 120.0189 119.9703 101.7604 110.7489 110.7449 110.7442 110.7491 111.6888 110.4913 128.0133 121.4954 108.6274 120.5291 130.8436 110.4923 128.0021 121.5056 108.6286 130.8461 120.5253 117.9602 120.5515 121.4883 118.2639 120.8722 120.8638 117.9545 120.6353 121.4102 118.2572 121.6338 120.109 118.7064 120.4851 120.8085 118.6345 120.4226 120.9429 119.6717 119.5243 120.804 120.9534 118.8837 120.163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 24 24 25 25 26 26 27 27 28 28 29 29 7 7 17 17 18 18 5 5 17 17 18 18 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 1 1 9 9 3 3 11 11 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 9 14 9 14 10 13 10 13 11 16 11 16 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 19 13 19 7 12 7 12 14 20 14 20 6 12 6 12 15 21 15 21 16 22 16 22 1 14 1 14 2 13 2 13 3 16 3 16 15 23 15 23 2 10 2 10 12 23 12 23 0.0374 -179.9627 179.9432 -0.0568 -179.926 0.0971 -0.0831 179.94 0.1093 -179.9278 179.9373 -0.0998 0.0039 179.9838 -117.7552 62.2247 117.767 -62.2532 -0.0013 179.9997 117.7612 -62.2379 -117.7613 62.2397 -0.0052 179.9862 -179.9866 0.0049 -179.9966 0.0205 -0.0187 179.9983 0.0043 179.9848 -179.986 -0.0055 0.0094 -179.9953 179.9986 -0.0061 -0.0017 -179.9846 179.9974 0.0145 179.9849 -0.0105 -0.0141 179.9906 -179.9833 0.0185 -0.0048 179.997 -179.9815 0.0186 0.0013 -179.9987 -179.9863 -0.0095 0.0184 179.9952 179.967 0.0046 -0.0377 179.9999 -0.0046 -179.9844 179.9937 0.0138 -0.0283 179.9953 179.9717 -0.0047 -179.9577 0.0219 0.0048 179.9844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6801 LenP2D= 22986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.84D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00899 0.01373 0.01487 0.01487 0.01491 0.01491 0.01531 0.01531 0.01545 0.01752 0.01850 0.01888 0.01910 0.01928 0.01986 0.02061 0.02075 0.02091 0.02206 0.02206 0.02216 0.02217 0.02227 0.02228 0.04938 0.06091 0.08423 0.09234 0.14570 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16047 0.16120 0.22355 0.22535 0.23397 0.23965 0.24066 0.24571 0.24952 0.25000 0.25000 0.25002 0.25961 0.29849 0.30247 0.34082 0.34369 0.35053 0.35308 0.35345 0.35374 0.35492 0.37571 0.37936 0.40207 0.42117 0.42799 0.42880 0.43167 0.43502 0.43966 0.44909 0.45652 0.45680 0.45738 0.45755 0.45897 0.46108 0.46133 0.46865 0.47384 0.47628 0.48026 0.50858 RFO step: Lambda=-3.51065218D-05 EMin= 8.98507483D-03 1 2 3 0.00162429 0.00000489 0.00000000 0.00000539 0.00000347 0.00000347 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 A50 A51 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.66585 1.91778 1.91364 2.66558 1.91354 1.91762 2.65101 1.91809 1.91798 2.88971 2.89125 2.09340 2.09341 2.69386 2.65157 2.78444 2.66726 2.70247 2.64964 2.67078 2.68917 2.07502 2.68267 2.07454 2.69976 2.07467 2.66857 2.07222 2.71476 2.69616 2.07408 2.08174 2.15011 2.05134 2.15141 2.08070 2.05108 2.10659 2.10508 2.07152 1.79143 1.95491 1.95493 1.94607 1.94608 1.87183 1.92228 2.26244 2.09846 1.89614 2.09425 2.29280 1.91736 2.24860 2.11722 1.89757 2.30198 2.08363 2.10163 2.10465 2.07690 2.09970 2.10659 2.07690 2.08272 2.10773 2.09274 2.08969 2.10962 2.08387 2.08651 2.11159 2.08508 2.08745 2.10848 2.08725 2.10011 2.09962 2.08345 2.10965 2.09151 2.08203 0.00060 -3.14114 3.14089 -0.00085 -3.14017 0.00157 -0.00100 3.14074 0.00122 -3.14045 3.14055 -0.00113 0.00002 3.14156 -2.08954 1.05200 2.08960 -1.05204 -0.00001 -3.14156 2.09568 -1.04587 -2.09574 1.04590 -0.00002 3.14155 -3.14157 0.00000 -3.14153 0.00002 0.00001 3.14156 0.00001 3.14154 -3.14156 -0.00003 -0.00003 -3.14157 3.14154 0.00000 0.00000 -3.14154 3.14155 0.00001 3.14156 -0.00005 0.00002 3.14159 -3.14153 0.00005 -0.00001 3.14157 3.14144 -0.00001 -0.00011 -3.14156 -3.14142 0.00003 0.00012 3.14157 3.14147 -0.00004 -0.00011 3.14157 -0.00002 -3.14159 3.14159 0.00001 -0.00001 -3.14146 3.14144 -0.00001 -3.14147 0.00011 0.00004 -3.14157 -0.00060 0.00005 -0.00018 -0.00056 -0.00016 0.00007 -0.00077 -0.00002 0.00007 -0.00105 -0.00075 0.00025 0.00025 -0.00025 -0.00053 -0.00060 -0.00076 -0.00020 -0.00078 -0.00063 -0.00078 0.00004 -0.00070 -0.00008 -0.00010 -0.00005 -0.00061 -0.00013 0.00087 -0.00009 -0.00006 0.00029 0.00025 -0.00054 0.00025 0.00030 -0.00055 0.00020 0.00029 -0.00049 0.00032 0.00009 0.00009 0.00000 0.00000 -0.00047 -0.00011 0.00030 -0.00019 0.00001 0.00017 -0.00018 -0.00018 0.00001 0.00016 -0.00004 0.00031 -0.00026 0.00030 0.00019 -0.00049 0.00018 -0.00006 -0.00012 0.00020 0.00017 -0.00037 0.00020 -0.00022 