Gaussian 09 GINC-KIMIK2033 CBGUSER 000025640 EM64L-G09RevD.01 29-Apr-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 136.1064 0 1 AuxInfo=1/0/N:11,10,6,3,4,5,7,8,2,9,1/E:(5,6)(7,8)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s1s7s8;s6;s10;s3;s3;s4;s5;s6;s7;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3029.inp" -scrdir="/scratch/" chk=000025640.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 000025640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 10 11 11 11 9 23 3 4 5 6 12 13 7 14 8 15 10 16 9 17 9 18 11 19 20 21 22 1.3611 0.9727 1.4911 1.3948 1.3949 1.5078 1.0978 1.0981 1.3949 1.0869 1.3949 1.0869 1.3411 1.0877 1.3948 1.0867 1.3949 1.0866 1.4926 1.0868 1.0942 1.0943 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 2 2 2 6 6 12 2 2 7 2 2 8 3 3 10 4 4 9 5 5 9 1 1 7 6 6 11 10 10 10 20 20 21 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 23 4 5 5 6 12 13 12 13 13 7 14 14 8 15 15 10 16 16 9 17 17 9 18 18 7 8 8 11 19 19 20 21 22 21 22 22 108.9017 120.0128 119.9866 120.0006 113.0096 109.8048 109.5576 108.359 110.7959 104.9971 119.9977 120.7487 119.2536 119.9987 120.732 119.2692 123.9778 116.7581 119.2616 120.0045 119.28 120.7155 120.0009 119.669 120.3301 119.9669 120.0354 119.9976 123.8564 119.5545 116.5869 109.9046 109.9036 112.3069 108.318 108.159 108.1426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 12 12 13 13 2 2 14 14 2 2 15 15 3 3 16 16 4 4 17 17 5 5 18 18 6 6 6 19 19 19 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 11 11 7 8 6 12 13 6 12 13 7 14 7 14 8 15 8 15 10 16 10 16 10 16 9 17 9 17 9 18 9 18 11 19 11 19 1 8 1 8 1 7 1 7 20 21 22 20 21 22 -0.0294 -179.9854 -90.036 31.0711 145.8936 89.9952 -148.8977 -34.0752 -179.9556 0.124 0.0132 -179.9072 179.9654 -0.1122 -0.0034 179.919 -117.5382 63.0459 120.539 -58.8769 5.8507 -173.5652 -0.0156 -179.9714 179.906 -0.0498 -0.0041 179.9714 -179.9276 0.0479 179.7214 0.2769 -0.8765 179.6791 -179.9479 0.0082 0.0073 179.9633 179.9577 0.0017 -0.0176 -179.9736 120.6075 -120.2757 0.1551 -59.933 59.1839 179.6147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3831 LenP2D= 13413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.74D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00311 0.00685 0.01583 0.01620 0.01686 0.01874 0.02148 0.02157 0.02157 0.02157 0.02167 0.02177 0.02189 0.02276 0.02848 0.04851 0.06371 0.07184 0.07291 0.10201 0.13532 0.15325 0.15906 0.15947 0.15999 0.16001 0.16009 0.16014 0.16024 0.16032 0.17310 0.20612 0.21965 0.22021 0.22226 0.22917 0.23273 0.24584 0.25172 0.31338 0.32963 0.33860 0.33963 0.34149 0.34311 0.34344 0.34380 0.35111 0.35171 0.35202 0.35217 0.35244 0.35442 0.42373 0.42465 0.44734 0.46147 0.46909 0.47755 0.49975 0.52819 0.58700 RFO step: Lambda=-6.22104628D-09. 1 2 0.00157966 0.00000098 0.00000061 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.66255 1.86940 2.89265 2.67567 2.68456 2.86910 2.09626 2.09641 2.67106 2.07297 2.66173 2.07183 2.56811 2.08064 2.67319 2.07541 2.67198 2.06774 2.85781 2.08275 2.09331 2.09325 2.08693 1.93161 2.11157 2.11177 2.05961 1.99042 1.89220 1.91614 1.91041 1.89568 1.85416 2.11842 2.08576 2.07900 2.11976 2.07773 2.08568 2.17646 2.02414 2.08258 2.08483 2.09636 2.10200 2.08581 2.12215 2.07522 2.14563 2.03963 2.09793 2.18583 2.06722 2.03013 1.94054 1.94153 1.94469 1.86177 1.88558 1.88647 -0.00157 -3.14057 -2.37532 -0.24239 1.77617 0.79019 2.92311 -1.34151 -3.11208 0.02962 0.00630 -3.13519 3.11152 -0.03631 -0.00685 3.12850 -2.15414 0.98646 2.00615 -1.13644 -0.01124 3.12936 -0.00169 -3.14023 3.13980 0.00126 0.00276 -3.14054 -3.13256 0.00732 -3.12641 0.01137 0.01621 -3.12920 -3.14151 -0.00260 -0.00298 3.13594 3.14114 0.00207 0.00121 -3.13786 2.09067 -2.12021 -0.01387 -1.04718 1.02513 3.13147 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00007 -0.00006 0.00003 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00020 -0.00017 -0.00204 -0.00202 -0.00207 -0.00195 -0.00193 -0.00198 0.00013 0.00015 0.00004 0.00006 -0.00017 -0.00020 -0.00008 -0.00012 0.00044 0.00043 0.00047 0.00046 0.00050 0.00049 -0.00002 0.00000 -0.00004 -0.00002 0.00009 0.00001 0.00013 0.00004 0.00002 0.00003 0.00003 0.00004 0.00006 0.00003 