Gaussian 09 GINC-KIMIK2024 CBGUSER 000086854 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.1137 0 1 AuxInfo=1/0/N:7,10,11,8,9,3,5,2,4,6,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:24NCCC3CC3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s4;s6;s8;s9s10;s2;s3;s3;s5;s5;s1;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8282.inp" -scrdir="/scratch/" chk=000086854.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000086854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 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 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 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 5 6 17 3 4 7 12 5 13 14 6 8 15 16 9 18 19 20 10 21 11 22 11 23 24 1.4489 1.389 1.0131 1.538 1.5176 1.5315 1.0983 1.5247 1.0988 1.0961 1.4106 1.4042 1.0956 1.0953 1.4033 1.0953 1.0958 1.0952 1.3932 1.0873 1.3957 1.0881 1.3911 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 3 3 3 4 4 7 2 2 2 5 5 13 2 2 6 1 1 1 3 3 15 1 1 4 2 2 2 18 18 19 4 4 10 6 6 11 8 8 11 9 9 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 17 17 4 7 12 7 12 12 5 13 14 13 14 14 6 8 8 3 15 16 15 16 16 4 9 9 18 19 20 19 20 20 10 21 21 11 22 22 11 23 23 10 24 24 120.7038 118.9388 118.9384 110.4314 111.8 107.1112 110.684 108.5783 108.089 111.5159 108.9061 110.621 108.7679 110.173 106.7117 120.4515 119.6707 119.8763 110.5215 109.5586 109.0851 110.8469 109.7462 107.0021 121.64 119.6482 118.6686 112.0688 110.9676 110.7465 107.2144 108.1259 107.5253 120.5333 120.2856 119.1807 121.0125 120.1752 118.8121 119.8743 120.0421 120.0833 120.025 119.9412 120.0336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 17 17 17 5 5 17 17 4 4 4 7 7 7 12 12 12 3 3 7 7 12 12 3 3 3 4 4 4 12 12 12 2 2 2 13 13 13 14 14 14 2 2 8 8 2 2 6 6 1 1 4 4 4 4 21 21 6 6 22 22 8 8 23 23 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 5 5 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 15 16 3 15 16 4 9 4 9 5 13 14 5 13 14 5 13 14 6 8 6 8 6 8 18 19 20 18 19 20 18 19 20 1 15 16 1 15 16 1 15 16 1 9 1 9 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 24 36.5329 -85.8948 157.2793 -157.2042 80.3681 -36.4578 -9.3344 173.0894 -175.5973 6.8264 48.6843 -71.3539 171.6686 -75.0232 164.9385 47.961 166.7457 46.7074 -70.2701 -21.9971 158.4423 102.3529 -77.2077 -139.1553 41.2841 65.992 -174.1827 -54.842 -57.5732 62.2521 -178.4072 -176.3618 -56.5365 62.8042 -56.2772 65.3933 -176.6288 63.8424 -174.4871 -56.5092 -179.5169 -57.8464 60.1315 1.6952 179.2945 -178.7451 -1.1458 -179.8824 -0.0972 0.5545 -179.6604 178.7533 -1.4001 1.1051 -179.0483 0.1105 179.9156 -179.677 0.128 -0.4558 179.6902 179.6955 -0.1584 -0.1639 179.6899 -179.9688 -0.115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4157 LenP2D= 14965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.27D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00296 0.00666 0.01182 0.01384 0.01570 0.01981 0.02095 0.02102 0.02106 0.02174 0.02179 0.02196 0.03515 0.03826 0.04590 0.04849 0.05429 0.05492 0.05560 0.05798 0.06319 0.08130 0.08432 0.09589 0.11286 0.14715 0.15528 0.15843 0.15998 0.16000 0.16002 0.16030 0.16052 0.16246 0.17029 0.19906 0.22468 0.22710 0.23698 0.24593 0.28070 0.28523 0.30014 0.30041 0.33805 0.33935 0.34131 0.34180 0.34194 0.34212 0.34367 0.34881 0.35083 0.35257 0.35315 0.35848 0.37932 0.39980 0.41534 0.44704 0.45614 0.45653 0.45968 0.46814 0.49716 RFO step: Lambda=-9.38384905D-08. 1 2 3 0.00162294 0.00000256 0.00000000 0.00000289 0.00000188 0.00000188 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.77253 2.64495 1.92494 2.93380 2.89127 2.93822 2.09535 2.91822 2.09120 2.09083 2.70619 2.66949 2.10315 2.09080 2.69463 2.08850 2.08734 2.09204 2.67068 2.07576 2.66065 2.07518 2.67563 2.06909 2.07177 2.14108 2.07209 2.05952 1.92388 1.95063 1.88289 1.94649 1.88641 1.87049 1.94156 1.91232 1.92316 1.89731 1.90563 1.88273 2.09787 2.11289 2.07239 1.91689 1.94602 1.90064 1.91207 1.91864 1.86897 2.10510 2.09586 2.08212 1.94331 1.93267 1.93330 1.87193 1.89023 1.89028 2.13044 2.06658 2.08617 2.10675 2.08338 2.09305 2.07368 2.10420 2.10529 2.10094 2.08487 2.09737 0.56921 -1.55362 2.67109 -2.73080 1.42956 -0.62892 -0.09981 3.05705 -3.08407 0.07280 0.90256 -1.19576 3.01856 -1.27252 2.91234 0.84348 2.95868 0.86036 -1.20850 -0.43962 2.71048 1.73784 -1.39525 -2.49358 0.65653 1.07407 -3.12805 -1.03050 -1.08835 0.99271 3.09027 3.13348 -1.06864 1.02892 -0.96547 1.17754 -3.05641 1.14170 -2.99848 -0.94924 -3.09169 -0.94868 1.10055 0.03000 -3.12674 -3.11991 0.00654 3.12253 -0.02162 -0.01067 3.12836 3.12773 -0.01153 0.00120 -3.13806 0.00680 -3.13988 -3.13221 0.00430 -0.00518 3.14006 3.13407 -0.00388 0.00127 3.13919 -3.13524 0.00268 0.00003 0.00002 0.00001 0.00002 0.00006 -0.00007 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00005 