Gaussian 09 GINC-KIMIK2023 CBGUSER 000272229 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.1545999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,7,6,10,9,8,11,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:29O1NNN2NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s7s8;s2;s1s4s9;s3s4s5;s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s3;s13;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12422.inp" -scrdir="/scratch/" chk=000272229.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272229 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 13 13 14 14 15 15 16 16 17 11 6 7 10 8 12 22 11 12 12 28 29 8 18 19 9 20 21 9 11 13 14 15 23 16 24 17 25 17 26 27 1.2063 1.5088 1.5175 1.428 1.3961 1.4384 1.0149 1.4456 1.3139 1.4185 1.024 1.0139 1.5096 1.1146 1.1114 1.4991 1.1112 1.1139 1.3642 1.4695 1.4137 1.412 1.3936 1.0875 1.3957 1.0856 1.3992 1.0904 1.3969 1.09 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 6 6 7 8 8 12 11 12 12 28 2 2 2 8 8 18 2 2 2 9 9 20 3 3 6 7 7 8 2 2 13 1 1 4 3 3 4 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 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 17 17 17 7 10 10 12 22 22 12 28 29 29 8 18 19 18 19 19 9 20 21 20 21 21 6 9 9 8 11 11 13 14 14 4 9 9 4 5 5 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 108.5385 117.4679 117.8643 115.567 121.366 122.2633 122.9053 113.2815 116.239 111.1943 103.9058 107.2046 113.588 111.9827 112.1043 107.9921 104.974 113.3208 107.3463 111.4165 111.7736 107.9844 125.7222 122.212 112.0554 110.5255 127.0349 122.4377 119.7018 120.7667 119.1795 120.0681 126.8067 113.1188 123.6504 114.5977 121.6778 119.9285 120.7704 119.2935 119.9278 120.9481 119.116 120.812 119.4386 119.7494 120.8065 119.3984 119.7951 119.3441 120.2657 120.3898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 12 12 22 22 8 8 22 22 12 12 11 11 28 28 29 29 2 2 18 18 19 19 2 2 20 20 21 21 3 3 6 6 7 7 8 8 2 2 14 14 2 2 13 13 10 10 23 23 10 10 24 24 13 13 25 25 14 14 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 18 19 8 18 19 9 20 21 9 20 21 13 14 13 14 6 9 6 9 4 5 4 5 1 9 3 5 3 4 3 4 3 9 3 9 3 9 8 11 8 11 8 11 7 11 7 11 1 4 1 4 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27 0.0673 -118.6411 122.1473 -136.8122 104.4793 -14.7323 -0.2146 -122.0115 118.8514 136.4697 14.6728 -104.4643 162.2804 -24.5868 29.4238 -157.4433 179.1915 -2.081 9.2367 -172.0358 3.4017 -173.5089 173.2574 -3.6532 -178.203 2.6534 -3.8621 172.8368 178.3069 1.3288 -51.0847 131.9372 178.9635 0.1251 -65.661 115.5006 55.9049 -122.9335 0.2991 179.8098 123.3303 -57.159 -115.7519 63.7588 -179.1575 1.3053 -0.2721 -179.8093 0.0811 179.1554 179.5382 -1.3875 173.4559 -5.5299 0.2137 -178.7721 -173.3719 5.5825 -0.2036 178.7507 0.0973 -179.8868 179.0982 -0.886 -0.118 179.8446 -179.0914 0.8712 -0.4172 179.8375 179.5669 -0.1784 0.4275 -179.8275 -179.5349 0.21 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 174 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= 8001 NPrTT= 41434 LenC2= 7130 LenP2D= 23837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.46D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00205 0.00441 0.01080 0.01195 0.01300 0.01395 0.01430 0.01521 0.01565 0.01821 0.01950 0.02009 0.02044 0.02080 0.02109 0.02131 0.02138 0.02140 0.02149 0.03298 0.03925 0.05732 0.06073 0.07021 0.07134 0.08224 0.08368 0.08799 0.09725 0.15851 0.15962 0.16000 0.16000 0.16004 0.16018 0.16070 0.16223 0.21996 0.22010 0.22910 0.23644 0.23941 0.24135 0.24288 0.24966 0.24990 0.25190 0.25986 0.26741 0.28680 0.29929 0.31266 0.32045 0.32148 0.32344 0.32474 0.32546 0.34765 0.34820 0.35156 0.35237 0.35336 0.35742 0.37358 0.39170 0.40577 0.41358 0.42653 0.42835 0.43760 0.44741 0.45053 0.45178 0.45314 0.45814 0.46128 0.47743 0.48670 0.61420 0.99494 RFO step: Lambda=-8.74922744D-07. 1 2 3 0.00141224 0.00000498 0.00000000 0.00001562 0.00001546 0.00001546 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 A52 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 2.39478 2.78700 2.80781 2.63581 2.63051 2.66650 1.92880 2.70468 2.50390 2.61281 1.92253 1.92042 2.85426 2.10633 2.10602 2.84992 2.09712 2.09733 2.58861 2.78095 2.70047 2.70067 2.66140 2.06838 2.66383 2.06988 2.67450 2.07167 2.67207 2.07202 2.06874 1.98124 2.14160 2.16029 2.04587 2.11272 2.12459 2.11883 2.02564 2.16458 2.09291 1.76542 1.95728 1.95610 1.95867 1.95988 1.86814 1.78590 1.95352 1.95428 1.95113 1.95096 1.86967 2.20204 2.11368 1.96746 1.92475 2.23732 2.12112 2.10667 2.11252 2.06399 2.12720 2.15250 2.00348 2.16338 2.03317 2.08663 2.10223 2.09613 2.08483 2.10342 2.09994 2.07983 2.11331 2.07691 2.09296 2.11156 2.07838 2.09325 2.07186 2.10555 2.10578 0.00526 -2.08500 2.09640 3.13596 1.04570 -1.05609 -0.00507 -2.09668 2.08669 -3.13564 1.05594 -1.04387 -3.13743 0.00586 -0.00785 3.13544 -3.14101 0.00172 -0.00055 -3.14101 -0.00136 3.14112 3.14138 0.00067 -3.14062 0.00065 0.00016 3.14084 3.14107 0.00032 -0.01127 3.13117 3.13922 -0.00344 -1.05470 2.08583 1.05078 -2.09187 0.00266 -3.13843 2.09593 -1.04516 -2.09142 1.05067 3.14109 -0.00096 0.00050 -3.14155 -0.00113 3.14079 3.14101 -0.00025 -3.13894 0.00297 0.00100 -3.14027 3.13893 -0.00354 -0.00101 3.13971 -0.00020 -3.14159 3.14107 -0.00032 0.00023 -3.14152 -3.14051 0.00094 -0.00060 3.14081 3.14079 -0.00098 0.00058 -3.14082 -3.14086 0.00092 -0.00073 -0.00005 -0.00007 0.00005 0.00008 0.00006 -0.00001 -0.00005 0.00000 -0.00005 -0.00002 -0.00005 0.00003 0.00003 0.00004 0.00001 0.00003 0.00004 -0.00005 0.00013 0.00001 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00005 -0.00005 0.00010 0.00012 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00005 -0.00008 -0.00004 0.00006 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 0.00003 0.00005 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00025 -0.00026 -0.00030 -0.00013 0.00019 0.00015 -0.00004 -0.00021 0.00024 -0.00011 -0.00005 -0.00008 -0.00002 -0.00012 0.00036 -0.00009 0.00030 -0.00010 -0.00007 0.00000 -0.00002 -0.00006 -0.00011 -0.00007 -0.00011 -0.00007 -0.00010 -0.00003 -0.00010 -0.00004 -0.00005 -0.00002 0.00005 0.00013 -0.00010 -0.00002 0.00001 -0.00010 0.00022 -0.00028 -0.00025 