Gaussian 09 GINC-KIMIK2029 CBGUSER 000260034 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 112.08500000000001 0 1 AuxInfo=1/0/N:7,6,8,9,4,3,2,5,1/rA:21OCCCCCCCCHHHHHHHHHHHH/rB:;s2;;s1s2;s2s4;s3s4;s4s5;s1s3;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17987.inp" -scrdir="/scratch/" chk=000260034.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 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 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 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 (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 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 5 9 3 5 6 10 7 9 11 6 7 8 12 8 13 14 15 16 17 18 19 20 21 1.445 1.4592 1.5711 1.5648 1.5426 1.0909 1.5585 1.5376 1.1001 1.5572 1.5562 1.5545 1.0947 1.5563 1.0968 1.0968 1.0966 1.0995 1.099 1.1008 1.0977 1.101 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 5 5 6 2 2 2 7 7 9 6 6 6 7 7 8 1 1 1 2 2 8 2 2 2 4 4 14 3 3 3 4 4 16 4 4 4 5 5 18 1 1 1 3 3 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 5 6 10 6 10 10 7 9 11 9 11 11 7 8 12 8 12 12 2 8 13 8 13 13 4 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 3 20 21 20 21 21 108.9732 98.5637 104.367 115.3334 103.5898 115.7531 116.8911 102.8773 103.3151 113.2935 111.9769 112.1154 112.5657 101.1218 101.6069 116.0243 108.301 114.1506 114.1507 105.9142 110.5055 104.5204 103.29 117.2491 115.064 94.4855 113.6483 113.659 113.804 113.7175 107.3687 103.1703 111.3084 112.5165 111.1219 111.9648 106.8515 103.1931 112.5042 111.6725 110.5992 111.8472 107.1041 106.8368 105.1058 105.9877 113.4129 114.3931 110.3213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 9 9 9 5 5 5 5 5 5 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 5 5 5 10 10 10 2 2 2 9 9 9 11 11 11 2 2 2 7 7 7 11 11 11 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 1 1 1 2 2 2 13 13 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 3 3 3 3 3 3 3 3 3 5 5 5 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 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 8 13 3 20 21 7 9 11 7 9 11 7 9 11 1 8 13 1 8 13 1 8 13 4 14 15 4 14 15 4 14 15 4 16 17 4 16 17 4 16 17 1 20 21 1 20 21 1 20 21 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16 17 5 18 19 5 18 19 5 18 19 4 18 19 4 18 19 4 18 19 25.8159 -85.3977 150.2643 -0.9131 -121.6899 121.4685 -79.7525 36.9013 158.99 26.7383 143.3921 -94.5191 156.369 -86.9772 35.1116 -38.7097 77.4982 -154.8203 -145.8409 -29.633 98.0486 84.8683 -158.9238 -31.2422 -50.743 -169.1879 67.6069 51.9698 -66.4752 170.3197 -179.4361 62.1189 -61.0862 9.0542 -110.1889 129.9078 -101.2509 139.506 19.6026 131.1111 11.868 -108.0354 -23.9235 91.4005 -140.8729 86.1043 -158.5716 -30.8451 -146.4987 -31.1746 96.5519 56.0816 174.3999 -62.2207 -55.454 62.8643 -173.7563 -179.8627 -61.5444 61.835 -41.402 77.97 -162.6305 64.9172 -175.7108 -56.3112 -166.7252 -47.3532 72.0464 38.8056 158.0327 -81.4894 -67.177 52.0501 172.528 164.4655 -76.3074 44.1705 107.1415 -13.395 -132.6831 -5.7595 -126.2961 114.4158 -134.7971 104.6663 -14.6218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3058 LenP2D= 11601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.61D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.01010 0.01163 0.01495 0.02352 0.02618 0.02958 0.03449 0.03817 0.03997 0.04308 0.04595 0.04903 0.05101 0.05205 0.05273 0.05560 0.05608 0.05750 0.05915 0.06618 0.06693 0.06815 0.06892 0.07192 0.07585 0.08043 0.08971 0.09591 0.10665 0.11086 0.11322 0.12145 0.17799 0.18158 0.22663 0.23385 0.24286 0.24884 0.25923 0.26700 0.27612 0.28315 0.32660 0.33510 0.33671 0.33708 0.33745 0.33814 0.33955 0.33988 0.34055 0.34132 0.34288 0.34621 0.35777 0.36394 RFO step: Lambda=-8.16382593D-07. 