0.00002 0.00004 0.00017 -0.00021 0.00015 0.00010 -0.00025 0.00018 0.00030 -0.00048 0.00018 0.00006 -0.00024 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 -0.00024 -0.00024 0.00023 0.00024 0.00000 0.00000 0.00030 0.00030 -0.00030 -0.00030 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 0.00000 0.00000 0.00000 0.00000 -0.00316 0.00054 0.00052 -0.00303 0.00050 0.00055 -0.00299 0.00023 0.00019 -0.00159 -0.00051 0.00105 0.00105 0.00065 -0.00078 -0.00073 -0.00046 0.00052 -0.00116 0.00000 -0.00083 0.00103 -0.00109 0.00088 0.00035 0.00073 -0.00159 0.00066 0.00052 0.00096 0.00025 0.00061 0.00066 -0.00127 0.00074 0.00059 -0.00132 0.00113 0.00058 -0.00171 -0.00036 0.00210 0.00211 0.00180 0.00180 -0.00686 0.00047 0.00056 -0.00103 -0.00003 0.00042 -0.00038 0.00065 -0.00057 -0.00008 -0.00072 0.00092 -0.00020 0.00086 0.00175 -0.00260 0.00016 0.00093 -0.00109 0.00051 0.00104 -0.00156 0.00020 -0.00030 0.00010 0.00141 -0.00126 -0.00015 0.00186 -0.00161 -0.00026 -0.00049 0.00134 -0.00085 0.00041 0.00030 -0.00071 -0.00001 -0.00003 0.00005 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0.00001 -0.00005 0.00004 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00005 -0.00005 0.00002 0.00002 -0.00005 -0.00007 -0.00004 -0.00005 -0.00007 -0.00006 -0.00002 -0.00001 0.00000 0.00004 0.00001 0.00005 0.00001 0.00001 0.00001 0.00001 0.00009 0.00008 0.00011 0.00010 0.00000 0.00000 -0.00004 -0.00005 2.66342 1.91808 1.91331 2.66329 1.91324 1.91797 2.64806 1.91812 1.91825 2.88506 2.88808 2.09471 2.09471 2.69337 2.65023 2.78293 2.66551 2.70229 2.64763 2.66948 2.68730 2.07553 2.68089 2.07460 2.70005 2.07479 2.66678 2.07204 2.71785 2.69644 2.07405 2.08412 2.15246 2.04660 2.15376 2.08315 2.04628 2.10845 2.10758 2.06715 1.79384 1.95793 1.95795 1.94766 1.94767 1.86105 1.92124 2.26488 2.09707 1.89631 2.09473 2.29214 1.91600 2.24911 2.11807 1.89738 2.30399 2.08182 2.10362 2.10689 2.07267 2.10094 2.10649 2.07575 2.08404 2.10957 2.08958 2.09088 2.10804 2.08427 2.08699 2.11217 2.08402 2.08861 2.10859 2.08599 2.10095 2.10147 2.08077 2.11079 2.09233 2.08006 0.00049 -3.14123 3.14123 -0.00049 -3.13995 0.00178 -0.00070 3.14103 0.00086 -3.14086 3.14090 -0.00081 0.00000 3.14157 -2.09438 1.04719 2.09440 -1.04721 0.00000 -3.14159 2.10147 -1.04011 -2.10150 1.04011 0.00000 -3.14156 -3.14158 0.00005 -3.14156 -0.00003 0.00001 3.14154 0.00000 3.14159 3.14156 -0.00004 -0.00003 3.14156 -3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00001 3.14159 -0.00004 0.00000 3.14156 -3.14158 0.00000 0.00001 3.14159 3.14139 -0.00007 -0.00015 3.14158 -3.14149 -0.00003 0.00010 3.14156 3.14147 0.00000 -0.00009 -3.14156 -0.00001 -3.14158 -3.14159 0.00003 0.00008 -3.14138 3.14154 0.00009 -3.14147 0.00010 0.00000 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001046 0.000271 0.007045 0.001626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.329960e-05 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 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 15 16 13 24 25 14 26 27 15 28 29 5 7 17 18 6 9 8 10 8 11 12 13 19 14 20 15 21 16 22 14 16 23 1.4107 1.0148 1.0127 1.4106 1.0126 1.0148 1.4029 1.015 1.015 1.5292 1.53 1.1078 1.1078 1.4255 1.4031 1.4735 1.4115 1.4301 1.4021 1.4133 1.423 1.0981 1.4196 1.0978 1.4287 1.0979 1.4121 1.0966 1.4366 1.4267 1.0976 -DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0009|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A50 A51 13 13 24 14 14 26 15 15 28 5 5 5 7 7 17 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 1 1 9 2 2 10 3 3 11 12 12 15 1 1 1 2 2 2 3 3 3 4 4 4 4 4 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 14 14 14 15 15 15 16 16 16 24 25 25 26 27 27 28 29 29 7 17 18 17 18 18 6 9 9 8 10 10 8 11 11 7 12 12 13 19 19 14 20 20 15 21 21 16 22 22 9 14 14 10 13 13 11 16 16 15 23 23 119.2748 123.1921 117.533 123.2667 119.215 117.5181 120.6987 120.612 118.6892 102.6414 112.0078 112.0095 111.5014 111.502 107.2482 110.1388 129.6282 120.233 108.6406 119.9917 131.3676 109.8565 128.8354 121.308 108.7227 131.894 119.3834 120.4146 120.5875 118.9978 120.3037 120.6987 118.9976 119.3308 120.7643 119.9049 119.7307 120.8723 119.397 119.5484 120.9852 119.4664 119.6022 120.8072 119.5906 120.3277 120.2994 119.3729 120.8742 119.8344 119.2913 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 24 24 25 25 26 26 27 27 28 28 29 29 7 7 17 17 18 18 5 5 17 17 18 18 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 1 1 9 9 3 3 11 