Gaussian 09 GINC-KIMIK2028 CBGUSER 000210815 EM64L-G09RevD.01 20-Nov-2017 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 226.23219999999986 0 1 AuxInfo=1/0/N:9,16,17,7,8,11,14,6,15,4,5,13,10,3,12,2,1/E:(4,5)(10,11)/CRV:2.3,3.3,7.3,9.3,13.3,15.3/rA:38SNCCCCCCCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s3;s6;s1s10;s1s11;s10;s12;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11249.inp" -scrdir="/scratch/" chk=000210815.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 000210815 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 32 14 12 12 12 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 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 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 0 2 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 12 13 3 4 5 6 10 18 7 19 20 8 21 22 11 23 24 9 25 26 9 27 28 29 30 12 14 13 31 32 15 33 34 16 35 17 36 17 37 38 1.7606 1.8174 1.5084 1.5046 1.501 1.5507 1.5213 1.1316 1.5377 1.1115 1.1112 1.5383 1.1129 1.1104 1.5319 1.1086 1.1083 1.5332 1.1044 1.1089 1.5327 1.1096 1.1045 1.1053 1.1059 1.3986 1.4097 1.518 1.1094 1.1154 1.4015 1.1048 1.1087 1.3947 1.0894 1.3955 1.0921 1.3993 1.0887 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 4 2 2 2 6 6 10 2 2 2 7 7 19 2 2 2 8 8 21 3 3 3 11 11 23 4 4 4 9 9 25 5 5 5 9 9 27 7 7 7 8 8 29 3 3 12 6 6 6 13 13 31 1 1 10 1 1 1 11 11 33 10 10 16 12 12 17 14 14 17 15 15 16 1 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 4 5 5 6 10 18 10 18 18 7 19 20 19 20 20 8 21 22 21 22 22 11 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 12 14 14 13 31 32 31 32 32 10 15 15 11 33 34 33 34 34 16 35 35 17 36 36 17 37 37 16 38 38 104.7239 109.5974 112.3908 110.2688 110.7048 112.8063 109.5511 111.1044 105.6618 106.6733 109.9236 112.6377 108.1587 109.7777 109.1335 107.1064 109.8972 108.1985 112.6879 108.5189 110.1787 107.2227 115.7491 108.2158 108.387 108.3878 110.0807 105.5229 110.9483 109.7217 109.2537 110.6793 109.5158 106.6162 111.4323 108.9503 109.5556 109.6046 110.6646 106.4958 109.5289 110.2568 110.285 110.2413 110.2772 106.2104 125.3458 116.6501 118.0007 113.2628 108.963 109.5215 109.2637 109.8986 105.6444 124.4086 114.313 121.1801 110.7274 110.196 105.3485 112.1508 111.2332 106.9053 121.1517 119.6349 119.2128 120.0445 120.2293 119.726 120.0314 119.9777 119.9909 119.5883 120.1815 120.2296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 D114 D115 D116 13 13 12 12 12 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 10 10 10 18 18 18 2 2 6 6 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 3 3 14 14 3 3 12 12 6 6 6 31 31 31 32 32 32 1 1 10 10 10 10 35 35 12 12 36 36 14 14 37 37 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 12 12 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 15 11 33 34 6 10 18 6 10 18 7 19 20 7 19 20 8 21 22 8 21 22 11 23 24 11 23 24 11 23 24 12 14 12 14 12 14 9 25 26 9 25 26 9 25 26 9 27 28 9 27 28 9 27 28 13 31 32 13 31 32 13 31 32 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 1 15 1 15 16 35 16 35 1 33 34 1 33 34 1 33 34 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38 -59.5759 124.003 75.4045 -49.2585 -164.2363 72.3444 -162.4505 -43.7901 -164.6726 -39.4674 79.193 -175.2827 61.9578 -56.2184 60.4872 -62.2723 179.5516 177.4656 59.1352 -59.2409 -59.9292 -178.2597 63.3643 41.6265 -80.2053 165.8227 -84.5341 153.6341 39.6622 160.1498 38.318 -75.6539 -65.4338 115.248 59.5542 -119.7641 174.2414 -5.0768 -58.3637 179.0256 62.4749 66.0667 -56.544 -173.0947 -176.8288 60.5605 -55.9902 57.6256 -63.4315 -179.5711 175.7581 54.7009 -61.4386 -67.1272 171.8157 55.6761 79.9426 -158.2251 -43.1154 -158.3174 -36.4852 78.6246 -43.3693 78.463 -166.4273 55.2447 176.7241 -66.2976 177.2987 -61.2219 55.7565 -65.439 56.0404 173.0187 -54.9918 -176.4806 66.5551 65.6824 -55.8063 -172.7706 -177.1574 61.3539 -55.6104 4.1118 -179.7007 -176.5783 -0.3908 179.9003 -0.3884 0.5301 -179.7586 -74.8141 48.7307 168.4005 163.522 -72.9332 46.7367 48.0355 171.5802 -68.7499 176.4227 -3.7241 -0.1262 179.727 -0.1515 179.8193 -179.8641 0.1068 0.5148 -179.7828 -179.3391 0.3632 -0.3774 179.9204 179.6517 -0.0505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 10297 LenP2D= 33511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.74D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00489 0.00535 0.00551 0.00703 0.00800 0.01048 0.01453 0.01532 0.01825 0.01984 0.02049 0.02076 0.02100 0.02114 0.02121 0.02129 0.02136 0.02987 0.03425 0.03712 0.03943 0.04205 0.04435 0.04623 0.04648 0.04872 0.04928 0.04979 0.05501 0.05531 0.05720 0.05817 0.06060 0.06349 0.06668 0.06778 0.07802 0.07899 0.08001 0.08026 0.08506 0.08806 0.08919 0.09013 0.09074 0.09135 0.10043 0.11774 0.11938 0.12539 0.12707 0.13973 0.14930 0.15326 0.15954 0.15985 0.16003 0.16006 0.16358 0.18248 0.20365 0.21463 0.21929 0.22169 0.22960 0.24122 0.24298 0.24960 0.27336 0.27562 0.27921 0.28235 0.28529 0.28612 0.29276 0.30193 0.30438 0.31153 0.31489 0.31881 0.32142 0.32379 0.32523 0.32555 0.32636 0.32669 0.32725 0.32754 0.32780 0.32908 0.33026 0.33115 0.33144 0.33185 0.33243 0.33715 0.34649 0.34806 0.34998 0.35090 0.35478 0.41319 0.41536 0.45336 0.45771 0.45951 0.48273 RFO step: Lambda=-1.27649918D-08. 1 2 0.00066522 0.00000023 0.00000013 0.00000003 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 D109 D110 D111 D112 D113 D114 D115 D116 3.48137 3.58465 2.82898 2.80987 2.81033 2.95650 2.90525 2.12445 2.91628 2.12570 2.08557 2.91337 2.08262 2.12423 2.91843 2.09211 2.09377 2.91775 2.09283 2.09270 2.91812 2.09195 2.09239 2.09117 2.09784 2.69591 2.68469 2.90189 2.09902 2.08852 2.67857 2.08665 2.08779 2.66794 2.07278 2.66798 2.06940 2.66790 2.07027 2.07032 1.76943 1.95128 1.98052 1.92797 1.94671 1.97519 1.89921 1.96505 1.83650 1.83076 1.94473 1.93187 1.90824 1.90635 1.90330 1.86755 1.93974 1.89801 1.93543 1.91198 1.90461 1.87278 2.02914 1.89277 1.87871 1.88996 1.91790 1.84685 1.93753 1.90623 1.89424 1.93580 1.90896 1.87971 1.93799 1.89263 1.90496 1.91397 1.93294 1.87998 1.91123 1.93120 1.90968 1.93355 1.90991 1.86768 2.19040 2.04367 2.04910 2.00845 1.88993 1.91177 1.87625 1.89773 1.87511 2.16745 2.01511 2.09990 2.00670 1.86960 1.79633 1.95491 1.93369 1.89316 2.13633 2.06421 2.08246 2.11381 2.07061 2.09864 2.08463 2.09527 2.10327 2.08198 2.09448 2.10659 -0.98593 2.19643 1.29991 -0.88476 -2.87887 1.08352 -2.96255 -0.93479 -3.00492 -0.76780 1.25996 -3.02979 1.12837 -0.92465 1.03007 -1.09496 3.13521 3.04189 0.93582 -1.11944 -1.03420 -3.14027 1.08766 0.78703 -1.34641 2.94615 -1.45550 2.69424 0.70362 2.84346 0.71002 -1.28060 -1.09229 2.05447 1.13528 -2.00114 3.12300 -0.01342 -0.99043 -3.13029 1.10811 1.14933 -0.99053 -3.03531 -3.09846 1.04486 -0.99992 1.00139 -1.10259 3.13710 3.09920 0.99522 -1.04827 -1.13837 3.04083 0.99734 1.26511 -2.91872 -0.87880 -2.88315 -0.78379 1.25612 -0.87360 1.22576 -3.01751 0.93443 3.07068 -1.15885 3.05709 -1.08985 0.96380 -1.15534 