Gaussian 09 GINC-KIMIK2064 CBGUSER 000282881 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.25719999999984 0 1 AuxInfo=1/0/N:10,11,14,8,9,16,15,12,13,7,5,6,4,3,1,2/E:(1,2)(8,9)(15,16)/rA:40SSOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s5s6;s6;s5;s5;s5;s1;s2s12;s8;s3s9;s4s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26611.inp" -scrdir="/scratch/" chk=000282881.chk nprocshared=4 mem=3GB #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 000282881 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 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 6 12 6 13 15 39 16 40 7 9 10 11 7 8 17 18 14 19 20 15 21 22 23 24 25 26 27 28 13 29 30 31 32 16 33 34 35 36 37 38 1.8508 1.8218 1.8402 1.8251 1.438 0.9754 1.4363 0.9756 1.5576 1.5515 1.547 1.5358 1.5208 1.5149 1.1187 1.1144 1.53 1.1177 1.1201 1.5291 1.1057 1.1141 1.0948 1.0936 1.0955 1.0953 1.0974 1.0951 1.5061 1.1087 1.108 1.1082 1.1079 1.5323 1.11 1.1076 1.1111 1.1023 1.1037 1.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 6 15 16 7 7 7 9 9 10 1 1 1 2 2 7 5 5 5 6 6 17 6 6 6 14 14 19 5 5 5 15 15 21 5 5 5 23 23 24 5 5 5 26 26 27 1 1 1 13 13 29 2 2 2 12 12 31 8 8 8 16 16 33 3 3 3 9 9 35 4 4 4 14 14 37 1 2 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 13 39 40 9 10 11 10 11 11 2 7 8 7 8 8 6 17 18 17 18 18 14 19 20 19 20 20 15 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 16 33 34 33 34 34 9 35 36 35 36 36 14 37 38 37 38 38 100.3697 100.739 110.7551 110.6042 112.7468 106.7791 111.9455 108.5041 108.2451 108.4873 105.7181 104.5724 109.5203 110.8677 109.6341 115.9329 120.4032 106.5883 107.1382 108.3567 108.6339 104.6385 115.5213 109.1429 109.1191 109.3895 109.0725 103.9655 114.4847 108.9615 108.8681 110.3078 108.763 105.02 111.3345 112.201 111.4314 107.2896 106.885 107.4232 112.5052 111.3952 111.6317 107.043 106.9383 107.0095 107.8079 107.2641 109.7653 112.4422 112.4471 106.9858 108.2971 107.1629 109.3579 112.4627 112.3076 107.1017 110.5061 110.865 110.9627 108.7588 109.8458 105.777 110.3259 102.0554 109.2237 112.7544 112.5986 109.3421 110.552 108.7008 102.543 112.513 112.4125 109.6167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 12 12 12 6 6 6 13 13 13 6 6 6 39 39 39 40 40 40 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 29 29 29 30 30 30 8 8 8 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 6 6 6 12 12 12 6 6 6 13 13 13 15 15 15 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 2 7 8 13 29 30 1 7 8 12 31 32 9 35 36 14 37 38 6 17 18 6 17 18 6 17 18 15 21 22 15 21 22 15 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 5 17 18 5 17 18 5 17 18 14 19 20 14 19 20 14 19 20 16 33 34 16 33 34 16 33 34 3 35 36 3 35 36 3 35 36 2 31 32 2 31 32 2 31 32 4 37 38 4 37 38 4 37 38 12.7718 129.8696 -105.2704 -35.6458 -156.9584 87.1454 8.7342 -104.0345 126.7003 -33.1497 -154.7039 89.5285 66.8811 -173.0608 -57.3932 58.1887 -65.7718 178.2255 -67.9739 55.7916 167.372 172.9573 -63.2772 48.3032 54.366 178.1315 -70.2881 -50.8534 -174.8888 71.0943 67.2078 -56.8276 -170.8445 -175.2495 60.7152 -53.3017 178.1085 57.8426 -62.663 56.3202 -63.9457 175.5487 -61.0678 178.6662 58.1607 -69.9394 50.2633 169.8249 54.9335 175.1362 -65.3021 172.487 -67.3103 52.2514 173.0162 50.0968 -63.0374 -73.4893 163.5914 50.4572 52.3309 -70.5885 176.2773 57.1175 -179.1618 -66.1631 -58.4544 65.2663 178.265 175.102 -61.1772 51.8214 177.7194 -61.6173 55.6169 54.1281 174.7914 -67.9744 -58.9754 61.6879 178.9221 134.1403 20.7564 -103.5493 -102.5452 144.0709 19.7651 12.1352 -101.2486 134.4456 44.2783 162.5097 -76.5873 162.3079 -79.4608 41.4422 -76.8536 41.3778 162.2808 -179.7415 -58.0016 66.3353 58.3466 -179.9136 -55.5766 -56.9851 64.7548 -170.9082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 240 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 40 40 40 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= 11628 NPrTT= 55684 LenC2= 10675 LenP2D= 33328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.89D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00235 0.00281 0.00334 0.00359 0.00368 0.00388 0.00430 0.00623 0.00709 0.00825 0.01137 0.01210 0.02957 0.03329 0.03523 0.03693 0.04288 0.04348 0.04607 0.04713 0.04766 0.04778 0.04865 0.04953 0.04994 0.05181 0.05337 0.05351 0.05503 0.05543 0.05556 0.05622 0.05761 0.05807 0.05996 0.06195 0.08098 0.08798 0.08981 0.09064 0.09299 0.10027 0.10631 0.10946 0.11059 0.11776 0.11888 0.12060 0.12495 0.12658 0.12979 0.13330 0.13822 0.13962 0.14769 0.15206 0.15479 0.15642 0.15975 0.15996 0.16001 0.16018 0.16029 0.16088 0.16139 0.19344 0.20169 0.20404 0.21947 0.22005 0.22210 0.22572 0.23205 0.23588 0.24286 0.24396 0.26978 0.27561 0.28072 0.29129 0.29159 0.29519 0.29896 0.30023 0.30589 0.31559 0.31648 0.31873 0.32102 0.32224 0.32489 0.32615 0.32695 0.32769 0.32827 0.32880 0.32896 0.32949 0.33030 0.33256 0.33492 0.33870 0.33985 0.34130 0.34216 0.34262 0.34340 0.34415 0.39906 0.40201 0.45604 0.51942 0.52259 RFO step: Lambda=-5.96420463D-08. 