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 9 14 9 14 10 13 10 13 11 16 11 16 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 19 13 19 7 12 7 12 14 20 14 20 6 12 6 12 15 21 15 21 16 22 16 22 1 14 1 14 2 13 2 13 3 16 3 16 15 23 15 23 2 10 2 10 12 23 12 0.0343 -179.9741 179.9597 -0.0487 -179.9182 0.09 -0.0573 179.951 0.07 -179.9348 179.9403 -0.0645 0.0009 179.9982 -119.7219 60.2754 119.7252 -60.2775 -0.0004 -179.998 120.0739 -59.9237 -120.0769 59.9255 -0.0011 -180.0022 -179.9987 0.0002 -179.9963 0.0011 0.0008 179.9982 0.0008 179.997 180.0021 -0.0017 -0.0015 180.0014 -180.0029 0.0 -0.0002 -179.997 179.9976 0.0008 179.9982 -0.0029 0.0009 179.9998 -179.9967 0.0026 -0.0008 179.9985 179.9911 -0.0006 -0.0062 180.0021 -179.99 0.0018 0.0071 179.9989 179.9927 -0.0025 -0.0062 -180.0014 -0.0009 -179.9999 -180.0002 0.0008 -0.0006 -179.9923 179.991 -0.0007 -179.9927 0.0063 0.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15919999999994 AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,13,14,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s1s9;s2s10s13;s3s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.840354 0.000000 9.642593 9.147757 0.000000 5.021325 5.678675 5.029800 0.000000 3.673201 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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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15901 0.83145 0.80564 0.75719 0.94471 0.96838 1.24438 0.19849 0.21493 0.59924 1.15900 0.83145 0.80520 0.75889 0.95536 0.95681 1.24609 0.18931 0.22201 0.60064 1.15902 0.83142 0.80845 0.75811 0.94264 0.97522 1.23684 0.20618 0.21249 0.58980 1.17417 0.81412 0.72264 0.66037 0.87172 0.91581 0.93275 0.18479 0.16903 0.25434 1.17430 0.81375 0.74869 0.39702 0.91740 0.90402 0.79672 -0.08868 -0.17327 0.21126 1.17425 0.81369 0.75186 0.40833 0.92311 0.92553 0.80392 -0.07058 -0.21790 0.21600 1.17436 0.81369 0.75514 0.39772 0.93135 0.90674 0.76243 -0.11660 -0.15098 0.20466 1.17424 0.81370 0.75193 0.41056 0.92026 0.92687 0.80968 -0.05045 -0.14941 0.22199 1.17421 0.81402 0.73759 0.57029 0.93147 0.92334 0.82484 0.23032 0.20674 0.27318 1.17420 0.81402 0.73744 0.54976 0.91312 0.93595 0.83039 0.17558 0.22782 0.27549 1.17421 0.81401 0.73795 0.56624 0.93441 0.92073 0.82790 0.22521 0.20682 0.26873 1.17431 0.81400 0.74842 0.52866 0.92701 0.94572 0.77233 0.07324 0.16309 0.24962 1.17430 0.81400 0.75909 0.30211 0.82820 0.93358 0.84094 -0.03271 -0.16169 0.19433 1.17431 0.81399 0.75899 0.30465 0.88919 0.87331 0.83628 -0.05910 -0.14315 0.19417 1.17440 0.81406 0.76902 0.28405 0.82407 0.95828 0.79208 -0.06940 -0.30314 0.18112 1.17428 0.81412 0.74253 0.53323 0.92625 0.90728 0.81988 0.18397 0.10062 0.27486 0.51264 0.24989 0.51264 0.24990 0.52141 0.24482 0.52102 0.24998 0.52133 0.24014 0.52248 0.24185 0.52006 0.26336 0.49735 0.19701 0.50538 0.21431 0.50564 0.21511 0.49720 0.19778 0.49898 0.20313 0.49871 0.20372 -1.2005 0.0965 -0.0024 1.2044 -52.6386 -76.3578 -102.6618 2.9274 0.0575 0.0089 24.5808 0.8616 -25.4424 2.9274 0.0575 0.0089 -13.6744 -10.6590 -0.0019 -13.6917 -3.7806 -0.0177 3.3675 4.5294 -0.0249 -0.0225 -3050.2880 -814.3076 -118.3475 26.0626 1.5261 17.8109 0.0509 -0.0267 0.0040 -717.4546 -937.0695 -192.0697 0.1276 0.1006 -1.3348 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 0 198.15919999999994 AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,13,14,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s1s9;s2s10s13;s3s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.885267 0.000000 9.789596 9.286833 0.000000 5.100660 5.762237 5.097799 0.000000 3.734187 4.250894 6.103533 1.529169 0.000000 4.251975 3.738876 5.697757 2.423126 1.425531 0.000000 6.110966 6.092678 3.727589 1.529986 2.388148 2.359872 0.000000 5.701715 5.070871 4.248002 2.423303 2.354989 1.473461 1.430087 0.000000 2.448508 3.765499 7.497791 2.654091 1.403150 2.452605 3.772952 3.685069 0.000000 3.764842 2.446080 6.842575 3.758770 2.456809 1.411455 3.746454 2.629111 2.837610 0.000000 7.501629 7.430996 2.456230 2.645247 3.769289 3.694805 1.402131 2.468816 5.131188 5.031775 0.000000 6.854994 5.719339 3.747937 3.757430 3.745225 2.636228 2.454787 1.413315 5.024754 3.350030 2.852330 0.000000 1.410706 2.475710 8.417577 3.922627 2.452676 2.841356 4.778946 4.294674 1.423048 2.468437 6.179384 5.448419 0.000000 2.478011 1.410566 8.128102 4.354303 2.840367 2.455519 4.766564 3.880117 2.469843 1.419608 6.135927 4.750653 1.436590 0.000000 8.420087 7.891699 1.402855 3.913119 4.770932 4.296995 