0.00004 0.00001 -0.00009 -0.00006 -0.00001 0.00002 -0.00024 -0.00024 -0.00024 -0.00025 -0.00025 -0.00025 0.00004 0.00000 -0.00001 -0.00005 0.00005 0.00004 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00006 -0.00007 0.00001 0.00000 0.00005 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00035 -0.00026 -0.00024 -0.00023 -0.00023 -0.00003 -0.00002 -0.00003 0.00016 0.00014 -0.00004 -0.00006 -0.00015 -0.00011 0.00005 0.00009 -0.00016 -0.00015 -0.00021 -0.00019 -0.00017 -0.00016 0.00004 0.00004 0.00005 0.00005 -0.00005 0.00004 -0.00009 -0.00001 0.00006 -0.00004 0.00005 -0.00005 0.00005 -0.00004 0.00005 -0.00004 -0.00004 0.00004 -0.00013 -0.00004 -0.00045 -0.00043 -0.00041 -0.00035 -0.00034 -0.00031 0.00004 -0.00001 0.00004 -0.00004 0.00003 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00008 -0.00011 0.00002 0.00007 -0.00002 0.00002 0.00000 -0.00004 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00055 -0.00044 -0.00228 -0.00225 -0.00230 -0.00198 -0.00195 -0.00200 0.00029 0.00030 0.00000 0.00001 -0.00032 -0.00031 -0.00003 -0.00002 0.00028 0.00029 0.00026 0.00027 0.00034 0.00034 0.00002 0.00004 0.00001 0.00003 0.00004 0.00005 0.00003 0.00003 0.00008 -0.00001 0.00008 -0.00001 0.00011 -0.00001 0.00009 -0.00003 -0.00013 -0.00002 -0.00014 -0.00002 -0.00068 -0.00067 -0.00064 -0.00060 -0.00059 -0.00056 2.66260 1.86939 2.89269 2.67562 2.68460 2.86911 2.09626 2.09643 2.67109 2.07296 2.66174 2.07182 2.56811 2.08063 2.67318 2.07541 2.67198 2.06774 2.85781 2.08275 2.09332 2.09324 2.08693 1.93159 2.11165 2.11166 2.05963 1.99049 1.89218 1.91617 1.91041 1.89565 1.85412 2.11841 2.08577 2.07901 2.11975 2.07774 2.08568 2.17644 2.02413 2.08261 2.08483 2.09634 2.10201 2.08580 2.12214 2.07525 2.14560 2.03965 2.09793 2.18584 2.06722 2.03012 1.94052 1.94155 1.94469 1.86178 1.88556 1.88648 -0.00212 -3.14101 -2.37759 -0.24464 1.77387 0.78821 2.92116 -1.34351 -3.11179 0.02991 0.00630 -3.13519 3.11120 -0.03662 -0.00688 3.12848 -2.15386 0.98674 2.00642 -1.13617 -0.01090 3.12970 -0.00167 -3.14020 3.13982 0.00129 0.00280 -3.14050 -3.13253 0.00736 -3.12633 0.01136 0.01629 -3.12921 -3.14140 -0.00261 -0.00288 3.13591 3.14101 0.00205 0.00108 -3.13788 2.08998 -2.12088 -0.01451 -1.04778 1.02454 3.13092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.006634 0.001580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.631955e-08 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 10 11 11 11 9 23 3 4 5 6 12 13 7 14 8 15 10 16 9 17 9 18 11 19 20 21 22 1.409 0.9892 1.5307 1.4159 1.4206 1.5183 1.1093 1.1094 1.4135 1.097 1.4085 1.0964 1.359 1.101 1.4146 1.0983 1.414 1.0942 1.5123 1.1021 1.1077 1.1077 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 4 2 2 2 6 6 12 2 2 7 2 2 8 3 3 10 4 4 9 5 5 9 1 1 7 6 6 11 10 10 10 20 20 21 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 23 4 5 5 6 12 13 12 13 13 7 14 14 8 15 15 10 16 16 9 17 17 9 18 18 7 8 8 11 19 19 20 21 22 21 22 22 110.6731 120.9839 120.9955 118.0069 114.0425 108.4149 109.7868 109.4585 108.6147 106.2357 121.3766 119.5053 119.1181 121.4532 119.0454 119.5005 124.7022 115.9745 119.3232 119.4517 120.1124 120.4357 119.508 121.5904 118.9015 122.9354 116.8622 120.2023 125.2389 118.4431 116.3176 111.1846 111.2415 111.4224 106.6715 108.0358 108.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 12 12 13 13 2 2 14 14 2 2 15 15 3 3 16 16 4 4 17 17 5 5 18 18 6 6 6 19 19 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 9 9 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 11 7 8 6 12 13 6 12 13 7 14 7 14 8 15 8 15 10 16 10 16 10 16 9 17 9 17 9 18 9 18 11 19 11 19 1 8 1 8 1 7 1 7 20 21 22 20 21 -0.09 -179.9414 -136.0956 -13.888 101.7669 45.2745 167.4821 -76.863 -178.3089 1.6969 0.3608 -179.6333 178.2771 -2.0807 -0.3924 179.2497 -123.4231 56.5198 114.9441 -65.113 -0.6438 179.2991 -0.0966 -179.9222 179.8976 0.072 0.1581 -179.9398 -179.4825 0.4196 -179.1298 0.6514 0.929 -179.2898 -179.9954 -0.1488 -0.1705 179.6761 179.9742 0.1185 0.0695 -179.7862 119.7864 -121.479 -0.7944 -59.999 58.7356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,10,6,3,4,5,7,8,2,9,1/E:(5,6)(7,8)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s1s7s8;s6;s10;s3;s3;s4;s5;s6;s7;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.150880 