1 2 3 0.00081036 0.00000130 0.00000000 0.00000127 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.66368 3.55843 3.66751 3.57126 2.78791 1.87270 2.78324 1.87252 2.97210 2.96021 2.94727 2.93187 2.94508 2.92471 2.09804 2.09002 2.91334 2.09617 2.09591 2.91172 2.10220 2.08695 2.09109 2.08980 2.08966 2.08937 2.08619 2.09208 2.89037 2.08655 2.08120 2.08723 2.08197 2.91022 2.08985 2.09698 2.08344 2.09726 2.10299 2.08514 1.69374 1.71025 1.89591 1.89342 1.99205 1.83960 1.96304 1.89875 1.88652 1.87967 1.85660 1.81040 1.93383 1.94741 1.89551 2.01305 2.13899 1.87409 1.87453 1.86519 1.84941 1.84187 2.03061 1.88329 1.87923 1.89684 1.90451 1.86240 2.04090 1.86545 1.93270 1.88759 1.87753 1.85030 1.93238 1.95616 1.92812 1.88442 1.88289 1.87727 1.95970 1.93966 1.91884 1.87557 1.87706 1.89044 1.87255 1.85328 1.91506 1.95001 1.95145 1.91816 1.89009 1.85257 1.90423 1.95359 1.94178 1.91866 1.94978 1.91707 1.90233 1.90005 1.91179 1.88158 1.94444 1.80796 1.92544 1.95006 1.94225 1.88872 1.96091 1.93025 1.81820 1.92605 1.93632 1.88836 0.31586 2.37186 -1.74121 -0.75059 -2.83813 1.37288 0.09927 -1.86372 2.18153 -0.61141 -2.71188 1.50460 1.01948 3.11837 -1.14681 1.03410 -1.12660 3.13135 -1.29425 0.87155 2.84528 2.90656 -1.21082 0.76291 0.86319 3.02899 -1.28046 -0.96108 -3.07799 1.19747 1.08756 -1.02935 -3.03708 3.12392 1.00702 -1.00071 3.01529 0.91006 -1.18315 0.87199 -1.23325 2.95673 -1.16876 3.00919 0.91598 -1.19115 0.91028 3.00309 1.02396 3.12539 -1.06499 3.07266 -1.10909 0.98371 2.96656 0.79673 -1.16145 -1.32479 2.78857 0.83039 0.84873 -1.32110 3.00391 0.90792 3.04394 -1.23498 -1.12528 1.01074 3.01501 2.95758 -1.18959 0.81467 3.10486 -1.06805 0.98981 0.97596 3.08624 -1.13909 -1.04867 1.06161 3.11946 3.09812 1.08513 -1.02829 -1.07981 -3.09280 1.07696 0.91166 -1.10133 3.06843 0.90205 2.93830 -1.19058 2.92655 -1.32039 0.83391 -1.19846 0.83779 2.99209 -3.14005 -0.97702 1.11576 1.02299 -3.09716 -1.00439 -1.03049 1.13254 -3.05786 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00003 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00040 -0.00050 0.00011 0.00010 0.00008 0.00026 0.00025 0.00024 0.00020 0.00019 0.00017 0.00016 0.00021 0.00015 0.00011 0.00017 0.00010 0.00004 0.00009 0.00002 0.00001 0.00019 0.00008 -0.00014 0.00004 -0.00006 -0.00003 0.00015 0.00005 -0.00054 -0.00043 -0.00041 -0.00071 -0.00060 -0.00058 -0.00067 -0.00056 -0.00054 -0.00010 -0.00024 -0.00012 -0.00019 -0.00033 -0.00021 -0.00021 -0.00034 -0.00022 -0.00003 -0.00012 -0.00013 -0.00013 -0.00022 -0.00024 0.00007 -0.00001 -0.00003 -0.00018 -0.00011 -0.00006 -0.00007 0.00000 0.00006 -0.00014 -0.00007 -0.00002 -0.00012 -0.00010 -0.00008 -0.00007 -0.00005 -0.00002 -0.00007 -0.00006 -0.00003 3.66356 3.55834 3.66745 3.57122 2.78788 1.87271 2.78326 1.87250 2.97200 2.96014 2.94725 2.93192 2.94511 2.92482 2.09802 2.09003 2.91339 2.09620 2.09590 2.91169 2.10218 2.08697 2.09107 2.08979 2.08963 2.08935 2.08618 2.09206 2.89041 2.08655 2.08116 2.08722 2.08196 2.91020 2.08984 2.09696 2.08347 2.09725 2.10298 2.08514 1.69386 1.71031 1.89591 1.89350 1.99195 1.83967 1.96306 1.89862 1.88661 1.87972 1.85658 1.81026 1.93399 1.94732 1.89570 2.01296 2.13889 1.87407 1.87455 1.86512 1.84953 1.84194 2.03078 1.88326 1.87914 1.89684 1.90438 1.86247 2.04074 1.86541 1.93267 1.88766 1.87759 1.85042 1.93239 1.95620 1.92806 1.88440 1.88289 1.87728 1.95977 1.93967 1.91886 1.87557 1.87702 1.89037 1.87261 1.85335 1.91504 1.94999 1.95137 1.91817 1.89007 1.85263 1.90417 1.95360 1.94171 1.91874 1.94980 1.91709 1.90237 1.89993 1.91177 1.88165 1.94453 1.80803 1.92529 1.94996 1.94227 1.88877 1.96090 1.93026 1.81817 1.92606 1.93631 1.88838 0.31556 2.37139 -1.74180 -0.75031 -2.83789 1.37309 0.09951 -1.86325 2.18204 -0.61146 -2.71196 1.50442 1.01517 3.11404 -1.15112 1.03529 -1.12542 3.13251 -1.29455 0.87105 2.84486 2.90644 -1.21115 0.76266 0.86295 3.02855 -1.28083 -0.96150 -3.07837 1.19699 1.08707 -1.02979 -3.03762 3.12348 1.00662 -1.00121 3.01540 0.91016 -1.18306 0.87225 -1.23300 2.95697 -1.16856 3.00938 0.91616 -1.19099 0.91050 3.00323 1.02408 3.12556 -1.06489 3.07270 -1.10900 0.98373 2.96656 0.79691 -1.16136 -1.32492 2.78861 0.83034 0.84869 -1.32096 3.00396 0.90738 3.04351 -1.23539 -1.12598 1.01014 3.01443 2.95691 -1.19015 0.81413 3.10476 -1.06829 0.98969 0.97577 3.08590 -1.13930 -1.04887 1.06126 3.11924 3.09809 1.08501 -1.02843 -1.07994 -3.09302 1.07673 0.91173 -1.10135 3.06840 0.90187 2.93819 -1.19064 2.92647 -1.32039 0.83397 -1.19861 0.83771 2.99207 -3.14017 -0.97712 1.11568 1.02292 -3.09721 -1.00441 -1.03056 1.13249 -3.05789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.004633 0.000810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.106845e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 6 12 6 13 15 39 16 40 7 9 10 11 7 8 17 18 14 19 20 15 21 22 23 24 25 26 27 28 13 29 30 31 32 16 33 34 35 36 37 38 1.9387 1.883 1.9408 1.8898 1.4753 0.991 1.4728 0.9909 1.5728 1.5665 1.5596 1.5515 1.5585 1.5477 1.1102 1.106 1.5417 1.1092 1.1091 1.5408 1.1124 1.1044 1.1066 1.1059 1.1058 1.1056 1.104 1.1071 1.5295 1.1042 1.1013 1.1045 1.1017 1.54 1.1059 