1 2 3 0.00104708 0.00000186 0.00000000 0.00001130 0.00001119 0.00001119 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.80947 2.81514 2.96924 2.94887 2.92731 2.08005 2.97711 2.90974 2.08538 2.94327 2.94467 2.93852 2.08284 2.96600 2.08207 2.08857 2.08788 2.08948 2.08858 2.08542 2.09088 2.09411 2.09000 1.87756 1.71593 1.81536 2.00461 1.82173 2.00572 2.05815 1.78837 1.80533 1.96968 1.99298 1.95406 1.94334 1.76845 1.75916 2.02773 1.89912 1.98868 1.99459 1.86311 1.96234 1.84670 1.79853 2.01445 1.97882 1.65339 1.97706 1.97093 1.97418 1.97928 1.90130 1.80680 1.93582 1.95324 1.92665 1.95814 1.88352 1.79698 1.99042 1.92666 1.92541 1.93339 1.89031 1.84952 1.89082 1.89127 1.95020 1.97493 1.90388 0.35494 -1.60492 2.50940 0.11724 -1.97794 2.24185 -1.36488 0.71146 2.81374 0.50550 2.58184 -1.59906 2.78063 -1.42621 0.67607 -0.65783 1.41228 -2.70438 -2.52294 -0.45283 1.71370 1.47903 -2.73404 -0.56752 -0.90837 -2.96212 1.14919 0.88204 -1.17171 2.93960 3.13199 1.07825 -1.09363 0.11293 -1.95339 2.22530 -1.82636 2.39050 0.28601 2.22827 0.16194 -1.94255 -0.53654 1.51944 -2.60657 1.39250 -2.83471 -0.67754 -2.65665 -0.60068 1.55650 0.97082 3.02691 -1.07994 -0.98217 1.07392 -3.03293 3.13559 -1.09150 1.08483 -0.68764 1.38503 -2.79670 1.15652 -3.05399 -0.95253 -2.87869 -0.80602 1.29543 0.73272 2.81883 -1.33171 -1.11784 0.96827 3.10091 2.92068 -1.27639 0.85625 1.82747 -0.30311 -2.39600 -0.17205 -2.30263 1.88766 -2.36184 1.79077 -0.30212 -0.00020 -0.00029 -0.00004 0.00008 0.00003 0.00000 -0.00001 0.00011 -0.00003 0.00002 -0.00003 0.00008 0.00000 -0.00002 -0.00001 0.00002 0.00005 0.00000 0.00003 0.00006 -0.00004 0.00006 -0.00001 0.00013 -0.00004 -0.00002 0.00003 0.00001 0.00003 -0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00005 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00008 -0.00002 -0.00003 0.00008 0.00001 -0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00006 0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00002 -0.00004 0.00002 -0.00003 -0.00001 0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00003 -0.00001 -0.00005 -0.00008 0.00000 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0.00115 0.00020 -0.00001 -0.00183 -0.00260 0.00033 -0.00149 -0.00226 0.00031 -0.00151 -0.00228 -0.00086 0.00031 0.00024 -0.00030 0.00087 0.00080 0.00024 0.00140 0.00134 2.80890 2.81379 2.96924 2.94963 2.92732 2.08005 2.97720 2.90997 2.08528 2.94300 2.94481 2.93880 2.08282 2.96567 2.08203 2.08866 2.08807 2.08947 2.08869 2.08566 2.09073 2.09442 2.08988 1.87822 1.71602 1.81499 2.00513 1.82161 2.00660 2.05721 1.78828 1.80461 1.96935 1.99313 1.95460 1.94363 1.76818 1.75928 2.02795 1.89884 1.98891 1.99452 1.86318 1.96072 1.84795 1.79868 2.01350 1.97973 1.65375 1.97692 1.97103 1.97424 1.97979 1.90059 1.80709 1.93640 1.95345 1.92639 1.95777 1.88311 1.79700 1.98998 1.92672 1.92407 1.93558 1.88992 1.84933 1.89233 1.89102 1.94939 1.97517 1.90348 0.35081 -1.60846 2.50487 0.12179 -1.97312 2.24644 -1.36405 0.71213 2.81414 0.50614 2.58232 -1.59886 2.78011 -1.42689 0.67511 -0.65586 1.41252 -2.70346 -2.52058 -0.45220 1.71501 1.48210 -2.73271 -0.56550 -0.90890 -2.96284 1.14947 0.88145 -1.17249 2.93982 3.13178 1.07783 -1.09304 0.11215 -1.95431 2.22436 -1.82631 2.39042 0.28590 2.22731 0.16085 -1.94367 -0.53984 1.51741 -2.60958 1.38875 -2.83720 -0.68099 -2.65927 -0.60203 1.55418 0.97072 3.02685 -1.08051 -0.98193 1.07420 -3.03316 3.13571 -1.09134 1.08448 -0.68698 1.38641 -2.79627 1.15711 -3.05269 -0.95218 -2.87825 -0.80487 1.29563 0.73271 2.81700 -1.33431 -1.11751 0.96678 3.09865 2.92099 -1.27791 0.85397 1.82661 -0.30280 -2.39576 -0.17235 -2.30176 1.88846 -2.36160 1.79217 -0.30079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000289 0.000042 0.006658 0.001047 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.788560e-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 1 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 5 9 3 5 6 10 7 9 11 6 7 8 12 8 13 14 15 16 17 18 19 20 21 1.4867 1.4897 1.5713 1.5605 1.5491 1.1007 1.5754 1.5398 1.1035 1.5575 1.5583 1.555 1.1022 1.5695 1.1018 