0.00001 0.00000 -0.00004 0.00000 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00003 -0.00002 0.00003 0.00024 -0.00031 -0.00007 -0.00024 0.00005 0.00011 -0.00015 -0.00010 0.00003 0.00008 -0.00007 -0.00002 0.00009 0.00013 0.00001 -0.00002 0.00000 0.00001 -0.00006 0.00001 0.00001 0.00032 0.00024 -0.00002 -0.00031 0.00029 0.00010 -0.00020 -0.00018 0.00032 -0.00008 -0.00010 0.00017 -0.00004 0.00014 -0.00010 -0.00023 0.00013 0.00010 0.00023 -0.00015 0.00006 -0.00012 0.00012 -0.00014 0.00002 0.00003 -0.00006 -0.00013 0.00015 0.00021 -0.00008 0.00009 -0.00025 -0.00001 0.00000 0.00001 -0.00001 0.00010 -0.00009 -0.00009 0.00005 0.00004 0.00006 -0.00007 0.00001 -0.00277 -0.00268 -0.00246 0.00159 0.00169 0.00191 0.00268 0.00269 -0.00168 -0.00168 0.00133 0.00149 0.00157 0.00161 0.00177 0.00185 0.00100 0.00116 0.00124 -0.00156 -0.00163 -0.00156 -0.00163 -0.00140 -0.00147 0.00330 0.00320 0.00313 0.00363 0.00354 0.00346 0.00377 0.00368 0.00360 0.00072 0.00061 0.00044 0.00053 0.00042 0.00025 0.00047 0.00036 0.00019 -0.00026 -0.00026 -0.00019 -0.00019 0.00002 0.00009 -0.00005 0.00002 0.00034 0.00037 0.00034 0.00037 0.00014 0.00017 0.00007 0.00010 -0.00026 0.00006 -0.00029 0.00002 0.00002 -0.00030 -0.00001 -0.00033 -0.00005 0.00003 0.00001 0.00003 0.00000 -0.00002 0.00005 0.00024 -0.00004 -0.00007 0.00016 -0.00004 -0.00005 -0.00005 0.00001 -0.00002 -0.00001 -0.00004 0.00003 0.00006 0.00002 0.00001 0.00007 -0.00004 0.00002 0.00008 -0.00005 0.00015 -0.00005 0.00020 0.00008 -0.00012 -0.00009 -0.00002 0.00006 -0.00012 -0.00011 0.00017 -0.00009 0.00011 -0.00004 0.00004 0.00000 -0.00002 -0.00019 -0.00022 0.00008 0.00032 0.00004 0.00003 -0.00005 0.00002 0.00017 -0.00013 0.00007 -0.00007 -0.00001 -0.00003 0.00000 -0.00004 0.00004 -0.00007 -0.00005 0.00012 -0.00003 -0.00001 0.00004 0.00007 -0.00008 0.00000 -0.00039 -0.00035 -0.00015 0.00094 0.00098 0.00118 0.00029 0.00035 -0.00102 -0.00096 0.00014 -0.00002 -0.00001 0.00019 0.00002 0.00004 0.00005 -0.00011 -0.00010 -0.00021 -0.00021 -0.00007 -0.00007 -0.00022 -0.00022 0.00042 0.00036 0.00028 0.00043 0.00037 0.00029 0.00061 0.00055 0.00047 0.00014 -0.00006 0.00023 0.00013 -0.00007 0.00022 0.00030 0.00010 0.00039 0.00002 -0.00004 0.00001 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 -0.00009 -0.00005 -0.00003 0.00001 0.00019 0.00012 0.00017 0.00011 0.00018 -0.00010 0.00015 -0.00014 -0.00026 0.00003 -0.00019 0.00009 0.00013 -0.00001 -0.00001 0.00006 0.00025 -0.00032 -0.00002 0.00000 0.00001 0.00004 0.00001 -0.00014 -0.00002 0.00002 -0.00006 -0.00004 0.00008 0.00009 0.00005 0.00004 0.00002 0.00001 0.00001 -0.00002 0.00003 0.00041 0.00020 0.00014 -0.00036 0.00049 0.00017 -0.00032 -0.00027 0.00029 -0.00001 -0.00022 0.00006 0.00013 0.00005 0.00001 -0.00027 0.00017 0.00010 0.00021 -0.00034 -0.00017 -0.00005 0.00043 -0.00009 0.00006 -0.00002 -0.00003 0.00003 0.00001 0.00028 -0.00015 0.00008 -0.00028 -0.00001 -0.00004 0.00005 -0.00008 0.00005 0.00003 -0.00012 0.00004 0.00008 0.00013 -0.00014 0.00001 -0.00317 -0.00303 -0.00261 0.00253 0.00267 0.00309 0.00297 0.00303 -0.00270 -0.00263 0.00148 0.00147 0.00156 0.00180 0.00179 0.00189 0.00105 0.00105 0.00114 -0.00177 -0.00184 -0.00163 -0.00170 -0.00162 -0.00169 0.00372 0.00356 0.00340 0.00406 0.00391 0.00375 0.00438 0.00423 0.00407 0.00087 0.00055 0.00067 0.00067 0.00035 0.00047 0.00077 0.00046 0.00057 -0.00024 -0.00030 -0.00017 -0.00024 -0.00002 0.00007 -0.00009 0.00000 0.00026 0.00032 0.00032 0.00038 0.00033 0.00029 0.00024 0.00020 -0.00007 -0.00005 -0.00014 -0.00011 -0.00024 -0.00027 -0.00021 -0.00023 2.77266 2.64494 1.92492 2.93385 2.89151 2.93790 2.09533 2.91822 2.09121 2.09087 2.70620 2.66935 2.10313 2.09082 2.69457 2.08846 2.08742 2.09213 2.67073 2.07581 2.66067 2.07519 2.67564 2.06907 2.07180 2.14149 2.07228 2.05966 1.92351 1.95113 1.88307 1.94617 1.88614 1.87079 1.94154 1.91210 1.92321 1.89744 1.90568 1.88273 2.09760 2.11306 2.07249 1.91711 1.94568 1.90048 1.91202 1.91908 1.86887 2.10516 2.09584 2.08209 1.94334 1.93268 1.93358 1.87179 1.89031 1.89000 2.13043 2.06654 2.08622 2.10668 2.08343 2.09307 2.07357 2.10424 2.10537 2.10107 2.08473 2.09738 0.56605 -1.55665 2.66848 -2.72826 1.43223 -0.62583 -0.09685 3.06008 -3.08677 0.07016 0.90404 -1.19429 3.02012 -1.27072 2.91414 0.84536 2.95973 0.86141 -1.20737 -0.44140 2.70864 1.73621 -1.39695 -2.49520 0.65484 1.07778 -3.12449 -1.02709 -1.08429 0.99662 3.09402 3.13787 -1.06441 1.03299 -0.96461 1.17809 -3.05574 1.14236 -2.99812 -0.94877 -3.09092 -0.94822 1.10113 0.02976 -3.12705 -3.12008 0.00630 3.12251 -0.02155 -0.01076 3.12836 3.12798 -0.01121 0.00152 -3.13767 0.00712 -3.13959 -3.13197 0.00450 -0.00525 3.14001 3.13393 -0.00400 0.00102 3.13892 -3.13545 0.00245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000016 0.007805 