1.1097 1.1025 1.1098 1.1129 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 6 15 16 7 7 7 9 9 10 1 1 1 2 2 7 5 5 5 6 6 17 6 6 6 14 14 19 5 5 5 15 15 21 5 5 5 23 23 24 5 5 5 26 26 27 1 1 1 13 13 29 2 2 2 12 12 31 8 8 8 16 16 33 3 3 3 9 9 35 4 4 4 14 14 37 1 2 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 13 39 40 9 10 11 10 11 11 2 7 8 7 8 8 6 17 18 17 18 18 14 19 20 19 20 20 15 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 16 33 34 33 34 34 9 35 36 35 36 36 14 37 38 37 38 38 97.0444 97.9904 108.6274 108.4847 114.1361 105.4016 112.4739 108.7906 108.0896 107.697 106.3756 103.7283 110.8005 111.5785 108.6048 115.3391 122.5551 107.3775 107.4024 106.8676 105.9631 105.5315 116.3455 107.9046 107.6721 108.6808 109.1206 106.7077 116.9349 106.8826 110.7355 108.1508 107.5744 106.0141 110.7175 112.0795 110.473 107.9692 107.8816 107.5595 112.2823 111.1344 109.9414 107.4624 107.5474 108.314 107.2893 106.1849 109.7251 111.7275 111.8101 109.9026 108.2939 106.1443 109.1042 111.9326 111.2561 109.9313 111.7144 109.8401 108.9955 108.8651 109.5373 107.8065 111.4081 103.5887 110.3195 111.73 111.2827 108.2158 112.352 110.595 104.1752 110.3547 110.9428 108.1952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 12 12 12 6 6 6 13 13 13 6 6 6 39 39 39 40 40 40 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 29 29 29 30 30 30 8 8 8 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 6 6 6 12 12 12 6 6 6 13 13 13 15 15 15 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 2 7 8 13 29 30 1 7 8 12 31 32 9 35 36 14 37 38 6 17 18 6 17 18 6 17 18 15 21 22 15 21 22 15 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 5 17 18 5 17 18 5 17 18 14 19 20 14 19 20 14 19 20 16 33 34 16 33 34 16 33 34 3 35 36 3 35 36 3 35 36 2 31 32 2 31 32 2 31 32 4 37 38 4 37 38 4 37 18.0976 135.8975 -99.7641 -43.0057 -162.6129 78.6605 5.6876 -106.783 124.9926 -35.0312 -155.3791 86.2071 58.412 178.6697 -65.7074 59.2497 -64.5493 179.4131 -74.1551 49.9359 163.0224 166.5338 -69.3751 43.7114 49.4574 173.5484 -73.3651 -55.0661 -176.3558 68.6098 62.3123 -58.9773 -174.0118 178.9876 57.6979 -57.3365 172.7636 52.1425 -67.7893 49.9612 -70.6599 169.4082 -66.965 172.4139 52.4821 -68.2478 52.1554 172.0641 58.6687 179.0718 -61.0194 176.0506 -63.5463 56.3625 169.9711 45.649 -66.546 -75.9047 159.7731 47.5781 48.6286 -75.6936 172.1114 52.0199 174.4048 -70.7594 -64.4736 57.9114 172.7471 169.4567 -68.1583 46.6774 177.8956 -61.1945 56.7119 55.9184 176.8283 -65.2653 -60.0842 60.8257 178.732 177.5093 62.1735 -58.9169 -61.8683 -177.2042 61.7055 52.234 -63.1018 175.8078 51.6838 168.3523 -68.2155 167.6788 -75.6527 47.7795 -68.6668 48.0017 171.4339 -179.9115 -55.9788 63.9284 58.613 -177.4543 -57.5471 -59.0426 64.89 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.25719999999984 AuxInfo=1/0/N:10,11,14,8,9,16,15,12,13,7,5,6,4,3,1,2/E:(1,2)(8,9)(15,16)/rA:40SSOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s5s6;s6;s5;s5;s5;s1;s2s12;s8;s3s9;s4s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.942307 0.000000 5.075822 5.707513 0.000000 5.409429 5.390264 5.719692 0.000000 4.182087 3.498176 3.687994 6.877806 0.000000 1.850802 1.840211 4.134337 5.012578 2.671452 0.000000 2.674807 2.773607 3.891013 6.334745 1.557640 1.520779 0.000000 2.755714 2.748558 3.312926 3.786149 3.202188 1.514866 2.573432 0.000000 4.833340 4.407114 2.435848 6.419559 1.551513 3.305824 2.588884 3.108138 0.000000 5.100221 4.719656 4.488208 8.370019 1.546951 3.932475 2.492091 4.642184 2.514699 0.000000 4.868804 3.133838 4.804635 7.002253 1.535843 3.160679 2.563821 3.676564 2.501617 2.501725 0.000000 1.821813 2.706504 6.631065 5.538911 5.297475 2.821049 3.914088 3.715721 6.121685 6.286419 5.519678 0.000000 2.695480 1.825080 6.949274 6.108766 4.859283 2.822927 3.725551 3.942241 5.908860 5.816071 4.712638 1.506099 0.000000 3.183095 3.194349 4.408230 2.440559 4.679946 2.575443 3.949723 1.530000 4.561329 6.140676 4.919215 3.583250 4.043019 0.000000 4.852829 5.304273 1.437965 6.611903 2.590705 3.783891 3.040772 3.472782 1.529080 3.109485 3.900991 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0.990990 7.752564 4.152449 5.785366 5.044478 5.210286 2.659113 4.570434 5.054642 8.518095 8.642920 6.429321 2.023000 6.362720 4.735699 5.964648 4.913832 4.443050 2.485743 2.897860 4.312158 4.515043 5.668046 5.205246 6.082126 4.939849 9.355428 8.675510 9.540537 8.845899 6.905535 7.239333 2.872026 2.429238 6.098216 5.830047 0.000000 5.672132 5.326776 7.769784 0.990897 7.237289 5.214668 6.639737 4.102272 7.071491 8.764688 7.128643 5.349762 5.918440 2.678165 7.604288 2.019040 6.973022 7.347175 4.275306 4.620831 7.838371 6.108654 9.383924 9.110366 9.147108 6.178218 7.498187 7.913376 6.156427 4.381748 5.969553 6.977993 3.017850 2.509603 7.090018 8.641749 2.423348 2.875835 8.349418 0.000000 0.4268809 0.2946681 0.2195244 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= 219 219 220 220 220 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 55684 LenC2= 10560 LenP2D= 