Gaussian 09 GINC-KIMIK2124 CBGUSER 000051009 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:7,14,12,13,9,10,6,5,11,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30OONNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s1;s8;s8;s2;s9s11;s10s11;s2;s5;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30321.inp" -scrdir="/scratch/" chk=000051009.chk nprocshared=8 mem=31GB #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 000051009 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 6 8 11 14 4 5 21 26 27 6 7 15 16 17 18 19 20 9 10 12 22 13 23 12 13 24 25 28 29 30 1.4224 1.37 1.361 1.4268 1.4259 1.4619 1.0196 1.0192 1.0197 1.5291 1.529 1.0993 1.099 1.0976 1.0956 1.0953 1.0963 1.3905 1.3904 1.3948 1.0857 1.3949 1.0863 1.3947 1.3949 1.0848 1.0866 1.0949 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 4 4 5 3 3 26 3 3 3 6 6 7 1 1 1 5 5 16 5 5 5 18 18 19 1 1 9 8 8 12 8 8 13 2 2 12 9 9 11 10 10 11 2 2 2 28 28 29 1 2 3 3 3 4 4 4 5 5 5 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 14 14 14 8 14 5 21 21 26 27 27 6 7 15 7 15 15 5 16 17 16 17 17 18 19 20 19 20 20 9 10 10 12 22 22 13 23 23 12 13 13 11 24 24 11 25 25 28 29 30 29 30 30 116.7736 117.0729 108.1157 109.1548 109.9763 108.8204 109.5271 105.8469 109.2454 110.0772 110.3776 111.8142 107.5582 107.7292 109.6916 111.0278 108.9383 107.8023 110.2878 109.0857 110.8478 112.5785 111.357 106.3201 107.3691 108.096 119.6623 119.6942 120.6435 119.6812 122.6126 117.6837 119.6692 120.5519 119.779 120.0195 119.9755 120.0049 120.0014 116.1926 123.8047 119.9998 119.6649 120.3353 107.17 111.5506 111.5589 106.9752 106.9635 112.2682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 14 14 11 11 11 5 5 21 21 4 4 4 21 21 21 3 3 3 7 7 7 15 15 15 3 3 3 6 6 6 15 15 15 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 2 2 13 13 2 2 12 12 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 6 6 8 8 11 11 14 14 14 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 5 16 17 9 10 12 13 28 29 30 26 27 26 27 6 7 15 6 7 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 12 22 12 22 13 23 13 23 11 24 11 24 11 25 11 25 9 24 9 24 10 25 10 25 151.9627 32.9195 -87.2303 29.9997 -149.9933 0.0065 -179.9186 -179.9307 63.2892 -63.16 175.7152 -69.0092 -64.6708 50.6047 175.8417 -61.0199 57.7719 56.7468 179.8852 -61.3229 -178.0655 -57.055 61.9472 59.8351 -179.1544 -60.1522 -58.2435 62.767 -178.2308 -176.7504 64.3026 -57.2845 -55.1291 -174.0761 64.3367 62.8473 -56.0997 -177.6868 -179.9746 1.7896 0.0184 -178.2174 179.9833 -0.0041 -0.0097 -179.997 -0.0235 -179.6334 178.2984 -1.3115 0.0061 179.9743 179.9935 -0.0382 -179.9051 -0.3263 0.02 179.5988 179.9138 -0.0542 -0.0113 -179.9793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 5997 LenP2D= 19861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.94D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00367 0.00507 0.00891 0.00978 0.01335 0.01792 0.02156 0.02158 0.02159 0.02168 0.02173 0.02183 0.02189 0.02194 0.02198 0.02229 0.02552 0.02849 0.04423 0.04736 0.05463 0.05597 0.05696 0.05737 0.05996 0.09945 0.10683 0.11042 0.13069 0.13657 0.14868 0.15299 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16009 0.16011 0.16060 0.16252 0.17010 0.17636 0.21747 0.22004 0.22943 0.23112 0.23935 0.24332 0.25001 0.25948 0.29167 0.29494 0.30964 0.33658 0.33782 0.33931 0.34072 0.34150 0.34203 0.34208 0.34212 0.34330 0.35214 0.35250 0.35332 0.35588 0.38114 0.38547 0.41637 0.42382 0.42783 0.43621 0.44278 0.44537 0.45341 0.46410 0.46536 0.47086 0.48777 0.51745 0.54840 RFO step: Lambda=-8.00031424D-07. 1 2 3 0.00160917 0.00000261 0.00000000 0.00001672 0.00001657 0.00001657 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 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 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 2.77493 2.66004 2.66239 2.76320 2.68043 2.82096 1.95522 1.92528 1.93951 2.90669 2.90095 2.11132 2.10450 2.09494 2.08599 2.08323 2.08934 2.67013 2.68276 2.67969 2.06733 2.65019 2.06776 2.67003 2.68324 2.06767 2.06756 2.07902 2.09412 2.09420 2.04963 2.04429 2.00100 1.97757 1.94040 1.99291 2.06923 2.02990 1.85286 1.93652 1.95202 1.95283 1.87306 1.89605 1.86652 1.90874 1.93083 1.93597 1.92239 1.89947 1.92122 1.91611 1.92227 1.91118 1.90314 1.88956 2.17978 2.01326 2.09015 2.09482 2.11451 2.07385 2.09864 2.07155 2.11299 2.18151 2.01093 2.09074 2.09435 2.07348 2.11536 2.09767 2.11424 2.07127 1.83685 1.94479 1.94461 1.91291 1.91302 1.91030 -3.11769 1.06791 -1.02402 -0.00076 -3.14053 0.00317 -3.13886 3.14080 1.06879 -1.07035 2.35378 -1.43545 -1.67647 0.81749 3.13148 -1.02629 1.09386 0.86017 2.98558 -1.17745 -2.91870 -0.83864 1.26541 1.24953 -2.95359 -0.84954 -0.82878 1.25128 -2.92785 -3.13314 1.04496 -1.03409 -1.06730 3.11080 1.03174 0.99738 -1.10771 3.09642 -3.13967 0.00504 0.00002 -3.13845 3.13954 -0.00270 -0.00032 3.14062 0.00059 -3.14022 3.13914 -0.00167 0.00001 3.14133 -3.14091 0.00041 3.14024 -0.00216 -0.00090 3.13989 -3.14058 0.00128 0.00060 -3.14073 -0.00023 0.00000 -0.00010 -0.00009 0.00020 -0.00018 0.00007 -0.00005 -0.00009 0.00017 -0.00004 0.00004 0.00003 0.00005 -0.00005 0.00001 0.00004 0.00004 -0.00006 -0.00017 0.00003 0.00002 0.00000 0.00008 -0.00001 0.00002 0.00001 -0.00003 0.00005 0.00005 -0.00005 -0.00001 -0.00010 0.00007 0.00000 -0.00005 -0.00004 0.00008 0.00004 -0.00004 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00007 0.00005 -0.00004 0.00004 0.00006 -0.00003 -0.00011 0.00007 0.00004 0.00001 -0.00010 0.00009 -0.00004 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00010 -0.00008 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00001 0.00002 -0.00009 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00005 -0.00003 0.00000 -0.00006 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00003 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 0.00003 -0.00008 -0.00016 -0.00006 -0.00029 0.00050 -0.00023 0.00001 0.00035 -0.00009 0.00023 0.00013 0.00021 0.00000 -0.00005 0.00004 0.00008 -0.00005 -0.00026 0.00011 0.00000 0.00003 0.00017 0.00005 0.00006 0.00004 -0.00010 0.00020 0.00020 -0.00007 -0.00010 -0.00025 0.00018 0.00010 -0.00014 -0.00001 0.00106 -0.00030 0.00029 0.00015 -0.00022 -0.00033 0.00037 -0.00017 0.00024 0.00014 -0.00004 -0.00001 -0.00015 -0.00007 0.00004 -0.00052 0.00072 0.00036 -0.00054 -0.00018 0.00007 0.00010 0.00003 -0.00050 0.00047 -0.00012 0.00015 -0.00003 0.00013 -0.00013 0.00000 -0.00005 0.00055 -0.00049 0.00004 -0.00006 0.00002 -0.00017 0.00007 0.00022 0.00028 0.00032 -0.00068 0.00077 0.00079 0.00073 -0.00019 -0.00070 -0.00025 -0.00024 0.00031 0.00004 0.00071 -0.00289 -0.00173 -0.00288 -0.00172 -0.00007 -0.00036 0.00042 -0.00013 -0.00041 0.00036 0.00003 0.00018 -0.00004 -0.00001 0.00014 -0.00008 -0.00013 0.00003 -0.00019 0.00259 0.00172 0.00266 0.00227 0.00140 0.00234 0.00196 0.00110 0.00204 -0.00040 -0.00014 0.00015 0.00041 0.00040 0.00029 -0.00008 -0.00019 -0.00014 0.00011 -0.00039 -0.00014 0.00000 -0.00001 0.00011 0.00010 0.00005 -0.00020 0.00005 -0.00020 0.00002 0.00003 0.00002 0.00003 -0.00050 0.00001 -0.00022 -0.00023 0.00052 -0.00028 -0.00026 0.00003 -0.00032 0.00046 -0.00005 -0.00003 0.00006 0.00000 -0.00018 0.00005 0.00012 0.00014 -0.00013 -0.00022 -0.00002 0.00015 -0.00002 0.00013 -0.00008 0.00003 -0.00001 0.00002 0.00003 0.00001 0.00016 0.00026 0.00000 -0.00011 -0.00032 0.00009 -0.00003 0.00009 0.00061 -0.00041 -0.00002 -0.00016 0.00006 -0.00005 0.00040 0.00002 0.00027 -0.00010 -0.00024 -0.00033 -0.00035 0.00044 -0.00005 -0.00007 0.00014 -0.00011 -0.00034 0.00031 0.00003 0.00004 -0.00030 0.00026 -0.00007 0.00016 -0.00009 -0.00027 0.00027 0.00000 -0.00003 0.00027 -0.00024 0.00002 -0.00004 0.00002 0.00043 0.00015 -0.00008 -0.00008 -0.00008 -0.00032 0.00013 0.00002 0.00024 -0.00120 -0.00040 -0.00083 -0.00080 0.00053 0.00029 0.00065 -0.00116 -0.00089 -0.00173 -0.00146 0.00032 0.00027 -0.00010 0.00078 0.00073 0.00036 -0.00047 -0.00027 -0.00090 -0.00026 -0.00006 -0.00070 -0.00014 0.00006 -0.00058 0.00108 0.00110 0.00100 0.00146 0.00149 0.00138 0.00140 0.00143 0.00133 0.00077 0.00034 -0.00007 -0.00050 -0.00069 -0.00045 0.00008 0.00031 0.00011 -0.00022 0.00052 0.00020 -0.00012 0.00007 -0.00036 -0.00018 -0.00012 0.00021 -0.00015 0.00018 0.00013 -0.00005 0.00016 -0.00002 -0.00086 0.00005 -0.00029 -0.00039 0.00046 -0.00057 0.00025 -0.00019 -0.00032 0.00081 -0.00014 0.00021 0.00018 0.00020 -0.00017 0.00000 0.00016 0.00022 -0.00018 -0.00049 0.00009 0.00015 0.00001 0.00030 -0.00003 0.00009 0.00003 -0.00008 0.00024 0.00021 0.00008 0.00016 -0.00027 0.00004 -0.00024 -0.00015 -0.00014 0.00103 0.00031 -0.00012 0.00013 -0.00038 -0.00027 0.00032 0.00023 0.00025 0.00041 -0.00015 -0.00025 -0.00047 -0.00042 0.00049 -0.00057 0.00065 0.00051 -0.00065 -0.00051 0.00038 0.00013 0.00007 -0.00080 0.00073 -0.00019 0.00031 -0.00012 -0.00014 0.00014 0.00001 -0.00008 0.00081 -0.00073 0.00006 -0.00010 0.00004 0.00027 0.00022 0.00014 0.00020 0.00024 -0.00100 0.00090 0.00080 0.00098 -0.00139 -0.00110 -0.00108 -0.00104 0.00084 0.00033 0.00136 -0.00409 -0.00259 -0.00464 -0.00314 0.00025 -0.00008 0.00032 0.00065 0.00032 0.00072 -0.00044 -0.00009 -0.00094 -0.00028 0.00008 -0.00077 -0.00027 0.00009 -0.00077 0.00366 0.00282 0.00366 0.00373 0.00288 0.00373 0.00337 0.00253 0.00337 0.00038 0.00021 0.00008 -0.00009 -0.00028 -0.00015 -0.00001 0.00012 -0.00003 -0.00011 0.00014 0.00006 -0.00013 0.00005 -0.00025 -0.00007 -0.00007 0.00001 -0.00011 -0.00002 0.00015 -0.00003 0.00018 0.00001 2.77407 2.66008 2.66210 2.76281 2.68089 2.82039 1.95546 1.92509 1.93919 2.90750 2.90081 2.11153 2.10469 2.09515 2.08582 2.08323 2.08950 2.67036 2.68259 2.67920 2.06742 2.65034 2.06777 2.67033 2.68322 2.06776 2.06759 2.07894 2.09436 2.09441 2.04971 2.04445 2.00073 1.97762 1.94016 1.99276 2.06910 2.03093 1.85317 1.93640 1.95215 1.95246 1.87279 1.89636 1.86675 1.90899 1.93124 1.93582 1.92215 1.89899 1.92080 1.91660 1.92171 