0.001623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.082452e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 5 6 17 3 4 7 12 5 13 14 6 8 15 16 9 18 19 20 10 21 11 22 11 23 24 1.4672 1.3996 1.0186 1.5525 1.53 1.5548 1.1088 1.5443 1.1066 1.1064 1.4321 1.4126 1.1129 1.1064 1.4259 1.1052 1.1046 1.1071 1.4133 1.0984 1.408 1.0981 1.4159 1.0949 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 3 3 3 4 4 7 2 2 2 5 5 13 2 2 6 1 1 1 3 3 15 1 1 4 2 2 2 18 18 19 4 4 10 6 6 11 8 8 11 9 9 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 17 17 4 7 12 7 12 12 5 13 14 13 14 14 6 8 8 3 15 16 15 16 16 4 9 9 18 19 20 19 20 20 10 21 21 11 22 22 11 23 23 10 24 24 122.6751 118.7218 118.0017 110.2301 111.7631 107.8819 111.5256 108.0831 107.1713 111.2431 109.5677 110.1888 108.7077 109.1847 107.8724 120.1992 121.0597 118.7393 109.8299 111.4985 108.8989 109.5533 109.9301 107.084 120.6135 120.084 119.2967 111.3433 110.7336 110.7699 107.2539 108.302 108.3051 122.065 118.4063 119.5286 120.7081 119.369 119.9228 118.8132 120.5618 120.6243 120.375 119.4544 120.1703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 17 17 17 5 5 17 17 4 4 4 7 7 7 12 12 12 3 3 7 7 12 12 3 3 3 4 4 4 12 12 12 2 2 2 13 13 13 14 14 14 2 2 8 8 2 2 6 6 1 1 4 4 4 4 21 21 6 6 22 22 8 8 23 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 5 5 5 5 5 5 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 15 16 3 15 16 4 9 4 9 5 13 14 5 13 14 5 13 14 6 8 6 8 6 8 18 19 20 18 19 20 18 19 20 1 15 16 1 15 16 1 15 16 1 9 1 9 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 32.6135 -89.0159 153.0421 -156.4632 81.9075 -36.0345 -5.7188 175.1561 -176.704 4.1709 51.7128 -68.512 172.9507 -72.9102 166.865 48.3277 169.5199 49.2951 -69.2422 -25.1885 155.299 99.5707 -79.9418 -142.8714 37.6161 61.5395 -179.2241 -59.0431 -62.3581 56.8783 177.0593 179.5353 -61.2283 58.9527 -55.3174 67.4682 -175.1194 65.4145 -171.8 -54.3876 -177.1409 -54.3553 63.0571 1.7189 -179.1492 -178.7574 0.3745 178.9079 -1.2387 -0.6116 179.2419 179.2056 -0.6608 0.069 -179.7974 0.3894 -179.9018 -179.4625 0.2464 -0.2967 179.9119 179.5689 -0.2225 0.0726 179.8625 -179.6361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.1137 AuxInfo=1/0/N:7,10,11,8,9,3,5,2,4,6,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:24NCCC3CC3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s4;s6;s8;s9s10;s2;s3;s3;s5;s5;s1;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.911321 0.000000 2.443998 1.537979 0.000000 2.444349 1.517604 2.509595 0.000000 1.448935 2.531849 1.524725 2.876080 0.000000 1.389048 2.542179 2.824068 1.410572 2.466612 0.000000 3.758888 1.531469 2.541690 2.508061 3.177839 3.459592 0.000000 3.717314 2.526795 3.794320 1.404204 4.278838 2.436149 3.217116 0.000000 2.413931 3.819421 4.207948 2.420352 3.745065 1.403271 4.650496 2.783398 0.000000 4.203331 3.813336 4.909492 2.429098 5.115328 2.814763 4.472954 1.393182 2.413713 0.000000 3.697116 4.316948 5.074504 2.799476 4.901187 2.436233 5.063898 2.409721 1.395677 1.391088 0.000000 3.819736 1.098292 2.136728 2.138091 3.445353 3.338651 2.143862 2.688959 4.490443 4.040547 4.773072 0.000000 2.715327 2.160547 1.098828 2.834176 2.147158 3.053770 3.467357 4.001063 4.301553 5.018997 5.140686 2.366810 0.000000 3.391702 2.180444 1.096133 3.461676 2.163101 3.880863 2.708237 4.662813 5.277150 5.871705 6.125587 2.544993 1.761145 0.000000 2.088666 2.831846 2.171173 3.259769 1.095571 2.948052 2.912113 4.591605 4.166160 5.443489 5.269607 3.850243 3.065247 2.498343 0.000000 2.082545 3.478640 2.157082 3.879888 1.095325 3.333234 4.150143 5.279694 4.486413 6.063981 5.735352 4.262706 2.452848 2.496100 1.761191 0.000000 1.013146 3.922027 3.358378 3.348429 2.132256 2.077937 4.685761 4.512086 2.597833 4.765720 3.988088 4.828253 3.541390 4.228353 2.619720 2.378848 0.000000 3.464626 2.192141 2.865465 2.765159 2.942404 3.327043 1.095278 3.595363 4.448802 4.647991 5.003712 3.074414 3.896794 3.095875 2.359242 3.921840 4.256381 0.000000 4.523653 2.178790 3.495291 2.785629 4.167723 3.927930 1.095772 2.991350 4.914077 4.208253 5.030555 2.467232 4.297917 3.714125 3.909137 5.184051 5.440721 1.763726 0.000000 4.455209 2.175595 2.758044 3.464286 3.558672 4.379285 1.095219 4.201169 5.648909 5.509881 6.122561 2.504231 3.686785 2.469364 3.238873 4.354001 5.369603 1.773563 1.767198 0.000000 4.605509 2.730294 4.171762 2.166517 4.928167 3.424034 3.199693 1.087253 3.870589 2.144796 3.389781 2.538624 4.395626 4.866465 5.182482 5.934954 5.472244 3.813852 2.699363 4.049421 0.000000 2.650886 4.703484 4.834808 3.412527 4.090988 2.165203 5.513205 3.871306 1.088099 3.391211 2.143746 5.434527 4.881926 5.886953 4.506619 4.638467 2.398342 5.181489 5.866669 6.472143 4.958410 0.000000 5.289275 4.678946 5.879034 3.412403 6.176482 3.900735 5.228132 2.152948 3.398703 1.085975 