0.98090 3.03455 -0.94149 -3.07633 1.15166 1.14981 -0.98502 -3.04022 -3.06089 1.08745 -0.96774 0.01451 3.11345 -3.13227 -0.03333 -3.11817 0.00269 0.02817 -3.13416 -1.25958 0.87991 2.99638 2.91675 -1.22694 0.88953 0.89182 3.03131 -1.13541 3.11395 -0.04505 0.01143 3.13561 -0.00029 3.13540 -3.12093 0.01475 0.01729 3.14126 -3.10662 0.01736 -0.02271 3.13663 3.12482 0.00097 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00023 -0.00009 0.00000 -0.00017 -0.00009 0.00021 -0.00004 0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00009 -0.00002 -0.00008 0.00004 -0.00004 0.00000 0.00011 -0.00009 -0.00006 0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00005 0.00000 0.00002 0.00000 0.00000 0.00007 -0.00003 -0.00002 0.00002 -0.00004 -0.00003 0.00002 -0.00005 0.00002 -0.00001 0.00005 -0.00003 0.00008 -0.00004 -0.00003 -0.00001 0.00002 -0.00002 -0.00006 0.00012 0.00006 -0.00009 0.00003 -0.00001 0.00005 -0.00004 -0.00003 -0.00001 0.00003 0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00024 0.00022 0.00005 0.00005 0.00001 -0.00050 -0.00036 -0.00040 -0.00084 -0.00070 -0.00074 -0.00039 -0.00038 -0.00041 0.00002 0.00003 0.00000 0.00038 0.00028 0.00034 0.00007 -0.00003 0.00003 0.00018 0.00015 0.00020 0.00025 0.00021 0.00027 0.00005 0.00002 0.00007 -0.00010 -0.00028 -0.00007 -0.00026 0.00004 -0.00014 -0.00016 -0.00011 -0.00011 -0.00016 -0.00011 -0.00011 -0.00014 -0.00009 -0.00009 -0.00006 -0.00009 -0.00006 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00015 -0.00021 -0.00007 -0.00018 -0.00024 -0.00009 -0.00014 -0.00020 -0.00006 0.00008 0.00010 0.00014 0.00001 0.00003 0.00007 0.00002 0.00004 0.00008 0.00004 0.00002 -0.00005 0.00012 0.00009 0.00003 0.00007 0.00005 -0.00001 -0.00021 -0.00019 -0.00002 0.00000 0.00018 0.00019 0.00001 0.00002 -0.00010 -0.00005 -0.00004 -0.00004 0.00000 0.00002 -0.00014 -0.00010 -0.00008 0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00004 -0.00002 -0.00005 0.00001 0.00001 0.00006 0.00006 0.00000 0.00000 0.00002 0.00003 3.48147 3.58461 2.82910 2.80990 2.81039 2.95643 2.90523 2.12446 2.91626 2.12573 2.08556 2.91334 2.08261 2.12426 2.91847 2.09211 2.09377 2.91776 2.09283 2.09270 2.91813 2.09195 2.09240 2.09115 2.09785 2.69591 2.68469 2.90192 2.09899 2.08849 2.67858 2.08664 2.08779 2.66794 2.07279 2.66797 2.06940 2.66790 2.07026 2.07032 1.76947 1.95123 1.98029 1.92788 1.94670 1.97502 1.89912 1.96526 1.83646 1.83086 1.94473 1.93187 1.90822 1.90634 1.90329 1.86758 1.93984 1.89799 1.93535 1.91202 1.90457 1.87277 2.02925 1.89268 1.87865 1.88998 1.91790 1.84687 1.93751 1.90618 1.89428 1.93580 1.90898 1.87971 1.93800 1.89270 1.90492 1.91396 1.93295 1.87994 1.91120 1.93122 1.90963 1.93357 1.90990 1.86772 2.19037 2.04375 2.04906 2.00842 1.88992 1.91178 1.87623 1.89767 1.87523 2.16752 2.01502 2.09993 2.00669 1.86965 1.79629 1.95488 1.93368 1.89320 2.13637 2.06418 2.08246 2.11380 2.07059 2.09866 2.08461 2.09527 2.10328 2.08198 2.09446 2.10661 -0.98569 2.19665 1.29996 -0.88471 -2.87886 1.08302 -2.96291 -0.93519 -3.00576 -0.76850 1.25922 -3.03018 1.12798 -0.92506 1.03009 -1.09493 3.13521 3.04227 0.93610 -1.11910 -1.03413 -3.14030 1.08769 0.78722 -1.34626 2.94636 -1.45525 2.69446 0.70389 2.84352 0.71004 -1.28053 -1.09239 2.05419 1.13520 -2.00140 3.12304 -0.01356 -0.99058 -3.13040 1.10800 1.14918 -0.99064 -3.03542 -3.09859 1.04477 -1.00001 1.00132 -1.10268 3.13704 3.09920 0.99520 -1.04827 -1.13837 3.04081 0.99734 1.26496 -2.91893 -0.87887 -2.88333 -0.78403 1.25603 -0.87375 1.22556 -3.01757 0.93452 3.07078 -1.15871 3.05710 -1.08982 0.96387 -1.15532 0.98094 3.03464 -0.94145 -3.07631 1.15161 1.14993 -0.98493 -3.04019 -3.06082 1.08750 -0.96776 0.01430 3.11326 -3.13229 -0.03333 -3.11798 0.00288 0.02818 -3.13414 -1.25967 0.87986 2.99635 2.91671 -1.22694 0.88954 0.89168 3.03121 -1.13549 3.11396 -0.04509 0.01142 3.13555 -0.00030 3.13536 -3.12096 0.01471 0.01729 3.14127 -3.10656 0.01742 -0.02271 3.13663 3.12484 0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.002906 0.000665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.367569e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 12 13 3 4 5 6 10 18 7 19 20 8 21 22 11 23 24 9 25 26 9 27 28 29 30 12 14 13 31 32 15 33 34 16 35 17 36 17 37 38 1.8423 1.8969 1.497 1.4869 1.4872 1.5645 1.5374 1.1242 1.5432 1.1249 1.1036 1.5417 1.1021 1.1241 1.5444 1.1071 1.108 1.544 1.1075 1.1074 1.5442 1.107 1.1072 1.1066 1.1101 1.4266 1.4207 1.5356 1.1108 1.1052 1.4174 1.1042 1.1048 1.4118 1.0969 1.4118 1.0951 1.4118 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 3 3 4 2 2 2 6 6 10 2 2 2 7 7 19 2 2 2 8 8 21 3 3 3 11 11 23 4 4 4 9 9 25 5 5 5 9 9 27 7 7 7 8 8 29 3 3 12 6 6 6 13 13 31 1 1 10 1 1 1 11 11 33 10 10 16 12 12 17 14 14 17 15 15 16 1 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 4 5 5 6 10 18 10 18 18 7 19 20 19 20 20 8 21 22 21 22 22 11 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 12 14 14 13 31 32 31 32 32 10 15 15 11 33 34 33 34 34 16 35 35 17 36 36 17 37 37 16 38 38 101.3806 111.7999 113.4754 110.4646 111.5381 113.1701 108.8166 112.5888 105.2237 104.8951 111.4247 110.6879 109.334 109.2256 109.0512 107.0028 111.1391 108.748 110.8919 109.5481 109.126 107.3021 116.2613 108.4479 107.6423 108.2868 109.8879 105.8168 111.0122 109.2188 108.5319 110.9132 109.3756 107.6994 111.0388 108.4399 109.1461 109.6626 110.7492 107.7147 109.5052 110.6493 109.4168 110.7845 109.4296 107.0099 125.5008 117.0936 117.405 115.0758 108.2851 109.5361 107.5014 108.7322 107.4361 124.1859 115.4575 120.3154 114.9757 107.12 102.9221 112.0081 110.7923 108.4703 122.4028 118.2706 119.3161 121.1124 118.6371 120.2429 119.4404 120.05 120.5087 119.2888 120.0047 120.6987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 D112 D113 D114 D115 13 13 12 12 12 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 10 10 10 18 18 18 2 2 6 6 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 3 3 14 14 3 3 12 12 6 6 6 31 31 31 32 32 32 1 1 10 10 10 10 35 35 12 12 36 36 14 14 37 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 12 12 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 15 11 33 34 6 10 18 6 10 18 7 19 20 7 19 20 8 21 22 8 21 22 11 23 24 11 23 24 11 23 24 12 14 12 14 12 14 9 25 26 9 25 26 9 25 26 9 27 28 9 27 28 9 27 28 13 31 32 13 31 32 13 31 32 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 1 15 1 15 16 35 16 35 1 33 34 1 33 34 1 33 34 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 -56.4898 125.8463 74.4792 -50.693 -164.9473 62.0813 -169.7415 -53.5595 -172.1691 -43.9919 72.1902 -173.5941 64.6507 -52.9786 59.0187 -62.7365 179.6342 174.2875 53.6186 -64.139 -59.2552 -179.9241 62.3183 45.0937 -77.1437 168.8022 -83.3938 154.3688 40.3147 162.9185 40.6811 -73.373 -62.5837 117.7127 65.0465 -114.6571 178.9348 -0.7688 -56.7472 -179.3526 63.4903 65.8519 -56.7534 -173.9106 -177.5286 59.866 -57.2911 57.3752 -63.1739 179.7427 177.5712 57.0221 -60.0613 -65.224 174.227 