0.00010 -0.00031 0.00048 0.00051 -0.00043 -0.00033 0.00011 0.00033 -0.00006 -0.00034 0.00024 -0.00024 0.00015 -0.00005 -0.00011 -0.00004 -0.00005 0.00008 0.00002 -0.00012 0.00011 0.00002 -0.00010 0.00008 0.00006 0.00002 -0.00008 -0.00008 -0.00003 0.00011 -0.00009 -0.00010 0.00018 -0.00001 0.00008 -0.00006 0.00000 0.00007 -0.00007 0.00007 -0.00004 -0.00003 -0.00332 -0.00384 -0.00354 0.00447 0.00395 0.00425 0.00325 0.00343 0.00356 -0.00464 -0.00445 -0.00432 -0.00341 -0.00365 0.00518 0.00494 -0.00053 -0.00038 -0.00010 0.00005 -0.00004 0.00104 -0.00049 0.00059 0.00002 -0.00007 0.00026 -0.00085 0.00031 0.00134 -0.00145 -0.00043 0.00225 0.00211 0.00219 0.00205 0.00182 0.00168 -0.00176 -0.00277 -0.00148 -0.00249 -0.00186 -0.00287 -0.00036 0.00057 -0.00023 0.00070 0.00068 0.00077 -0.00043 -0.00034 -0.00100 -0.00115 -0.00077 -0.00092 0.00099 0.00135 0.00075 0.00111 0.00024 0.00021 0.00039 0.00036 -0.00021 -0.00014 -0.00057 -0.00049 0.00031 -0.00002 0.00034 0.00000 -0.00033 0.00001 -0.00040 -0.00007 -0.00046 0.00007 0.00007 0.00024 0.00002 -0.00001 -0.00001 0.00004 -0.00013 0.00003 0.00002 -0.00001 0.00008 0.00006 -0.00006 0.00007 -0.00003 0.00007 -0.00004 0.00026 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00009 0.00000 -0.00009 -0.00026 0.00035 0.00038 -0.00010 0.00017 -0.00001 0.00004 -0.00008 -0.00001 0.00005 0.00001 -0.00001 0.00005 0.00012 -0.00016 0.00018 -0.00012 -0.00007 -0.00018 0.00018 0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00006 -0.00002 0.00008 0.00024 -0.00032 -0.00013 0.00012 0.00002 0.00001 -0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00005 -0.00004 -0.00002 0.00006 -0.00003 0.00002 -0.00001 -0.00001 -0.00113 -0.00117 -0.00110 0.00056 0.00052 0.00059 0.00119 0.00089 0.00100 -0.00052 -0.00083 -0.00072 0.00004 -0.00181 0.00191 0.00006 -0.00037 -0.00084 -0.00135 -0.00182 0.00106 -0.00018 0.00205 0.00081 -0.00083 -0.00067 -0.00027 0.00100 0.00028 -0.00090 0.00643 0.00526 0.00019 0.00062 0.00014 0.00057 0.00017 0.00060 -0.00075 -0.00010 -0.00048 0.00016 -0.00053 0.00012 0.00049 -0.00010 0.00009 -0.00051 0.00031 0.00015 0.00102 0.00086 -0.00138 -0.00137 0.00042 0.00043 0.00142 0.00148 -0.00039 -0.00033 -0.00023 -0.00023 -0.00024 -0.00024 0.00016 0.00012 0.00010 0.00006 -0.00001 0.00046 -0.00001 0.00046 0.00004 -0.00043 0.00008 -0.00039 -0.00072 -0.00018 -0.00023 0.00011 0.00021 0.00014 -0.00004 -0.00016 0.00011 -0.00008 -0.00003 -0.00009 0.00006 -0.00006 0.00029 -0.00002 0.00027 -0.00003 -0.00012 0.00026 -0.00003 -0.00003 -0.00012 -0.00007 -0.00013 -0.00008 -0.00010 -0.00003 -0.00011 -0.00004 -0.00005 -0.00013 0.00010 0.00008 -0.00017 -0.00024 0.00041 0.00029 0.00021 -0.00001 -0.00017 0.00014 -0.00038 0.00047 0.00056 -0.00042 -0.00034 0.00017 0.00045 -0.00023 -0.00016 0.00011 -0.00031 -0.00002 0.00012 -0.00010 -0.00006 -0.00001 0.00008 -0.00003 -0.00006 0.00009 0.00010 0.00014 -0.00023 -0.00008 0.00014 -0.00006 -0.00007 -0.00006 0.00013 -0.00007 -0.00012 0.00019 -0.00002 0.00013 -0.00011 -0.00002 0.00013 -0.00010 0.00009 -0.00005 -0.00004 -0.00445 -0.00501 -0.00464 0.00503 0.00447 0.00484 0.00444 0.00432 0.00456 -0.00516 -0.00528 -0.00504 -0.00337 -0.00546 0.00709 0.00500 -0.00091 -0.00122 -0.00145 -0.00176 0.00102 0.00086 0.00157 0.00141 -0.00081 -0.00075 -0.00001 0.00015 0.00059 0.00044 0.00498 0.00483 0.00244 0.00273 0.00233 0.00262 0.00199 0.00228 -0.00251 -0.00287 -0.00196 -0.00233 -0.00239 -0.00275 0.00014 0.00047 -0.00014 0.00019 0.00099 0.00092 0.00059 0.00052 -0.00238 -0.00252 -0.00034 -0.00048 0.00240 0.00283 0.00036 0.00079 0.00001 -0.00002 0.00015 0.00012 -0.00005 -0.00002 -0.00047 -0.00043 0.00031 0.00044 0.00033 0.00047 -0.00028 -0.00042 -0.00032 -0.00046 2.39406 2.78683 2.80758 2.63592 2.63072 2.66664 1.92875 2.70452 2.50401 2.61272 1.92251 1.92033 2.85432 2.10628 2.10632 2.84989 2.09738 2.09730 2.58850 2.78121 2.70044 2.70063 2.66128 2.06831 2.66371 2.06979 2.67440 2.07164 2.67197 2.07198 2.06869 1.98111 2.14169 2.16038 2.04570 2.11248 2.12500 2.11911 2.02586 2.16456 2.09275 1.76556 1.95690 1.95657 1.95924 1.95946 1.86780 1.78606 1.95396 1.95406 1.95097 1.95107 1.86936 2.20202 2.11380 1.96736 1.92469 2.23730 2.12120 2.10665 2.11246 2.06408 2.12730 2.15264 2.00325 2.16330 2.03331 2.08657 2.10216 2.09607 2.08496 2.10335 2.09982 2.08001 2.11329 2.07704 2.09285 2.11153 2.07850 2.09315 2.07195 2.10550 2.10574 0.00081 -2.09001 2.09176 3.14100 1.05017 -1.05124 -0.00064 -2.09236 2.09125 -3.14080 1.05066 -1.04891 -3.14080 0.00040 -0.00076 3.14044 3.14127 0.00050 -0.00200 3.14041 -0.00034 -3.14120 -3.14024 0.00208 -3.14143 -0.00010 0.00015 3.14099 -3.14153 0.00076 -0.00629 3.13600 -3.14153 -0.00070 -1.05237 2.08845 1.05277 -2.08959 0.00016 -3.14130 2.09397 -1.04749 -2.09382 1.04791 3.14123 -0.00049 0.00036 -3.14136 -0.00015 -3.14147 -3.14159 0.00027 -3.14132 0.00045 0.00066 -3.14076 3.14133 -0.00071 -0.00064 3.14050 -0.00019 3.14158 3.14122 -0.00020 0.00017 -3.14153 -3.14098 0.00050 -0.00029 3.14125 3.14112 -0.00052 0.00030 -3.14124 -3.14118 0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000727 0.000065 0.009428 0.001412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.239158e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 13 13 14 14 15 15 16 16 17 11 6 7 10 8 12 22 11 12 12 28 29 8 18 19 9 20 21 9 11 13 14 15 23 16 24 17 25 17 26 27 1.2673 1.4748 1.4858 1.3948 1.392 1.4111 1.0207 1.4313 1.325 1.3826 1.0174 1.0162 1.5104 1.1146 1.1145 1.5081 1.1097 1.1099 1.3698 1.4716 1.429 1.4291 1.4084 1.0945 1.4096 1.0953 1.4153 1.0963 1.414 1.0965 1.0947 -DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 6 7 8 8 12 11 12 12 28 2 2 2 8 8 18 2 2 2 9 9 20 3 3 6 7 7 8 2 2 13 1 1 4 3 3 4 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 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 17 17 17 7 10 10 12 22 22 12 28 29 29 8 18 19 18 19 19 9 20 21 20 21 21 6 9 9 8 11 11 13 14 14 4 9 9 4 5 5 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 113.5166 122.7044 123.7758 117.2199 121.0501 121.73 121.3998 116.0608 124.0211 119.9152 101.1508 112.144 112.0761 112.2237 112.293 107.0365 102.3244 111.9283 111.9722 111.7917 111.7817 107.124 