2.151501 4.749966 5.962873 6.797340 6.475959 7.135097 5.834843 5.467051 4.776167 6.236690 2.466987 4.285621 0.000000 4.566450 5.403018 6.123853 3.885546 5.859321 3.416943 6.114382 3.394830 2.154208 2.151062 1.086082 5.836803 6.144709 7.185823 6.215130 6.633536 4.681639 6.001576 6.029899 7.183812 4.285544 2.462180 2.479036 0.000000 1.9397197 1.0090720 0.7279528 -9.88676 -9.88332 -9.88215 -9.88040 -9.87436 -9.87363 -0.85633 -0.75960 -0.73271 -0.67607 -0.65430 -0.63068 -0.57361 -0.55040 -0.54471 -0.47955 -0.46954 -0.43774 -0.42336 -0.41539 -0.38825 -0.36975 -0.36641 -0.35773 -0.35562 -0.33542 -0.32694 -0.31691 -0.30113 -0.28490 -0.27291 -0.27011 -0.24807 -0.20278 -0.15306 -0.01844 0.00326 0.06661 0.09763 0.10232 0.11310 0.11691 0.12639 0.12985 0.14690 0.15055 0.15837 0.16338 0.17589 0.18554 0.18746 0.19126 0.20049 0.21479 0.22287 0.23651 0.24311 0.24925 0.26006 0.26226 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133 134 135 136 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 -13.99763 -9.92745 -9.92365 -9.89722 -9.88954 -9.88676 -9.88332 -9.88215 -9.88040 -9.87436 -9.87363 -0.85633 -0.75960 -0.73271 -0.67607 -0.65430 -0.63068 -0.57361 -0.55040 -0.54471 -0.47955 -0.46954 -0.43774 -0.42336 -0.41539 -0.38825 -0.36975 -0.36641 -0.35773 -0.35562 -0.33542 -0.32694 -0.31691 -0.30113 -0.28490 -0.27291 -0.27011 -0.24807 -0.20278 -0.15306 -0.01844 0.00326 0.06661 0.09763 0.10232 0.11310 0.11691 0.12639 0.12985 0.14690 0.15055 0.15837 0.16338 0.17589 0.18554 0.18746 0.19126 0.20049 0.21479 0.22287 0.23651 0.24311 0.24925 0.26006 0.26226 0.28729 0.29314 0.30077 0.31588 0.32015 0.33441 0.34488 0.35368 0.36714 0.38321 0.39506 0.39791 0.40525 0.40884 0.42178 0.42525 0.42714 0.45097 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118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15901 0.83129 0.80942 0.72260 0.94596 0.97183 1.22803 0.08819 0.15746 0.48551 1.17426 0.81408 0.72208 0.59103 0.86873 0.88725 0.88962 0.05685 0.09613 0.09910 1.17425 0.81420 0.72379 0.62858 0.90945 0.87109 0.90180 0.18256 0.06589 0.16744 1.17428 0.81397 0.74782 0.35808 0.91026 0.89943 0.81465 -0.08646 -0.22796 0.21755 1.17426 0.81428 0.73214 0.61541 0.80397 0.91518 0.94122 0.09099 0.16530 0.19079 1.17433 0.81389 0.76326 0.31778 0.89579 0.90417 0.80167 -0.06663 -0.04496 0.19021 1.17424 0.81427 0.72834 0.67907 0.91825 0.91398 0.88649 0.22029 0.23126 0.15911 1.17435 0.81402 0.75194 0.53849 0.92934 0.93163 0.77177 0.05101 0.21191 0.25634 1.17427 0.81409 0.74446 0.52379 0.91305 0.92614 0.81664 0.06417 0.18548 0.27407 1.17432 0.81416 0.74880 0.50276 0.92911 0.92018 0.79564 0.09462 0.04358 0.25366 1.17438 0.81412 0.75535 0.50868 0.93653 0.92226 0.76611 0.11958 -0.00820 0.23781 0.52101 0.25002 0.51654 0.25433 0.51731 0.27987 0.52210 0.25946 0.52065 0.26333 0.50263 0.21052 0.51551 0.25718 0.51525 0.25523 0.51630 0.27368 0.52191 0.24316 0.52062 0.26426 0.52152 0.25395 0.52149 0.25431 -1.8885 1.0598 -0.2596 2.1811 -61.9646 -58.1057 -69.9418 -0.9556 -0.5774 -2.6311 1.3728 5.2317 -6.6045 -0.9556 -0.5774 -2.6311 20.0486 20.6177 4.5645 5.9655 5.2225 1.4152 -2.1253 1.7223 -1.3051 -0.5883 -1304.6127 -625.7283 -182.9760 -10.5159 -13.0335 -23.2170 -22.0488 -5.7083 -3.4341 -329.3019 -280.7172 -155.7057 -7.1315 -2.8300 -2.9372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:7,10,11,8,9,3,5,2,4,6,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:24NCCC3CC3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s4;s6;s8;s9s10;s2;s3;s3;s5;s5;s1;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.917038 0.000000 2.464638 1.552499 0.000000 2.459922 1.529992 2.528607 0.000000 1.467159 2.555836 1.544255 2.923586 0.000000 1.399646 2.568242 2.856423 1.432055 2.515716 0.000000 3.741914 1.554838 2.572502 2.550315 3.188004 3.489454 0.000000 3.734125 2.562535 3.821659 1.412632 4.335419 2.447795 3.309083 0.000000 2.448098 3.871701 4.262155 2.466280 3.812086 1.425939 4.704647 2.809059 0.000000 4.251574 3.873882 4.965495 2.472362 5.201860 2.852096 4.574371 1.413265 2.450129 0.000000 3.737215 4.375843 5.130316 2.845942 4.977662 2.462950 5.142628 2.435335 1.407957 1.415885 0.000000 3.860779 1.108810 2.167224 2.150229 3.490976 3.384459 2.159848 2.707431 4.562451 4.090339 4.840163 0.000000 2.746786 2.187612 1.106614 2.839851 2.169227 3.073383 3.514692 4.001774 4.340158 5.046346 5.173327 2.426822 0.000000 3.415310 2.195459 1.106422 3.488084 2.175277 3.921333 2.733829 4.702456 5.340007 5.938625 6.191942 2.567081 1.788933 0.000000 2.141961 2.859607 2.184896 3.353404 1.112938 3.055938 2.905136 4.706729 4.299694 5.598582 5.417939 3.881152 3.087884 2.472736 0.000000 2.104338 3.513518 2.184873 3.920431 1.106404 3.368168 4.184709 5.323643 4.533108 6.132418 5.790399 4.320471 2.468308 2.531808 1.785004 0.000000 1.018632 3.934097 3.382418 