2.443260 2.845186 6.173050 5.446070 1.428652 2.469322 7.037883 6.725261 0.000000 8.123702 7.128622 2.454225 4.330481 4.745803 3.871879 2.815374 2.443593 6.113200 4.740274 2.464999 1.412146 6.713186 6.123774 1.426748 0.000000 5.400610 6.319813 5.389601 1.107781 2.198891 3.184150 2.193278 3.182122 3.030393 4.449278 3.008761 4.443554 4.350200 4.927743 4.330782 4.896532 0.000000 5.400739 6.319955 5.389584 1.107782 2.198913 3.184189 2.193287 3.182149 3.030431 4.449337 3.008782 4.443605 4.350267 4.927820 4.330814 4.896588 1.783846 0.000000 2.664454 4.649645 8.020020 2.946396 2.177742 3.452471 4.325315 4.531805 1.098052 3.935624 5.580864 5.921559 2.178483 3.460584 6.768548 6.896147 3.075620 3.075656 0.000000 4.648784 2.661927 6.901999 4.608692 3.457288 2.186202 4.283220 2.950145 3.935380 1.097800 5.416814 3.190322 3.458806 2.175186 5.551292 4.594989 5.317603 5.317671 5.033367 0.000000 8.013649 8.261098 2.696855 2.933667 4.316392 4.536629 2.178546 3.466279 5.577292 5.924271 1.097867 3.950195 6.769060 6.914760 2.193243 3.460941 3.047622 3.047623 5.831126 6.408387 0.000000 6.925752 5.343070 4.623954 4.611715 4.289007 2.963991 3.457492 2.188700 5.414289 3.198954 3.948819 1.096569 5.560387 4.609197 3.456622 2.171825 5.317323 5.317384 6.408886 2.687116 5.046669 0.000000 9.030658 7.782539 2.683540 5.426847 5.780025 4.796325 3.912897 3.438064 7.122926 5.488671 3.456754 2.177366 7.622693 6.902655 2.184605 1.097554 5.978161 5.978224 7.946092 5.154502 4.364581 2.496436 0.000000 1.014845 3.899794 10.129978 5.210150 4.029133 4.822963 6.405378 6.209384 2.632492 4.567935 7.756891 7.458955 2.102415 3.388972 8.798789 8.652867 5.387262 5.387246 2.409781 5.525482 8.141747 7.645600 9.614902 0.000000 1.012655 2.607868 10.537473 6.013032 4.582745 4.887152 6.918467 6.359914 3.385420 4.138642 8.319263 7.403193 2.140019 2.731807 9.149357 8.731057 6.343834 6.343799 3.676614 4.855550 8.895340 7.336830 9.575929 1.733637 0.000000 2.607544 1.012601 10.216694 6.413961 4.884804 4.586697 6.907039 5.977586 4.139582 3.383013 8.274948 6.700626 2.729374 2.140573 8.816348 8.105528 6.907652 6.907486 4.856725 3.674046 9.050781 6.352688 8.782817 3.583280 2.001448 0.000000 3.899724 1.014762 9.289373 6.276247 4.823382 4.035086 6.376165 5.194983 4.568453 2.630319 7.640770 5.596541 3.386833 2.101601 7.921389 7.002215 6.883167 6.883108 5.526217 2.407226 8.553131 5.038822 7.530911 4.914031 3.583374 1.733383 0.000000 10.167138 9.920719 1.015008 5.246628 6.435996 6.238708 4.058282 4.850082 7.794771 7.478613 2.666892 4.573354 8.835066 8.693575 2.110005 3.376920 5.415013 5.415306 8.191966 7.650175 2.474648 5.520357 3.695708 10.415503 10.973236 10.815427 10.003177 0.000000 10.498394 9.760285 1.014950 5.986639 6.876819 6.312645 4.547704 4.839571 8.279650 7.340635 3.378352 4.068674 9.104932 8.685592 2.109079 2.663725 6.315058 6.315310 8.871587 7.257420 3.708733 4.770334 2.458798 10.902187 11.195595 10.722129 9.664449 1.746271 0.000000 1.5948705 0.2693643 0.2307812 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6757 LenP2D= 22767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.96D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -666.272718919744 -666.370728740068 -0.098009820324 -666.527154376336 -0.156425636268 -666.228758867478 0.298395508858 -666.532126350836 -0.303367483358 -666.567485816995 -0.035359466159 -666.567571775701 -0.000085958707 -666.567623344947 -0.000051569246 -666.567623992090 -0.000000647143 -666.567623469809 0.000000522281 -666.567624481003 -0.000001011193 -666.567624501720 -0.000000020717 -666.567624544366 -0.000000042647 -666.567624546398 -0.000000002032 -666.567624546448 -0.000000000050 -666.567624546471 -0.000000000023 -666.567624546475 -0.000000000004 -666.567624546 17 6.640009417049e+02 -3.562998136380e+03 1.226970894594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 983040000 MDV= 831683237 LenX= 831683237 LenY= 831648200 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.72304669e-01 3.79765401e-02 -9.46363695e-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 27 28 29 7 7 7 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 1 0.005317757 -0.005397775 0.000012569 0.002422325 0.007926543 -0.000009754 -0.009428445 -0.001684112 0.000028989 -0.001719914 -0.012975908 -0.000016015 0.007596852 0.009068601 0.000032766 0.004221392 0.006381577 -0.000002598 -0.001008820 0.008889680 -0.000008824 -0.008761259 0.004678733 0.000020248 0.007789052 0.002211183 -0.000028641 