57.1435 72.4854 -167.2301 -50.3517 -165.1924 -44.908 71.9705 -50.0536 70.2308 -172.8908 53.5391 175.9369 -66.3974 175.1582 -62.4439 55.2217 -66.1963 56.2015 173.8672 -53.9436 -176.2608 65.985 65.8795 -56.4376 -174.1918 -175.3764 62.3065 -55.4477 0.8311 178.3877 -179.4661 -1.9095 -178.6577 0.1539 1.6141 -179.5743 -72.1684 50.4154 171.6801 167.1175 -70.2987 50.9661 51.0974 173.6812 -65.0541 178.4163 -2.5814 0.6548 179.657 -0.0167 179.645 -178.8163 0.8454 0.9904 179.981 -177.996 0.9946 -1.301 179.7156 179.039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.23219999999986 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74099 1.22742 0.97700 1.00768 1.06933 0.83542 1.81029 1.79029 1.79772 0.20869 0.21194 0.21122 0.85637 0.60036 0.69010 0.85087 0.29349 0.56913 1.15953 0.83068 0.83531 0.82403 0.87944 1.01761 1.07241 0.07865 0.17967 0.23517 1.17437 0.81393 0.72507 0.64864 0.82411 0.89286 0.87170 -0.00900 0.09390 0.09843 1.17434 0.81416 0.73086 0.63131 0.81384 0.93671 0.87581 0.04101 0.19924 0.15122 1.17433 0.81415 0.73030 0.64363 0.92710 0.80103 0.89990 0.14193 0.08966 0.14306 1.17429 0.81413 0.72406 0.64189 0.91997 0.85397 0.88826 0.23918 0.06361 0.15537 1.17428 0.81421 0.72394 0.62183 0.88619 0.88369 0.89548 0.13058 0.12750 0.15023 1.17427 0.81421 0.72307 0.62608 0.85628 0.92253 0.88767 0.05673 0.18853 0.16037 1.17428 0.81427 0.72445 0.60511 0.88728 0.87534 0.90205 0.14207 0.11009 0.16712 1.17436 0.81376 0.75427 0.39404 0.87256 0.84225 0.88463 -0.04688 -0.01886 -0.23872 1.17427 0.81423 0.72363 0.59698 0.88828 0.90292 0.87564 0.12962 0.17596 0.06215 1.17430 0.81374 0.73617 0.68730 0.89654 0.85154 0.88375 0.15145 0.17249 0.07788 1.17429 0.81417 0.71865 0.77148 0.92318 0.83891 0.90545 0.20810 0.17139 0.20472 1.17437 0.81397 0.75450 0.53193 0.88992 0.84106 0.89677 0.16045 0.16296 0.24021 1.17438 0.81397 0.75557 0.52009 0.87143 0.84875 0.90277 0.07513 0.07478 0.22121 1.17438 0.81410 0.75431 0.51649 0.88353 0.85312 0.88862 0.07620 0.20252 0.07915 1.17439 0.81412 0.75523 0.52679 0.89573 0.84414 0.88262 0.17321 0.13530 0.04373 0.51219 0.30438 0.51442 0.30306 0.51755 0.27101 0.51319 0.24804 0.51552 0.30378 0.51655 0.26968 0.51257 0.26783 0.51555 0.29326 0.51147 0.28249 0.51069 0.27814 0.51532 0.29294 0.51647 0.27074 0.51494 0.29395 0.51434 0.28859 0.50253 0.23873 0.51017 0.23267 0.50894 0.22754 0.52035 0.23423 0.51563 0.21966 0.51956 0.24961 0.51934 0.24702 -0.3616 -0.0551 -1.9729 2.0066 -105.4509 -104.3237 -110.8260 -2.4337 0.8503 0.3703 1.4159 2.5432 -3.9591 -2.4337 0.8503 0.3703 15.3916 -12.9296 -32.7009 9.8049 -27.1823 -1.1626 -0.9073 -17.0833 -9.3594 2.7160 -3379.3330 -1571.9018 -905.6612 -106.1815 11.8295 -25.2698 -22.5131 -35.2593 -49.8418 -816.3369 -716.9310 -402.5980 -21.4298 -25.2058 -24.5320 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 0 226.23219999999986 AuxInfo=1/0/N:9,16,17,7,8,11,14,6,15,4,5,13,10,3,12,2,1/E:(4,5)(10,11)/CRV:2.3,3.3,7.3,9.3,13.3,15.3/rA:38SNCCCCCCCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s3;s6;s1s10;s1s11;s10;s12;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.447720 0.000000 3.365631 1.497030 0.000000 4.705551 1.486918 2.470894 0.000000 3.986112 1.487163 2.495294 2.443122 0.000000 3.519505 2.531499 1.564515 3.004264 3.873961 0.000000 5.324670 2.503768 3.841710 1.543229 2.924430 4.363392 0.000000 4.670293 2.498429 3.853499 2.920499 1.541691 5.016249 2.522042 0.000000 5.706762 2.962271 4.389406 2.544458 2.543760 