1.91183 1.90365 1.88891 2.17927 2.01364 2.09027 2.09490 2.11370 2.07458 2.09845 2.07186 2.11287 2.18137 2.01107 2.09075 2.09426 2.07429 2.11463 2.09773 2.11414 2.07131 1.83711 1.94501 1.94476 1.91311 1.91326 1.90930 -3.11679 1.06872 -1.02304 -0.00215 3.14156 0.00210 -3.13991 -3.14155 1.06912 -1.06899 2.34969 -1.43804 -1.68111 0.81435 3.13173 -1.02638 1.09418 0.86082 2.98590 -1.17673 -2.91914 -0.83872 1.26447 1.24926 -2.95351 -0.85032 -0.82905 1.25137 -2.92862 -3.12948 1.04778 -1.03043 -1.06357 3.11368 1.03547 1.00075 -1.10519 3.09979 -3.13929 0.00525 0.00011 -3.13854 3.13927 -0.00285 -0.00033 3.14074 0.00056 -3.14033 3.13928 -0.00161 -0.00012 3.14139 -3.14117 0.00033 3.14016 -0.00215 -0.00100 3.13987 -3.14042 0.00126 0.00078 -3.14072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000052 0.008093 0.001609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.076341e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 6 8 11 14 4 5 21 26 27 6 7 15 16 17 18 19 20 9 10 12 22 13 23 12 13 24 25 28 29 30 1.4684 1.4076 1.4089 1.4622 1.4184 1.4928 1.0347 1.0188 1.0263 1.5382 1.5351 1.1173 1.1137 1.1086 1.1039 1.1024 1.1056 1.413 1.4197 1.418 1.094 1.4024 1.0942 1.4129 1.4199 1.0942 1.0941 1.1002 1.1082 1.1082 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 6 11 4 4 5 3 3 26 3 3 3 6 6 7 1 1 1 5 5 16 5 5 5 18 18 19 1 1 9 8 8 12 8 8 13 2 2 12 9 9 11 10 10 11 2 2 2 28 28 29 1 2 3 3 3 4 4 4 5 5 5 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 14 14 14 8 14 5 21 21 26 27 27 6 7 15 7 15 15 5 16 17 16 17 17 18 19 20 19 20 20 9 10 10 12 22 22 13 23 23 12 13 13 11 24 24 11 25 25 28 29 30 29 30 30 117.435 117.1294 114.6486 113.3066 111.1769 114.1853 118.5582 116.3047 106.1611 110.9546 111.8424 111.8891 107.3183 108.6354 106.9436 109.3628 110.6283 110.9227 110.145 108.8314 110.0776 109.785 110.1382 109.5027 109.0419 108.2638 124.8923 115.3511 119.7565 120.0245 121.1523 118.8229 120.2432 118.6912 121.0655 124.9915 115.2176 119.7909 119.9972 118.8017 121.2011 120.1876 121.1371 118.6752 105.2437 111.4284 111.4182 109.6019 109.6077 109.452 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 8 8 8 6 6 14 14 11 11 11 5 5 21 21 4 4 4 21 21 21 3 3 3 7 7 7 15 15 15 3 3 3 6 6 6 15 15 15 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 2 2 13 13 2 2 12 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 6 6 8 8 11 11 14 14 14 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 5 16 17 9 10 12 13 28 29 30 26 27 26 27 6 7 15 6 7 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 12 22 12 22 13 23 13 23 11 24 11 24 11 25 11 25 9 24 9 24 10 25 10 -178.6304 61.187 -58.6719 -0.0436 180.0611 0.1817 -179.8436 -180.0456 61.2371 -61.3266 134.8614 -82.2451 -96.0546 46.8389 179.4206 -58.8023 62.6735 49.2842 171.0612 -67.4629 -167.229 -48.0504 72.5028 71.5929 -169.2285 -48.6753 -47.4855 71.6931 -167.7537 -179.5156 59.8716 -59.2492 -61.1518 178.2355 59.1146 57.1455 -63.4672 177.4119 -179.8897 0.2888 0.0014 -179.8201 179.8825 -0.1547 -0.0186 179.9442 0.0337 -179.9214 179.8593 -0.0958 0.0007 179.9851 -179.9612 0.0232 179.9222 -0.1237 -0.0514 179.9026 -179.9418 0.0734 0.0343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:7,14,12,13,9,10,6,5,11,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30OONNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s1;s8;s8;s2;s9s11;s10s11;s2;s5;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.511674 0.000000 3.687054 8.546510 0.000000 4.749253 9.773137 1.425855 0.000000 2.413924 7.637639 1.461910 2.338059 0.000000 1.422362 6.281976 2.439063 3.691585 1.529113 0.000000 2.921740 8.430307 2.451449 2.813989 1.528979 2.532497 0.000000 1.369986 4.141688 4.764146 5.917412 3.633718 2.378139 4.290217 0.000000 2.386553 3.658455 5.081747 6.398180 4.263872 2.774633 5.084493 1.390450 0.000000 2.386926 3.658437 5.871089 6.882535 4.625305 3.607659 5.160611 1.390436 2.416088 0.000000 4.150636 1.361039 7.260039 8.475977 6.302012 4.956468 7.069573 2.780650 2.415756 2.416086 0.000000 3.658304 2.386833 6.392540 7.706834 5.609435 4.143883 6.455732 2.408177 1.394756 2.789837 1.394699 0.000000 3.658623 2.386494 7.036461 8.113589 5.888983 4.742264 6.515973 2.408177 2.789668 1.394941 1.394918 2.415939 0.000000 6.290896 1.426821 9.007053 10.312913 8.273683 6.833726 9.145947 4.956931 4.103424 4.793362 2.378215 2.708910 3.670738 0.000000 2.624900 7.588142 2.112999 2.577603 1.099281 2.135600 2.137721 3.716808 4.536358 4.445543 6.277665 5.779551 5.708720 8.343036 0.000000 2.086285 5.939456 2.633874 3.928084 2.138557 1.098959 3.464216 2.522964 2.592278 3.712830 4.689047 3.813512 4.648522 6.389740 2.452593 0.000000 2.059395 6.553877 2.710692 4.039029 2.169494 1.097570 2.785659 2.861904 2.902934 4.204139 5.267246 4.268831 5.241269 6.947716 3.055915 1.789181 0.000000 2.569645 7.987299 3.406031 3.820673 2.174988 2.754519 1.095640 3.891662 4.885762 4.556107 6.635214 6.192333 5.935813 8.819904 2.499032 3.761034 