0.000072703 -0.004471474 -0.000016537 -0.007409972 0.010968607 0.000021779 0.008135942 -0.008328059 -0.000000697 -0.029575858 0.015508566 -0.000009053 -0.014229809 -0.028602570 0.000028199 0.035617879 -0.004181209 -0.000057159 0.000361292 -0.013108406 -0.000006116 0.001416268 0.009856965 0.003012219 0.001425671 0.009859836 -0.003007948 -0.004013562 0.006711138 0.000004460 -0.000176513 -0.007334001 0.000002796 0.004488728 0.006640327 -0.000001939 -0.002692671 -0.006771097 0.000000802 0.005744554 -0.003608801 0.000007000 -0.002225386 0.001306320 -0.000002309 -0.005259089 0.002565110 -0.000001141 -0.003504103 -0.004824178 -0.000002590 -0.001301855 -0.002118841 -0.000002246 0.003183493 0.001807229 0.000000655 0.003513347 -0.000973987 0.000001084 0.035617879 0.007849747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -666.577104362097 -666.577210592836 -0.000106230739 -666.577202487910 0.000008104926 -666.577213689464 -0.000011201554 -666.577208038170 0.000005651294 -666.577208097155 -0.000000058985 -666.577208299281 -0.000000202126 -666.577208419353 -0.000000120072 -666.577208433082 -0.000000013729 -666.577208433450 -0.000000000369 -666.577208433549 -0.000000000098 -666.577208433574 -0.000000000026 -666.577208434 12 6.631400170844e+02 -3.533861471947e+03 1.212917183280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 983040000 MDV= 831683237 LenX= 831683237 LenY= 831648200 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= 17391 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 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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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 1.15901 0.83145 0.80579 0.75728 0.94557 0.96846 1.24196 0.19486 0.21853 0.59410 1.15901 0.83146 0.80543 0.75816 0.95616 0.95702 1.24384 0.18958 0.22314 0.59572 1.15902 0.83143 0.80870 0.75730 0.94539 0.97557 1.23404 0.20087 0.21784 0.58257 1.17422 0.81414 0.72010 0.68685 0.86057 0.90835 0.92544 0.19699 0.17214 0.24418 1.17433 0.81380 0.74701 0.42620 0.90680 0.89673 0.79432 -0.09086 -0.17741 0.21423 1.17431 0.81376 0.74893 0.44886 0.90686 0.91550 0.79896 -0.07791 -0.22760 0.22162 1.17440 0.81375 0.75342 0.43087 0.92082 0.89831 0.75897 -0.12278 -0.15450 0.20993 1.17431 0.81377 0.74848 0.45716 0.90434 0.91415 0.80387 -0.05766 -0.14978 0.22820 1.17426 0.81406 0.73600 0.58726 0.91608 0.91032 0.82377 0.22390 0.19966 0.28328 1.17425 0.81407 0.73596 0.56781 0.89701 0.92432 0.82815 0.17810 0.22075 0.28477 1.17426 0.81406 0.73612 0.58596 0.91892 0.90655 0.82575 0.21619 0.19932 0.27915 1.17436 0.81404 0.74796 0.54467 0.91492 0.93453 0.76749 0.06879 0.15869 0.25485 1.17434 0.81407 0.75725 0.32839 0.82448 0.91874 0.83310 -0.03646 -0.15219 0.20111 1.17435 0.81405 0.75766 0.32649 0.88414 0.86196 0.82892 -0.06713 -0.13976 0.20033 1.17444 0.81411 0.76740 0.30692 0.82169 0.94723 0.78484 -0.06781 -0.28229 0.18638 1.17432 0.81416 0.74229 0.54311 0.91732 0.89671 0.81725 0.17571 0.09618 0.28141 0.50736 0.25943 0.50736 0.25943 0.51664 0.26379 0.51622 0.26559 0.51619 0.25693 0.51737 0.25541 0.51581 0.27422 0.49629 0.19795 0.50211 0.21423 0.50239 0.21497 0.49621 0.19834 0.49684 0.20264 0.49672 0.20329 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 N N N 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 H -0.717016 -0.719515 -0.712721 -0.702979 0.294854 0.276700 0.316822 0.163172 -0.668574 -0.625183 -0.656274 -0.380304 0.337166 0.358975 0.547079 -0.458458 0.233207 0.233207 0.219574 0.218194 0.226873 0.227221 0.209971 0.305761 0.283654 0.282648 0.305452 0.300511 0.299984 0.00000 -5.09129182e-01 2.03106622e-02 -6.48739535e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2941 0.0516 -0.0016 1.2951 -48.0396 -76.3021 -103.5851 3.3791 0.0494 0.0081 27.9360 -0.3265 -27.6095 3.3791 0.0494 0.0081 -14.8199 -10.4962 0.0036 -15.4928 -5.3666 0.0018 3.2013 4.4583 -0.0186 -0.0251 -2997.0026 -830.0481 -120.3888 33.8395 1.3441 23.5823 0.0421 -0.0503 -0.0046 -735.2512 -972.5143 -197.3527 0.1444 0.0938 -0.8874 0 -666.5772084 9.699E-9 6.272E-4 20.769719,-0.2427516,-20.5269674,2.5122519,0.036739,0.0060384 C01 [X(C13H13N3)] -0.5091292 0.0203107 -0.0006487 @ 0.001153838 -0.000509206 -0.000007477 0.000730745 0.001019356 -0.000002831 -0.001453021 -0.000109718 0.000013264 -0.000615247 -0.003021914 -0.000001657 0.000382054 0.001005948 0.000000395 -0.000102098 -0.000136702 0.000001006 0.000557723 0.000540927 0.000000911 -0.000646267 -0.000606752 0.000001991 