32670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.31D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1416.79782574841 -1416.89359484825 -0.095769099832 -1417.19329068531 -0.299695837061 -1417.19645955625 -0.003168870940 -1417.20508129950 -0.008621743257 -1417.20519585944 -0.000114559940 -1417.20521274938 -0.000016889936 -1417.20541618036 -0.000203430985 -1417.20541636091 -0.000000180550 -1417.20541652890 -0.000000167988 -1417.20541670932 -0.000000180421 -1417.20541671298 -0.000000003655 -1417.20541671312 -0.000000000136 -1417.20541671312 -0.000000000006 -1417.20541671314 -0.000000000023 -1417.20541671 15 1.412763438605e+03 -6.412784272062e+03 2.046449691049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.46785173e-01 8.96659040e-01 -7.50265092e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001297044 -0.002823163 0.044279899 0.000439991 0.005087204 -0.044393530 -0.017808501 -0.018146403 0.012785723 -0.022163473 -0.015932132 0.004972229 0.003021155 -0.000354127 -0.003326209 0.002236583 -0.000044501 0.002414818 0.020085339 0.005507600 0.010629259 0.004476308 -0.018803269 -0.002145764 0.001236913 0.001181632 -0.007612625 -0.000924406 0.001147055 -0.000595621 0.000712553 0.005047107 -0.003018017 -0.026500033 0.001360488 0.004515305 -0.004781073 0.025035154 -0.002480069 0.000315939 -0.002784380 0.003014931 0.000618169 0.003794438 0.005921705 0.001219948 -0.000662110 0.006210798 -0.004079240 0.004167341 -0.004457296 -0.002715464 -0.004671220 -0.001312140 -0.009712848 0.003279555 0.002743852 -0.002438717 0.004683597 -0.004958223 0.003320065 0.002116913 -0.000809156 0.008395896 0.001290683 0.005881759 0.005167971 -0.003251976 -0.004927608 0.000479273 -0.002400049 0.008311406 -0.001957967 0.007015767 0.000025241 -0.004937243 -0.002947830 -0.002641910 -0.001442471 0.003874819 0.000261211 0.008127524 -0.003372796 -0.002290429 0.002847090 -0.000434294 -0.001836379 0.002535273 0.002031256 -0.002654353 0.000481244 -0.002346793 0.001409500 -0.001583300 -0.002939585 0.002665887 0.002827400 -0.002078374 -0.000238910 0.002370715 -0.000025622 -0.002812122 0.007948525 -0.001544102 -0.004961539 0.005547520 0.004357549 0.001760427 0.009138752 0.001525245 -0.001628113 0.005636807 0.004003204 -0.001742906 0.004427960 -0.008499105 -0.007762669 -0.003867220 0.007555224 -0.009198360 0.044393530 0.008880538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1417.23106331437 -1417.23107117919 -0.000007864825 -1417.23107115365 0.000000025539 -1417.23107126057 -0.000000106921 -1417.23107126593 -0.000000005356 -1417.23107126633 -0.000000000403 -1417.23107126643 -0.000000000095 -1417.23107126642 0.000000000004 -1417.23107127 8 1.411782144961e+03 -6.304796846596e+03 1.992830348784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.080795 -88.079043 -18.756860 -18.751496 -9.975584 -9.941530 -9.939083 -9.938900 -9.937079 -9.924336 -9.908249 -9.905240 -9.896543 -9.891161 -9.887789 -9.882354 -7.681663 -7.679863 -5.705112 -5.703345 -5.700669 -5.698801 -5.690369 -5.688611 -0.921826 -0.916748 -0.783894 -0.751560 -0.723362 -0.684461 -0.666295 -0.659543 -0.622339 -0.611463 -0.603923 -0.567715 -0.545353 -0.539322 -0.499223 -0.471274 -0.449089 -0.446238 -0.434247 -0.420689 -0.417440 -0.409335 -0.405259 -0.393789 -0.384838 -0.376816 -0.365774 -0.358597 -0.354353 -0.349461 -0.337460 -0.332744 -0.325727 -0.316915 -0.316783 -0.312346 -0.300594 -0.295262 -0.291143 -0.282755 -0.275092 -0.267072 -0.263970 -0.257899 -0.215411 -0.211147 -0.196129 -0.194230 -0.034349 0.001897 0.011914 0.029254 0.037490 0.043804 0.065386 0.083062 0.090158 0.091615 0.096057 0.106790 0.110152 0.116639 0.120253 0.124515 0.129782 0.134839 0.141780 0.145715 0.149334 0.151274 0.162181 0.164425 0.174686 0.179539 0.182142 0.185494 0.190197 0.199466 0.199697 0.203095 0.209755 0.216580 0.224198 0.225153 0.239691 0.241539 0.250055 0.258567 0.265265 0.271789 0.280221 0.283049 0.286991 0.297912 0.305768 0.312707 0.315303 0.332002 0.344521 0.348207 0.351779 0.362248 0.369702 0.370669 0.381218 0.391984 0.398573 0.402710 0.420867 0.429808 0.439205 0.451345 0.465166 0.473855 0.479203 0.496095 0.499451 0.503924 0.519631 0.555916 0.558681 0.577974 0.587817 0.609834 0.653043 0.665025 0.665565 0.668689 0.679749 0.700413 0.717142 0.746302 0.784598 0.807878 0.836098 0.844225 0.852041 0.856178 0.875108 0.895967 0.898091 0.931051 0.935871 0.952988 0.965468 0.967518 0.991366 1.005828 1.014108 1.015450 1.032318 1.057764 1.064446 1.081189 1.088680 1.097517 1.105331 1.112307 1.142155 1.153771 1.173356 1.175028 1.177634 1.203864 1.225875 1.227251 1.256394 1.261630 1.292608 1.334070 1.338376 1.408072 1.435757 1.487400 1.657660 1.679139 5.141780 5.181360 5.189900 5.214939 5.270584 5.301386 7.459760 7.470818 22.455886 22.494871 22.505099 22.559169 22.589363 22.604200 22.638737 22.650100 22.656945 22.684098 22.692406 22.704861 41.492723 41.492906 191.702791 191.714185 121.096114 121.096175 29.119020 29.119095 15.961421 15.959700 15.957749 15.956964 15.959932 15.961342 15.956753 15.956733 15.956480 15.956510 