5.320968 1.544007 1.544205 0.000000 2.895279 2.532942 1.537391 3.845552 2.888563 2.580519 5.035914 4.320122 5.270440 0.000000 2.901079 2.993306 2.640253 3.457909 4.370585 1.544368 4.417541 5.178580 5.495223 3.396621 0.000000 1.842264 3.240726 2.635551 4.673314 3.504237 3.289652 5.623014 4.656554 5.810206 1.426616 3.509316 0.000000 1.896913 3.750106 3.326519 4.619430 4.841567 2.598728 5.454688 5.641805 6.292585 3.396611 1.535613 2.893332 0.000000 4.179048 3.578385 2.524163 4.742625 3.583321 3.601244 5.989812 5.087502 6.042090 1.420676 4.678607 2.432960 4.696345 0.000000 2.765493 4.542301 3.916110 6.003605 4.508761 4.599321 6.906770 5.604345 6.909314 2.466932 4.834215 1.417438 3.983587 2.796546 0.000000 4.672384 4.798356 3.851716 6.063663 4.582788 4.832540 7.214544 5.977976 7.113253 2.482164 5.744892 2.835050 5.443445 1.411811 2.436520 0.000000 4.109065 5.191338 4.400987 6.601615 4.971918 5.246995 7.613172 6.199251 7.494705 2.867181 5.813769 2.463840 5.153740 2.438386 1.411833 1.411789 0.000000 4.457170 2.142567 1.124208 2.666456 2.849153 2.152964 4.142401 4.264044 4.617335 2.125078 3.526201 3.478577 4.349365 2.479880 4.585805 3.891410 4.760437 0.000000 5.556056 2.158250 2.782409 1.124873 2.736037 3.473622 2.188639 3.348971 2.835563 4.136445 4.281293 5.203333 5.475765 4.725958 6.451237 6.078080 6.829772 2.498784 0.000000 4.792151 2.124978 2.659523 1.103634 3.399311 2.561725 2.170583 3.918968 3.493907 4.150396 2.883728 4.932620 4.265715 5.132314 6.326889 6.488023 7.000345 2.907618 1.791477 0.000000 3.476294 2.116547 2.686466 3.393062 1.102074 4.101545 3.922202 2.174485 3.496012 2.450795 4.537826 2.778836 4.662856 3.092870 3.573496 3.839083 4.036785 3.182654 3.733612 4.223218 0.000000 4.938323 2.160446 2.811131 2.735362 1.124094 4.283153 3.345359 2.185413 2.827605 3.231282 5.080631 4.142429 5.676365 3.512036 5.030087 4.536873 5.201978 2.707723 2.545770 3.739907 1.793053 0.000000 4.547184 2.909407 2.183936 2.820193 4.295552 1.107099 4.212670 5.342595 5.337909 3.476028 2.164186 4.348928 3.511583 4.314076 5.656276 5.632721 6.207537 2.331548 3.105624 2.122767 4.751671 4.541689 0.000000 3.827612 3.455506 2.173945 4.043000 4.644078 1.107977 5.448022 5.917121 6.334734 2.654885 2.185604 3.320393 2.788345 3.412675 4.426048 4.500719 4.933081 2.540940 4.369755 3.618844 4.692610 4.959923 1.766905 0.000000 6.329150 3.451289 4.638713 2.175604 3.921539 4.984767 1.107480 3.495215 2.198002 5.955039 5.070781 6.633410 6.258569 6.845761 7.943584 8.126265 8.612370 4.779376 2.488774 2.496087 4.964594 4.153289 4.603985 6.061797 0.000000 4.878471 2.768840 4.111069 2.166622 3.340524 4.416978 1.107408 2.805878 2.178261 5.206054 4.082188 5.534536 4.987613 6.339391 6.829319 7.502561 7.713165 4.660535 3.095393 2.468592 4.156176 4.035807 4.398582 5.516985 1.788461 0.000000 4.111900 2.758284 4.116086 3.332035 2.163784 5.084122 2.807241 1.107012 2.181844 4.476185 4.923706 4.491994 5.194382 5.446325 5.433827 6.256716 6.244028 4.767949 4.034677 4.147118 2.470719 3.091675 5.529519 5.994182 3.834131 2.637106 0.000000 5.364695 3.446617 4.658577 3.919243 2.173141 5.954457 3.493818 1.107246 2.195919 4.891782 6.192647 5.183975 6.540670 5.444678 5.915493 6.157062 6.362983 4.964042 4.159957 4.962985 2.501526 2.486736 6.314688 6.781955 4.355756 3.829937 1.788126 0.000000 6.362861 3.956178 5.423614 3.508815 3.509091 6.275601 2.193986 2.195880 1.106597 6.257842 6.272615 6.660908 7.010637 7.070166 7.718970 8.082356 