126.1675 121.1052 112.7273 110.28 128.1888 121.5312 120.7034 121.0387 118.2579 121.8797 123.3291 114.7912 123.9526 116.4922 119.5552 120.4491 120.0991 119.4518 120.5169 120.3178 119.1653 121.0839 118.9983 119.9179 120.9832 119.0823 119.9345 118.709 120.6389 120.6521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 12 12 22 22 8 8 22 22 12 12 11 11 28 28 29 29 2 2 18 18 19 19 2 2 20 20 21 21 3 3 6 6 7 7 8 8 2 2 14 14 2 2 13 13 10 10 23 23 10 10 24 24 13 13 25 25 14 14 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 18 19 8 18 19 9 20 21 9 20 21 13 14 13 14 6 9 6 9 4 5 4 5 1 9 3 5 3 4 3 4 3 9 3 9 3 9 8 11 8 11 8 11 7 11 7 11 1 4 1 4 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 0.3015 -119.4618 120.1148 179.6774 59.9142 -60.5092 -0.2907 -120.1307 119.5587 -179.659 60.501 -59.8095 -179.7615 0.3358 -0.4499 179.6474 180.0334 0.0987 -0.0317 180.0336 -0.0778 -180.027 -180.0122 0.0386 -179.9442 0.037 0.0089 179.9566 -180.03 0.0184 -0.6456 179.4029 -180.1362 -0.1968 -60.4298 119.5095 60.2053 -119.8553 0.1526 -179.8188 120.088 -59.8834 -119.8298 60.1988 179.9714 -0.055 0.0286 -179.9978 -0.0648 -180.0457 -180.0333 -0.0142 -179.8482 0.1703 0.0571 -179.9244 179.8472 -0.2026 -0.0578 179.8924 -0.0116 180.0 179.97 -0.0184 0.0129 -179.9956 -179.9378 0.0537 -0.0341 179.9553 179.9541 -0.0564 0.0335 -179.956 -179.958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1545999999999 AuxInfo=1/0/N:17,15,16,13,14,7,6,10,9,8,11,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:29O1NNN2NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s7s8;s2;s1s4s9;s3s4s5;s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s3;s13;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.514334 0.000000 4.102405 3.737775 0.000000 2.300525 4.766377 2.426850 0.000000 4.683630 6.033240 2.404133 2.386609 0.000000 4.779400 1.508847 2.586276 4.277593 4.984741 0.000000 3.103770 1.517507 3.690643 3.876218 5.642540 2.456709 0.000000 3.610065 2.377002 1.396110 2.774777 3.660841 1.509552 2.354259 0.000000 2.395610 2.392835 2.416775 2.432594 4.161034 2.384639 1.499086 1.364237 0.000000 5.539695 1.428018 4.879908 5.952451 7.207148 2.510684 2.523432 3.586408 3.599803 0.000000 1.206326 3.830462 2.897408 1.445595 3.731847 3.789562 2.657164 2.484227 1.469543 4.973983 0.000000 3.499580 4.725756 1.438398 1.313851 1.418534 3.842584 4.236060 2.398213 2.748185 5.915324 2.424776 0.000000 5.723061 2.457284 5.970156 6.618256 8.182965 3.795967 2.913860 4.623975 4.260986 1.413677 5.441603 6.821288 0.000000 6.746646 2.468980 5.334781 6.825543 7.711916 2.900266 3.802002 4.239225 4.624692 1.411992 6.043899 6.552273 2.436922 0.000000 7.020218 3.729163 7.187466 7.926985 9.427766 4.933980 4.299477 5.886337 5.608755 2.430297 6.773553 8.092438 1.393576 2.797487 0.000000 7.870877 3.738467 6.676191 8.101073 9.027879 4.291835 4.940499 5.593997 5.888968 2.430658 7.263471 7.871136 2.797664 1.395697 2.413461 0.000000 7.999331 4.239064 7.501394 8.595914 9.814781 5.144498 5.151296 6.303265 6.311300 2.815676 7.587677 8.564639 2.428435 2.428252 1.399182 1.396929 0.000000 5.452151 2.124598 2.984200 4.840748 5.276197 1.114628 3.171659 2.186508 3.121109 3.106408 4.455312 4.283106 4.412165 3.302020 5.498337 4.665505 5.614001 0.000000 5.510864 2.203135 2.925725 4.839593 5.273628 1.111370 3.255950 2.185517 3.166756 2.640160 4.496140 4.259642 3.991445 2.549615 4.915707 3.851928 4.870722 1.800781 0.000000 3.148306 2.207403 4.394707 4.286349 6.219259 3.251900 1.111180 3.135969 2.167594 2.651851 2.985595 4.805558 2.591087 3.977551 3.876075 4.904792 4.874783 4.110533 3.807171 0.000000 3.230574 2.133460 4.365850 4.321680 6.172115 3.173458 1.113934 3.092894 2.174157 3.119363 3.032913 4.798001 3.285568 4.440661 4.651378 5.521830 5.619770 3.591601 4.115084 1.799977 0.000000 5.110425 4.213905 1.014945 3.336396 2.607481 2.833481 4.462117 2.110526 3.331013 5.270100 3.906131 2.158175 6.490343 5.482628 7.633651 6.808024 7.781005 2.978297 2.956750 5.212231 5.124707 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5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85923 0.97340 0.83083 1.30635 1.08326 1.02324 0.42268 0.18975 0.35408 1.15936 0.83087 0.82653 0.78019 0.92963 0.88734 1.19882 0.09455 0.06602 0.42192 1.15911 0.83119 0.82323 0.73940 0.98313 0.98982 1.15210 0.11678 0.19170 0.44087 1.15970 0.83039 0.88267 0.70947 1.09326 0.94220 0.91454 0.27262 -0.08297 0.31551 1.15924 0.83114 0.83448 0.76304 0.94796 1.00301 1.15722 0.20271 0.20838 0.49061 1.17429 0.81414 0.72874 0.68484 0.83662 0.85746 0.95467 0.07917 0.12625 0.20779 1.17430 0.81411 0.73063 0.70354 0.83707 0.85078 0.95498 0.09872 0.10040 0.22534 1.17437 0.81391 0.75993 0.32427 0.84958 0.92157 0.80459 -0.08118 0.01585 0.17514 1.17427 0.81391 0.74899 0.43158 0.90189 0.90109 0.82981 0.02520 -0.07189 0.22274 1.17441 0.81407 0.77020 0.30337 0.83282 0.95486 0.78697 -0.06033 -0.17647 0.15192 1.17444 0.81397 0.78919 0.24096 0.87829 0.88271 0.77201 0.19785 0.08441 0.17493 1.17447 0.81437 0.78166 0.22600 0.81167 0.89263 0.80534 0.10520 0.10210 0.18522 1.17429 0.81410 0.74790 0.52751 0.91468 0.92048 0.81554 0.06793 0.14892 0.23836 1.17428 0.81411 0.74687 0.51908 0.91440 0.91626 0.82309 0.07473 0.14031 0.24824 1.17439 0.81409 0.75573 0.51706 0.91088 0.94013 0.76722 0.04095 0.09100 0.22433 1.17439 0.81409 0.75542 0.51517 0.90931 0.94029 0.76934 0.04209 0.09595 0.22310 1.17434 0.81418 0.75162 0.51256 0.92582 0.91128 0.79802 0.16619 -0.03565 0.24348 0.50884 0.24432 0.50861 0.26635 0.50804 0.25302 0.50898 0.23797 0.49291 0.19242 0.52002 0.23737 0.52254 0.25585 0.51911 0.25347 0.51971 0.25605 0.52001 0.24851 0.48780 0.17521 0.50143 0.20187 0.1385 -7.5041 0.5057 7.5224 -96.4614 -92.9455 -101.9479 -25.1425 1.6903 -4.1250 0.6568 4.1728 -4.8296 -25.1425 1.6903 -4.1250 35.8801 -47.7972 0.0291 -19.0616 -80.3957 49.5143 20.8309 2.5244 1.1376 -23.5983 -4983.0787 -1023.5089 -228.1818 -297.8685 77.3795 -127.7565 -32.8422 6.1302 -11.0045 -1051.9718 -1008.7799 -203.3483 -112.8483 16.9782 -0.1156 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 0 216.1545999999999 