15.956253 15.956137 18.392935 18.393002 17.453199 17.453164 17.459787 17.459856 17.473377 17.473254 2.540868 2.544340 1.503242 1.386961 1.422226 1.493060 2.113754 1.559047 1.348818 1.479359 1.829550 1.489795 1.446550 1.638334 1.561343 1.402022 1.354386 1.225389 1.164655 1.057911 1.129630 1.230669 1.186435 1.108821 1.159377 1.289384 1.207915 1.226730 1.211720 1.208328 1.374308 1.224519 1.263538 1.338492 1.305863 1.395033 1.421851 1.240815 1.594248 1.409269 1.522015 1.896487 1.901936 1.776000 2.215696 2.226494 1.893038 1.885904 1.973190 2.007481 2.193986 1.909907 1.461341 1.452131 1.194872 1.319571 1.184627 1.148761 1.364389 1.142436 1.274592 1.245640 1.299602 1.358049 1.191826 1.232475 1.390747 1.217336 1.197797 1.137003 1.463007 1.231734 1.179935 1.116206 1.359019 1.247924 1.339142 1.276685 1.321062 1.546644 1.416685 1.551063 1.463406 1.458153 1.613749 1.552716 1.653605 1.334104 1.550937 1.354350 1.360571 1.507668 1.547721 1.269745 1.500897 1.686990 1.495925 1.709914 1.560448 1.629918 1.707562 1.508008 1.653711 1.700463 2.102015 2.145210 2.468458 1.880306 2.494099 2.366035 1.790930 2.308673 1.903530 2.254841 2.148812 2.252981 2.416999 2.167383 2.045742 2.142116 2.316401 2.114206 2.161747 2.342740 2.451964 2.279304 2.489637 2.594070 2.463847 2.437230 2.488354 2.602429 2.610808 2.650638 2.786695 2.784152 3.121988 3.194651 2.952064 2.940889 2.913764 2.925138 3.087876 3.004869 3.142094 3.016759 2.880712 2.866389 2.806527 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0.00281 -0.00150 0.00826 -0.08691 0.03080 -0.43105 -0.51369 -0.31082 -0.07389 -1.75771 -0.13352 0.45366 0.15670 -0.43837 -0.00909 0.23825 0.28087 0.40700 0.05354 -0.51290 -0.27924 -0.13928 0.27691 -0.09301 -0.01470 -0.02228 -0.07682 0.20666 -0.20167 0.01182 0.12835 0.02617 0.10352 0.19544 -0.02736 0.03190 -0.00261 0.07444 0.13067 0.19402 0.11627 0.06260 0.11206 0.13666 0.02476 0.08931 -0.33760 -0.12595 -0.00655 -0.01034 0.00401 0.00698 0.01859 -0.00797 -0.01567 -0.01005 -0.01614 -0.00264 0.00413 0.00769 -0.00455 -0.00170 -0.00874 -0.00117 0.01936 0.02807 -0.01449 0.00875 -0.02180 -0.01058 -0.00301 -0.00258 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74107 1.22731 0.97839 1.00765 1.07334 0.86560 1.79498 1.80566 1.79389 0.21171 0.21017 0.21261 0.65224 0.78781 0.62900 0.48516 0.78209 0.51109 0.74106 1.22732 0.97822 1.00790 1.07087 0.86880 1.80349 1.79617 1.79492 0.21042 0.21162 0.21231 0.76057 0.66612 0.64393 0.73265 0.53750 0.53508 1.13238 0.85946 0.94855 0.90834 1.17058 1.01219 1.24645 0.37697 0.32206 0.45820 1.13238 0.85947 0.94912 0.90510 0.99518 1.21670 1.21807 0.28277 0.45605 0.41847 1.17442 0.81402 0.72482 0.49782 0.84435 0.84468 0.85682 -0.02037 -0.02760 -0.05792 1.17470 0.81377 0.69914 0.88436 0.85834 0.84322 0.73835 0.15962 0.20309 0.22754 1.17435 0.81403 0.72121 0.65100 0.82674 0.92403 0.88951 -0.04575 0.21544 0.17190 1.17431 0.81410 0.72378 0.61729 0.88679 0.84828 0.91934 0.08661 0.06544 0.17567 1.17432 0.81412 0.72401 0.64853 0.91853 0.87047 0.86849 0.18323 0.14205 0.09939 1.17428 0.81423 0.72404 0.72212 0.87788 0.90632 0.91374 0.17703 0.22606 0.22280 1.17426 0.81424 0.72306 0.72080 0.91690 0.92346 0.86318 0.20512 0.24158 0.14330 1.17436 0.81421 0.72069 0.75188 0.86573 0.89115 0.87978 0.15711 0.22745 0.15662 1.17437 0.81420 0.72196 0.74471 0.88476 0.88122 0.86539 0.23214 0.15255 0.13869 1.17428 0.81416 0.72315 0.62203 0.86336 0.87324 0.93141 0.15022 0.04095 0.17193 1.17441 0.81422 0.74116 0.62079 0.95737 0.70478 0.91702 0.26317 0.04911 0.12134 1.17443 0.81421 0.74066 0.62101 0.71489 0.90718 0.95207 0.04910 0.13104 0.23458 0.51211 0.27384 0.51045 0.24515 0.51259 0.28457 0.51122 0.26408 0.51282 0.30074 0.51668 0.24474 0.51111 0.27655 0.51249 0.26973 0.51105 0.26898 0.51284 0.27870 0.50918 0.25967 0.51096 0.28497 0.50706 0.22477 0.51053 0.21337 0.50749 0.23180 0.50942 0.21767 0.50945 0.26120 0.50983 0.29680 0.51899 0.26243 0.51710 0.27701 0.51491 0.30603 0.51635 0.26260 0.49110 0.17885 0.49151 0.18024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.230224 0.201049 -0.435173 -0.433317 0.348954 -0.602138 -0.342473 -0.311595 -0.443148 -0.758493 -0.725896 -0.638977 -0.610009 -0.364726 -0.363374 -0.339171 0.214052 0.244398 0.202843 0.224700 0.186435 0.238577 0.212331 0.217781 0.219978 0.208464 0.231153 0.204066 0.268172 0.276105 0.260705 0.272910 0.229351 0.193368 0.218583 0.205886 0.179055 0.221049 0.330051 0.328249 0.00000 5.89847485e-01 1.42837113e+00 -7.18652668e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4992 3.6306 -1.8266 4.3319 -106.2791 -124.9627 -119.4408 -14.8503 0.1237 7.1373 10.6150 -8.0685 -2.5466 -14.8503 0.1237 7.1373 76.5004 7.9271 -17.5740 25.7998 22.5974 -25.3644 -1.8436 -28.3159 -13.9366 8.8501 -3577.1802 -2582.5021 -955.8154 -198.7723 -25.1479 -60.1775 27.8170 -52.0178 5.7439 -1120.4438 -746.9143 -603.1487 54.8424 -103.5143 86.4463 0 -1417.2310713 4.649E-9 1.123E-5 7.8920299,-5.9987032,-1.8933267,-11.0408624,0.0919623,5.3063903 C01 [X(C12H24O2S2)] 0.5898475 1.4283711 -0.7186527 @ 0.000011220 