0.000000 5.641939 1.491059 0.000000 3.658365 1.394801 2.499852 0.000000 3.658907 1.394892 2.499601 2.415953 0.000000 6.384316 2.500889 1.507832 3.332410 3.331773 0.000000 2.386328 2.415958 3.781603 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0.00078 -0.00070 0.00115 0.00338 0.00017 -0.00578 -0.00444 0.00256 0.00018 0.01379 0.02077 0.00843 0.01440 -0.00920 -0.04693 -0.00920 0.00955 -0.04459 -0.00228 0.04194 0.02502 -0.00203 0.01304 -0.06877 -0.01880 0.12069 -0.11780 -0.05259 0.00901 -0.01013 0.00071 -0.00257 -0.00340 -0.00003 -0.00669 0.01066 0.02017 -0.26364 0.50215 -0.38443 -0.39105 0.31343 -0.00239 -0.07669 0.36759 -0.17869 1.06344 1.01062 0.65629 0.74746 0.61473 -0.04840 0.56607 -0.03627 0.27255 -0.51764 -0.67767 0.40185 0.23161 0.79906 0.12766 0.19132 0.70743 0.25207 -0.44418 0.33459 -0.47268 -0.30624 -0.18197 0.12968 -0.07468 -0.01185 -0.22485 0.07078 0.43644 0.20299 0.97707 0.18192 0.09549 -0.27754 -0.09786 -0.18813 -0.64793 -0.05190 -0.03703 0.02943 -0.02539 -0.00780 0.14778 0.05292 0.05205 0.06657 -0.02954 0.17355 1.08293 0.02435 0.46377 -1.04488 -0.07903 0.23693 -0.02567 -0.21317 0.60357 -0.36958 -1.39441 -0.49938 -0.41891 -1.43943 0.39713 0.52409 0.59090 0.49792 0.90461 -0.15897 -0.06036 0.06533 -0.04736 -0.04000 -0.00156 0.01025 -0.08494 -0.08879 -0.03539 -0.01499 -0.08536 0.01534 0.00311 0.00034 0.00024 0.00013 -0.00006 0.00008 0.00002 -0.00016 -0.00002 0.00004 0.00002 -0.00001 0.13105 -0.03882 0.03265 -0.05487 0.01580 0.07417 -0.10107 0.05780 0.11812 -0.13403 0.05226 0.04261 0.05096 -0.01146 0.06132 0.00752 0.01660 0.01523 -0.00777 0.06909 0.03600 0.06765 0.02288 0.03228 0.09518 -0.00282 0.00002 -0.00075 -0.00023 0.00003 0.00061 0.00561 0.16659 0.01345 -0.01483 0.00024 -0.01940 0.01262 0.00885 0.00341 -0.02679 0.01507 0.02089 0.04429 -0.01773 -0.02129 0.00401 0.05406 -0.07568 0.04272 -0.00335 0.04279 -0.02245 0.01008 0.00952 -0.02752 -0.02177 0.05373 0.07532 -0.02468 0.00642 0.03008 0.07266 0.00718 0.00463 -0.00441 -0.02328 0.09584 -0.00048 -0.01686 0.02117 -0.01765 -0.00107 -0.02118 -0.07594 -0.14785 0.10931 -0.02438 0.02515 0.05525 -0.04015 -0.04248 -0.05317 0.01696 0.01241 0.08696 -0.43614 0.18031 -0.04488 0.15062 -0.04212 0.49363 -0.33511 -0.17527 -0.56988 0.05840 0.23535 -0.52034 0.45269 -0.33582 0.52291 0.07312 -0.06060 -0.07902 0.15507 -0.02709 0.03415 0.05869 -0.03911 -0.07611 0.01454 -0.66018 -0.00467 0.00043 -0.00372 -0.00416 0.00271 -0.00452 0.00248 0.01088 0.00084 0.00205 -0.03150 0.00048 -0.00113 -0.00056 0.00111 -0.00010 0.00023 0.00081 0.00035 0.00019 0.00014 0.00010 0.00743 -0.00905 0.00579 -0.01628 0.01259 0.02769 -0.04947 0.03823 0.06506 -0.07288 0.02969 0.03991 0.04609 -0.00291 0.03138 0.00355 0.01900 0.01338 -0.00687 0.04036 0.05341 0.05188 0.02704 -0.00010 0.07758 -0.00095 0.00180 -0.00830 0.00002 -0.00219 0.01305 0.04399 1.32936 0.36306 -0.01032 -0.15006 -0.18042 0.01046 -0.02639 -0.21572 -0.15459 0.32655 0.17002 0.18135 0.02100 -0.13432 0.14519 0.60055 -0.60178 0.60059 0.01126 0.47214 -0.22275 0.10515 -0.00273 -0.23594 -0.08132 0.04523 0.41609 -0.10568 -0.20836 -0.14167 0.47450 -0.14706 -0.01986 -0.10337 -0.13557 -0.09208 -0.30904 -0.16276 0.01066 -0.22788 -0.10054 0.00601 -0.03400 -0.31238 0.31298 -0.26357 -0.06153 -0.14545 0.10404 -0.01486 -0.05508 -0.34395 -0.09197 -0.15679 0.63154 -0.39923 0.01463 -0.76804 0.23319 -1.60631 0.28149 0.06672 0.08919 -1.10913 -0.19332 0.03816 0.04593 0.65731 -0.35651 0.14059 -0.03413 0.33477 0.05224 0.40048 0.00054 -0.20577 0.21941 0.18924 0.08195 0.33998 -0.00343 -0.01891 0.05134 0.02157 -0.01633 0.02721 -0.00524 -0.05878 0.00038 -0.00375 -0.00987 1 O 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 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 1.13223 0.85950 0.94663 0.88056 1.06100 1.18345 1.24238 0.28131 0.38221 0.44422 1.17433 0.81399 0.75674 0.34653 0.89414 0.90382 0.81877 -0.12930 -0.21488 0.09243 1.17418 0.81414 0.72388 0.71159 0.88300 0.93389 0.90105 0.09836 0.25174 0.15876 1.17436 0.81403 0.75282 0.52473 0.90349 0.92015 0.80899 0.09996 0.19828 0.20314 1.17436 0.81403 0.75366 0.52874 0.90924 0.91142 