3.088153 0.000000 3.890659 9.384248 2.777244 2.551016 2.196237 3.497609 1.095302 5.252582 6.109621 6.009997 8.025315 7.468704 7.387580 10.144629 2.481091 4.311740 3.818217 1.753440 0.000000 3.364119 8.744426 2.705112 3.191254 2.181845 2.834516 1.096273 4.673031 5.260961 5.685258 7.397941 6.645633 6.986419 9.344375 3.065318 3.812680 2.643793 1.766175 1.774101 0.000000 3.923323 8.254192 1.019628 2.006683 2.048242 2.615549 3.344501 4.777803 4.930006 5.879866 7.032197 6.135661 6.922125 8.635633 2.416983 2.365255 2.986587 4.191466 3.708345 3.647813 0.000000 2.668085 4.513167 4.610306 6.003625 4.045729 2.529393 4.901559 2.176987 1.085686 3.414632 3.383272 2.128635 3.874455 4.694297 4.535881 2.317059 2.324815 4.903924 5.946539 4.902448 4.443780 0.000000 2.633611 4.535146 6.019748 6.852099 4.660470 3.954380 5.002740 2.156141 3.402062 1.086308 3.399019 3.876139 2.152004 5.766823 4.323770 4.210374 4.659011 4.261088 5.720397 5.654206 6.134362 4.320227 0.000000 4.496443 2.693470 6.838468 8.207772 6.240452 4.741978 7.140835 3.364969 2.111372 3.872925 2.192166 1.084824 3.423002 2.408467 6.508039 4.312471 4.696296 6.982663 8.173415 7.220856 6.505311 2.378120 4.959141 0.000000 4.534631 2.634788 7.931256 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5.005306 4.032725 5.013622 2.718850 2.718951 4.032828 1.095262 8.498270 6.459392 6.742324 8.737410 10.103736 9.135458 8.709390 4.482632 6.020022 2.226599 4.529979 10.949905 10.501710 1.760282 0.000000 6.280009 2.093822 8.625340 9.927930 8.033687 6.623438 9.051768 5.005192 4.031821 5.014023 2.718088 2.717167 4.033111 1.095320 8.089943 6.025272 6.766581 8.845011 10.027879 9.267162 8.147427 4.492889 6.020741 2.228426 4.530847 10.466151 9.934421 1.760196 1.818937 0.000000 2.1699090 0.2337949 0.2205744 -9.94928 -9.94540 -9.94375 -9.92348 -9.89852 -9.89814 -9.89756 -9.89716 -9.85745 -0.98734 -0.98190 -0.90318 -0.78183 -0.74434 -0.69234 -0.68614 -0.65686 -0.63209 -0.61205 -0.56178 -0.53506 -0.51591 -0.49523 -0.47269 -0.46761 -0.45037 -0.43808 -0.43339 -0.42286 -0.40320 -0.39531 -0.38559 -0.37345 -0.36044 -0.35574 -0.34438 -0.32985 -0.31972 -0.30596 -0.29949 -0.29018 -0.27473 -0.26675 -0.23781 -0.22686 -0.21399 -0.17290 -0.16980 -0.03474 -0.00663 0.05147 0.05700 0.06172 0.08816 0.09508 0.10291 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7.109091 8.522188 6.490542 4.954284 7.167859 3.434529 2.168647 3.921128 2.189814 1.094165 3.451267 2.590191 6.890975 4.723552 4.698266 6.999159 8.249177 7.026430 6.826642 2.472593 5.015055 0.000000 4.567971 2.564556 8.235743 9.404958 6.974321 5.874432 7.279157 3.446420 3.921268 2.179604 2.168898 3.432949 1.094104 4.023035 6.863724 6.109237 6.115745 6.533250 8.218578 7.582627 8.242322 5.014987 2.532801 4.346333 0.000000 5.623755 10.932408 2.057672 1.018817 3.244573 4.413490 3.511432 6.851048 7.199971 8.012121 9.543045 8.598957 9.276688 11.474615 3.746196 4.623059 4.556952 4.590313 3.126142 3.575841 2.644590 6.566556 8.022275 9.036534 10.190056 0.000000 5.241922 10.690732 2.111207 1.026343 2.955097 4.267736 3.608248 6.541529 7.089416 7.563495 9.294357 8.490786 8.877001 11.359335 2.906140 4.345663 4.815832 4.500038 3.178036 4.149653 2.432856 6.615335 7.443870 9.045974 9.716375 1.737274 0.000000 7.523723 2.048024 10.579365 11.963337 9.735847 8.258972 10.259135 6.117279 5.375284 5.720302 3.330420 3.963347 4.436559 1.100170 9.946273 8.124330 8.110441 9.814734 11.338201 10.203811 10.331693 6.046640 6.614871 3.683853 4.495134 12.559557 12.417840 0.000000 6.540803 2.133095 9.335182 10.732719 8.582777 7.079815 9.037183 5.186358 4.229519 5.124565 2.772953 2.875472 4.092669 1.108161 8.961678 7.006850 6.749745 8.688852 10.136466 8.840791 9.141619 4.738721 6.132233 2.383903 4.519305 11.237126 11.288876 1.804553 0.000000 6.540321 2.133002 9.277770 10.677652 8.588415 7.078098 9.312295 5.186570 4.228517 5.125990 2.773457 2.874278 4.094487 1.108203 8.810041 6.762830 6.981220 9.020347 10.381686 9.277251 8.912948 4.737930 6.134364 2.381700 4.522097 11.262448 11.098411 1.804652 1.809439 0.000000 2.3805131 0.2173009 0.2049949 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 5944 LenP2D= 19571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.24D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -649.431363321609 -649.516047254706 -0.084683933096 -649.670936130239 -0.154888875533 -649.673170437362 -0.002234307123 -649.675773338821 -0.002602901459 -649.676000298642 -0.000226959821 -649.676009584708 -0.000009286066 -649.676011605496 -0.000002020788 -649.675893973753 0.000117631743 -649.675894189485 -0.000000215732 -649.675894156518 0.000000032968 -649.675894211483 -0.000000054965 -649.675894213439 -0.000000001956 -649.675894213529 -0.000000000090 -649.675894213535 -0.000000000007 -649.675894214 15 6.475725125122e+02 -3.265191877444e+03 1.093528691234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 4160749568 MDV= 4049954918 LenX= 4049954918 LenY= 4049924893 