0.000005594 -0.000007633 0.000017069 0.000011282 -0.000005591 0.000031421 0.000000126 0.000023097 -0.000012686 0.000020773 0.000005660 -0.000033181 0.000000478 0.000023043 -0.000001792 -0.000021368 0.000011270 0.000004160 -0.000006839 -0.000021741 0.000019472 0.000019129 -0.000005488 0.000022599 -0.000007914 0.000007978 0.000010298 -0.000018282 0.000009206 -0.000001005 0.000000953 -0.000015024 0.000018512 0.000028730 -0.000008918 -0.000028016 -0.000000151 0.000013705 -0.000012195 -0.000014834 -0.000007201 -0.000005238 0.000011868 0.000010339 -0.000000123 0.000001403 0.000004655 0.000005311 -0.000007139 -0.000006341 0.000016021 0.000010659 0.000002644 -0.000001977 -0.000002431 -0.000004088 -0.000005781 -0.000002465 0.000004295 -0.000007479 0.000006508 0.000009021 -0.000016931 0.000007687 0.000000962 -0.000002540 -0.000000029 -0.000002670 0.000008444 -0.000003380 -0.000002032 -0.000003359 -0.000011766 -0.000007201 -0.000003337 -0.000003732 -0.000009218 0.000001678 -0.000010612 -0.000009553 -0.000010498 -0.000002613 -0.000002380 -0.000003082 0.000003095 0.000000027 0.000014273 0.000007733 0.000004831 0.000004091 0.000006485 -0.000004351 0.000007875 -0.000006973 -0.000004181 0.000002122 -0.000006949 0.000008419 0.000001036 -0.000009680 0.000007069 -0.000010887 0.000004529 -0.000012596 0.000000839 0.000002665 -0.000006994 -0.000004868 0.000003219 0.000007358 -0.000003245 0.000003882 0.000004348 -0.000025179 -0.000007856 -0.000021191 -0.000003040 -0.000011784 0.000006464 240.25719999999984 AuxInfo=1/0/N:10,11,14,8,9,16,15,12,13,7,5,6,4,3,1,2/E:(1,2)(8,9)(15,16)/rA:40SSOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s5s6;s6;s5;s5;s5;s1;s2s12;s8;s3s9;s4s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000282881 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H24O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.25719999999984 0 1 AuxInfo=1/0/N:10,11,14,8,9,16,15,12,13,7,5,6,4,3,1,2/E:(1,2)(8,9)(15,16)/rA:40SSOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s5s6;s6;s5;s5;s5;s1;s2s12;s8;s3s9;s4s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27428.inp" -scrdir="/scratch/" chk=000282881-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 000282881 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 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000447 0.000088 0.074305 0.027261 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.282269e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1482.9532561635 224 504 224 72 72 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.25719999999984 AuxInfo=1/0/N:10,11,14,8,9,16,15,12,13,7,5,6,4,3,1,2/E:(1,2)(8,9)(15,16)/rA:40SSOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s5s6;s6;s5;s5;s5;s1;s2s12;s8;s3s9;s4s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.105941 0.000000 6.190579 6.797116 0.000000 5.528086 5.592013 7.130431 0.000000 4.292893 3.684366 3.930332 7.047930 0.000000 1.938734 1.940764 5.179660 5.125494 2.745972 0.000000 2.760725 2.901750 4.533773 6.462285 1.572769 1.558469 0.000000 2.878387 2.842270 4.586021 3.865307 3.266540 1.547689 2.624641 0.000000 4.984026 4.719084 2.492001 6.716199 1.566477 3.472462 2.634825 3.306802 0.000000 5.161977 4.804473 4.482719 8.560867 1.559629 3.976449 2.491779 4.734408 2.541693 0.000000 5.024704 3.321703 5.008687 7.121688 1.551476 3.218609 2.597346 3.647920 2.523924 2.512097 0.000000 1.883040 2.779481 7.801596 5.518188 5.455139 2.863557 4.036968 3.727912 6.323059 6.395652 5.722926 0.000000 2.756304 1.889829 8.061175 6.229209 5.062143 2.890967 3.857294 4.009680 6.184724 5.918566 4.993668 1.529520 0.000000 3.261897 3.351144 5.762289 2.503210 4.786972 2.624853 4.015234 1.541674 4.789494 6.251141 4.988956 3.547237 4.126036 0.000000 5.108717 5.707346 1.475298 7.080845 2.648515 4.085560 3.184780 3.884309 1.540817 3.136465 3.956584 6.742630 6.892168 5.267313 0.000000 4.696393 4.693528 5.756029 1.472828 5.639209 3.970776 5.170078 2.550540 5.245061 7.153792 5.786676 5.042292 5.622494 1.540024 5.649727 0.000000 2.712409 3.836044 4.091145 6.656354 2.179278 2.159991 1.110235 2.969469 2.773611 2.763497 3.526188 4.361652 4.509354 4.300081 2.733636 5.371755 0.000000 2.911809 2.904567 5.501714 7.263476 2.176534 2.144787 1.105989 3.522725 3.537741 2.540199 2.921640 3.939898 3.518706 4.766519 4.083027 6.055188 1.764490 0.000000 3.853371 2.953655 4.475207 4.124307 3.027751 2.163643 2.919486 1.109246 2.940830 4.584696 3.043703 4.533951 4.507873 2.168561 3.875142 2.747917 3.476355 3.825501 0.000000 3.123897 3.824157 3.703154 4.155257 3.307050 2.160476 2.750940 1.109110 2.962280 4.660715 4.062567 4.385078 4.855696 2.174178 3.130261 2.788199 2.694735 3.781090 1.779869 0.000000 6.050893 5.468162 2.742186 7.508837 2.168758 4.459980 3.557667 4.277599 1.112436 2.722940 2.693188 7.316683 7.042711 5.718625 2.163227 6.042681 3.770781 4.316896 3.718446 3.995699 0.000000 4.907599 4.476858 2.654273 5.747654 2.213250 3.289202 2.967918 2.668850 1.104365 3.511553 2.747250 6.101131 6.040917 4.018273 2.149727 4.278124 3.209378 