AuxInfo=1/0/N:17,15,16,13,14,7,6,10,9,8,11,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:29O1NNN2NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s7s8;s2;s1s4s9;s3s4s5;s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s3;s13;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.467854 0.000000 4.126465 3.668513 0.000000 2.360144 4.713631 2.415607 0.000000 4.699890 5.937756 2.375569 2.339798 0.000000 4.810221 1.474819 2.588550 4.296105 4.962084 0.000000 3.102887 1.485827 3.689806 3.898546 5.619665 2.476191 0.000000 3.643629 2.306084 1.392007 2.791246 3.636875 1.510409 2.362823 0.000000 2.412667 2.332092 2.405057 2.445508 4.128133 2.399268 1.508111 1.369835 0.000000 5.643811 1.394810 4.982795 6.099391 7.297486 2.518631 2.541162 3.661313 3.688365 0.000000 1.267261 3.779369 2.859245 1.431255 3.668108 3.797856 2.680357 2.480032 1.471617 5.098169 0.000000 3.558115 4.649366 1.411054 1.325009 1.382638 3.833954 4.242123 2.392829 2.746326 6.031451 2.404214 0.000000 5.874996 2.454192 6.111376 6.826681 8.326525 3.825386 2.950521 4.730926 4.388150 1.429026 5.627474 6.993800 0.000000 6.913720 2.458360 5.514044 7.048502 7.889225 2.928601 3.846755 4.366658 4.760450 1.429131 6.224315 6.745414 2.453225 0.000000 7.248670 3.738324 7.402655 8.229734 9.668058 4.981423 4.358870 6.043709 5.787633 2.462804 7.035289 8.354462 1.408352 2.819703 0.000000 8.108417 3.742828 6.923241 8.414744 9.298586 4.338235 5.005979 5.766918 6.074158 2.464844 7.519066 8.150846 2.821843 1.409640 2.434140 0.000000 8.271428 4.258117 7.770608 8.952454 10.119794 5.206790 5.230332 6.496850 6.522946 2.863312 7.886524 8.881696 2.458587 2.457368 1.415285 1.414000 0.000000 5.518518 2.157949 2.960525 4.859462 5.255120 1.114624 3.239595 2.190258 3.162737 2.871157 4.486109 4.261853 4.216180 2.937974 5.231426 4.278952 5.276079 0.000000 5.521994 2.156984 2.960188 4.860694 5.254431 1.114458 3.243083 2.190991 3.165471 2.873828 4.488695 4.261862 4.219628 2.940469 5.234984 4.281625 5.279199 1.792285 0.000000 3.175518 2.161195 4.382384 4.326045 6.175691 3.237288 1.109746 3.126635 2.179115 2.896186 3.035136 4.811635 2.966644 4.241907 4.308071 5.262675 5.307824 4.142199 3.740439 0.000000 3.178381 2.161825 4.380676 4.327302 6.175404 3.234090 1.109861 3.124970 2.179078 2.892605 3.036906 4.811544 2.964147 4.236740 4.304925 5.257368 5.303453 3.731573 4.142281 1.785673 0.000000 5.146908 4.155640 1.020675 3.330853 2.591063 2.830914 4.470200 2.108342 3.329869 5.345895 3.879755 2.132540 6.601135 5.623498 7.807113 7.008199 8.001379 2.964366 2.962568 5.182131 5.179773 0.000000 5.180734 2.701925 6.144103 6.459500 8.201597 4.175097 2.596293 4.755943 4.104404 2.192928 5.146010 6.829889 1.094538 3.451375 2.167336 3.916274 3.443174 4.689825 4.693497 2.415543 2.415182 6.778601 0.000000 7.109719 2.712743 5.042222 6.874592 7.395529 2.582525 4.197606 4.092930 4.790601 2.196030 6.255121 6.373397 3.453539 1.095331 3.914875 2.166041 3.440835 2.393771 2.396002 4.715646 4.709777 4.970328 4.369996 0.000000 7.650967 4.615247 8.275208 8.882352 10.476960 5.947080 4.984747 6.893708 6.473302 3.449118 7.605259 9.132871 2.163850 3.915948 1.096280 3.431348 2.180036 6.237114 6.240940 4.794941 4.792625 8.749823 2.477992 5.011148 0.000000 9.060445 4.621424 7.497638 9.185969 9.861529 4.966505 5.971454 6.456242 6.925514 3.451556 8.390319 8.797854 3.918274 2.166071 3.431839 1.096465 2.179212 4.767832 4.770128 6.268329 6.262483 7.445054 5.012729 2.476383 4.343958 0.000000 9.312578 5.352846 8.849369 10.044753 11.204466 6.275812 6.299000 7.586559 7.612295 3.958044 8.964948 9.973474 3.450466 3.449893 2.186470 2.185451 1.094732 6.298099 6.301012 6.329737 6.325532 9.050447 4.344949 4.342700 2.519980 2.519282 0.000000 4.753273 6.693313 3.284101 2.494611 1.017361 5.837207 6.196018 4.432312 4.688136 8.076581 3.924025 2.045155 9.016495 8.762681 10.387591 10.171290 10.926022 6.171082 6.170759 6.680342 6.680713 3.600151 8.792105 8.326319 11.141453 10.778853 12.017263 0.000000 5.626057 6.283076 2.614737 3.280926 1.016241 5.127562 6.187138 3.996675 4.750796 7.584445 4.522079 2.125260 8.724947 8.003044 10.015146 9.399442 10.334343 5.294629 5.290106 6.790759 6.792161 2.415428 8.716776 7.384467 10.888594 9.859913 11.400675 1.760398 0.000000 1.3342145 0.2226444 0.1912702 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= 189 189 189 189 189 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 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 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 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 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 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= 8001 NPrTT= 41434 LenC2= 7085 LenP2D= 23663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.45D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -757.373931479689 -756.455399339022 0.918532140667 -757.321882714251 -0.866483375229 -757.691586213331 -0.369703499079 -757.699297523247 -0.007711309917 -757.710203509507 -0.010905986260 -757.711188456730 -0.000984947223 -757.711645710671 -0.000457253941 -757.711788051745 -0.000142341074 -757.711818534787 -0.000030483042 -757.711820500371 -0.000001965584 -757.711786712419 0.000033787952 -757.711787148323 -0.000000435904 -757.711786981507 0.000000166816 -757.711787234193 -0.000000252686 -757.711787255029 -0.000000020836 -757.711787255722 -0.000000000694 -757.711787255743 -0.000000000021 -757.711787255762 -0.000000000019 -757.711787255754 0.000000000009 -757.711787256 20 7.544836519476e+02 -4.000378587260e+03 1.370590884512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.44931330e-02 -2.95232274e+00 1.98953574e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000811930 0.083219435 0.004857256 0.010147896 -0.002756332 0.028465865 0.007289423 0.019704816 0.001764849 0.006771580 -0.005212865 -0.001268446 -0.007592312 0.012196974 0.005888734 -0.003805743 -0.001471102 -0.012799280 -0.007353884 0.005984441 -0.012672399 -0.000200368 -0.008511197 0.002068540 -0.000359892 0.004311269 -0.001810656 0.015090632 0.001644211 -0.016570808 -0.000264874 -0.079409497 -0.003964063 -0.002820119 -0.014002014 -0.004385941 0.003025472 0.004325407 -0.000483274 0.001710828 -0.003064978 -0.000506891 -0.004676611 0.008537267 0.003115277 -0.003874729 -0.009229174 0.002472455 -0.010941344 0.000503857 0.003264687 0.002372934 -0.003764042 0.004240585 0.000474909 0.002598524 0.000393034 -0.000215769 -0.002933703 -0.001745235 0.001881320 0.002324894 0.005846519 0.002510795 -0.004740097 -0.001385128 0.001591188 0.003323378 -0.001813924 0.001603556 -0.004894916 -0.002490953 -0.001501913 0.003480134 0.000633128 -0.001780348 -0.003847717 0.000561790 -0.005858059 -0.000139759 0.001471735 -0.001566858 0.004350330 -0.004158437 -0.002469640 -0.012527542 0.001010980 0.083219435 0.013997078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -757.731538758414 -757.731648702918 -0.000109944504 -757.731649004973 -0.000000302055 -757.731625153626 0.000023851347 -757.731622519113 0.000002634513 -757.731625918414 -0.000003399301 -757.731625809454 0.000000108960 -757.731625957125 -0.000000147671 -757.731625961357 -0.000000004231 -757.731625961705 -0.000000000349 -757.731625961783 -0.000000000077 -757.731625961768 0.000000000015 -757.731625962 12 7.541129692112e+02 -3.986429042221e+03 1.363858712375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.719096 -14.083424 -14.044035 -14.026552 -13.989718 -10.041287 -9.991336 -9.981112 -9.968652 -9.945014 -9.944331 -9.923386 -9.900054 -9.898674 -9.896952 -9.894312 -9.889486 -0.956963 -0.919874 -0.890578 -0.861576 -0.818061 -0.773975 -0.736378 -0.698803 -0.667037 -0.664977 -0.614814 -0.600243 -0.591695 -0.545481 -0.538725 -0.527938 -0.511715 -0.489281 -0.475227 -0.454491 -0.453465 -0.426563 -0.417796 -0.410665 -0.397633 -0.388574 -0.381748 -0.372525 -0.368052 -0.360257 -0.333271 -0.332316 -0.327040 -0.310171 -0.308264 -0.293393 -0.254253 -0.225112 -0.223144 -0.218665 -0.207326 -0.186464 -0.165633 -0.062138 -0.041079 -0.029124 -0.013442 -0.000012 0.041199 0.072642 0.075290 0.077951 0.087052 0.092391 0.107846 0.112043 0.114033 0.135208 0.138793 0.142495 0.146493 0.150420 0.163565 0.175733 0.181283 0.200372 0.204947 0.208659 0.218848 0.224955 0.228160 0.245278 0.247699 0.248073 0.252497 0.274282 0.279758 0.292409 0.300170 0.306881 0.309407 0.323020 0.331132 0.332487 0.340500 0.341970 0.354108 0.354278 0.369160 0.375549 0.380080 0.381805 0.386021 0.394011 0.403912 0.409682 0.421400 0.425530 0.437140 0.444439 0.453628 0.454932 0.461799 0.482144 0.494382 0.502598 0.508899 0.518487 0.538890 0.543270 0.543572 0.562066 0.588735 0.604279 0.624338 0.634039 0.648221 0.662488 0.680423 0.706219 0.717303 0.718019 0.720501 0.764999 0.783638 0.787985 0.812777 0.817422 0.823975 0.850793 0.864974 0.902377 0.906958 0.917056 0.936748 0.948744 0.965745 0.980037 1.002094 1.013840 1.032270 1.052520 1.063339 1.073844 1.083872 1.108247 1.114513 1.154074 1.158414 1.226967 1.263185 1.298684 1.313992 1.322614 1.405402 1.455283 1.491151 1.503110 1.573277 1.731154 22.291087 22.373582 22.419352 22.542771 22.563648 22.564675 22.605187 22.615063 22.644209 22.697031 22.728717 22.782826 31.420155 31.467264 31.532022 31.555650 41.583901 29.117457 22.044678 22.046215 22.046589 22.045361 15.959096 15.956990 15.953632 15.957597 15.957065 15.957585 15.951733 15.955961 15.955923 15.955009 15.954893 15.956216 1.881660 2.526166 1.757015 1.999281 2.087700 1.568325 1.720340 1.521234 1.646221 1.700422 1.809280 1.583012 1.686089 1.504677 1.531960 1.342918 1.494442 1.633765 1.626244 1.374163 0.987431 1.496556 1.542525 1.224048 1.424257 1.011449 1.347044 1.539219 1.426441 1.389463 1.306034 2.296400 1.307935 1.415298 1.356047 1.382575 1.296877 1.991531 1.726938 1.128973 1.825764 2.367108 1.499659 1.885325 1.913496 1.410681 1.539576 1.310525 1.428551 1.440570 2.186424 1.415668 1.108063 1.678694 1.459027 1.721268 1.543599 1.574470 1.183514 1.460501 1.321998 1.214182 2.177569 1.651124 1.593944 1.930293 1.666881 1.314368 1.499774 1.007995 1.481119 1.272254 1.138905 1.643792 1.492585 1.539162 1.410925 1.289216 1.962731 2.025792 1.376045 2.101315 1.825488 1.269550 1.395301 2.524413 1.373391 1.977282 1.918116 1.928397 1.959589 1.380853 1.504137 2.128082 2.290207 1.982808 2.333070 1.560543 2.460326 2.311124 1.475008 2.331047 2.535968 1.593071 2.124992 1.822243 1.593234 2.118292 2.717775 2.538358 1.915143 3.476001 2.364650 2.411573 2.574973 3.203976 2.060444 2.041034 2.170713 2.391375 2.374655 2.695162 2.569193 2.756971 2.481328 2.444235 2.449512 2.699992 2.594954 2.676606 2.876313 3.149835 2.755459 2.920440 2.812742 2.914270 2.882717 2.947645 2.797974 3.011236 2.788936 2.852260 2.547311 2.868407 2.839597 2.584669 2.589019 2.804189 2.750707 2.572671 2.994936 3.400550 2.719976 2.903346 3.984510 3.654244 3.223566 3.065919 3.863498 5.127339 57.409668 57.404005 57.401462 57.405205 57.406360 57.405849 57.403133 57.393056 57.391089 57.397286 57.394017 57.381250 80.072794 80.073214 80.072019 80.069913 105.843231 7.541129692112D+02 PT2460.900S Fri Mar 9 11:12:04 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.175253 -0.195231 -0.427309 -0.037404 -0.597791 -0.463985 -0.489873 0.241982 0.022405 0.448178 -0.008773 0.101340 -0.369728 -0.371390 -0.235765 -0.239144 -0.261846 0.246837 0.225036 0.238942 0.253050 0.314676 0.242606 0.221607 0.227422 0.224236 0.231485 0.336992 0.296700 0.00000 -10.04129 -9.99134 -9.98111 -9.96865 -9.94501 -9.94433 -9.92339 -9.90005 -9.89867 -9.89695 -9.89431 -9.88949 -0.95696 -0.91987 -0.89058 -0.86158 -0.81806 -0.77398 -0.73638 -0.69880 -0.66704 -0.66498 -0.61481 -0.60024 -0.59170 -0.54548 -0.53873 -0.52794 -0.51171 -0.48928 -0.47523 -0.45449 -0.45346 -0.42656 -0.41780 -0.41066 -0.39763 -0.38857 -0.38175 -0.37253 -0.36805 -0.36026 -0.33327 -0.33232 -0.32704 -0.31017 -0.30826 -0.29339 -0.25425 -0.22511 -0.22314 -0.21866 -0.20733 -0.18646 -0.16563 -0.06214 -0.04108 -0.02912 -0.01344 -0.00001 0.04120 0.07264 0.07529 0.07795 0.08705 0.09239 0.10785 0.11204 0.11403 0.13521 0.13879 0.14249 0.14649 0.15042 0.16356 0.17573 0.18128 0.20037 0.20495 0.20866 0.21885 0.22495 0.22816 0.24528 0.24770 0.24807 0.25250 0.27428 0.27976 0.29241 0.30017 0.30688 0.30941 0.32302 0.33113 0.33249 0.34050 0.34197 0.35411 0.35428 0.36916 0.37555 0.38008 0.38181 0.38602 0.39401 0.40391 0.40968 0.42140 0.42553 0.43714 