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02938568e-01 1.39346137e+00 -8.35909865e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015541197 -0.031890545 -0.007632616 0.030210659 -0.018695553 -0.013616942 0.003975339 0.006497101 0.011802944 -0.017952547 0.005320746 -0.005441814 0.001414826 -0.014165089 0.017236717 -0.017359051 0.014850621 0.003147655 0.000787976 -0.009352000 0.003520764 -0.002562694 0.009543285 0.004509382 0.008854462 0.011407466 0.003655686 0.004166570 -0.013299819 -0.004476330 -0.008428871 0.011911979 0.006257011 -0.012757704 0.010843581 0.006829394 0.003159775 -0.013340328 -0.004622305 0.017709784 0.006783758 -0.000717180 0.004069728 -0.007330456 -0.011918671 0.006432671 0.006442846 -0.003909805 -0.004193383 0.006249669 0.005295021 0.007168397 -0.002808045 -0.000236381 -0.004776179 0.003613363 -0.002839290 -0.001380830 0.005019426 0.003796793 0.013253835 0.012967587 -0.005609839 -0.005525012 0.001915434 0.001682583 -0.004156888 -0.003681311 -0.000839285 0.005984072 0.002939492 0.000040976 0.004853621 -0.002251309 -0.001947393 -0.010127450 0.005402942 0.009716468 -0.001710622 -0.013206262 -0.018076809 0.004696689 -0.003887220 -0.002446899 -0.004337408 0.004595562 0.007202684 -0.005928567 0.007603080 -0.000362518 0.031890545 0.009542726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -649.701083353975 -649.701120943257 -0.000037589282 -649.701119229291 0.000001713966 -649.701121591632 -0.000002362342 -649.701121608042 -0.000000016410 -649.701121625553 -0.000000017511 -649.701121626429 -0.000000000876 -649.701121626460 -0.000000000031 -649.701121626448 0.000000000012 -649.701121626 9 6.465225938522e+02 -3.227488140794e+03 1.075517582925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 4160749568 MDV= 4049954918 LenX= 4049954918 LenY= 4049924893 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -18.784868 -18.782857 -14.008438 -13.995506 -9.954874 -9.954269 -9.947787 -9.946612 -9.925064 -9.905130 -9.904427 -9.900399 -9.900028 -9.865382 -0.960000 -0.959165 -0.874782 -0.770421 -0.733656 -0.681047 -0.677870 -0.647326 -0.627017 -0.607834 -0.554089 -0.526287 -0.510313 -0.484781 -0.464035 -0.460009 -0.446170 -0.429824 -0.420648 -0.407258 -0.402605 -0.397744 -0.381397 -0.372571 -0.361012 -0.348363 -0.338597 -0.323145 -0.317037 -0.307608 -0.298986 -0.289684 -0.278550 -0.270228 -0.239043 -0.222788 -0.185428 -0.180333 -0.169718 -0.035099 -0.010509 0.045167 0.050167 0.065253 0.080652 0.092485 0.098221 0.112514 0.120369 0.124467 0.132001 0.151815 0.152985 0.154135 0.157178 0.164505 0.169081 0.171614 0.174621 0.185414 0.189855 0.197368 0.203597 0.214873 0.221682 0.226101 0.234863 0.245004 0.247621 0.278474 0.287982 0.295475 0.300719 0.303879 0.309997 0.313767 0.335724 0.344599 0.354585 0.362673 0.367142 0.374911 0.392304 0.397714 0.401537 0.407858 0.422264 0.426013 0.429430 0.439771 0.441542 0.448448 0.463972 0.476821 0.484983 0.492586 0.515604 0.527948 0.544059 0.564262 0.594119 0.624575 0.637065 0.648148 0.655805 0.668802 0.720912 0.739583 0.760411 0.783989 0.788799 0.839094 0.852851 0.866407 0.887308 0.917704 0.923238 0.930953 0.944794 0.963509 0.973960 0.999652 1.011438 1.033034 1.042148 1.046369 1.057426 1.076518 1.101836 1.113028 1.126388 1.143081 1.184691 1.212270 1.226791 1.246274 1.279941 1.308517 1.322602 1.366211 1.475814 1.518587 1.758674 1.849156 22.278686 22.500690 22.517047 22.534110 22.577525 22.627816 22.631832 22.666469 22.714735 22.782185 31.410688 31.487156 41.553669 41.588421 29.116640 29.116094 22.051029 22.051340 15.957093 15.956970 15.958050 15.958402 15.959214 15.954998 15.954577 15.954527 15.955114 15.956372 2.523583 2.532113 1.919944 1.577389 1.680019 1.709009 1.686472 1.742511 1.601284 1.641122 1.479007 1.685113 1.435848 1.296154 1.490331 1.605373 1.348679 1.363535 1.174205 1.150883 1.453202 1.290490 1.278241 1.325816 1.252949 1.689370 1.169293 1.485736 1.271900 1.244968 1.376088 1.445976 2.087421 1.953726 1.866853 1.219236 1.707639 1.708414 1.890983 1.382952 1.766611 2.072347 1.914776 1.217243 1.455543 1.320846 1.246533 1.840404 1.440034 1.112267 1.196521 1.436807 1.270887 1.576634 1.460043 1.376328 1.815257 1.197916 1.568642 2.055730 1.528752 1.465742 1.486055 1.032152 1.331959 1.425172 1.115824 1.572680 1.531100 1.495973 1.504666 1.987828 1.432382 1.727172 1.622732 1.464166 1.408054 1.854316 1.428936 1.560097 1.714903 1.460006 1.410864 2.076058 1.575235 1.874426 1.652210 1.934621 2.231704 2.294207 2.225093 2.344850 1.856149 2.119364 2.089148 1.967900 1.737750 2.216294 1.888818 2.299540 2.412915 2.817056 2.106577 2.479669 2.021908 1.963444 2.639723 2.421273 2.179625 2.766729 2.410629 2.871223 2.865902 2.950799 2.851744 2.781789 3.162234 3.009235 2.789938 2.795323 3.026610 2.803200 2.745603 2.914220 2.691287 2.902222 2.752227 2.688075 2.720627 2.635291 2.940607 2.654259 2.571989 2.804123 2.861468 3.290300 2.919658 2.877056 2.801627 2.918200 3.081768 3.332551 