1.1052 1.1049 1.1057 1.1052 1.1036 1.1064 1.1082 1.106 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 3 3 3 5 5 6 2 2 2 7 7 9 6 6 6 7 7 8 1 1 1 2 2 8 2 2 2 4 4 14 3 3 3 4 4 16 4 4 4 5 5 18 1 1 1 3 3 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 5 6 10 6 10 10 7 9 11 9 11 11 7 8 12 8 12 12 2 8 13 8 13 13 4 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 3 20 21 20 21 21 107.5762 98.3156 104.0122 114.8557 104.3776 114.9193 117.9234 102.466 103.4378 112.8546 114.1896 111.9591 111.345 101.325 100.7927 116.1801 108.8114 113.9427 114.2817 106.7485 112.4339 105.8082 103.0482 115.4196 113.378 94.7322 113.2773 112.9262 113.1124 113.4042 108.9367 103.5219 110.9144 111.9124 110.3888 112.1931 107.9179 102.9592 114.0425 110.3896 110.3177 110.7751 108.3066 105.9694 108.3358 108.3621 111.7383 113.1549 109.0842 -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 = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 9 9 9 5 5 5 5 5 5 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 5 5 5 10 10 10 2 2 2 9 9 9 11 11 11 2 2 2 7 7 7 11 11 11 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 1 1 1 2 2 2 13 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 9 9 9 3 3 3 3 3 3 3 3 3 5 5 5 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 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 8 13 3 20 21 7 9 11 7 9 11 7 9 11 1 8 13 1 8 13 1 8 13 4 14 15 4 14 15 4 14 15 4 16 17 4 16 17 4 16 17 1 20 21 1 20 21 1 20 21 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16 17 5 18 19 5 18 19 5 18 19 4 18 19 4 18 19 4 18 20.3368 -91.9549 143.7781 6.7175 -113.3273 128.4483 -78.202 40.7636 161.2155 28.9629 147.9285 -91.6197 159.3185 -81.7159 38.736 -37.6912 80.9178 -154.9493 -144.554 -25.945 98.1879 84.7419 -156.6491 -32.5163 -52.0458 -169.7168 65.8439 50.5371 -67.1339 168.4268 179.4499 61.779 -62.6603 6.4706 -111.921 127.5005 -104.6428 136.9656 16.3871 127.6703 9.2787 -111.2999 -30.7413 87.0574 -149.3456 79.7843 -162.417 -38.82 -152.2149 -34.4162 89.1808 55.6241 173.4294 -61.876 -56.2741 61.5312 -173.7741 179.6561 -62.5386 62.156 -39.3988 79.3566 -160.2389 66.264 -174.9806 -54.5761 -164.937 -46.1817 74.2229 41.9818 161.5071 -76.3016 -64.0475 55.4778 177.6691 167.3429 -73.1319 49.0595 104.7062 -17.367 -137.2809 -9.8579 -131.9311 108.155 -135.3233 102.6035 -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 = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:7,6,8,9,4,3,2,5,1/rA:21OCCCCCCCCHHHHHHHHHHHH/rB:;s2;;s1s2;s2s4;s3s4;s4s5;s1s3;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403409 0.000000 2.406883 1.571077 0.000000 3.342621 2.275963 2.440432 0.000000 1.444955 1.564781 2.376758 2.437846 0.000000 3.609082 1.542556 2.459764 1.557181 2.441790 0.000000 3.199080 2.447121 1.558452 1.556201 2.914540 2.404466 0.000000 2.466882 2.447509 2.887800 1.554547 1.556314 2.411535 2.521443 0.000000 1.459168 2.438275 1.537598 3.371140 2.363911 3.658973 2.566420 3.127326 0.000000 2.929344 1.090871 2.263832 3.321587 2.263157 2.256472 3.422564 3.432200 2.962572 0.000000 3.320342 2.246217 1.100121 3.283514 3.368686 3.032922 2.220351 3.953942 2.207421 2.545250 0.000000 4.349207 3.319014 3.437571 1.094735 3.430580 2.262551 2.239250 2.237770 4.381051 4.319223 4.176923 0.000000 2.021293 2.285427 3.376454 3.322821 1.096818 3.083897 3.993390 2.251975 3.223534 2.595059 4.279269 4.214080 0.000000 4.135190 2.222516 3.457933 2.237471 2.761541 1.096752 3.417390 2.698149 4.488711 2.678005 4.054719 2.680511 3.041429 0.000000 4.466655 2.222553 2.790886 2.236323 3.443575 1.096631 2.682080 3.421599 4.225043 2.672302 2.986920 2.680821 4.105631 1.767355 0.000000 4.236232 3.131371 2.209787 2.205440 3.907754 2.794355 1.099543 3.493685 3.423778 3.967023 2.381574 2.534392 4.958946 3.826594 2.630260 0.000000 3.271287 3.285978 2.224473 2.215601 3.335557 3.389404 1.098976 2.752696 2.619744 4.277613 2.904953 2.691084 4.412107 