0.44444 0.45363 0.45493 0.46180 0.48214 0.49438 0.50260 0.50890 0.51849 0.53889 0.54327 0.54357 0.56207 0.58873 0.60428 0.62434 0.63404 0.64822 0.66249 0.68042 0.70622 0.71730 0.71802 0.72050 0.76500 0.78364 0.78799 0.81278 0.81742 0.82398 0.85079 0.86497 0.90238 0.90696 0.91706 0.93675 0.94874 0.96575 0.98004 1.00209 1.01384 1.03227 1.05252 1.06334 1.07384 1.08387 1.10825 1.11451 1.15407 1.15841 1.22697 1.26319 1.29868 1.31399 1.32261 1.40540 1.45528 1.49115 1.50311 1.57328 1.73115 22.29109 22.37358 22.41935 22.54277 22.56365 22.56468 22.60519 22.61506 22.64421 22.69703 22.72872 22.78283 31.42015 31.46726 31.53202 31.55565 41.58390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.71910 -14.08342 -14.04403 -14.02655 -13.98972 -10.04129 -9.99134 -9.98111 -9.96865 -9.94501 -9.94433 -9.92339 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0.60428 0.62434 0.63404 0.64822 0.66249 0.68042 0.70622 0.71730 0.71802 0.72050 0.76500 0.78364 0.78799 0.81278 0.81742 0.82398 0.85079 0.86497 0.90238 0.90696 0.91706 0.93675 0.94874 0.96575 0.98004 1.00209 1.01384 1.03227 1.05252 1.06334 1.07384 1.08387 1.10825 1.11451 1.15407 1.15841 1.22697 1.26319 1.29868 1.31399 1.32261 1.40540 1.45528 1.49115 1.50311 1.57328 1.73115 22.29109 22.37358 22.41935 22.54277 22.56365 22.56468 22.60519 22.61506 22.64421 22.69703 22.72872 22.78283 31.42015 31.46726 31.53202 31.55565 41.58390 0.58056 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02817 -0.10908 0.00290 0.00731 0.04262 -0.00745 0.01211 -0.00866 -0.00975 -0.00847 -0.02031 0.01022 -0.02856 0.00400 0.00791 -0.00715 0.01058 -0.01216 0.01761 -0.00842 -0.00106 -0.00199 0.00910 0.00006 -0.02173 0.00005 -0.00213 0.00461 -0.01939 -0.01544 -0.00062 -0.05411 0.00005 -0.00239 -0.00003 -0.00057 0.00000 0.00095 -0.00003 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85916 0.97509 0.86013 1.32765 1.03616 1.00477 0.45137 0.21491 0.37321 1.15907 0.83120 0.80613 0.70794 0.94699 0.90681 1.24523 0.10442 0.05269 0.44044 1.15906 0.83121 0.82243 0.72575 0.97418 0.98552 1.18179 0.09077 0.18240 0.46906 1.15967 0.83043 0.87991 0.71207 1.10223 0.92906 0.92349 0.27029 -0.08368 0.32149 1.15904 0.83139 0.81770 0.72997 0.96496 0.97664 1.21912 0.21784 0.16388 0.54670 1.17427 0.81421 0.72837 0.66445 0.83478 0.86157 0.95939 0.09020 0.11598 0.20447 1.17429 0.81416 0.73135 0.67565 0.83227 0.84816 0.96775 0.11527 0.08740 0.22746 1.17435 0.81390 0.75677 0.35062 0.84680 0.92248 0.80862 -0.11416 0.01457 0.20700 1.17429 0.81389 0.74800 0.45777 0.90653 0.89753 0.81766 0.01900 -0.07760 0.23011 1.17439 0.81415 0.76862 0.28764 0.83175 0.95356 0.79222 -0.07713 -0.16116 0.19461 1.17450 0.81401 0.78615 0.26958 0.87530 0.87172 0.75454 0.20612 0.07189 0.18569 1.17442 0.81436 0.78223 0.16840 0.82366 0.90049 0.80659 0.10978 0.09664 0.17257 1.17431 0.81415 0.74579 0.54199 0.92204 0.90957 0.80573 0.00646 0.14655 0.27892 1.17431 0.81416 0.74480 0.53484 0.92085 0.90472 0.81295 0.00134 0.14754 0.29158 1.17443 0.81411 0.75471 0.53442 0.91932 0.93379 0.74699 0.02467 0.08781 0.24653 1.17442 0.81411 0.75414 0.53396 0.91798 0.93306 0.74950 0.02779 0.08670 0.24726 1.17437 0.81422 0.75003 0.52648 0.93084 0.90099 0.78577 0.15097 -0.03263 0.26169 0.50900 0.25554 0.50908 0.25524 0.50946 0.24001 0.50941 0.24033 0.49299 0.19924 0.51817 0.23606 0.52004 0.25005 0.51657 0.26249 0.51695 0.26547 0.51608 0.25844 0.48244 0.15940 0.49326 0.19609 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 O N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.234989 -0.200911 -0.422167 -0.044974 -0.627238 -0.447683 -0.473760 0.219052 0.012818 0.421346 -0.009497 0.150866 -0.345513 -0.347083 -0.236780 -0.238938 -0.262745 0.235453 0.235683 0.250534 0.250253 0.307776 0.245774 0.229909 0.220943 0.217583 0.225473 0.358165 0.310651 0.00000 4.54526140e-01 -3.48734272e+00 7.84834358e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1553 -8.8639 0.0199 8.9389 -93.3561 -92.0559 -104.0641 -32.2974 0.1305 0.0059 3.1359 4.4362 -7.5721 -32.2974 0.1305 0.0059 72.9333 -64.9302 0.0829 -9.2413 -115.8415 0.5212 14.1230 6.9892 0.3155 -0.0182 -5081.9011 -1025.5663 -122.1819 -493.7147 5.1418 -205.4893 0.6803 4.3467 0.4679 -1052.5393 -1133.8254 -202.5833 -0.2519 2.2108 21.8293 0 -757.731626 5.714E-9 1.381E-4 2.3314776,3.2981786,-5.6296562,-24.0123098,0.0970328,0.0043807 C01 [X(C12H12N4O1)] 0.4545261 -3.4873427 0.0078483 @ -0.000031827 -0.000726957 0.000034852 0.000076549 0.000003296 -0.000245633 0.000086027 -0.000134046 0.000103013 -0.000146484 -0.000032180 0.000017900 -0.000025104 0.000018321 0.000045067 -0.000005982 0.000131538 0.000031873 -0.000022942 -0.000174850 0.000084106 -0.000008949 0.000126386 -0.000034012 -0.000082402 -0.000133958 0.000083426 -0.000055812 0.000003691 0.000141350 0.000209918 0.000866570 -0.000128965 0.000120906 -0.000013143 -0.000027885 -0.000042827 0.000032628 -0.000040713 -0.000044001 -0.000034877 -0.000059555 0.000028526 -0.000010005 -0.000023098 0.000033937 0.000014664 -0.000012279 0.000026713 0.000002651 0.000029593 -0.000045169 -0.000025595 -0.000009205 0.000014792 -0.000053175 0.000009862 0.000001644 0.000051420 0.000005353 -0.000013584 0.000032679 -0.000020221 -0.000074268 0.000015569 -0.000030852 0.000001246 -0.000024430 0.000037371 0.000009943 0.000030257 0.000058349 -0.000012738 -0.000014321 0.000008877 -0.000011181 0.000017817 0.000002051 0.000012359 0.000002869 -0.000024335 -0.000009501 -0.000021781 0.000003773 0.000010209 0.000048959 -0.000040064 216.1545999999999 AuxInfo=1/0/N:17,15,16,13,14,7,6,10,9,8,11,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:29O1NNN2NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s7s8;s2;s1s4s9;s3s4s5;s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s3;s13;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000272229 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1545999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,7,6,10,9,8,11,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:29O1NNN2NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s7s8;s2;s1s4s9;s3s4s5;s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s3;s13;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28667.inp" -scrdir="/scratch/" chk=000272229-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 