5.351766 5.426560 57.408875 57.410168 57.392238 57.405776 57.408097 57.394157 57.396603 57.380033 57.397131 57.382913 80.091080 80.053449 105.843472 105.839579 6.465225938522D+02 PT1112S 2017-05-16T07:52:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.256334 -0.239477 -0.290978 -0.513004 -0.078489 -0.342179 -0.697501 0.361276 -0.387992 -0.360761 0.339577 -0.385953 -0.329544 -0.562749 0.184431 0.193506 0.224520 0.228787 0.250492 0.216624 0.228632 0.253316 0.255961 0.248344 0.253510 0.273567 0.240430 0.249765 0.221926 0.220298 0.00000 -9.95427 -9.94779 -9.94661 -9.92506 -9.90513 -9.90443 -9.90040 -9.90003 -9.86538 -0.96000 -0.95916 -0.87478 -0.77042 -0.73366 -0.68105 -0.67787 -0.64733 -0.62702 -0.60783 -0.55409 -0.52629 -0.51031 -0.48478 -0.46404 -0.46001 -0.44617 -0.42982 -0.42065 -0.40726 -0.40260 -0.39774 -0.38140 -0.37257 -0.36101 -0.34836 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19.8226 73.1057 -18.6775 -10.7896 -0.4420 0.3392 14.8010 -4985.2392 -547.3717 -208.8548 -24.2682 186.9835 -27.3804 -5.9549 -51.7543 -17.3191 -993.9048 -963.1246 -131.8689 -5.0133 -18.4793 -13.7556 0 -649.7011216 9.428E-9 1.027E-4 6.1378551,-0.5485606,-5.5892944,1.1466049,7.2655772,0.3680282 C01 [X(C10H16N2O2)] -0.3367656 1.3018282 -0.30679 @ -0.000168206 0.000216039 0.000045003 -0.000066022 0.000089010 0.000055898 0.000229767 -0.000030539 0.000105948 -0.000340409 -0.000086794 -0.000120869 -0.000270508 0.000061441 0.000009910 0.000345093 -0.000233006 -0.000043675 0.000039460 -0.000107564 -0.000044963 0.000062559 -0.000130564 -0.000030024 0.000259474 0.000084291 0.000031750 -0.000091649 0.000025297 0.000014117 0.000147283 -0.000077655 -0.000045535 -0.000313126 0.000063332 0.000011709 0.000025862 0.000037128 0.000008999 0.000075955 -0.000215625 -0.000078030 0.000002870 -0.000005103 -0.000045589 -0.000003027 0.000047184 0.000000701 -0.000006088 0.000043028 0.000033589 0.000010251 0.000070009 -0.000035123 -0.000020521 0.000022246 0.000044032 -0.000054666 0.000058626 0.000012668 0.000068772 0.000009670 -0.000064174 -0.000087866 -0.000028558 -0.000011184 0.000018593 -0.000008247 -0.000005164 0.000086696 -0.000012468 -0.000000336 0.000001836 -0.000004894 -0.000001117 0.000081151 -0.000051037 0.000044629 0.000080423 0.000013501 0.000065853 -0.000026291 0.000007082 -0.000001996 -0.000038452 0.000073843 0.000023733 -0.000049215 0.000070326 0.000019242 180.11919999999992 AuxInfo=1/0/N:7,14,12,13,9,10,6,5,11,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30OONNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s1;s8;s8;s2;s9s11;s10s11;s2;s5;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000051009 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:7,14,12,13,9,10,6,5,11,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30OONNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s1;s8;s8;s2;s9s11;s10s11;s2;s5;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20971.inp" -scrdir="/scratch/" chk=000051009-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051009 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000367 0.000108 0.009712 0.003770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.124460e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.7468591245 172 400 172 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:7,14,12,13,9,10,6,5,11,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30OONNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s1;s8;s8;s2;s9s11;s10s11;s2;s5;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.637520 0.000000 3.691798 8.930453 0.000000 4.846564 10.270061 1.418424 0.000000 2.416339 7.949455 1.492790 2.450813 0.000000 1.468430 6.541736 2.423334 3.737130 1.538155 0.000000 3.030193 8.433722 2.494812 2.955845 1.535117 2.546195 0.000000 1.407632 4.236751 4.863983 6.124315 3.739211 2.458135 4.312490 0.000000 2.500682 3.776113 5.212967 6.591573 4.406769 2.896066 5.099074 1.412972 0.000000 2.389164 3.689432 6.067136 7.227226 4.795320 3.733052 5.176910 1.419658 2.450117 0.000000 4.235669 1.408877 7.540529 8.869911 6.540874 5.142603 7.050383 2.831439 2.451639 2.446533 0.000000 3.774529 2.502866 6.618404 8.004191 5.817596 4.313510 6.448328 2.452025 1.418031 2.827116 1.412916 0.000000 3.689749 2.388666 7.297811 8.522120 6.104310 4.903499 6.497004 2.446994 2.827338 1.402418 1.419912 2.450714 0.000000 6.532830 1.462224 9.500695 10.890971 8.691989 7.199780 9.247465 5.135111 4.306850 4.894727 2.449866 2.889483 3.724617 0.000000 2.523843 8.083702 2.172038 2.785701 1.117262 2.153446 2.168175 3.887226 4.763758 4.731168 6.687861 6.125967 6.087257 8.938510 0.000000 2.116812 6.519592 2.583151 3.945974 2.197632 1.113656 3.509025 2.753311 2.858670 4.070799 5.164199 4.211025 5.101849 7.053340 2.582347 0.000000 2.128920 6.511774 2.774168 4.093366 2.183903 1.108596 2.713987 2.752664 2.839162 4.078815 5.156613 4.193189 5.104629 7.037466 3.076441 1.807272 0.000000 2.719609 7.918167 