3.367247 2.150941 2.082154 4.675163 4.527814 2.615279 4.808427 4.016761 4.874246 3.568836 4.257945 2.683442 2.395987 0.000000 3.408831 2.211288 2.852804 2.840517 2.895024 3.363558 1.105189 3.744708 4.520572 4.813243 5.126401 3.095406 3.899171 3.065528 2.297320 3.892302 4.206243 0.000000 4.464817 2.203094 3.533092 2.787912 4.161654 3.904057 1.104573 3.059260 4.904389 4.264902 5.049670 2.510690 4.357721 3.766669 3.887703 5.205713 5.380475 1.779240 0.000000 4.490063 2.205425 2.825007 3.511964 3.619778 4.441039 1.107059 4.274451 5.729877 5.600780 6.210508 2.497445 3.765369 2.533197 3.267071 4.448617 5.414674 1.793167 1.792703 0.000000 4.617598 2.746351 4.178576 2.162976 4.972234 3.438087 3.297106 1.098446 3.907469 2.175804 3.431889 2.513060 4.374812 4.883759 5.278656 5.969217 5.487626 3.977593 2.814692 4.106447 0.000000 2.678210 4.750904 4.882306 3.459700 4.141587 2.185204 5.550867 3.907182 1.098137 3.443989 2.175032 5.510693 4.919894 5.941222 4.621189 4.667235 2.405721 5.220907 5.840373 6.544378 5.005574 0.000000 5.346458 4.745988 5.939339 3.460834 6.270899 3.946991 5.345492 2.183979 3.444490 1.094913 2.187008 4.799062 5.991405 6.868664 6.640983 7.210647 5.887806 5.658830 4.859326 6.333847 2.511408 4.350974 0.000000 4.614390 5.472138 6.188270 3.942248 5.941704 3.451375 6.201036 3.433805 2.168490 2.183334 1.096334 5.916849 6.185974 7.260852 6.371933 6.691969 4.716209 6.132158 6.055464 7.280258 4.344461 2.494848 2.524636 0.000000 1.9153291 0.9753589 0.7125254 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4152 LenP2D= 14908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.779372403867 -442.856808785573 -0.077436381706 -443.000512891836 -0.143704106264 -442.998627380456 0.001885511380 -443.006826822556 -0.008199442100 -443.007150823613 -0.000324001058 -443.007163004504 -0.000012180890 -443.007164884913 -0.000001880409 -443.007229694424 -0.000064809512 -443.007229762099 -0.000000067675 -443.007229853120 -0.000000091021 -443.007229927950 -0.000000074830 -443.007229934203 -0.000000006253 -443.007229934376 -0.000000000173 -443.007229934399 -0.000000000023 -443.007229934397 0.000000000002 -443.007229934 16 4.412060040958e+02 -2.241609628488e+03 7.511057930821e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.42991726e-01 4.16969712e-01 -1.02125479e-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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000962849 0.000548394 0.003401688 -0.001320794 0.003534718 0.000652064 0.000859113 -0.001425797 0.004844918 -0.008491001 -0.013946233 0.003840062 -0.004889047 0.005478105 -0.001124753 -0.000269432 0.007719271 0.001823147 -0.001967178 -0.005054427 -0.003087638 -0.004330840 0.002662003 0.000072671 0.011541369 0.008398240 -0.003070274 0.012634442 -0.015176290 0.001245593 0.004525114 0.010420809 -0.001867755 0.000792979 -0.005447768 0.003769718 0.001249720 0.002878201 0.004947344 -0.006171729 -0.002114962 -0.002055072 -0.006800198 -0.004938585 -0.009235850 -0.004469748 0.005372379 0.002115477 0.002019949 0.003834704 -0.000786996 0.000373066 0.004358054 -0.004521030 0.004118164 -0.004180763 -0.001787582 -0.007650322 -0.002773336 0.000384539 -0.003527107 -0.006068731 0.001691206 -0.000479177 0.007021749 -0.001013550 0.005278852 -0.004211619 0.000437900 0.006010956 0.003111881 -0.000675827 0.015176290 0.005201280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -443.012072221945 -443.012119417891 -0.000047195946 -443.012119472969 -0.000000055079 -443.012119688280 -0.000000215311 -443.012119795578 -0.000000107298 -443.012119802232 -0.000000006653 -443.012119802386 -0.000000000155 -443.012119802425 -0.000000000039 -443.012119802431 -0.000000000006 -443.012119802 9 4.406115888614e+02 -2.227312272628e+03 7.443163798522e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -14.001494 -9.933144 -9.930676 -9.903713 -9.895154 -9.891368 -9.889229 -9.886813 -9.886029 -9.879807 -9.879787 -0.849307 -0.751653 -0.726998 -0.671528 -0.650824 -0.626608 -0.571193 -0.547578 -0.541002 -0.476799 -0.466309 -0.435027 -0.421057 -0.412900 -0.383693 -0.368396 -0.363810 -0.355282 -0.353555 -0.333152 -0.326363 -0.315684 -0.301338 -0.283864 -0.274380 -0.271004 -0.246621 -0.202711 -0.153172 -0.020637 -0.002500 0.063889 0.092102 0.099314 0.107055 0.112442 0.120547 0.126074 0.143831 0.147924 0.154190 0.160076 0.167874 0.179324 0.180737 0.184785 0.191292 0.210456 0.217765 0.228045 0.238618 0.242248 0.256542 0.261487 0.282609 0.292517 0.300525 0.311296 0.312612 0.324998 0.341475 0.353874 0.364054 0.377935 0.386836 0.388852 0.397020 0.404528 0.408273 0.417527 0.423841 0.440109 0.451360 0.454646 0.471439 0.494397 0.504583 0.513308 0.527371 0.557844 0.585065 0.613019 0.635609 0.643225 0.668270 0.678437 0.703438 0.757718 0.763871 0.846805 0.858339 0.891119 0.927902 