0.000464098 -0.001134032 -0.000000702 0.000016283 0.000876631 -0.000000615 -0.001297365 -0.000255322 -0.000001141 0.000580361 0.000660702 -0.000001159 -0.000497146 0.001766458 0.000006619 0.000423200 -0.001674652 -0.000002530 0.001441702 0.000167341 -0.000001166 -0.001060391 0.000029781 -0.000001232 0.000132704 0.000708639 -0.000219977 0.000132058 0.000707399 0.000220608 -0.000324946 -0.000042013 -0.000000170 -0.000045008 0.000068771 -0.000000252 0.000221228 -0.000153352 -0.000000702 -0.000059657 0.000163043 0.000000424 0.000080961 0.000131636 -0.000000781 -0.000436157 -0.000036049 0.000001127 -0.000128713 0.000433014 0.000005154 0.000072177 -0.000440208 -0.000003199 -0.000409204 -0.000185762 0.000003698 0.000319477 -0.000168463 -0.000005181 0.000366612 0.000194501 -0.000004422 198.15919999999994 AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,13,14,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s1s9;s2s10s13;s3s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000227149 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,13,14,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s1s9;s2s10s13;s3s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15711.inp" -scrdir="/scratch/" chk=000227149-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 000227149 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 14 14 14 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 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 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 (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| 0.003025 0.000629 0.006543 0.002116 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.382674e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 991.2270910452 186 436 186 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 29 29 29 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 0 198.15919999999994 AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,13,14,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s1s9;s2s10s13;s3s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.885267 0.000000 9.789595 9.286833 0.000000 5.100660 5.762236 5.097799 0.000000 3.734187 4.250894 6.103533 1.529169 0.000000 4.251975 3.738876 5.697757 2.423126 1.425531 0.000000 6.110966 6.092678 3.727588 1.529987 2.388149 2.359872 0.000000 5.701714 5.070870 4.248002 2.423302 2.354989 1.473461 1.430087 0.000000 2.448508 3.765499 7.497790 2.654090 1.403150 2.452605 3.772952 3.685068 0.000000 3.764842 2.446079 6.842575 3.758770 2.456810 1.411455 3.746454 2.629111 2.837610 0.000000 7.501628 7.430996 2.456230 2.645247 3.769288 3.694805 1.402131 2.468816 5.131187 5.031775 0.000000 6.854994 5.719339 3.747937 3.757431 3.745225 2.636227 2.454787 1.413315 5.024754 3.350030 2.852331 0.000000 1.410705 2.475710 8.417576 3.922626 2.452676 2.841356 4.778946 4.294673 1.423048 2.468437 6.179384 5.448418 0.000000 2.478011 1.410566 8.128101 4.354302 2.840366 2.455518 4.766564 3.880116 2.469843 1.419608 6.135926 4.750652 1.436589 0.000000 8.420086 7.891698 1.402855 3.913119 4.770932 4.296994 2.443260 2.845186 6.173049 5.446070 1.428653 2.469322 7.037883 6.725261 0.000000 8.123701 7.128622 2.454224 4.330482 4.745803 3.871879 2.815374 2.443594 6.113200 4.740274 2.464999 1.412146 6.713186 6.123774 1.426747 0.000000 5.400610 6.319813 5.389600 1.107781 2.198891 3.184150 2.193278 3.182122 3.030393 4.449279 3.008760 4.443553 4.350200 4.927742 4.330781 4.896531 0.000000 5.400738 6.319955 5.389584 1.107782 2.198912 3.184189 2.193287 3.182149 3.030431 4.449338 3.008781 4.443605 4.350267 4.927820 4.330815 4.896588 1.783845 0.000000 2.664454 4.649645 8.020019 2.946395 2.177742 3.452471 4.325316 4.531805 1.098052 3.935624 5.580863 5.921559 2.178483 3.460584 6.768547 6.896146 3.075620 3.075656 0.000000 4.648784 2.661927 6.901998 4.608692 3.457289 2.186202 4.283220 2.950144 3.935380 1.097800 5.416814 3.190322 3.458806 2.175187 5.551291 4.594990 5.317603 5.317671 5.033367 0.000000 8.013648 8.261098 2.696855 2.933667 4.316392 4.536629 2.178546 3.466280 5.577292 5.924271 1.097867 3.950195 6.769060 6.914760 2.193244 3.460941 3.047621 3.047623 5.831125 6.408387 0.000000 6.925751 5.343070 4.623953 4.611715 4.289007 2.963991 3.457491 2.188700 5.414289 3.198954 3.948819 1.096569 5.560387 4.609197 3.456621 2.171825 5.317322 5.317384 6.408886 2.687116 5.046669 0.000000 9.030657 7.782539 2.683540 5.426847 5.780025 4.796324 3.912896 3.438065 7.122925 5.488671 3.456755 