3.449814 3.970115 2.176819 2.805662 1.103858 3.921193 4.915659 4.529198 6.569006 6.170441 5.854231 8.855111 2.482456 3.859787 3.031125 0.000000 3.999255 9.489073 2.744406 2.633338 2.171988 3.497383 1.102399 5.336747 6.165593 6.132176 8.103739 7.525932 7.484995 10.330543 2.519370 4.340847 3.736392 1.801751 0.000000 3.474493 8.486857 2.746239 3.296761 2.178921 2.791014 1.105631 4.561582 5.111135 5.531707 7.135631 6.418872 6.746501 9.180140 3.091855 3.757796 2.500418 1.799249 1.789318 0.000000 3.854532 8.763098 1.034655 2.060034 2.101154 2.553328 3.399048 4.871890 5.057752 6.124084 7.404735 6.415187 7.273884 9.250389 2.539279 2.246598 3.013014 4.245103 3.726345 3.657109 0.000000 2.792676 4.664546 4.641797 6.056193 4.120001 2.593433 4.919934 2.189200 1.093986 3.450278 3.434223 2.168732 3.921178 4.949168 4.649848 2.375786 2.338358 4.972515 5.963831 4.803321 4.410426 0.000000 2.566734 4.566851 6.174635 7.185079 4.782829 4.031745 5.015366 2.168933 3.432719 1.094211 3.445799 3.921165 2.178940 5.865322 4.540490 4.499602 4.515685 4.222982 5.854455 5.528010 6.333993 4.345699 0.000000 4.662445 2.796206 7.109091 8.522187 6.490542 4.954284 7.167859 3.434529 2.168647 3.921128 2.189814 1.094165 3.451267 2.590191 6.890974 4.723551 4.698266 6.999159 8.249177 7.026430 6.826642 2.472593 5.015055 0.000000 4.567972 2.564555 8.235744 9.404958 6.974321 5.874433 7.279157 3.446420 3.921269 2.179604 2.168898 3.432949 1.094104 4.023034 6.863724 6.109236 6.115745 6.533250 8.218579 7.582627 8.242322 5.014987 2.532801 4.346332 0.000000 5.623754 10.932408 2.057671 1.018817 3.244572 4.413490 3.511432 6.851048 7.199971 8.012121 9.543045 8.598957 9.276688 11.474614 3.746195 4.623059 4.556952 4.590312 3.126142 3.575841 2.644590 6.566556 8.022275 9.036533 10.190056 0.000000 5.241922 10.690732 2.111207 1.026343 2.955098 4.267736 3.608248 6.541530 7.089416 7.563496 9.294357 8.490786 8.877001 11.359334 2.906140 4.345664 4.815831 4.500038 3.178036 4.149653 2.432856 6.615334 7.443870 9.045973 9.716376 1.737274 0.000000 7.523723 2.048024 10.579365 11.963337 9.735847 8.258972 10.259134 6.117279 5.375284 5.720301 3.330419 3.963347 4.436558 1.100170 9.946273 8.124329 8.110441 9.814734 11.338201 10.203811 10.331692 6.046640 6.614870 3.683853 4.495134 12.559557 12.417840 0.000000 6.540803 2.133095 9.335182 10.732718 8.582776 7.079814 9.037182 5.186357 4.229518 5.124564 2.772952 2.875472 4.092669 1.108161 8.961677 7.006850 6.749745 8.688852 10.136466 8.840791 9.141618 4.738721 6.132233 2.383903 4.519304 11.237125 11.288876 1.804553 0.000000 6.540320 2.133001 9.277770 10.677652 8.588415 7.078098 9.312295 5.186569 4.228517 5.125989 2.773456 2.874278 4.094486 1.108203 8.810040 6.762829 6.981220 9.020347 10.381687 9.277251 8.912947 4.737931 6.134363 2.381700 4.522096 11.262448 11.098411 1.804653 1.809439 0.000000 C10H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:7,14,12,13,9,10,6,5,11,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:30OONNCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s5;s1;s8;s8;s2;s9s11;s10s11;s2;s5;s6;s6;s7;s7;s7;s3;s9;s10;s12;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3805137 0.2173009 0.2049949 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 5944 LenP2D= 19571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.24D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -649.473095868639 -649.550109960815 -0.077014092176 -649.695745678917 -0.145635718101 -649.697482498608 -0.001736819691 -649.700612406973 -0.003129908366 -649.701040455149 -0.000428048176 -649.701052526537 -0.000012071388 -649.701054513317 -0.000001986780 -649.701115206146 -0.000060692829 -649.701115377306 -0.000000171160 -649.701115332521 0.000000044785 -649.701115409002 -0.000000076481 -649.701115411522 -0.000000002520 -649.701115411591 -0.000000000069 -649.701115411604 -0.000000000013 -649.701115412 15 6.465226333601e+02 -3.227488234247e+03 1.075517626351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282498. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.78D-15 1.08D-09 XBig12= 2.99D+02 1.20D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.78D-15 1.08D-09 XBig12= 1.32D+02 2.59D+00. 90 vectors produced by pass 2 Test12= 6.78D-15 1.08D-09 XBig12= 5.33D-01 6.69D-02. 90 vectors produced by pass 3 Test12= 6.78D-15 1.08D-09 XBig12= 2.21D-04 1.60D-03. 49 vectors produced by pass 4 Test12= 6.78D-15 1.08D-09 XBig12= 2.00D-08 1.22D-05. 5 vectors produced by pass 5 Test12= 6.78D-15 1.08D-09 XBig12= 1.44D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 6.78D-15 1.08D-09 XBig12= 4.09D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 416 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.412 3.401 121.319 -2.145 -5.793 80.158 307.506 3.760 237.067 -3.359 -22.067 124.