0.931329 0.949764 0.985052 0.995055 1.023972 1.057540 1.077509 1.098162 1.105016 1.123223 1.133668 1.150743 1.178074 1.193018 1.213692 1.244330 1.321298 1.342775 1.384026 1.471013 1.521509 22.327619 22.526952 22.570405 22.602195 22.605107 22.652611 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2.983056 2.962413 3.022479 3.023006 2.978081 2.940860 2.570467 2.845098 2.680226 2.631258 2.664216 2.749644 2.643574 2.645615 2.837088 2.565453 2.715309 2.801442 2.884473 3.039746 3.725040 57.410704 57.413163 57.407299 57.405670 57.395469 57.393309 57.392809 57.396596 57.389467 57.382631 80.071342 4.406115888614D+02 PT762S 2017-06-16T18:48:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N C C C C C C C C C C H H H H H H H H H H H H H -0.399303 -0.199139 -0.439047 0.378370 -0.443526 0.250486 -0.725314 -0.430793 -0.436169 -0.276830 -0.226627 0.228974 0.229131 0.202819 0.218439 0.216028 0.286854 0.227305 0.229523 0.210021 0.234936 0.215123 0.224532 0.224207 0.00000 -9.89137 -9.88923 -9.88681 -9.88603 -9.87981 -9.87979 -0.84931 -0.75165 -0.72700 -0.67153 -0.65082 -0.62661 -0.57119 -0.54758 -0.54100 -0.47680 -0.46631 -0.43503 -0.42106 -0.41290 -0.38369 -0.36840 -0.36381 -0.35528 -0.35355 -0.33315 -0.32636 -0.31568 -0.30134 -0.28386 -0.27438 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22 23 24 N C C C C C C C C C C H H H H H H H H H H H H H -0.414234 -0.200915 -0.428341 0.377627 -0.421228 0.252243 -0.713468 -0.420741 -0.423396 -0.281328 -0.216167 0.222773 0.227860 0.197492 0.210324 0.213296 0.286191 0.223486 0.228610 0.207693 0.224718 0.209096 0.220442 0.217966 0.00000 -7.84954988e-01 4.30737247e-01 -8.73452581e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9952 1.0948 -0.2220 2.2866 -61.8378 -58.1899 -70.3115 -0.9311 -0.5658 -2.6529 1.6086 5.2565 -6.8651 -0.9311 -0.5658 -2.6529 18.6441 21.4206 4.5130 5.2237 5.2965 1.2260 -2.8794 1.9409 -1.2063 -1.2973 -1342.5232 -630.6620 -193.6205 -11.4391 -16.1709 -22.7410 -19.9681 -11.0201 0.7115 -335.6235 -290.7353 -156.9710 -7.2497 -4.8057 -3.5226 0 -443.0121198 4.85E-9 3.829E-5 1.1959486,3.908069,-5.1040176,-0.6922462,-0.420679,-1.9723326 C01 [X(C10H13N1)] -0.784955 0.4307372 -0.0873453 @ 0.000004343 0.000024749 -0.000075596 -0.000168003 -0.000059444 -0.000062893 0.000008917 0.000010188 0.000024409 0.000096328 -0.000027806 -0.000002764 -0.000071245 -0.000019279 0.000074815 0.000038383 -0.000014829 -0.000025338 0.000060856 0.000067506 0.000075982 -0.000018630 0.000079723 0.000003210 -0.000007540 0.000011366 -0.000007811 0.000034250 -0.000021538 0.000006996 -0.000057404 -0.000010825 0.000008205 0.000047682 0.000000794 0.000008362 0.000011886 0.000005010 -0.000010080 -0.000014902 -0.000020652 0.000002148 0.000017258 -0.000023818 -0.000016136 0.000020970 0.000028836 -0.000041466 0.000001997 0.000021197 0.000025604 0.000025342 -0.000016764 0.000001370 0.000005809 -0.000036715 0.000002707 -0.000016181 -0.000026737 0.000000038 -0.000004600 -0.000012315 0.000017028 -0.000013887 0.000011465 -0.000003855 -0.000004544 0.000008746 -0.000002192 0.000002918 0.000021142 -0.000002745 134.1137 AuxInfo=1/0/N:7,10,11,8,9,3,5,2,4,6,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:24NCCC3CC3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s4;s6;s8;s9s10;s2;s3;s3;s5;s5;s1;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000086854 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:7,10,11,8,9,3,5,2,4,6,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:24NCCC3CC3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s4;s6;s8;s9s10;s2;s3;s3;s5;s5;s1;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14917.inp" -scrdir="/scratch/" chk=000086854-Freq.chk nprocshared=8 mem=31GB #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 000086854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 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 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 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 (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| 0.000184 0.000041 0.006891 0.001604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.435137e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 599.3721694074 136 316 136 40 40 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 24 24 24 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 0 134.1137 AuxInfo=1/0/N:7,10,11,8,9,3,5,2,4,6,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:24NCCC3CC3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s4;s6;s8;s9s10;s2;s3;s3;s5;s5;s1;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.917039 0.000000 2.464637 1.552500 0.000000 2.459922 1.529992 2.528607 0.000000 1.467159 2.555837 1.544254 2.923586 0.000000 1.399646 2.568242 2.856423 1.432054 2.515717 0.000000 3.741914 1.554838 