0.80984 0.12626 0.11889 0.24052 1.17446 0.81408 0.75912 0.44347 0.85996 0.84080 0.89014 0.09324 0.14598 0.13330 1.17428 0.81411 0.74510 0.51863 0.92026 0.89668 0.84257 0.17052 0.08864 0.25761 1.17430 0.81411 0.74926 0.51863 0.90920 0.91950 0.82154 0.07596 0.17460 0.20174 1.17438 0.81403 0.77842 0.26637 0.78528 0.93933 0.84406 0.00867 -0.03771 0.11878 1.17444 0.81417 0.75850 0.45054 0.86398 0.83725 0.89442 0.09661 0.16823 0.11795 1.17419 0.81434 0.72918 0.69185 0.91098 0.92808 0.90454 0.18520 0.21920 0.17796 0.51586 0.27250 0.51639 0.27437 0.52080 0.24015 0.52006 0.23893 0.52138 0.23849 0.51948 0.26364 0.51576 0.23484 0.52236 0.25383 0.51258 0.26542 0.51251 0.26347 0.51434 0.26224 0.49404 0.15400 -0.4130 1.3971 0.6099 1.5794 -61.6572 -62.9192 -64.6422 7.8256 4.7603 4.8262 1.4157 0.1536 -1.5693 7.8256 4.7603 4.8262 32.3790 1.2221 -1.3639 7.3352 20.0542 22.4899 7.9846 0.4837 -2.3154 7.2379 -2597.5755 -362.5391 -257.6094 140.9358 96.9680 -19.1597 8.0553 21.8248 -0.6173 -532.5330 -467.0994 -105.0177 37.8316 1.0621 -0.7210 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,6,3,4,5,7,8,2,9,1/E:(5,6)(7,8)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s1s7s8;s6;s10;s3;s3;s4;s5;s6;s7;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.253956 0.000000 5.784136 1.530726 0.000000 3.754108 1.415902 2.565033 0.000000 3.700747 1.420609 2.569227 2.431454 0.000000 6.554609 2.557720 1.518262 3.755697 3.054242 0.000000 2.480630 2.467121 3.871315 1.413465 2.819336 4.934507 0.000000 2.405157 2.467854 3.870876 2.820890 1.408529 4.416074 2.452085 0.000000 1.408963 2.846304 4.376728 2.442376 2.438260 5.196488 1.414592 1.413953 0.000000 7.554818 3.663832 2.549760 4.963167 3.885716 1.358985 6.111481 5.262671 6.230723 0.000000 8.587507 4.962415 3.968810 6.258247 4.988028 2.550584 7.332925 6.270618 7.333419 1.512288 0.000000 6.241306 2.155563 1.109295 2.629275 3.452448 2.158182 4.038402 4.618347 4.847122 3.226665 4.555883 0.000000 6.227285 2.173371 1.109371 3.166085 2.992155 2.147346 4.407325 4.279530 4.850677 2.646909 4.159051 1.774648 0.000000 4.644854 2.176703 2.767577 1.096970 3.429409 4.045975 2.170308 3.917825 3.432350 5.275575 6.596228 2.376994 3.341069 0.000000 4.573220 2.175428 2.764197 3.424952 1.096364 2.787479 3.915669 2.169527 3.430499 3.276671 4.233002 3.809371 3.033516 4.336059 0.000000 6.510300 2.879810 2.231959 3.896876 3.306078 1.101026 4.964772 4.509019 5.213758 2.127125 2.784458 2.611381 3.116124 4.187580 3.139629 0.000000 2.747103 3.458290 4.746277 2.182126 3.917577 5.870675 1.098258 3.449435 2.186606 7.091008 8.323536 4.720210 5.271027 2.498270 5.013899 5.852353 0.000000 2.596693 3.465710 4.757771 3.914938 2.189963 5.101820 3.435167 1.094201 2.166109 5.776885 6.626528 5.594952 5.093662 5.011814 2.521709 5.171405 4.342391 0.000000 7.825755 3.926969 2.762448 5.221181 4.151053 2.118566 6.380042 5.526938 6.502536 1.102143 2.231510 3.472984 2.390780 5.512177 3.523451 3.097206 7.356673 6.027194 0.000000 9.586288 5.777274 4.595975 7.021854 5.955425 3.272631 8.187180 7.281307 8.295314 2.173671 1.107734 5.017316 4.675430 7.230926 5.241152 3.553514 9.141600 7.682833 2.605428 0.000000 8.734840 5.422876 4.610320 6.792370 5.173120 3.282145 7.750905 6.363519 7.561296 2.174358 1.107700 5.357450 4.684393 7.262421 4.252281 3.561644 8.793184 6.546079 2.598838 1.777107 0.000000 8.486496 5.060369 4.218514 6.266141 5.078652 2.701043 7.277398 6.271702 7.275405 2.174073 1.104355 4.711970 4.667769 6.605225 4.413641 2.473352 8.233570 6.623528 3.137602 1.790025 1.790574 0.000000 0.989241 4.724608 6.237173 3.942080 4.420696 7.121068 2.540818 3.244793 1.986932 8.202894 9.287377 6.544378 6.701610 4.660851 5.377528 7.050980 2.384884 3.568084 8.476093 10.252955 9.513608 9.163586 0.000000 3.0784314 0.4550139 0.4084335 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3810 LenP2D= 13300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.60D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.593955761912 -462.677165749382 -0.083209987469 -462.819163841281 -0.141998091899 -462.823120509184 -0.003956667903 -462.831352369867 -0.008231860682 -462.831857817655 -0.000505447788 -462.831876156676 -0.000018339021 -462.831881466836 -0.000005310160 -462.831877993792 0.000003473044 -462.831878026294 -0.000000032502 -462.831878184331 -0.000000158038 -462.831878228566 -0.000000044234 -462.831878235340 -0.000000006774 -462.831878235610 -0.000000000270 -462.831878235664 -0.000000000054 -462.831878235659 0.000000000005 -462.831878236 16 4.611291209264e+02 -2.181836923109e+03 7.056023884924e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62504319e-01 5.49672458e-01 2.39934685e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.025719974 -0.022281257 0.000861656 -0.009642303 0.006175622 -0.004163712 -0.012096553 0.006769778 -0.006426574 0.004576056 0.004368834 0.004546829 0.005153796 -0.005781476 0.000238423 0.006475232 0.004618699 -0.006884871 -0.003170011 0.011517509 0.004270237 0.002332407 -0.016054519 -0.005405300 -0.014410683 0.006060086 -0.002972088 -0.004519622 -0.002801242 0.003634542 -0.002180949 -0.001111402 0.000267548 0.000820448 0.007972184 -0.000386088 -0.004551644 -0.004604077 -0.002981530 -0.003406747 0.005523759 0.000185153 -0.004267821 -0.003023628 -0.002920833 0.002480039 0.003336869 0.007595917 0.006094423 0.004781804 0.004257335 0.004895533 -0.004264031 -0.000002489 -0.000465334 -0.003918106 -0.008559213 -0.009362371 -0.000546450 -0.000612657 -0.003048434 -0.008303951 0.002714797 0.001565820 0.003260620 0.004792147 0.011008746 0.008304374 0.007950771 0.025719974 0.007088285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.841559886516 -462.841568018246 -0.000008131731 -462.841568024147 -0.000000005900 -462.841568043806 -0.000000019660 -462.841568051405 -0.000000007599 -462.841568051979 -0.000000000574 -462.841568052005 -0.000000000025 -462.841568052012 -0.000000000008 -462.841568052 8 4.603957726348e+02 -2.161933396599e+03 6.961221133697e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -18.789187 -9.963895 -9.907020 -9.906837 -9.904795 -9.900166 -9.900118 -9.899528 -9.898575 -9.895635 -9.888365 -0.965878 -0.774797 -0.724261 -0.686666 -0.675206 -0.638005 -0.583653 -0.555921 -0.529140 -0.489954 -0.487680 -0.431091 -0.415299 -0.395789 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2.923232 2.704483 2.919648 2.595658 2.601409 2.603124 2.692220 2.504102 2.647441 2.638277 2.721946 2.718274 2.772600 2.891445 5.061049 57.409006 57.400370 57.409144 57.408345 57.400997 57.397754 57.389182 57.396332 57.388549 57.382076 105.845723 4.603957726348D+02 PT1102.900S 2017-04-29T08:11:37.000+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 O C C C C C C C C C C H H H H H H H H H H H H -0.413508 0.543431 -0.650583 -0.399933 -0.386964 -0.154535 -0.428398 -0.358843 0.308380 -0.176091 -0.735526 0.211641 0.209239 0.239053 0.241014 0.240126 0.216877 0.249399 0.223820 0.222000 0.224021 0.223422 0.351957 0.00000 -9.90017 -9.90012 -9.89953 -9.89858 -9.89564 -9.88837 -0.96588 -0.77480 -0.72426 -0.68667 -0.67521 -0.63800 -0.58365 -0.55592 -0.52914 -0.48995 -0.48768 -0.43109 -0.41530 -0.39579 -0.38848 -0.38147 -0.37299 -0.36012 -0.35238 -0.33557 -0.32617 -0.32418 -0.30340 -0.29694 -0.29016 -0.27741 -0.22497 -0.21126 -0.18868 -0.03811 -0.02295 -0.00836 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H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 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 1.13231 0.85944 0.94863 0.89916 0.98639 1.15536 1.31107 0.23235 0.38266 0.52851 1.17440 0.81405 0.75371 0.39423 0.89139 0.90957 0.77939 -0.12565 -0.30125 0.20164 1.17424 0.81416 0.72381 0.69625 0.86610 0.91363 0.90746 0.11227 0.22861 0.18255 1.17440 0.81405 0.75166 0.55451 0.90716 0.93440 0.76681 0.09149 0.19216 0.24721 1.17439 0.81403 0.75217 0.55417 0.92566 0.92705 0.75747 0.10667 0.10053 0.24003 1.17448 0.81411 0.75695 0.46194 0.86129 0.80315 0.90966 0.07193 0.16707 0.13266 1.17433 0.81416 0.74431 0.52817 0.92277 0.89924 0.81146 0.15886 0.04278 0.27867 1.17434 0.81413 0.74960 0.53936 0.90673 0.93336 0.78858 0.03525 0.15586 0.24921 1.17448 0.81406 0.77583 0.32251 0.77720 0.93958 0.80651 -0.02168 -0.05900 0.19561 1.17448 0.81420 0.75744 0.47896 0.86134 0.79926 0.91071 0.08324 0.18283 0.11118 1.17423 0.81437 0.72644 0.70846 0.90104 0.91044 0.90896 0.18754 0.20212 0.20246 0.51067 