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1225.100S 2017-05-16T07:57:48.000+02:00 -18.78487 -18.78286 -14.00845 -13.99551 -9.95487 -9.95427 -9.94779 -9.94661 -9.92506 -9.90513 -9.90442 -9.90040 -9.90003 -9.86538 -0.96000 -0.95916 -0.87478 -0.77042 -0.73366 -0.68105 -0.67787 -0.64733 -0.62701 -0.60783 -0.55409 -0.52629 -0.51031 -0.48478 -0.46404 -0.46001 -0.44617 -0.42982 -0.42065 -0.40725 -0.40260 -0.39774 -0.38140 -0.37257 -0.36101 -0.34836 -0.33860 -0.32314 -0.31703 -0.30761 -0.29899 -0.28968 -0.27855 -0.27023 -0.23904 -0.22279 -0.18543 -0.18034 -0.16972 -0.03510 -0.01051 0.04517 0.05017 0.06525 0.08065 0.09248 0.09822 0.11251 0.12037 0.12446 0.13200 0.15182 0.15299 0.15414 0.15718 0.16451 0.16908 0.17162 0.17462 0.18541 0.18985 0.19737 0.20360 0.21488 0.22169 0.22610 0.23487 0.24501 0.24762 0.27851 0.28799 0.29548 0.30072 0.30389 0.31000 0.31379 0.33575 0.34461 0.35458 0.36269 0.36715 0.37491 0.39232 0.39773 0.40156 0.40786 0.42226 0.42603 0.42944 0.43978 0.44155 0.44845 0.46399 0.47682 0.48499 0.49260 0.51562 0.52795 0.54407 0.56427 0.59412 0.62459 0.63707 0.64817 0.65583 0.66881 0.72093 0.73958 0.76041 0.78400 0.78881 0.83909 0.85285 0.86641 0.88731 0.91771 0.92324 0.93095 0.94480 0.96350 0.97397 0.99966 1.01143 1.03303 1.04215 1.04640 1.05744 1.07652 1.10184 1.11303 1.12639 1.14308 1.18470 1.21228 1.22679 1.24628 1.27994 1.30852 1.32260 1.36621 1.47582 1.51860 1.75867 1.84916 22.27869 22.50069 22.51705 22.53411 22.57753 22.62782 22.63183 22.66647 22.71474 22.78219 31.41068 31.48715 41.55367 41.58842 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.273479 -0.270234 -0.320134 -0.588615 -0.041151 -0.320934 -0.684232 0.352349 -0.343779 -0.360147 0.312580 -0.354817 -0.326933 -0.536877 0.202390 0.187338 0.220236 0.224178 0.243944 0.205292 0.239465 0.247036 0.250788 0.236671 0.250547 0.301287 0.268500 0.243233 0.218114 0.217385 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 O O N N C C C C C C C C C C -0.273479 -0.270234 -0.080669 -0.018828 0.161238 0.086640 -0.010819 0.352349 -0.096743 -0.109359 0.312580 -0.118146 -0.076386 0.141855 0.00000 3.41171300e-01 -1.27603851e+00 -3.97143762e-01 2.00411984e+02 3.40053092e+00 1.21319197e+02 -2.14524877e+00 -5.79279927e+00 8.01583936e+01 -6.2335 -2.8671 -0.0006 -0.0004 0.0003 4.7578 30.7581 43.9151 64.6467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6118 43.9049 64.6440 86.7027 100.8866 127.0175 167.1549 187.9593 224.3293 234.4302 240.0794 261.6344 318.8667 338.6525 361.5671 365.9223 411.9801 418.9721 444.8864 512.5405 515.0455 516.4594 565.8033 630.0422 700.1407 713.8834 735.9501 790.5494 810.3753 828.7586 869.6601 902.8037 934.4902 951.6375 954.7318 987.0493 991.6157 1000.6752 1077.3130 1109.1616 1113.2425 1136.6960 1153.8604 1156.4155 1162.7101 1174.9764 1200.0394 1224.9421 1228.5825 1236.5932 1296.3776 1302.0162 1347.6082 1365.9594 1376.4545 1388.4469 1425.4692 1436.1950 1462.0096 1465.4922 1465.8018 1473.4913 1484.9975 1488.3465 1497.4242 1588.9133 1626.2750 1646.9876 2893.1518 2925.2650 2952.3802 2990.2478 3010.9143 3037.2201 3090.4086 3108.0118 3120.0524 3146.8774 3153.4234 3167.0912 3175.2299 3327.5872 3426.5875 3609.4406 4.3483 3.0135 4.2154 3.3222 3.6334 2.6968 3.9823 2.4442 2.6842 1.4582 1.1880 3.3882 3.1054 1.1780 2.9016 1.7125 3.3354 3.2154 3.6257 2.8530 3.2862 2.4868 2.8143 6.8427 2.9814 3.5784 2.1882 1.3229 5.4393 1.5793 2.5499 1.3795 1.2527 2.0336 1.3559 6.4725 4.3809 3.1813 1.8694 1.2736 1.2605 1.6360 1.4417 1.8081 1.9882 1.2410 2.9120 1.3953 1.7796 5.4914 1.2889 1.2438 1.3796 1.6365 1.7801 1.9959 3.8654 1.1682 1.0531 1.0580 1.1116 1.0825 1.1220 1.1403 2.0752 7.7391 6.3974 1.0870 1.0821 1.0605 1.0333 1.0362 1.1005 1.1037 1.0987 1.1001 1.0988 1.0869 1.0878 1.0955 1.0975 1.0740 1.0471 1.0974 0.0024 0.0034 0.0104 0.0147 0.0218 0.0256 0.0656 0.0509 0.0796 0.0472 0.0403 0.1367 0.1860 0.0796 0.2235 0.1351 0.3335 0.3325 0.4228 0.4416 0.5136 0.3908 0.5308 1.6004 0.8611 1.0745 0.6983 0.4871 2.1046 0.6391 1.1362 0.6624 0.6445 1.0851 0.7282 3.7154 2.5381 1.8769 1.2783 0.9232 0.9204 1.2454 1.1309 1.4246 1.5836 1.0095 2.4708 1.2335 1.5826 4.9475 1.2763 1.2423 1.4761 1.7990 1.9871 2.2670 4.6277 1.4197 1.3263 1.3388 1.4072 1.3848 1.4578 1.4883 2.7416 11.5117 9.9688 1.7372 5.3368 5.3465 5.3064 5.4587 5.8782 5.9985 6.1823 6.2610 6.3020 6.3415 6.3734 6.4743 6.5193 7.0070 7.2436 8.4237 0.7033 1.3289 0.9216 3.1818 3.7232 2.8129 8.8753 2.0522 4.0838 2.2701 0.7752 3.3069 4.5588 111.4828 57.7822 120.2541 3.7981 0.3317 1.8510 6.6891 9.3471 14.0415 5.8562 0.1357 65.8490 0.0356 53.6588 23.6496 1.9549 75.7025 4.3649 0.3588 4.3088 0.6559 0.0381 37.8234 32.0344 99.8774 6.3255 16.4044 0.2549 8.8438 4.6425 4.9745 4.0758 5.5204 441.3218 4.7974 7.9263 8.2105 5.1952 3.0039 6.7121 4.1238 29.3524 11.0507 3.6872 22.8390 23.5509 21.3327 66.1345 54.2021 30.3180 0.2188 223.3783 8.9654 2.5463 6.3153 62.2782 52.5140 71.5350 18.7962 48.0924 55.6402 33.4260 21.5754 28.9010 18.9428 4.6115 13.7287 3.1667 26.1070 16.2779 4.7855 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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