3.985499 2.123177 2.383383 1.770587 0.000000 6.200575 5.635696 4.465638 9.163146 2.208611 4.886754 3.477820 5.442608 2.706649 1.106557 2.815705 7.422987 6.898052 6.975238 3.343672 7.720905 3.729863 3.618415 5.119259 5.320329 2.422123 3.719355 0.000000 5.058701 5.355015 4.304589 8.818745 2.225319 4.229152 2.677432 5.009694 2.897019 1.105873 3.496450 6.503811 6.233796 6.505450 2.917891 7.423740 2.497839 2.719938 5.064297 4.742506 3.230827 3.918980 1.789545 0.000000 5.270436 4.643267 5.570929 9.044509 2.204923 4.188990 2.788143 5.203990 3.507139 1.105801 2.690662 6.275369 5.596617 6.648138 4.196592 7.695986 3.250481 2.389371 5.080937 5.313517 3.683522 4.365716 1.788491 1.784272 0.000000 4.952089 2.963881 5.111887 6.222692 2.220444 3.026512 2.944747 3.092818 2.777947 3.502065 1.105645 5.474242 4.808605 4.260658 4.250646 4.936157 3.889462 3.454800 2.279138 3.676415 3.047736 2.540159 3.812695 4.392434 3.748008 0.000000 5.001938 2.979540 5.992581 7.599506 2.204751 3.363716 2.800427 4.144595 3.503916 2.789047 1.103965 5.449678 4.483840 5.371152 4.823120 6.356309 3.836742 2.708131 3.686829 4.709401 3.719674 3.771231 3.238057 3.772909 2.508770 1.781499 0.000000 6.094274 4.374875 5.110981 7.888841 2.191876 4.290708 3.548725 4.565868 2.762803 2.711603 1.107082 6.829286 6.063662 5.906183 4.217087 6.532902 4.352912 3.852984 3.832661 4.870968 2.461197 3.087977 2.558592 3.771922 2.948668 1.784984 1.792330 0.000000 2.433945 3.778375 8.598871 6.313318 6.309272 3.823443 4.818013 4.738581 7.219180 7.096071 6.666827 1.104157 2.192939 4.512583 7.511173 5.961667 5.004494 4.579396 5.599073 5.282672 8.229947 7.072527 8.163669 7.093728 6.907731 6.504523 6.324730 7.770108 0.000000 2.481656 3.056253 7.949619 4.618547 5.915235 3.194538 4.602684 3.608992 6.595575 7.035488 6.085164 1.101321 2.191808 2.983619 7.045521 4.359851 4.938632 4.710622 4.395967 4.326639 7.589177 6.192093 8.007942 7.197726 7.014562 5.643208 5.924034 7.175373 1.805547 0.000000 3.761563 2.439715 8.988945 6.439609 5.946426 3.822505 4.862647 4.747696 7.058471 6.835448 5.657517 2.195770 1.104515 4.623184 7.866121 6.023908 5.576579 4.527812 5.135898 5.687787 7.863490 6.831639 7.765489 7.234880 6.455030 5.363624 5.077351 6.681085 2.665968 2.494328 0.000000 3.018223 2.479545 8.286561 7.235844 5.059561 3.296093 3.845619 4.656129 6.347859 5.636510 5.079385 2.185194 1.101730 5.015423 7.000925 6.536620 4.455055 3.212142 5.145453 5.387819 7.167702 6.393109 6.648132 5.890596 5.158652 5.129629 4.426709 6.110995 2.481069 3.105293 1.806492 0.000000 2.811683 3.811278 6.129092 2.739739 5.312515 2.897480 4.281164 2.181070 5.370611 6.661998 5.726732 3.139897 4.103437 1.105899 5.599165 2.167039 4.359605 4.946835 3.087481 2.513421 6.386254 4.722546 7.479961 6.757142 7.036173 5.129507 6.035545 6.700146 3.932968 2.538588 4.652253 4.951691 0.000000 3.550742 2.864188 6.645093 2.755103 5.119152 2.851957 4.352887 2.172975 5.357828 6.579616 5.028295 3.268142 3.600683 1.109676 6.051221 2.178544 4.851112 4.929273 2.526205 3.087567 6.218868 4.607042 7.316148 6.958310 6.821918 4.221664 5.235093 5.968809 4.276869 2.582356 3.874009 4.605408 1.790236 0.000000 4.292642 5.414598 2.038711 6.525912 2.954997 3.596792 2.909328 3.407955 2.201710 3.589463 4.347240 6.022388 6.378446 4.678140 1.102511 5.160294 2.201902 3.840228 3.705934 2.515416 3.098152 2.528109 4.071212 3.221616 4.530944 4.538794 5.100446 4.842269 6.725401 6.312669 7.384805 6.522049 4.826771 5.542990 0.000000 5.584515 6.277008 2.131983 8.135610 2.927142 4.709413 3.523518 4.789586 2.201638 2.820558 4.318739 7.273178 7.355111 6.217499 1.109824 6.710589 2.975476 4.197905 4.813833 4.089716 2.528936 3.087841 2.922512 2.332244 3.880112 4.848857 5.070597 4.468223 7.956216 7.709901 8.369612 7.303151 6.482697 6.959055 1.792267 0.000000 5.339226 4.752116 5.645403 2.135595 5.475606 4.233949 5.300962 2.775843 4.994899 7.023023 5.400307 5.662387 5.981313 2.191429 5.616376 1.112854 5.642518 6.210518 2.506861 3.106992 5.632127 3.938555 7.462834 7.427710 7.580975 4.451472 6.042649 6.016085 6.663859 5.038260 6.332695 6.881213 3.095992 2.556946 5.337751 6.697738 0.000000 4.888218 5.393072 5.157870 2.045161 5.745861 4.306834 5.308562 2.844307 5.121864 7.189494 6.135607 5.565122 6.285635 2.191792 5.243348 1.103411 5.296780 6.278300 3.150073 2.630494 5.933640 4.191753 7.722275 7.328665 7.851788 5.395087 6.812427 6.831180 6.415996 4.974850 6.812395 7.115370 2.500602 3.101435 4.696616 6.312919 1.795221 0.000000 6.968118 7.249418 0.990990 7.752564 4.152448 5.785367 5.044478 5.210286 2.659114 4.570434 5.054642 8.518095 8.642920 6.429321 2.023000 6.362719 4.735699 5.964649 4.913833 4.443050 2.485743 2.897860 4.312158 4.515043 5.668046 5.205246 6.082125 4.939849 9.355428 8.675509 9.540537 8.845899 6.905535 7.239334 2.872026 2.429238 6.098216 5.830047 0.000000 5.672132 5.326776 7.769784 0.990897 7.237289 5.214668 6.639737 4.102272 7.071491 8.764687 7.128643 5.349762 5.918440 2.678165 7.604288 2.019040 6.973022 7.347175 4.275306 4.620830 7.838372 6.108654 9.383925 