2.572502 2.550315 3.188004 3.489454 0.000000 3.734125 2.562534 3.821659 1.412632 4.335419 2.447794 3.309082 0.000000 2.448098 3.871701 4.262155 2.466280 3.812086 1.425939 4.704647 2.809059 0.000000 4.251574 3.873882 4.965495 2.472362 5.201860 2.852095 4.574371 1.413265 2.450129 0.000000 3.737215 4.375843 5.130316 2.845943 4.977662 2.462950 5.142628 2.435336 1.407957 1.415886 0.000000 3.860780 1.108810 2.167225 2.150230 3.490976 3.384459 2.159849 2.707431 4.562451 4.090339 4.840164 0.000000 2.746786 2.187613 1.106614 2.839852 2.169226 3.073384 3.514692 4.001774 4.340158 5.046346 5.173328 2.426822 0.000000 3.415310 2.195460 1.106422 3.488085 2.175277 3.921333 2.733829 4.702456 5.340006 5.938625 6.191942 2.567081 1.788933 0.000000 2.141960 2.859607 2.184895 3.353404 1.112938 3.055938 2.905135 4.706728 4.299693 5.598581 5.417939 3.881152 3.087884 2.472736 0.000000 2.104337 3.513518 2.184872 3.920431 1.106403 3.368168 4.184708 5.323642 4.533108 6.132418 5.790400 4.320470 2.468307 2.531807 1.785004 0.000000 1.018632 3.934098 3.382417 3.367247 2.150941 2.082155 4.675163 4.527814 2.615279 4.808427 4.016762 4.874247 3.568837 4.257946 2.683442 2.395987 0.000000 3.408832 2.211288 2.852804 2.840516 2.895024 3.363558 1.105188 3.744707 4.520573 4.813243 5.126402 3.095406 3.899172 3.065528 2.297321 3.892302 4.206244 0.000000 4.464817 2.203094 3.533092 2.787912 4.161654 3.904057 1.104573 3.059259 4.904390 4.264902 5.049671 2.510691 4.357722 3.766669 3.887703 5.205713 5.380476 1.779239 0.000000 4.490064 2.205426 2.825008 3.511964 3.619779 4.441040 1.107059 4.274451 5.729878 5.600780 6.210509 2.497445 3.765370 2.533198 3.267071 4.448616 5.414675 1.793167 1.792703 0.000000 4.617598 2.746351 4.178576 2.162976 4.972234 3.438086 3.297106 1.098446 3.907469 2.175804 3.431889 2.513060 4.374812 4.883759 5.278656 5.969217 5.487626 3.977593 2.814693 4.106448 0.000000 2.678211 4.750904 4.882306 3.459699 4.141587 2.185204 5.550867 3.907181 1.098136 3.443989 2.175031 5.510693 4.919894 5.941222 4.621189 4.667235 2.405721 5.220907 5.840373 6.544379 5.005573 0.000000 5.346458 4.745987 5.939339 3.460834 6.270899 3.946990 5.345493 2.183979 3.444490 1.094913 2.187008 4.799062 5.991405 6.868664 6.640982 7.210647 5.887806 5.658830 4.859327 6.333848 2.511408 4.350973 0.000000 4.614391 5.472138 6.188270 3.942248 5.941704 3.451375 6.201036 3.433805 2.168491 2.183334 1.096333 5.916849 6.185975 7.260852 6.371933 6.691969 4.716209 6.132158 6.055464 7.280258 4.344460 2.494848 2.524635 0.000000 C10H13N 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 0 134.1137 AuxInfo=1/0/N:7,10,11,8,9,3,5,2,4,6,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:24NCCC3CC3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s4;s6;s8;s9s10;s2;s3;s3;s5;s5;s1;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9153290 0.9753589 0.7125253 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= 4278 NPrTT= 21591 LenC2= 4152 LenP2D= 14908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.800839772969 -442.870780154106 -0.069940381137 -443.003464389207 -0.132684235101 -443.001460755987 0.002003633220 -443.011688418794 -0.010227662806 -443.012036519371 -0.000348100577 -443.012049417529 -0.000012898158 -443.012052657587 -0.000003240059 -443.012106120077 -0.000053462490 -443.012106121803 -0.000000001726 -443.012106282102 -0.000000160298 -443.012106331938 -0.000000049836 -443.012106341182 -0.000000009243 -443.012106341417 -0.000000000235 -443.012106341423 -0.000000000006 -443.012106341437 -0.000000000014 -443.012106341 16 4.406116733474e+02 -2.227312384308e+03 7.443164352116e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760412. IVT= 76218 IEndB= 76218 NGot= 4160749568 MDV= 4117274765 LenX= 4117274765 LenY= 4117255828 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749188 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691277. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.12D-15 1.33D-09 XBig12= 2.70D+02 9.15D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.12D-15 1.33D-09 XBig12= 5.66D+01 1.17D+00. 72 vectors produced by pass 2 Test12= 5.12D-15 1.33D-09 XBig12= 2.69D-01 8.28D-02. 72 vectors produced by pass 3 Test12= 5.12D-15 1.33D-09 XBig12= 5.15D-05 6.93D-04. 36 vectors produced by pass 4 Test12= 5.12D-15 1.33D-09 XBig12= 8.39D-09 7.84D-06. 3 vectors produced by pass 5 Test12= 5.12D-15 1.33D-09 XBig12= 6.80D-13 6.86D-08. 2 vectors produced by pass 6 Test12= 5.12D-15 1.33D-09 XBig12= 5.45D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 329 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.214 5.512 118.024 -0.738 5.790 67.800 260.464 20.977 233.937 -2.034 20.949 108.