2.177366 7.622693 6.902655 2.184605 1.097554 5.978160 5.978224 7.946092 5.154502 4.364581 2.496436 0.000000 1.014845 3.899794 10.129977 5.210150 4.029133 4.822963 6.405378 6.209383 2.632492 4.567935 7.756890 7.458955 2.102415 3.388972 8.798789 8.652867 5.387263 5.387246 2.409782 5.525482 8.141747 7.645600 9.614902 0.000000 1.012655 2.607867 10.537472 6.013031 4.582745 4.887152 6.918468 6.359913 3.385420 4.138642 8.319263 7.403193 2.140019 2.731807 9.149357 8.731057 6.343834 6.343799 3.676614 4.855550 8.895340 7.336830 9.575928 1.733637 0.000000 2.607544 1.012601 10.216693 6.413960 4.884804 4.586697 6.907039 5.977585 4.139582 3.383012 8.274948 6.700626 2.729374 2.140573 8.816348 8.105529 6.907652 6.907486 4.856725 3.674046 9.050781 6.352688 8.782816 3.583280 2.001448 0.000000 3.899723 1.014761 9.289372 6.276247 4.823382 4.035086 6.376165 5.194983 4.568453 2.630319 7.640771 5.596542 3.386832 2.101602 7.921389 7.002216 6.883167 6.883108 5.526217 2.407227 8.553132 5.038823 7.530911 4.914031 3.583374 1.733382 0.000000 10.167137 9.920719 1.015009 5.246628 6.435995 6.238707 4.058282 4.850082 7.794771 7.478613 2.666892 4.573354 8.835065 8.693574 2.110005 3.376919 5.415012 5.415306 8.191966 7.650175 2.474648 5.520357 3.695709 10.415503 10.973236 10.815427 10.003177 0.000000 10.498394 9.760285 1.014950 5.986639 6.876819 6.312644 4.547704 4.839572 8.279649 7.340635 3.378352 4.068675 9.104932 8.685592 2.109079 2.663725 6.315058 6.315310 8.871587 7.257421 3.708733 4.770334 2.458799 10.902187 11.195595 10.722129 9.664450 1.746271 0.000000 C13H13N3 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 0 198.15919999999994 AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,13,14,3,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s1s9;s2s10s13;s3s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s1;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5948705 0.2693644 0.2307812 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= 7503 NPrTT= 38601 LenC2= 6757 LenP2D= 22767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.96D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -666.299315852372 -666.386333122834 -0.087017270462 -666.530434788695 -0.144101665861 -666.155080829371 0.375353959324 -666.531229664879 -0.376148835508 -666.577094353496 -0.045864688617 -666.577144975641 -0.000050622145 -666.577205750299 -0.000060774659 -666.577206842303 -0.000001092003 -666.577208493222 -0.000001650920 -666.577208651431 -0.000000158209 -666.577208678471 -0.000000027040 -666.577208851331 -0.000000172860 -666.577208855641 -0.000000004310 -666.577208855758 -0.000000000117 -666.577208855861 -0.000000000103 -666.577208855853 0.000000000008 -666.577208856 17 6.631400285419e+02 -3.533861555991e+03 1.212917227548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510268. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.09D-15 1.11D-09 XBig12= 1.04D+03 2.38D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.09D-15 1.11D-09 XBig12= 1.59D+02 3.53D+00. 87 vectors produced by pass 2 Test12= 8.09D-15 1.11D-09 XBig12= 5.49D-01 8.22D-02. 87 vectors produced by pass 3 Test12= 8.09D-15 1.11D-09 XBig12= 3.38D-04 2.20D-03. 64 vectors produced by pass 4 Test12= 8.09D-15 1.11D-09 XBig12= 4.58D-08 2.40D-05. 10 vectors produced by pass 5 Test12= 8.09D-15 1.11D-09 XBig12= 4.98D-12 2.24D-07. 2 vectors produced by pass 6 Test12= 8.09D-15 1.11D-09 XBig12= 2.37D-15 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 424 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.815 -2.538 167.684 -0.006 -0.002 69.074 612.111 -7.837 363.972 0.007 -0.001 105.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1577S Mon Jan 8 06:08:22 2018 -13.99554 -13.99400 -13.99313 -9.93273 -9.92905 -9.92872 -9.88956 -9.88746 -9.88360 -9.88170 -9.88107 -9.87940 -9.87888 -9.87867 -9.87786 -9.87664 -0.83858 -0.82348 -0.80291 -0.77418 -0.72774 -0.68928 -0.66328 -0.64685 -0.61461 -0.60101 -0.55887 -0.52790 -0.51563 -0.51174 -0.48077 -0.45800 -0.45292 -0.44906 -0.44371 -0.41735 -0.39786 -0.38187 -0.37688 -0.36531 -0.36106 -0.34940 -0.34103 -0.33041 -0.31707 -0.31331 -0.30406 -0.27410 -0.27256 -0.27101 -0.25627 -0.23247 -0.20016 -0.17884 -0.15656 -0.12611 -0.02363 -0.01346 0.00456 0.03195 0.04299 0.06830 0.08878 0.09790 0.10726 0.11068 0.11346 0.11827 0.12553 0.14403 0.15732 0.15992 0.16578 0.17625 0.18592 0.19046 0.20907 0.21448 0.22674 0.23635 0.24101 0.24498 0.25024 0.25901 0.28142 0.28687 0.29125 0.29553 0.30661 