000272229 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000884 0.000140 0.013349 0.002841 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.276425e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1110.7257376249 194 456 194 60 60 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 0 216.1545999999999 AuxInfo=1/0/N:17,15,16,13,14,7,6,10,9,8,11,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:29O1NNN2NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s7s8;s2;s1s4s9;s3s4s5;s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s3;s13;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.467855 0.000000 4.126465 3.668513 0.000000 2.360145 4.713631 2.415606 0.000000 4.699890 5.937757 2.375569 2.339798 0.000000 4.810221 1.474820 2.588550 4.296105 4.962084 0.000000 3.102888 1.485827 3.689806 3.898547 5.619665 2.476191 0.000000 3.643629 2.306084 1.392007 2.791245 3.636875 1.510409 2.362823 0.000000 2.412668 2.332092 2.405056 2.445508 4.128133 2.399267 1.508111 1.369834 0.000000 5.643812 1.394809 4.982795 6.099391 7.297486 2.518631 2.541163 3.661313 3.688365 0.000000 1.267261 3.779370 2.859244 1.431255 3.668107 3.797856 2.680358 2.480032 1.471618 5.098170 0.000000 3.558115 4.649366 1.411053 1.325009 1.382639 3.833953 4.242123 2.392829 2.746326 6.031451 2.404213 0.000000 5.874997 2.454192 6.111376 6.826681 8.326525 3.825386 2.950521 4.730926 4.388150 1.429026 5.627475 6.993800 0.000000 6.913720 2.458360 5.514044 7.048502 7.889225 2.928601 3.846755 4.366657 4.760449 1.429130 6.224315 6.745414 2.453225 0.000000 7.248671 3.738323 7.402655 8.229735 9.668058 4.981423 4.358871 6.043709 5.787633 2.462804 7.035290 8.354462 1.408352 2.819703 0.000000 8.108418 3.742827 6.923241 8.414744 9.298586 4.338235 5.005979 5.766918 6.074157 2.464844 7.519067 8.150845 2.821843 1.409640 2.434140 0.000000 8.271428 4.258117 7.770608 8.952454 10.119794 5.206790 5.230333 6.496850 6.522946 2.863312 7.886525 8.881696 2.458587 2.457368 1.415284 1.414000 0.000000 5.518518 2.157949 2.960525 4.859461 5.255120 1.114624 3.239595 2.190257 3.162736 2.871157 4.486109 4.261852 4.216180 2.937974 5.231427 4.278952 5.276079 0.000000 5.521994 2.156984 2.960188 4.860693 5.254430 1.114458 3.243082 2.190990 3.165470 2.873828 4.488694 4.261861 4.219628 2.940469 5.234984 4.281625 5.279200 1.792285 0.000000 3.175519 2.161195 4.382383 4.326045 6.175690 3.237287 1.109746 3.126634 2.179115 2.896186 3.035136 4.811635 2.966644 4.241907 4.308071 5.262674 5.307824 4.142198 3.740438 0.000000 3.178381 2.161825 4.380675 4.327301 6.175403 3.234090 1.109860 3.124969 2.179078 2.892606 3.036907 4.811543 2.964148 4.236740 4.304926 5.257367 5.303453 3.731572 4.142280 1.785673 0.000000 5.146908 4.155640 1.020675 3.330853 2.591062 2.830915 4.470201 2.108343 3.329869 5.345896 3.879755 2.132540 6.601136 5.623498 7.807114 7.008199 8.001379 2.964367 2.962568 5.182131 5.179773 0.000000 5.180734 2.701925 6.144102 6.459500 8.201596 4.175096 2.596293 4.755943 4.104403 2.192928 5.146010 6.829888 1.094537 3.451374 2.167337 3.916274 3.443174 4.689824 4.693496 2.415543 2.415182 6.778601 0.000000 7.109720 2.712743 5.042223 6.874592 7.395529 2.582525 4.197607 4.092930 4.790601 2.196030 6.255122 6.373397 3.453540 1.095331 3.914874 2.166041 3.440835 2.393772 2.396003 4.715646 4.709777 4.970328 4.369996 0.000000 7.650968 4.615247 8.275208 8.882353 10.476961 5.947080 4.984747 6.893708 6.473303 3.449119 7.605260 9.132871 2.163850 3.915948 1.096281 3.431349 2.180036 6.237114 6.240940 4.794942 4.792626 8.749824 2.477992 5.011149 0.000000 9.060446 4.621424 7.497638 9.185969 9.861529 4.966505 5.971454 6.456242 6.925514 3.451556 8.390319 8.797854 3.918274 2.166072 3.431838 1.096466 2.179212 4.767832 4.770129 6.268329 6.262483 7.445055 5.012729 2.476383 4.343958 0.000000 9.312578 5.352846 8.849369 10.044752 11.204465 6.275811 6.299000 7.586558 7.612295 3.958043 8.964948 9.973473 3.450465 3.449892 2.186469 2.185451 1.094731 6.298098 6.301011 6.329736 6.325531 9.050447 4.344949 4.342699 2.519979 2.519281 0.000000 4.753273 6.693314 3.284102 2.494611 1.017362 5.837208 6.196018 4.432312 4.688136 8.076581 3.924024 2.045156 9.016496 8.762681 10.387591 10.171290 10.926022 6.171082 6.170759 6.680342 6.680713 3.600151 8.792105 8.326320 11.141453 10.778853 12.017262 0.000000 5.626057 6.283076 2.614736 3.280925 1.016241 5.127562 6.187138 3.996675 4.750796 7.584445 4.522078 2.125260 8.724947 8.003043 10.015146 9.399442 10.334343 5.294629 5.290105 6.790759 6.792160 2.415428 8.716775 7.384467 10.888594 9.859913 11.400674 1.760398 0.000000 C12H12N4O 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 0 216.1545999999999 AuxInfo=1/0/N:17,15,16,13,14,7,6,10,9,8,11,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:29O1NNN2NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s7s8;s2;s1s4s9;s3s4s5;s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s3;s13;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3342145 0.2226444 0.1912702 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= 8001 NPrTT= 41434 LenC2= 7085 LenP2D= 23663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.45D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -757.386714091710 -756.385899771957 1.000814319753 -757.346386928101 -0.960487156144 -757.703579124697 -0.357192196597 -757.710284593153 -0.006705468456 -757.730047823295 -0.019763230142 -757.730639012372 -0.000591189077 -757.731414423331 -0.000775410958 -757.731599177018 -0.000184753687 -757.731638882815 -0.000039705798 -757.731642410864 -0.000003528049 -757.731625940267 0.000016470597 -757.731626228836 -0.000000288569 -757.731626201628 0.000000027208 -757.731626374022 -0.000000172394 -757.731626421637 -0.000000047615 -757.731626422439 -0.000000000802 -757.731626422494 -0.000000000055 -757.731626422505 -0.000000000011 -757.731626423 19 7.541129812079e+02 -3.986429067558e+03 1.363858722303e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614113. 