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT606.500S 2017-06-16T18:50:37.000+02:00 -14.00149 -9.93314 -9.93068 -9.90371 -9.89515 -9.89137 -9.88923 -9.88681 -9.88603 -9.87980 -9.87978 -0.84931 -0.75165 -0.72700 -0.67153 -0.65082 -0.62661 -0.57119 -0.54758 -0.54100 -0.47680 -0.46631 -0.43503 -0.42105 -0.41290 -0.38369 -0.36840 -0.36381 -0.35528 -0.35355 -0.33315 -0.32636 -0.31568 -0.30134 -0.28386 -0.27438 -0.27100 -0.24662 -0.20271 -0.15317 -0.02063 -0.00250 0.06389 0.09210 0.09932 0.10706 0.11245 0.12055 0.12608 0.14383 0.14793 0.15419 0.16008 0.16787 0.17933 0.18074 0.18478 0.19129 0.21046 0.21777 0.22805 0.23862 0.24225 0.25654 0.26149 0.28261 0.29252 0.30055 0.31130 0.31262 0.32500 0.34148 0.35388 0.36406 0.37794 0.38684 0.38886 0.39703 0.40454 0.40827 0.41753 0.42388 0.44011 0.45136 0.45465 0.47144 0.49440 0.50458 0.51331 0.52738 0.55783 0.58507 0.61301 0.63561 0.64323 0.66827 0.67844 0.70344 0.75772 0.76386 0.84681 0.85834 0.89113 0.92790 0.93133 0.94977 0.98505 0.99506 1.02398 1.05754 1.07751 1.09817 1.10502 1.12322 1.13367 1.15074 1.17807 1.19302 1.21369 1.24433 1.32130 1.34278 1.38403 1.47102 1.52152 22.32762 22.52695 22.57041 22.60220 22.60511 22.65261 22.68221 22.69517 22.71348 22.80139 31.54206 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 N C C C C C C C C C C H H H H H H H H H H H H H -0.414263 -0.200877 -0.428312 0.377565 -0.421254 0.252285 -0.713476 -0.420710 -0.423396 -0.281327 -0.216172 0.222776 0.227850 0.197477 0.210325 0.213303 0.286192 0.223482 0.228617 0.207689 0.224721 0.209097 0.220443 0.217963 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.128070 0.021899 -0.002985 0.377565 0.002374 0.252285 -0.053687 -0.195989 -0.214299 -0.060884 0.001792 0.00000 7.80005634e-01 4.42127755e-01 7.40167878e-02 1.45213923e+02 5.51249254e+00 1.18024174e+02 -7.37577239e-01 5.79047067e+00 6.78003304e+01 -11.6771 -0.0009 -0.0004 -0.0004 6.9327 8.9964 65.7111 125.1308 193.0826 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.6664 125.1290 193.0773 226.4008 249.3567 306.9481 344.2253 366.0688 389.2336 468.1963 479.9474 499.9911 555.0343 589.8749 651.2604 705.3883 740.1258 747.4608 820.4074 839.0497 840.8608 894.3863 928.0189 958.8397 962.7703 979.7418 1003.4364 1034.0001 1069.4117 1115.9448 1123.5514 1128.4856 1168.2573 1192.2914 1197.5902 1232.3826 1256.5305 1293.7029 1302.5624 1324.3542 1347.5668 1352.1510 1383.2700 1387.7263 1429.5025 1456.6972 1468.7594 1473.6133 1485.4637 1493.2999 1514.9873 1591.5100 1622.0688 2920.5302 2972.3038 2976.7315 2996.8984 3023.3789 3056.5579 3068.6621 3079.9621 3103.8937 3107.3264 3133.2985 3159.2746 3575.1598 3.0331 3.4371 1.9030 1.4910 2.1765 2.7863 2.3169 1.7480 1.6415 4.4700 3.1711 3.6675 3.7862 4.4695 2.3401 4.1946 1.9003 1.8354 3.3670 1.6751 2.0211 2.2414 1.3770 1.3902 1.5204 2.1826 1.5440 2.3042 2.2706 2.0381 1.5987 1.8977 1.0680 1.5031 1.5514 1.3781 1.4928 2.1284 1.3174 1.5563 1.4238 1.3997 1.2330 4.0344 2.0965 1.0890 1.0627 1.1845 1.4796 1.5128 2.0392 5.8050 6.3459 1.0704 1.0372 1.0778 1.0664 1.0892 1.1037 1.0992 1.0993 1.0867 1.0889 1.0920 1.0997 1.0771 0.0077 0.0317 0.0418 0.0450 0.0797 0.1547 0.1618 0.1380 0.1465 0.5773 0.4304 0.5402 0.6872 0.9163 0.5848 1.2297 0.6133 0.6042 1.3352 0.6948 0.8420 1.0564 0.6987 0.7530 0.8304 1.2344 0.9160 1.4515 1.5299 1.4954 1.1891 1.4239 0.8588 1.2589 1.3109 1.2331 1.3886 2.0988 1.3169 1.6082 1.5234 1.5077 1.3900 4.5775 2.5242 1.3615 1.3507 1.5155 1.9236 1.9876 2.7576 8.6630 9.8374 5.3794 5.3986 5.6270 5.6431 5.8662 6.0754 6.0985 6.1439 6.1686 6.1945 6.3167 6.4670 8.1113 1.0092 5.0335 0.7903 0.2018 6.1527 0.5603 21.4663 54.6272 36.2568 2.7954 4.2470 2.5247 0.1782 1.1634 0.3507 1.2225 34.8709 65.9203 11.7229 0.3203 3.1373 0.1058 2.0197 0.5431 0.5211 4.5537 3.3467 5.5758 24.8661 1.1160 10.8852 2.9803 2.8076 4.6311 10.4415 6.1782 2.3282 34.8349 1.3581 12.5355 32.4695 36.5872 13.6857 18.3037 5.0877 15.2543 12.7610 10.7214 12.5530 28.5616 117.4730 9.0417 100.1163 102.9553 41.3883 12.8346 41.7521 72.5929 39.3494 56.4121 27.9203 27.4315 3.9594 31.6279 30.5936 21.3344 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.07 0.15 -0.01 -0.02 0.04 -0.07 -0.04 -0.11 -0.01 -0.03 -0.01 0.04 -0.01 -0.14 0.02 -0.04 0.08 0.01 0.18 0.14 -0.03 0.00 -0.13 0.02 -0.03 0.10 -0.02 0.02 -0.13 0.01 0.00 0.00 0.01 -0.13 0.15 -0.19 -0.09 -0.10 -0.06 -0.03 -0.22 0.27 0.06 -0.21 -0.08 0.01 -0.30 0.04 -0.07 0.16 -0.09 0.28 0.06 0.08 0.15 0.21 0.06 0.26 0.23 -0.04 0.02 -0.21 0.04 -0.04 0.18 -0.04 0.05 -0.22 0.01 0.01 0.01 0.00 -0.03 0.17 -0.01 -0.01 0.03 -0.10 0.03 -0.07 -0.01 -0.02 0.15 -0.01 -0.01 0.00 -0.01 -0.01 0.07 0.20 -0.05 -0.08 -0.02 -0.01 0.15 -0.02 0.04 -0.14 -0.03 0.03 -0.01 -0.03 0.06 -0.20 -0.10 0.02 0.00 -0.26 0.06 -0.02 -0.09 0.05 -0.23 0.11 -0.05 -0.05 -0.05 0.01 -0.03 0.00 0.00 0.05 0.36 -0.08 -0.06 0.26 -0.06 0.01 0.18 -0.06 -0.28 -0.02 -0.03 0.23 -0.02 0.07 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