0.27914 0.50988 0.27107 0.51643 0.25433 0.51413 0.24332 0.51509 0.24419 0.51365 0.26973 0.51165 0.24052 0.51576 0.26770 0.50717 0.27038 0.50750 0.27075 0.51024 0.26606 0.48562 0.16339 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 O C C C C C C C C C C H H H H H H H H H H H H -0.435880 0.508535 -0.619075 -0.433859 -0.352176 -0.153229 -0.374747 -0.346413 0.274909 -0.173638 -0.736058 0.210194 0.219054 0.229235 0.242551 0.240715 0.216629 0.247833 0.216534 0.222451 0.221749 0.223694 0.350992 0.00000 -9.00878509e-02 5.83671125e-01 -3.07532484e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2290 1.4835 -0.0782 1.5031 -56.3947 -63.0087 -67.9316 9.5627 1.6049 0.6210 6.0503 -0.5637 -5.4866 9.5627 1.6049 0.6210 57.0827 0.0135 -9.2449 7.5052 23.3268 2.6782 -2.5761 -1.0907 -4.2149 3.5852 -2579.2765 -432.3133 -143.9828 125.6116 40.3415 -59.2599 32.9766 -3.7375 34.6880 -589.5623 -518.0028 -113.9602 28.5797 -0.3709 -23.4053 0 -462.8415681 8.142E-9 8.857E-6 4.4982549,-0.4191202,-4.0791347,7.1096393,1.193201,0.4617175 C01 [X(C10H12O1)] -0.0900879 0.5836711 -0.0307532 @ 0.000005140 0.000001441 0.000011038 0.000016729 0.000049165 0.000007856 0.000010560 -0.000013359 -0.000005504 -0.000018978 -0.000007946 -0.000005522 -0.000006128 -0.000019426 0.000001050 -0.000012886 0.000000169 0.000010515 0.000012676 -0.000015638 0.000004194 -0.000004854 -0.000000211 -0.000006205 -0.000001745 0.000010729 -0.000009129 0.000004382 -0.000000477 -0.000002644 0.000000237 -0.000004271 0.000001444 -0.000000804 -0.000001394 -0.000000397 -0.000007200 0.000001616 -0.000003611 0.000000754 -0.000002390 0.000000661 0.000000463 0.000000803 0.000004179 0.000002713 0.000000924 -0.000000972 0.000000011 0.000002176 -0.000002609 -0.000002085 -0.000000588 -0.000003354 0.000001012 -0.000003824 0.000000774 0.000000378 0.000004026 0.000005236 -0.000002218 0.000001600 0.000001136 0.000001208 -0.000001714 0.000001532 0.000000636 -0.000001413 -0.000009668 136.1064 AuxInfo=1/0/N:11,10,6,3,4,5,7,8,2,9,1/E:(5,6)(7,8)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s1s7s8;s6;s10;s3;s3;s4;s5;s6;s7;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000025640 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,6,3,4,5,7,8,2,9,1/E:(5,6)(7,8)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s1s7s8;s6;s10;s3;s3;s4;s5;s6;s7;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14468.inp" -scrdir="/scratch/" chk=000025640-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 000025640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000076 0.000024 0.074778 0.023046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.216053e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 542.5739294386 134 312 134 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 23 23 23 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 0 136.1064 AuxInfo=1/0/N:11,10,6,3,4,5,7,8,2,9,1/E:(5,6)(7,8)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s1s7s8;s6;s10;s3;s3;s4;s5;s6;s7;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.253956 0.000000 5.784136 1.530726 0.000000 3.754109 1.415901 2.565033 0.000000 3.700747 1.420610 2.569227 2.431455 0.000000 6.554609 2.557721 1.518262 3.755698 3.054242 0.000000 2.480630 2.467121 3.871314 1.413465 2.819337 4.934507 0.000000 2.405157 2.467854 3.870876 2.820890 1.408529 4.416074 2.452085 0.000000 1.408963 2.846304 4.376728 2.442376 2.438261 5.196489 1.414593 1.413953 0.000000 7.554818 3.663832 2.549760 4.963167 3.885715 1.358985 6.111481 5.262671 6.230723 0.000000 8.587508 4.962415 3.968810 6.258247 4.988028 2.550583 7.332925 6.270618 7.333420 1.512288 0.000000 6.241307 2.155563 1.109295 2.629276 3.452449 2.158182 4.038402 4.618347 4.847123 3.226664 4.555883 0.000000 6.227285 2.173371 1.109371 3.166085 2.992155 2.147346 4.407324 4.279530 4.850677 2.646909 4.159051 1.774649 0.000000 4.644855 2.176703 2.767577 1.096970 3.429410 4.045975 2.170308 3.917826 3.432351 5.275575 6.596228 2.376994 3.341069 0.000000 4.573221 2.175429 2.764197 3.424953 1.096364 2.787479 3.915670 2.169528 3.430500 3.276671 4.233002 3.809372 3.033516 4.336059 0.000000 6.510301 2.879811 2.231960 3.896876 3.306078 1.101026 4.964773 