4.321064 3.761756 1.765599 0.000000 2.486271 3.247137 3.245612 2.222225 2.199845 3.387970 2.728198 1.100783 3.100433 4.242826 4.327574 2.725027 2.892559 3.783007 4.315314 3.744662 2.499777 0.000000 3.293209 3.169135 3.903877 2.209523 2.213278 2.841536 3.494006 1.097718 4.161583 4.025731 4.938115 2.524741 2.443045 2.699437 3.870564 4.362954 3.744436 1.768468 0.000000 2.044173 2.982409 2.218489 4.360532 3.071342 4.386453 3.517485 4.112183 1.100978 3.132138 2.458297 5.400639 3.713606 5.178717 4.855648 4.234250 3.628629 4.135061 5.091640 0.000000 2.054607 3.354612 2.229126 3.678932 3.077751 4.342781 2.690037 3.419992 1.099352 4.013112 2.844814 4.540322 3.970319 5.209860 4.892161 3.513553 2.283549 3.042026 4.473381 1.805937 0.000000 2.7160866 1.9336329 1.6838343 -9.89832 -9.88951 -9.88847 -9.88079 -0.93454 -0.78625 -0.69407 -0.65003 -0.62282 -0.59935 -0.50707 -0.50046 -0.48177 -0.46660 -0.42448 -0.40508 -0.39042 -0.37356 -0.35867 -0.33997 -0.31835 -0.30475 -0.30173 -0.29238 -0.27963 -0.27289 -0.26186 -0.24830 -0.18121 0.06696 0.07820 0.09974 0.10432 0.11822 0.12270 0.12742 0.13764 0.14455 0.14756 0.15331 0.16616 0.17794 0.18429 0.19328 0.20622 0.21346 0.22370 0.23646 0.24824 0.26115 0.27048 0.29094 0.29647 0.30466 0.31243 0.31866 0.34642 0.35932 0.37445 0.38400 0.40330 0.41837 0.42367 0.43625 0.44263 0.45414 0.46318 0.46561 0.47888 0.50202 0.52280 0.54514 0.54755 0.56498 0.62582 0.64538 0.79424 0.85916 0.90578 0.91599 0.94000 0.99700 1.00770 1.02987 1.03836 1.05052 1.05496 1.08516 1.14388 1.17211 1.18106 1.19280 1.20476 1.23538 1.25253 1.27906 1.38139 1.39697 1.49026 1.79950 22.44563 22.55500 22.58188 22.61272 22.64578 22.66478 22.67400 22.68637 41.57370 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 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 -18.73754 -9.93448 -9.92584 -9.90304 -9.89974 -9.89832 -9.88951 -9.88847 -9.88079 -0.93454 -0.78625 -0.69407 -0.65003 -0.62282 -0.59935 -0.50707 -0.50046 -0.48177 -0.46660 -0.42448 -0.40508 -0.39042 -0.37356 -0.35867 -0.33997 -0.31835 -0.30475 -0.30173 -0.29238 -0.27963 -0.27289 -0.26186 -0.24830 -0.18121 0.06696 0.07820 0.09974 0.10432 0.11822 0.12270 0.12742 0.13764 0.14455 0.14756 0.15331 0.16616 0.17794 0.18429 0.19328 0.20622 0.21346 0.22370 0.23646 0.24824 0.26115 0.27048 0.29094 0.29647 0.30466 0.31243 0.31866 0.34642 0.35932 0.37445 0.38400 0.40330 0.41837 0.42367 0.43625 0.44263 0.45414 0.46318 0.46561 0.47888 0.50202 0.52280 0.54514 0.54755 0.56498 0.62582 0.64538 0.79424 0.85916 0.90578 0.91599 0.94000 0.99700 1.00770 1.02987 1.03836 1.05052 1.05496 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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 H 1S 2S 11 H 1S 2S 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 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 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 H 1S|2S|11 H 1S|2S|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 1.13234 0.85940 0.94500 0.88693 1.09731 1.01242 1.32309 0.30221 0.23086 0.44766 1.17437 0.81407 0.72750 0.58580 0.85891 0.83867 0.91288 0.06714 0.03393 0.23714 1.17434 0.81412 0.72515 0.56960 0.85622 0.90280 0.85864 0.02635 0.20505 0.06622 1.17437 0.81415 0.72593 0.57170 0.89061 0.85354 0.85796 0.18084 0.01590 0.07387 1.17448 0.81405 0.74693 0.54186 0.74593 0.92253 0.87087 0.05189 0.16257 0.09013 1.17431 0.81419 0.72451 0.63073 0.87218 0.92694 0.86166 0.10154 0.27637 0.09586 1.17431 0.81418 0.72414 0.63722 0.87951 0.89047 0.88746 0.15584 0.15990 0.16678 1.17430 0.81417 0.72571 0.62509 0.88776 0.88836 0.89077 0.14469 0.15111 0.16703 1.17442 0.81412 0.74920 0.59986 0.92693 0.70635 0.95870 0.13148 0.07023 0.22519 0.52206 0.21744 0.51863 0.22835 0.52201 0.23623 0.52293 0.22503 0.51797 0.25761 0.51815 0.25699 0.51868 0.25396 0.51758 0.27510 0.51277 0.26005 0.51784 0.25857 0.51994 0.27004 0.51998 0.27233 -1.7151 -1.3173 0.4060 2.2004 -58.1254 -53.3928 -53.1939 -3.9680 0.2638 0.5940 -3.2214 1.5113 1.7101 -3.9680 0.2638 0.5940 -2.7544 4.6696 -2.3192 -2.0369 -8.0385 -0.2836 3.7705 1.1175 2.6430 0.7600 -573.5907 -365.2573 -272.5639 -16.7497 3.0920 3.5919 -3.5585 -1.2570 -3.8145 -160.2019 -137.8691 -109.0116 -0.6879 1.9060 -0.3440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:7,6,8,9,4,3,2,5,1/rA:21OCCCCCCCCHHHHHHHHHHHH/rB:;s2;;s1s2;s2s4;s3s4;s4s5;s1s3;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.445910 0.000000 2.419147 1.571257 0.000000 3.379410 2.285503 2.461317 0.000000 1.486708 1.560474 2.369208 2.444614 0.000000 3.659614 1.549065 2.459090 1.557509 2.456656 0.000000 3.181394 2.453460 1.575419 1.558250 2.888941 2.409808 0.000000 2.540615 2.450399 2.931396 1.555000 1.569540 2.398103 2.531567 0.000000 1.489706 2.442172 1.539769 3.457249 2.401483 3.691290 2.615492 3.269709 0.000000 2.962833 1.100713 2.265911 3.344186 2.257004 2.282130 3.445918 3.434348 2.920582 0.000000 3.352755 2.243553 1.103533 3.282075 3.368137 3.003285 2.236059 3.986808 2.196730 2.551701 0.000000 4.393406 3.336364 3.460695 1.102190 3.452303 2.270557 2.244317 2.245539 4.478297 4.351200 4.170440 0.000000 2.077663 2.263848 3.364706 3.323688 1.101783 3.084517 3.970376 2.247161 3.251565 2.558785 4.271977 4.233125 0.000000 4.199051 2.230309 3.464094 2.235794 2.784893 1.105224 3.425129 2.663868 4.530030 2.701706 4.033974 2.687559 3.046420 0.000000 4.502115 2.225697 2.767502 2.239113 3.454944 1.104859 2.683838 3.416669 4.220833 2.701277 2.918368 2.689458 4.108574 1.798554 0.000000 4.226665 3.152239 2.224451 2.202555 3.895794 2.807354 1.105704 3.501096 3.453388 4.013410 2.388603 2.521692 4.948523 3.845008 2.638173 0.000000 3.197183 3.276543 2.236752 2.225025 3.278607 3.395106 1.105227 2.757520 2.668137 4.279218 2.936649 2.715225 4.360646 4.325030 3.772490 1.787749 0.000000 2.568184 3.285986 3.355780 2.243686 2.210007 3.399095 2.791386 1.103556 3.330125 4.277899 4.440001 2.734684 2.874404 3.755473 4.339792 3.800572 2.558968 0.000000 3.383061 3.117241 3.918567 2.200252 2.218023 2.765379 3.503757 1.106444 4.295048 3.958591 4.929574 2.539568 2.418961 2.575572 3.807801 4.362624 3.779864 1.791397 0.000000 2.117990 2.931611 2.205178 4.411337 3.086665 4.356329 3.561309 4.227833 1.108155 3.008358 2.429330 5.464690 3.711840 5.150698 4.780858 4.257606 3.703074 4.362567 5.183843 0.000000 2.116709 3.393820 2.221112 3.850191 3.192383 4.430077 2.772650 3.690001 1.105978 3.990745 2.776247 4.732365 4.085886 5.322944 4.917789 3.540250 2.393437 3.435906 4.766813 1.803504 0.000000 2.7032842 1.8925290 1.6441610 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3058 LenP2D= 11592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.55D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.568930909208 -386.610042846870 -0.041111937661 -386.734343894598 -0.124301047728 -386.734386258561 -0.000042363964 -386.736215101111 -0.001828842549 -386.736391613250 -0.000176512139 -386.736401096977 -0.000009483728 -386.736493480381 -0.000092383404 -386.736494123383 -0.000000643002 -386.736494096037 0.000000027346 -386.736494141920 -0.000000045883 -386.736494142926 -0.000000001007 -386.736494143049 -0.000000000123 -386.736494143050 0.000000000000 -386.736494143 14 3.850472428801e+02 -1.887601178719e+03 6.222999743960e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22537164. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.74785046e-01 -5.18261737e-01 1.59714943e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.018078461 0.012995691 -0.001577364 -0.004601626 0.003949491 -0.001259887 0.002997334 0.001345703 -0.000932971 -0.001468351 -0.000957175 0.001628250 -0.003047849 -0.002432504 0.001719835 0.000622771 -0.000597469 -0.004068503 -0.006472537 0.001302727 -0.001703181 -0.007937464 -0.000376237 -0.001314403 0.008369778 -0.002803402 0.002760548 0.003738861 0.000310492 0.005467271 0.001411315 -0.000666560 0.001037181 -0.004020188 -0.000204953 -0.002882424 -0.005091572 0.002368223 0.003391618 -0.001012403 0.006038917 0.001100727 -0.001510624 -0.005927832 0.000298201 -0.003833482 -0.002466931 0.001224004 0.002663971 0.000514015 -0.003255357 0.002703732 0.000483628 -0.000888094 -0.004714256 0.003375327 0.001732864 0.002431865 -0.007752453 0.000366247 0.000692264 -0.008498696 -0.002844562 0.018078461 0.004381952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -386.740528494922 -386.740622173136 -0.000093678214 -386.740623068359 -0.000000895223 -386.740623459587 -0.000000391227 -386.740801853921 -0.000178394334 -386.740802270504 -0.000000416583 -386.740802253573 0.000000016931 -386.740802278912 -0.000000025339 -386.740802279374 -0.000000000463 -386.740802279452 -0.000000000078 -386.740802279442 0.000000000010 -386.740802279 11 3.847451607612e+02 -1.879826288299e+03 6.186062897839e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22536619. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -18.742851 -9.936860 -9.929570 -9.904728 -9.902089 -9.900403 -9.893112 -9.891332 -9.884518 -0.917091 -0.784965 -0.690726 -0.649705 -0.621533 -0.596938 -0.504155 -0.501505 -0.478403 -0.463510 -0.420109 -0.405694 -0.387195 -0.373927 -0.352873 -0.338515 -0.317622 -0.305746 -0.301810 -0.292357 -0.277537 -0.273445 -0.260738 -0.250797 -0.185337 0.063200 0.075577 0.097531 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-0.60922 -0.25099 -1.06549 -0.04657 -0.32132 -0.54274 0.01847 0.72531 1.63819 -0.90304 0.56762 0.08888 -1.00087 -0.21280 0.27988 -0.14682 -0.22012 -2.18903 1.60466 0.02536 -0.67744 -1.01428 -0.09378 0.02745 -0.29037 -0.12681 -0.02675 0.03577 -0.03979 -0.08236 -0.07043 0.02586 0.00009 -0.11990 0.00618 -0.02792 0.02854 0.01554 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 H 1S 2S 11 H 1S 2S 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 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 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 H 1S|2S|11 H 1S|2S|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 1.13244 0.85932 0.95029 0.90536 1.08639 0.99466 1.31403 0.31721 0.24288 0.45041 1.17438 0.81408 0.72661 0.58908 0.85683 0.84043 0.90765 0.06541 0.03398 0.22907 1.17437 0.81412 0.72508 0.57305 0.85251 0.89847 0.85557 0.02184 0.20594 0.08246 1.17438 0.81415 0.72565 0.57380 0.88948 0.85315 0.85539 0.18464 0.01497 0.06858 1.17452 0.81405 0.74442 0.55534 0.73967 0.91809 0.86198 0.05290 0.15138 0.09757 1.17433 0.81419 0.72393 0.63848 0.86649 0.92285 0.86068 0.10113 0.27694 0.09402 1.17433 0.81420 0.72301 0.64700 0.87369 0.88843 0.88432 0.14502 0.15060 0.16734 1.17432 0.81418 0.72540 0.62904 0.87919 0.88184 0.89392 0.13865 0.13897 0.18491 1.17445 0.81414 0.74641 0.61410 0.91844 0.69992 0.95599 0.12350 0.07112 0.22382 0.51805 0.22810 0.51754 0.23297 0.51863 0.24367 0.52075 0.23569 0.51468 0.26601 0.51476 0.26296 0.51600 0.26234 0.51445 0.28021 0.51108 0.26052 0.51420 0.27314 0.51654 0.28333 0.51624 0.27685 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C H H H H H H H H H H H H -0.253003 -0.237513 -0.203402 -0.154170 -0.109920 -0.473044 -0.467937 -0.460427 -0.341880 0.253844 0.249489 0.237709 0.243564 0.219313 0.222274 0.221661 0.205342 0.228397 0.212665 0.200130 0.206909 0.00000 -6.99174487e-01 -5.45425337e-01 2.39399679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7771 -1.3863 0.6085 2.3346 -58.1440 -53.2807 -53.5052 -4.2543 0.7743 0.8508 -3.1674 1.6959 1.4714 -4.2543 0.7743 0.8508 -3.7092 4.1085 0.1347 -1.9699 -8.8596 1.1768 3.6388 0.8590 3.4059 1.1554 -592.2930 -371.7062 -272.0785 -12.8301 3.7428 8.8886 -1.1430 -1.4650 -2.0233 -162.4167 -140.7164 -109.4722 1.6272 0.5538 0.9287 0 -386.7408023 5.497E-9 1.271E-4 -2.3548554,1.2608686,1.0939868,-3.1629863,0.5756699,0.6325358 C01 [X(C8H12O1)] -0.6991745 -0.5454253 0.2393997 @ -0.000321743 -0.000351836 -0.000023992 0.000115698 -0.000030082 0.000131986 -0.000132492 -0.000148854 -0.000017851 -0.000116869 -0.000028266 0.000010693 0.000321780 0.000110299 -0.000220810 0.000095250 -0.000095554 -0.000158581 0.000069274 0.000043837 0.000090554 0.000023982 0.000128326 0.000167332 0.000119807 0.000565300 0.000010359 -0.000111001 -0.000025382 0.000037654 0.000005941 0.000037962 0.000013778 0.000019598 0.000025226 -0.000029681 -0.000062668 -0.000060695 0.000103266 -0.000035302 -0.000013663 0.000017987 -0.000070091 -0.000018036 0.000034858 -0.000027015 0.000025432 -0.000067287 0.000000938 -0.000000089 -0.000048465 0.000094049 0.000007415 -0.000019612 -0.000030147 -0.000040966 -0.000130910 0.000013688 -0.000115961 0.000052617 0.000027323 -0.000014413 0.000046106 112.08500000000001 AuxInfo=1/0/N:7,6,8,9,4,3,2,5,1/rA:21OCCCCCCCCHHHHHHHHHHHH/rB:;s2;;s1s2;s2s4;s3s4;s4s5;s1s3;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000260034 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:7,6,8,9,4,3,2,5,1/rA:21OCCCCCCCCHHHHHHHHHHHH/rB:;s2;;s1s2;s2s4;s3s4;s4s5;s1s3;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2232.inp" -scrdir="/scratch/" chk=000260034-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 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 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 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 (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| 0.000756 0.000202 0.009074 0.003180 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.461615e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 489.7340703760 114 264 114 34 34 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 21 21 21 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 0 112.08500000000001 AuxInfo=1/0/N:7,6,8,9,4,3,2,5,1/rA:21OCCCCCCCCHHHHHHHHHHHH/rB:;s2;;s1s2;s2s4;s3s4;s4s5;s1s3;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.445909 0.000000 2.419147 1.571256 0.000000 3.379409 2.285503 2.461316 0.000000 1.486708 1.560473 2.369207 2.444613 0.000000 3.659613 1.549065 2.459090 1.557509 2.456656 0.000000 3.181393 2.453460 1.575419 1.558250 2.888940 2.409807 0.000000 2.540615 2.450399 2.931396 1.554999 1.569540 2.398103 2.531567 0.000000 1.489706 2.442173 1.539769 3.457249 2.401483 3.691290 2.615492 3.269710 0.000000 2.962833 1.100713 2.265911 3.344186 2.257004 2.282129 3.445918 3.434348 2.920583 0.000000 3.352755 2.243554 1.103534 3.282075 3.368136 3.003285 2.236059 3.986808 2.196730 2.551701 0.000000 4.393405 3.336365 3.460694 1.102191 3.452302 2.270557 2.244317 2.245539 4.478297 4.351200 4.170440 0.000000 2.077663 2.263848 3.364706 3.323687 1.101784 3.084517 3.970375 2.247161 3.251565 2.558786 4.271978 4.233126 0.000000 4.199051 2.230309 3.464094 2.235794 2.784893 1.105225 3.425129 2.663868 4.530031 2.701706 4.033974 2.687560 3.046421 0.000000 4.502114 2.225697 2.767501 2.239112 3.454943 1.104859 2.683838 3.416668 4.220833 2.701277 2.918369 2.689458 4.108574 1.798553 0.000000 4.226664 3.152240 2.224451 2.202555 3.895794 2.807354 1.105704 3.501096 3.453388 4.013410 2.388603 2.521692 4.948524 3.845009 2.638173 0.000000 3.197184 3.276543 2.236752 2.225025 3.278606 3.395106 1.105227 2.757520 2.668137 4.279218 2.936649 2.715224 4.360646 4.325030 3.772489 1.787749 0.000000 2.568185 3.285987 3.355780 2.243686 2.210007 3.399095 2.791386 1.103556 3.330126 4.277899 4.440001 2.734684 2.874404 3.755473 4.339792 3.800573 2.558968 0.000000 3.383061 3.117241 3.918566 2.200252 2.218023 2.765379 3.503756 1.106444 4.295048 3.958591 4.929574 2.539568 2.418961 2.575572 3.807800 4.362623 3.779863 1.791397 0.000000 2.117990 2.931611 2.205179 4.411337 3.086665 4.356329 3.561309 4.227834 1.108155 3.008359 2.429330 5.464690 3.711840 5.150698 4.780858 4.257606 3.703075 4.362568 5.183843 0.000000 2.116709 3.393820 2.221113 3.850191 3.192383 4.430077 2.772650 3.690002 1.105978 3.990745 2.776247 4.732365 4.085886 