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= 18915 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= 8.93D-15 1.11D-09 XBig12= 5.08D+02 1.37D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.93D-15 1.11D-09 XBig12= 2.19D+02 3.36D+00. 87 vectors produced by pass 2 Test12= 8.93D-15 1.11D-09 XBig12= 7.65D-01 9.97D-02. 87 vectors produced by pass 3 Test12= 8.93D-15 1.11D-09 XBig12= 8.63D-04 2.49D-03. 74 vectors produced by pass 4 Test12= 8.93D-15 1.11D-09 XBig12= 2.04D-07 5.24D-05. 14 vectors produced by pass 5 Test12= 8.93D-15 1.11D-09 XBig12= 1.34D-11 4.42D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.11D-09 XBig12= 2.11D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.51D-15 Solved reduced A of dimension 438 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.708 7.928 177.537 0.058 -0.007 70.380 370.846 14.936 442.513 0.173 -0.016 109.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1562.300S 2018-03-14T21:55:00.000+01:00 -18.71910 -14.08342 -14.04403 -14.02655 -13.98972 -10.04129 -9.99134 -9.98111 -9.96865 -9.94501 -9.94433 -9.92338 -9.90005 -9.89867 -9.89695 -9.89431 -9.88949 -0.95696 -0.91987 -0.89058 -0.86158 -0.81806 -0.77398 -0.73638 -0.69880 -0.66704 -0.66498 -0.61481 -0.60024 -0.59170 -0.54548 -0.53873 -0.52794 -0.51171 -0.48928 -0.47523 -0.45449 -0.45346 -0.42656 -0.41780 -0.41067 -0.39763 -0.38857 -0.38175 -0.37253 -0.36805 -0.36026 -0.33327 -0.33232 -0.32704 -0.31017 -0.30826 -0.29339 -0.25425 -0.22511 -0.22314 -0.21867 -0.20732 -0.18646 -0.16563 -0.06214 -0.04108 -0.02912 -0.01344 -0.00001 0.04120 0.07264 0.07529 0.07795 0.08705 0.09239 0.10785 0.11204 0.11403 0.13521 0.13879 0.14249 0.14649 0.15042 0.16356 0.17573 0.18128 0.20037 0.20495 0.20866 0.21885 0.22495 0.22816 0.24528 0.24770 0.24808 0.25249 0.27428 0.27976 0.29241 0.30017 0.30688 0.30941 0.32302 0.33113 0.33249 0.34050 0.34197 0.35411 0.35428 0.36916 0.37555 0.38008 0.38180 0.38602 0.39401 0.40391 0.40969 0.42140 0.42553 0.43714 0.44444 0.45363 0.45493 0.46180 0.48214 0.49438 0.50260 0.50890 0.51849 0.53889 0.54327 0.54357 0.56207 0.58873 0.60428 0.62434 0.63404 0.64822 0.66249 0.68043 0.70622 0.71730 0.71802 0.72050 0.76500 0.78364 0.78799 0.81278 0.81742 0.82398 0.85079 0.86497 0.90238 0.90695 0.91706 0.93675 0.94874 0.96575 0.98004 1.00210 1.01384 1.03228 1.05252 1.06334 1.07385 1.08388 1.10825 1.11451 1.15407 1.15842 1.22697 1.26319 1.29868 1.31399 1.32261 1.40540 1.45529 1.49115 1.50311 1.57328 1.73115 22.29109 22.37358 22.41935 22.54277 22.56365 22.56468 22.60519 22.61506 22.64421 22.69703 22.72872 22.78283 31.42015 31.46726 31.53202 31.55565 41.58390 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 O N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.234997 -0.200904 -0.422128 -0.044968 -0.627232 -0.447672 -0.473779 0.218991 0.012898 0.421336 -0.009501 0.150828 -0.345497 -0.347106 -0.236800 -0.238914 -0.262745 0.235454 0.235685 0.250529 0.250248 0.307774 0.245759 0.229930 0.220945 0.217580 0.225474 0.358164 0.310651 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N C C C C C C C C C C C C -0.234997 -0.200904 -0.114354 -0.044968 0.041584 0.023467 0.026997 0.218991 0.012898 0.421336 -0.009501 0.150828 -0.099738 -0.117177 -0.015855 -0.021334 -0.037271 0.00000 -5.22335567e-01 -3.47781068e+00 -3.95314801e-03 2.36707889e+02 7.92768880e+00 1.77536595e+02 5.79475473e-02 -7.14929761e-03 7.03802786e+01 -7.4982 -5.1223 -0.8933 -0.0005 0.0001 0.0004 36.2343 60.9088 97.3309 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 36.2173 60.9008 97.3245 103.8483 135.2167 188.2828 202.8797 228.2778 233.8585 241.3557 259.2232 302.1098 342.0037 413.4787 448.7451 495.1528 503.9069 512.1254 514.4980 538.8035 554.1743 591.6008 613.0020 628.0042 680.6789 690.4870 694.4905 750.2698 752.7337 780.0820 808.2628 836.3765 864.7662 931.8992 953.7396 965.8466 970.6916 974.8076 982.9867 998.3022 1030.6874 1034.6623 1085.2062 1112.4164 1140.5065 1145.3771 1171.2893 1172.8415 1182.7832 1195.8669 1248.0656 1281.7712 1325.8194 1334.3087 1352.4230 1379.6681 1385.1630 1404.4328 1450.6590 1467.8622 1485.9895 1490.6243 1507.9655 1568.1661 1578.3168 1595.3402 1623.8511 1638.4531 1676.6485 2894.7784 2920.5956 2948.9612 2987.6802 3120.7162 3128.0639 3144.3352 3152.7127 3167.2302 3546.4463 3553.7897 3704.5023 5.3820 4.5138 5.2975 3.7691 4.2013 4.8692 1.9246 1.3724 4.4200 7.5056 4.9213 3.3484 4.1046 2.9455 4.8720 5.9393 2.6465 1.1869 6.1284 2.6497 1.3693 6.3888 6.3712 5.6774 5.4679 2.0581 5.8645 7.2378 1.8486 5.4263 1.2663 5.6875 1.5022 5.8071 1.3572 2.8590 3.0921 1.3001 5.2681 1.5887 2.0168 1.6682 1.7296 5.2763 2.7619 1.0865 1.0974 1.0500 4.1025 1.1286 2.1983 1.6277 1.5934 1.4490 2.5056 3.1967 5.7328 4.5262 2.6042 5.4369 1.1150 1.2228 2.4143 5.6296 6.1364 1.6050 5.2967 2.8000 8.2685 1.0558 1.1034 1.0575 1.1046 1.0844 1.0873 1.0925 1.0943 1.1009 1.0708 1.0526 1.1052 0.0042 0.0099 0.0296 0.0239 0.0453 0.1017 0.0467 0.0421 0.1424 0.2576 0.1948 0.1801 0.2829 0.2967 0.5780 0.8580 0.3959 0.1834 0.9558 0.4532 0.2478 1.3174 1.4106 1.3192 1.4926 0.5781 1.6665 2.4004 0.6171 1.9455 0.4874 2.3441 0.6619 2.9713 0.7274 1.5714 1.7166 0.7279 2.9992 0.9328 1.2623 1.0522 1.2001 3.8469 2.1167 0.8398 0.8870 0.8510 3.3815 0.9510 2.0175 1.5756 1.6503 1.5199 2.7002 3.5851 6.4806 5.2600 3.2289 6.9020 1.4507 1.6008 3.2346 8.1567 9.0064 2.4067 8.2290 4.4287 13.6950 5.2127 5.5451 5.4185 5.8092 6.2225 6.2684 6.3642 6.4083 6.5067 7.9347 7.8328 8.9364 0.0173 4.5947 4.2831 0.0588 6.7231 3.5369 20.4928 36.5163 4.5849 3.1880 3.1534 5.3550 1.6767 0.0029 4.8931 3.7387 25.2620 329.9257 1.8640 26.1620 16.2911 1.5463 0.0938 0.1421 0.7315 26.1666 19.4491 16.0261 87.3995 1.8932 0.0002 0.3470 7.1103 11.5480 0.0007 26.3510 22.4504 0.1835 4.6330 0.6280 13.8258 0.0001 4.3474 22.1174 12.1832 0.2532 0.5553 0.4282 37.1614 8.9868 5.8121 43.2842 67.8731 5.3876 25.5575 131.2915 6.9379 149.0191 0.9874 81.8237 7.2066 175.7961 124.8463 504.7712 41.6080 28.3388 369.0903 219.5939 274.1838 87.4327 36.2381 24.4681 24.3490 13.0274 5.1662 36.2437 33.3360 12.0920 33.8328 104.6591 44.5356 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 -0.25 0.00 0.00 -0.03 0.00 0.00 0.13 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