4.509019 5.213758 2.127125 2.784458 2.611381 3.116124 4.187581 3.139629 0.000000 2.747103 3.458289 4.746277 2.182126 3.917577 5.870676 1.098257 3.449434 2.186605 7.091008 8.323536 4.720211 5.271027 2.498271 5.013899 5.852354 0.000000 2.596693 3.465710 4.757770 3.914938 2.189963 5.101821 3.435166 1.094201 2.166109 5.776885 6.626529 5.594952 5.093662 5.011814 2.521710 5.171406 4.342390 0.000000 7.825755 3.926969 2.762448 5.221181 4.151053 2.118565 6.380042 5.526937 6.502536 1.102142 2.231510 3.472983 2.390780 5.512177 3.523450 3.097206 7.356673 6.027194 0.000000 9.586289 5.777274 4.595975 7.021854 5.955425 3.272631 8.187180 7.281307 8.295315 2.173671 1.107734 5.017315 4.675430 7.230926 5.241151 3.553514 9.141601 7.682834 2.605428 0.000000 8.734840 5.422876 4.610319 6.792369 5.173119 3.282144 7.750905 6.363519 7.561296 2.174358 1.107700 5.357449 4.684393 7.262421 4.252280 3.561643 8.793184 6.546078 2.598837 1.777107 0.000000 8.486496 5.060370 4.218514 6.266142 5.078652 2.701043 7.277398 6.271703 7.275406 2.174074 1.104356 4.711970 4.667770 6.605225 4.413641 2.473352 8.233571 6.623528 3.137602 1.790025 1.790574 0.000000 0.989241 4.724607 6.237173 3.942080 4.420696 7.121068 2.540818 3.244792 1.986932 8.202894 9.287376 6.544378 6.701610 4.660851 5.377528 7.050980 2.384884 3.568083 8.476092 10.252955 9.513607 9.163586 0.000000 C10H12O 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 0 136.1064 AuxInfo=1/0/N:11,10,6,3,4,5,7,8,2,9,1/E:(5,6)(7,8)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s1s7s8;s6;s10;s3;s3;s4;s5;s6;s7;s8;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.0784312 0.4550139 0.4084335 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= 4095 NPrTT= 20770 LenC2= 3810 LenP2D= 13300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.60D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.625108504791 -462.698833113964 -0.073724609173 -462.828773894346 -0.129940780383 -462.833971248226 -0.005197353880 -462.840857833541 -0.006886585315 -462.841457649737 -0.000599816197 -462.841479795661 -0.000022145924 -462.841484409626 -0.000004613965 -462.841540233306 -0.000055823680 -462.841540141784 0.000000091522 -462.841540354036 -0.000000212252 -462.841540368118 -0.000000014081 -462.841540373670 -0.000000005552 -462.841540373854 -0.000000000184 -462.841540373881 -0.000000000027 -462.841540373878 0.000000000002 -462.841540374 16 4.603958964455e+02 -2.161933579508e+03 6.961222132496e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215219. IVT= 74564 IEndB= 74564 NGot= 4160749568 MDV= 4119764470 LenX= 4119764470 LenY= 4119746073 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749200 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147471. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.22D-15 1.39D-09 XBig12= 2.84D+02 1.05D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 6.65D+01 1.43D+00. 69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 2.17D-01 5.21D-02. 69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 6.27D-05 8.48D-04. 38 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 8.42D-09 1.20D-05. 3 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 8.05D-13 1.26D-07. 2 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 5.47D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 319 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.964 6.666 105.693 11.778 5.529 65.228 273.939 9.923 211.298 34.937 20.220 107.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT490.800S 2017-04-29T08:12:45.000+02:00 -18.78918 -9.96389 -9.90702 -9.90683 -9.90479 -9.90016 -9.90012 -9.89952 -9.89857 -9.89563 -9.88837 -0.96587 -0.77479 -0.72426 -0.68667 -0.67521 -0.63801 -0.58365 -0.55592 -0.52914 -0.48995 -0.48767 -0.43109 -0.41530 -0.39579 -0.38849 -0.38147 -0.37299 -0.36012 -0.35238 -0.33556 -0.32617 -0.32418 -0.30340 -0.29694 -0.29016 -0.27741 -0.22497 -0.21126 -0.18868 -0.03811 -0.02294 -0.00837 0.03454 0.09134 0.09485 0.10269 0.11460 0.12946 0.13345 0.14329 0.15094 0.15330 0.15676 0.16865 0.17280 0.18234 0.18800 0.19955 0.21668 0.23173 0.25349 0.25664 0.26463 0.27876 0.28986 0.30244 0.30946 0.31884 0.33088 0.33912 0.34106 0.34862 0.35194 