5.322944 4.917789 3.540250 2.393437 3.435906 4.766813 1.803504 0.000000 C8H12O 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 0 112.08500000000001 AuxInfo=1/0/N:7,6,8,9,4,3,2,5,1/rA:21OCCCCCCCCHHHHHHHHHHHH/rB:;s2;;s1s2;s2s4;s3s4;s4s5;s1s3;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.7032845 1.8925292 1.6441613 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= 3081 NPrTT= 15450 LenC2= 3058 LenP2D= 11592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.55D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.579132500889 -386.617970568057 -0.038838067168 -386.738337029440 -0.120366461383 -386.738017113104 0.000319916335 -386.740492839761 -0.002475726656 -386.740661291355 -0.000168451594 -386.740671328723 -0.000010037368 -386.740753193712 -0.000081864990 -386.740753714319 -0.000000520606 -386.740753693529 0.000000020789 -386.740753753118 -0.000000059588 -386.740753754227 -0.000000001109 -386.740753754458 -0.000000000232 -386.740753754453 0.000000000006 -386.740753754456 -0.000000000003 -386.740753754 15 3.847453933392e+02 -1.879826622811e+03 6.186064053414e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22536811. IVT= 59140 IEndB= 59140 NGot= 402653184 MDV= 381106755 LenX= 381106755 LenY= 381093318 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22539814. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.12D-15 1.52D-09 XBig12= 7.11D+01 2.19D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.12D-15 1.52D-09 XBig12= 7.19D+00 3.73D-01. 63 vectors produced by pass 2 Test12= 4.12D-15 1.52D-09 XBig12= 1.96D-02 2.17D-02. 63 vectors produced by pass 3 Test12= 4.12D-15 1.52D-09 XBig12= 3.71D-06 2.40D-04. 32 vectors produced by pass 4 Test12= 4.12D-15 1.52D-09 XBig12= 1.36D-10 1.38D-06. 3 vectors produced by pass 5 Test12= 4.12D-15 1.52D-09 XBig12= 6.27D-15 8.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 287 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.543 -3.475 77.970 -0.503 0.628 73.097 129.648 -3.716 128.605 -2.931 0.545 120.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT553.100S 2018-02-20T12:21:50.000+01:00 -18.74284 -9.93685 -9.92957 -9.90472 -9.90208 -9.90040 -9.89311 -9.89134 -9.88450 -0.91709 -0.78496 -0.69073 -0.64971 -0.62153 -0.59694 -0.50416 -0.50150 -0.47840 -0.46350 -0.42011 -0.40569 -0.38719 -0.37392 -0.35288 -0.33851 -0.31762 -0.30575 -0.30181 -0.29236 -0.27754 -0.27345 -0.26074 -0.25079 -0.18533 0.06320 0.07559 0.09754 0.09810 0.11547 0.12218 0.12379 0.13345 0.14003 0.14636 0.14743 0.16396 0.17229 0.17992 0.18692 0.19965 0.21019 0.22075 0.23528 0.24262 0.25484 0.26085 0.28368 0.29444 0.30263 0.30764 0.32069 0.34027 0.35513 0.36591 0.37940 0.40071 0.41685 0.42458 0.43886 0.44474 0.44962 0.45854 0.46173 0.47700 0.49624 0.52451 0.54291 0.54506 0.56991 0.63070 0.65033 0.80325 0.85163 0.89986 0.91208 0.94484 0.99236 1.00302 1.02736 1.03468 1.04506 1.04931 1.06882 1.14134 1.15814 1.17379 1.18727 1.19786 1.22993 1.24794 1.27493 1.37613 1.38653 1.47912 1.78258 22.44480 22.54820 22.58206 22.61252 22.64330 22.65858 22.66939 22.68114 41.56004 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 O C C C C C C C C H H H H H H H H H H H H -0.253075 -0.237548 -0.203411 -0.154049 -0.109757 -0.473025 -0.468052 -0.460548 -0.341695 0.253836 0.249450 0.237701 0.243561 0.219300 0.222262 0.221690 0.205360 0.228386 0.212665 0.200105 0.206845 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.253075 0.016288 0.046039 0.083652 0.133804 -0.031464 -0.041002 -0.019497 0.065256 0.00000 -6.67329573e-01 -5.74401044e-01 2.61874930e-01 8.25431407e+01 -3.47522546e+00 7.79698541e+01 -5.02650514e-01 6.28259487e-01 7.30968424e+01 -29.2243 -16.0014 -0.0005 -0.0002 0.0006 9.7175 107.3073 299.3113 346.5576 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 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 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