9.110365 9.147108 6.178217 7.498187 7.913376 6.156427 4.381748 5.969553 6.977992 3.017850 2.509603 7.090017 8.641750 2.423349 2.875835 8.349419 0.000000 C12H24O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.25719999999984 AuxInfo=1/0/N:10,11,14,8,9,16,15,12,13,7,5,6,4,3,1,2/E:(1,2)(8,9)(15,16)/rA:40SSOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s5s6;s6;s5;s5;s5;s1;s2s12;s8;s3s9;s4s14;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4268809 0.2946681 0.2195244 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= 11628 NPrTT= 55684 LenC2= 10560 LenP2D= 32670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.31D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 221 221 221 221 221 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1416.83926623651 -1416.92490291464 -0.085636678123 -1417.21542564295 -0.290522728313 -1417.22007666496 -0.004651022010 -1417.23074793821 -0.010671273249 -1417.23089620071 -0.000148262508 -1417.23091851198 -0.000022311267 -1417.23092219661 -0.000003684631 -1417.23110971314 -0.000187516529 -1417.23111022714 -0.000000514001 -1417.23111013006 0.000000097084 -1417.23111032361 -0.000000193549 -1417.23111032692 -0.000000003311 -1417.23111032744 -0.000000000524 -1417.23111032744 0.000000000003 -1417.23111032747 -0.000000000031 -1417.23111033 16 1.411781909753e+03 -6.304796367781e+03 1.992830091537e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 402653184 MDV= 84948363 LenX= 84948363 LenY= 84897746 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239428. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.91D+02 4.25D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 4.34D+01 1.06D+00. 120 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 8.31D-02 4.78D-02. 120 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.86D-05 2.45D-04. 56 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 7.53D-10 3.33D-06. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 4.64D-14 3.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.61D-15 Solved reduced A of dimension 539 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.713 -13.983 164.603 5.462 1.737 149.856 300.776 -35.668 261.572 8.076 7.032 291.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2946.700S 2018-03-30T19:57:58.000+02:00 -88.08079 -88.07906 -18.75686 -18.75150 -9.97558 -9.94153 -9.93910 -9.93891 -9.93708 -9.92433 -9.90825 -9.90524 -9.89654 -9.89116 -9.88779 -9.88235 -7.68166 -7.67988 -5.70511 -5.70336 -5.70067 -5.69882 -5.69036 -5.68863 -0.92183 -0.91675 -0.78390 -0.75156 -0.72336 -0.68446 -0.66630 -0.65954 -0.62234 -0.61146 -0.60393 -0.56772 -0.54535 -0.53933 -0.49922 -0.47127 -0.44909 -0.44624 -0.43425 -0.42069 -0.41744 -0.40935 -0.40526 -0.39379 -0.38484 -0.37682 -0.36578 -0.35860 -0.35435 -0.34946 -0.33746 -0.33274 -0.32573 -0.31692 -0.31678 -0.31235 -0.30059 -0.29526 -0.29115 -0.28275 -0.27509 -0.26707 -0.26397 -0.25790 -0.21541 -0.21115 -0.19611 -0.19424 -0.03436 0.00190 0.01192 0.02924 0.03748 0.04380 0.06539 0.08306 0.09015 0.09162 0.09606 0.10679 0.11016 0.11664 0.12025 0.12452 0.12979 0.13484 0.14178 0.14571 0.14933 0.15127 0.16217 0.16443 0.17468 0.17954 0.18214 0.18550 0.19019 0.19946 0.19969 0.20309 0.20976 0.21658 0.22420 0.22515 0.23969 0.24155 0.25005 0.25858 0.26527 0.27178 0.28022 0.28305 0.28699 0.29790 0.30577 0.31271 0.31532 0.33200 0.34452 0.34820 0.35177 0.36223 0.36970 0.37067 0.38122 0.39199 0.39857 0.40270 0.42086 0.42980 0.43921 0.45133 0.46514 0.47384 0.47921 0.49608 0.49946 0.50393 0.51963 0.55592 0.55869 0.57798 0.58781 0.60983 0.65305 0.66502 0.66557 0.66869 0.67976 0.70038 0.71713 0.74627 0.78459 0.80787 0.83610 0.84423 0.85204 0.85618 0.87509 0.89598 0.89811 0.93103 0.93587 0.95299 0.96547 0.96752 0.99137 1.00583 1.01411 1.01546 1.03232 1.05776 1.06444 1.08119 1.08868 1.09752 1.10533 1.11230 1.14216 1.15377 1.17336 1.17504 1.17763 1.20387 1.22587 1.22726 1.25640 1.26164 1.29262 1.33408 1.33838 1.40808 1.43578 1.48740 1.65766 1.67914 5.14180 5.18137 5.18991 5.21496 5.27060 5.30136 7.45975 7.47082 22.45589 22.49486 22.50510 22.55917 22.58936 22.60419 22.63874 22.65010 22.65695 22.68410 22.69241 22.70486 41.49272 41.49290 191.70278 191.71419 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.230233 0.200857 -0.435146 -0.433311 0.349485 -0.601677 -0.342952 -0.311822 -0.443291 -0.758498 -0.726102 -0.639127 -0.609848 -0.364624 -0.363559 -0.339218 0.214076 0.244431 0.202864 0.224761 0.186444 0.238619 0.212318 0.217765 0.219965 0.208503 0.231181 0.204069 0.268181 0.276137 0.260715 0.272901 0.229352 0.193348 0.218624 0.205929 0.179061 0.221055 0.330053 0.328246 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S O O C C C C C C C C C C C C 0.230233 0.200857 -0.105093 -0.105064 0.349485 -0.601677 0.115555 0.115804 -0.018229 -0.108450 -0.082349 -0.094809 -0.076231 0.058076 0.060994 0.060898 0.00000 -2.53957539e-01 -1.48222954e+00 -8.01937102e-01 1.92713176e+02 -1.39830579e+01 1.64603345e+02 5.46193542e+00 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