0.36959 0.37762 0.38593 0.39406 0.40274 0.41235 0.41747 0.43031 0.43694 0.43844 0.45297 0.48143 0.50006 0.50957 0.52609 0.54259 0.59092 0.60372 0.63124 0.64578 0.66126 0.69929 0.71335 0.72323 0.73707 0.77182 0.85173 0.86750 0.87935 0.91396 0.92994 0.95744 0.96934 0.98161 1.02413 1.03482 1.05552 1.06862 1.07325 1.10845 1.13073 1.18191 1.20805 1.28412 1.33804 1.35399 1.37202 1.45933 1.71940 22.28470 22.42778 22.52704 22.57837 22.60331 22.63002 22.67029 22.70627 22.72339 22.78054 41.52081 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 O C C C C C C C C C C H H H H H H H H H H H H -0.435894 0.508469 -0.619070 -0.433842 -0.352095 -0.153229 -0.374783 -0.346361 0.274885 -0.173583 -0.736067 0.210208 0.219045 0.229211 0.242551 0.240713 0.216634 0.247806 0.216523 0.222445 0.221745 0.223692 0.350995 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.084899 0.508469 -0.189816 -0.204630 -0.109545 0.087484 -0.158149 -0.098555 0.274885 0.042941 -0.068185 0.00000 -6.15621751e-02 5.81660710e-01 8.79496357e-02 1.63964229e+02 6.66590902e+00 1.05692553e+02 1.17781741e+01 5.52864068e+00 6.52280092e+01 -18.2048 -11.8931 -6.5437 -0.0010 -0.0007 -0.0005 28.2983 50.4804 93.1305 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8164 50.4439 93.1028 156.5035 193.9361 228.3268 275.2938 291.6747 340.5933 352.0341 393.9854 411.7833 482.1329 504.3181 541.5215 635.3979 710.3467 726.7239 784.6890 804.7598 826.0265 840.2024 892.6053 922.5723 949.4370 968.2679 986.2357 1003.9969 1045.0173 1077.7569 1097.6723 1114.8805 1142.8037 1178.7023 1189.6188 1205.5111 1245.3599 1262.2568 1292.0014 1312.5408 1329.3792 1389.5111 1394.0520 1424.2486 1454.5402 1461.9216 1471.4450 1502.2900 1597.3203 1625.6854 1687.3547 2958.7472 2964.9849 3007.9953 3038.7907 3065.2470 3081.9338 3090.6772 3107.2278 3131.0837 3134.3071 3167.5250 3582.0377 3.3491 3.1972 1.8903 2.4080 1.5029 3.5159 3.2300 2.9432 3.4717 1.1500 3.7183 2.9238 2.8891 3.8755 2.6077 6.5482 3.4963 2.4171 1.8990 1.6196 2.3066 1.8795 1.9524 1.3578 1.4459 1.3472 1.1063 2.8311 1.5348 3.6986 1.4812 1.7897 1.3858 1.1126 1.2933 2.1851 2.8652 1.3601 1.2535 1.2841 1.4109 6.0056 1.2391 2.7226 1.1081 1.0474 1.0570 2.7080 6.4270 6.4214 6.1575 1.0590 1.0365 1.1000 1.0971 1.0924 1.0965 1.0907 1.0874 1.0909 1.0944 1.0954 1.0660 0.0015 0.0048 0.0097 0.0347 0.0333 0.1080 0.1442 0.1475 0.2373 0.0840 0.3401 0.2921 0.3957 0.5807 0.4505 1.5576 1.0394 0.7521 0.6889 0.6180 0.9273 0.7817 0.9165 0.6809 0.7679 0.7441 0.6340 1.6814 0.9876 2.5312 1.0515 1.3107 1.0664 0.9108 1.0784 1.8709 2.6181 1.2767 1.2328 1.3034 1.4691 6.8317 1.4188 3.2539 1.3813 1.3189 1.3484 3.6009 9.6615 9.9989 10.3292 5.4621 5.3687 5.8638 5.9687 6.0471 6.1365 6.1384 6.1855 6.3011 6.3346 6.4756 8.0586 0.8211 0.5049 0.1821 0.6540 1.6606 0.7595 0.3727 3.7024 0.9448 146.9577 16.2936 0.9266 11.4295 5.1705 23.9970 1.2302 1.9595 3.7559 20.1432 30.8308 7.1104 31.2288 1.5055 5.8728 21.1479 3.1765 60.9625 6.2048 0.4412 3.1359 48.7626 6.9052 209.8998 8.5077 0.6951 4.9273 25.7463 2.7235 0.3455 11.8497 7.6941 19.8857 11.1644 10.8677 13.6241 13.1861 17.1170 102.0410 10.8049 24.5055 0.4424 34.1675 43.0773 18.1157 27.8005 3.4245 4.9085 73.0675 19.5548 20.0066 10.9446 6.7415 35.9509 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.00 -0.10 0.00 0.01 0.11 0.00 0.02 0.15 0.04 0.03 -0.09 -0.03 -0.01 0.23 -0.02 -0.05 0.03 0.05 0.02 -0.16 -0.03 -0.02 0.16 0.01 0.00 -0.04 -0.01 0.03 -0.06 -0.04 -0.03 -0.18 0.00 -0.02 0.27 0.02 0.15 0.16 0.07 0.04 -0.18 -0.06 -0.03 0.37 -0.05 -0.18 0.02 0.08 0.04 -0.31 -0.05 -0.03 0.26 0.02 0.16 -0.04 -0.03 0.00 -0.14 -0.05 0.03 -0.31 -0.06 -0.17 -0.19 0.05 0.01 -0.24 -0.10 -0.10 0.00 -0.02 0.09 0.00 0.00 0.13 0.01 0.02 0.04 -0.02 -0.08 0.07 0.01 0.01 0.14 0.02 0.00 -0.02 -0.02 -0.11 0.01 0.01 -0.07 -0.04 0.00 0.14 -0.09 -0.01 0.19 -0.17 -0.01 0.02 0.13 0.00 -0.01 0.12 0.01 0.08 0.05 -0.03 -0.12 0.11 0.03 -0.07 0.29 0.05 0.03 -0.06 -0.03 -0.16 0.00 0.02 0.22 -0.25 -0.05 0.12 -0.36 -0.22 0.43 -0.26 0.14 0.08 0.05 0.03 -0.06 -0.13 0.00 -0.05 -0.04 0.13 0.01 0.04 -0.07 -0.01 0.04 0.03 0.02 0.03 -0.08 -0.01 0.04 -0.06 0.06 -0.08 -0.01 0.01 0.01 -0.05 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