0.31176 0.31742 0.32835 0.33010 0.34441 0.34889 0.36026 0.36044 0.37206 0.37926 0.39122 0.39773 0.39781 0.40690 0.41447 0.42171 0.42362 0.43127 0.43452 0.44399 0.44778 0.45918 0.46086 0.46720 0.47031 0.47247 0.47997 0.48824 0.52037 0.53643 0.54667 0.54674 0.55712 0.57544 0.58215 0.58457 0.58999 0.61919 0.63669 0.64978 0.67778 0.68602 0.69059 0.73907 0.75117 0.75545 0.76942 0.77664 0.80949 0.84723 0.86059 0.87301 0.90555 0.92335 0.93442 0.95939 0.96520 0.97563 0.98777 1.00827 1.02570 1.04692 1.06269 1.06938 1.07542 1.12282 1.14957 1.16132 1.19274 1.19796 1.20252 1.22056 1.28473 1.32602 1.36666 1.38669 1.42235 1.45604 1.46774 1.49062 1.49902 22.28558 22.47049 22.55514 22.60828 22.64248 22.65059 22.68263 22.70296 22.74439 22.76476 22.77244 22.81909 22.85845 31.49980 31.50948 31.51696 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 N N N 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 H -0.717018 -0.719516 -0.712726 -0.702995 0.294889 0.276669 0.316822 0.163180 -0.668569 -0.625164 -0.656283 -0.380295 0.337161 0.358965 0.547090 -0.458465 0.233207 0.233207 0.219572 0.218192 0.226870 0.227220 0.209977 0.305761 0.283653 0.282648 0.305453 0.300510 0.299984 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 N N N C C C C C C C C C C C C C -0.127604 -0.131416 -0.112232 -0.236581 0.294889 0.276669 0.316822 0.163180 -0.448996 -0.406972 -0.429413 -0.153074 0.337161 0.358965 0.547090 -0.248488 0.00000 5.08958056e-01 -2.45250957e-02 -6.48509620e-04 3.13815275e+02 -2.53799341e+00 1.67684457e+02 -5.51911318e-03 -1.74389934e-03 6.90740071e+01 -462.6284 -0.0012 -0.0009 -0.0008 8.2563 12.9115 18.8298 60.8369 97.2462 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 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 -462.6268 60.8138 97.2412 146.6823 149.7321 174.2759 200.3525 246.8484 277.9272 293.1932 298.3092 304.1485 329.0955 330.1999 347.3894 347.5412 404.7855 412.0636 429.9062 436.0812 485.0792 549.3242 556.0734 565.7214 603.9021 649.0277 712.1922 721.7233 725.4573 745.9762 766.5104 808.6011 810.3649 841.0348 855.2771 858.0481 925.9104 929.3832 955.3559 965.3148 1005.9693 1029.7320 1047.3608 1105.4516 1127.1263 1144.3572 1152.4020 1192.5013 1221.3629 1228.7309 1279.0018 1282.8806 1318.7758 1350.2443 1383.4299 1413.5574 1430.8985 1444.5129 1468.3603 1493.5865 1502.8527 1587.3838 1609.2331 1617.5111 1632.3954 1638.0885 1640.6257 1671.3404 2976.8810 3023.0623 3105.6762 3108.2697 3110.3564 3111.2369 3135.9699 3570.6662 3586.0138 3591.2044 3714.2642 3723.9813 3729.2245 1.0460 5.1006 4.0715 4.5710 2.4427 1.5769 3.2721 2.3518 1.4095 1.2237 1.1740 4.3360 3.6706 2.3653 3.6839 1.0454 3.9258 3.5514 2.6377 3.1738 4.6278 6.3289 3.1319 3.3079 5.0476 4.0832 6.0327 3.2977 5.6269 2.9085 5.3660 3.6104 1.5056 1.4639 1.7615 1.4944 2.8248 1.4070 2.1924 4.2231 1.6066 1.4507 1.3569 2.6648 1.1385 1.9020 1.4000 1.7110 1.7506 2.2180 1.6690 1.8638 2.4100 4.6899 6.6077 3.2011 1.2541 5.7104 5.0904 4.0081 4.6570 7.1635 7.0292 1.5206 1.6613 2.4617 3.1673 1.1277 1.0596 1.1003 1.0907 1.0906 1.0890 1.0893 1.0964 1.0443 1.0451 1.0456 1.1043 1.1035 1.1017 0.1319 0.0111 0.0227 0.0579 0.0323 0.0282 0.0774 0.0844 0.0641 0.0620 0.0616 0.2363 0.2342 0.1519 0.2619 0.0744 0.3790 0.3553 0.2872 0.3556 0.6416 1.1252 0.5706 0.6238 1.0846 1.0134 1.8029 1.0121 1.7448 0.9536 1.8575 1.3908 0.5825 0.6101 0.7592 0.6483 1.4269 0.7161 1.1790 2.3186 0.9579 0.9063 0.8770 1.9186 0.8522 1.4675 1.0955 1.4335 1.5386 1.9730 1.6086 1.8072 2.4695 5.0378 7.4511 3.7686 1.5129 7.0203 6.4665 5.2680 6.1971 10.6350 10.7248 2.3440 2.6082 3.8919 5.0229 1.8559 5.5326 5.9248 6.1984 6.2078 6.2074 6.2125 6.3529 7.8446 7.9182 7.9452 8.9758 9.0167 9.0275 0.0024 3.9119 0.4943 3.6573 184.3975 221.4339 8.2261 90.9860 135.3983 254.7729 1.9349 1.5287 0.2569 75.4872 2.1507 0.2201 6.1191 2.0916 0.2166 6.4364 0.2405 19.2305 1.2312 0.7229 0.1035 4.1152 0.2034 0.9553 3.6324 0.2732 0.3000 3.8939 53.9336 52.7974 20.4495 1.1365 4.6340 1.2941 16.7453 0.8411 3.5106 2.0895 23.8979 18.6675 0.0152 32.4621 8.4234 1.8750 2.6275 38.4751 56.3197 11.9751 88.7024 52.9296 67.5566 84.1457 13.4526 77.0273 37.6038 305.5531 29.6120 58.4931 99.1313 22.5973 7.5638 214.5141 223.3685 235.3562 33.9894 13.1750 42.5177 23.6216 11.3335 33.3446 29.5064 96.0151 39.7978 74.1014 17.8512 17.9234 7.4328 7 7 7 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 1 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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