8.369488 5.711010 3.852713 4.338335 4.343411 3.845225 6.288164 7.316911 2.564803 2.501530 2.509542 2.563544 0.000000 6.460462 3.396509 4.643505 2.836704 2.833059 5.681955 2.180821 2.181160 1.110131 5.546206 6.115480 6.290456 7.004009 6.091449 7.341212 7.178799 7.739768 4.604026 2.670478 3.835511 3.833923 2.658638 5.584270 6.636501 2.501874 3.092420 3.095152 2.501013 1.782048 0.000000 3.842191 3.955087 3.556666 4.127598 5.389933 2.166853 5.038159 6.140420 6.280887 4.380811 1.110754 4.516125 2.148902 5.573131 5.778661 6.640730 6.734327 4.278366 4.893638 3.313490 5.627128 6.042471 2.380254 2.570295 5.510604 4.665716 5.881264 7.188382 7.011740 6.883182 0.000000 3.005969 2.585069 2.825012 2.864933 3.934996 2.179005 3.524764 4.457561 4.648351 3.754111 1.105195 3.855678 2.160932 5.101172 5.231590 6.212479 6.268891 3.738262 3.861475 2.362586 4.255175 4.744700 2.574045 3.093895 4.195779 3.045975 4.125927 5.520618 5.328673 5.374908 1.786312 0.000000 2.459824 4.417303 3.641232 5.340028 5.465512 2.821373 6.345626 6.447247 7.158240 3.447181 2.201866 2.940322 1.104207 4.539627 3.795247 5.141685 4.835355 4.534280 6.064130 4.962079 5.182466 6.184874 3.761529 2.556685 7.133835 5.980719 6.086502 7.291889 7.946540 7.781164 2.579366 3.095716 0.000000 2.399210 4.549110 4.340597 5.290521 5.624251 3.542741 5.907684 6.209050 6.799526 4.454805 2.187055 3.803297 1.104812 5.771546 4.768599 6.454861 6.032253 5.378179 6.241871 4.864941 5.466217 6.542146 4.318422 3.776383 6.663256 5.260124 5.605784 7.122140 7.389132 7.614606 2.434491 2.541896 1.792448 0.000000 5.059063 3.740904 2.670916 4.630222 3.760040 3.750063 5.956800 5.285069 6.026558 2.167387 5.061345 3.424578 5.365776 1.096867 3.893386 2.170892 3.429558 2.142669 4.362187 5.025076 3.541671 3.387945 4.203709 3.584366 6.688933 6.473523 5.825511 5.634290 7.101365 5.893490 5.871158 5.457812 5.231010 6.463125 0.000000 2.823470 5.281942 4.797992 6.746725 5.248484 5.333408 7.518214 6.154823 7.510851 3.449045 5.291570 2.167061 4.184899 3.891362 1.095080 3.432700 2.179423 5.571597 7.304735 7.035364 4.281592 5.889870 6.425979 5.174209 8.580389 7.302689 5.810486 6.438897 8.223757 8.047904 6.188337 5.654129 4.003481 4.757471 4.988223 0.000000 5.767718 5.665242 4.701546 6.835498 5.351570 5.690792 8.009020 6.741526 7.832137 3.467062 6.723433 3.930479 6.488390 2.177716 3.435060 1.095538 2.182601 4.529362 6.702565 7.288410 4.663624 5.114381 6.389873 5.292611 8.872219 8.391550 7.125817 6.817725 8.813053 7.770363 7.578650 7.209437 6.128859 7.512374 2.497518 4.347150 0.000000 4.939763 6.254016 5.496365 7.675100 5.940570 6.312589 8.643524 7.089854 8.444394 3.962688 6.827257 3.452964 6.048738 3.437724 2.177272 2.184646 1.095566 5.828104 7.891882 8.091599 4.953253 6.144084 7.279907 5.941354 9.657354 8.725678 7.105339 7.148067 9.279853 8.680569 7.723637 7.295041 5.663628 6.853446 4.342394 2.511305 2.527274 0.000000 0.6087012 0.3332324 0.2838022 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 10266 LenP2D= 33342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.32D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1035.68334809928 -1035.77740611132 -0.094058012042 -1036.00904909110 -0.231642979782 -1036.00890207878 0.000147012322 -1036.01419174075 -0.005289661974 -1036.01531440900 -0.001122668245 -1036.01535029770 -0.000035888699 -1036.01535477674 -0.000004479043 -1036.01539844750 -0.000043670756 -1036.01539938138 -0.000000933880 -1036.01539933400 0.000000047376 -1036.01539946436 -0.000000130356 -1036.01539946679 -0.000000002433 -1036.01539946729 -0.000000000499 -1036.01539946736 -0.000000000066 -1036.01539946736 -0.000000000001 -1036.01539947 16 1.032096318004e+03 -5.225972794855e+03 1.758712728215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42260048e-01 -2.16750033e-02 -7.76215641e-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 16 7 6 6 6 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 -0.005707194 0.003207932 0.045082673 -0.001599981 -0.010073700 -0.013313289 -0.003747730 -0.000420570 0.000940974 0.003754141 0.011527743 0.010746135 0.004559190 0.008503721 0.011744588 -0.005332778 0.004555957 -0.010249237 -0.003947874 0.004114296 -0.001443449 0.002319354 -0.002117084 0.004282873 -0.005237682 -0.001398969 0.003669629 -0.008902339 -0.006683149 -0.017411885 -0.013307194 0.010860753 -0.003256012 0.008920119 -0.002535863 -0.001708840 -0.001982781 0.019556003 -0.005326820 -0.001729427 0.000957687 -0.003015485 0.008125294 -0.004496223 0.003891337 0.006640912 -0.008470395 -0.005640691 0.008159588 -0.006262447 0.001951119 0.001390623 0.000124611 0.006773313 0.002046361 -0.004929216 -0.003463657 0.000229673 -0.003440574 0.000789416 -0.004895620 0.000550129 -0.004332355 -0.001116823 -0.002607533 -0.005449658 0.000115374 0.000015592 0.000510907 -0.000393374 -0.000183393 -0.000296034 -0.001587927 0.000108113 -0.002232086 0.001569719 -0.000741186 -0.000663222 0.000466670 0.000446034 -0.002221601 0.000682479 -0.002442537 -0.000285917 -0.001115867 -0.000036944 0.000854859 0.000953028 -0.001138856 -0.002596880 0.002126670 0.001275452 -0.001622630 0.006125025 0.000192582 -0.002360454 0.000257914 -0.001244494 -0.000591795 -0.000474926 -0.003085930 -0.000276657 -0.003138450 -0.000401945 -0.003413225 -0.000940040 0.002258395 0.001300554 0.002079889 -0.003449023 -0.002873920 0.004635984 -0.002094970 0.001507423 0.045082673 0.006685102 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.02670237186 -1036.02671243530 -0.000010063439 -1036.02671222065 0.000000214653 -1036.02671252110 -0.000000300454 -1036.02671253297 -0.000000011868 -1036.02671253488 -0.000000001905 -1036.02671253503 -0.000000000150 -1036.02671253501 0.000000000019 -1036.02671254 8 1.031480164471e+03 -5.193936691112e+03 1.743039871671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 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 V -88.068313 -13.979073 -9.930779 -9.930129 -9.918868 -9.916230 -9.909760 -9.906873 -9.905899 -9.905270 -9.904790 -9.902263 -9.893997 -9.892818 -9.884640 -9.883246 -9.879453 -7.669537 -5.693036 -5.688095 -5.678258 -0.835441 -0.781848 -0.734334 -0.715926 -0.691860 -0.684686 -0.668687 -0.657014 -0.606087 -0.584555 -0.554738 -0.550250 -0.539655 -0.507606 -0.499773 -0.479793 -0.453805 -0.432958 -0.421029 -0.409045 -0.401795 -0.393649 -0.386408 -0.381004 -0.371843 -0.369627 -0.364839 -0.352432 -0.346703 -0.340517 -0.329716 -0.324018 -0.317793 -0.303498 -0.295696 -0.292901 -0.290874 -0.283901 -0.271672 -0.266374 -0.261501 -0.259704 -0.228729 -0.219603 -0.181701 -0.151914 -0.045208 -0.038410 0.025726 0.038217 0.080092 0.087569 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2.708477 2.823066 2.679937 2.739540 2.766588 2.738309 2.812322 2.851512 2.852645 2.723962 2.836961 2.887061 2.993125 2.863863 2.846763 2.936373 3.055274 4.097189 13.882051 13.848428 13.871547 29.782732 57.407481 57.413436 57.413347 57.410290 57.405606 57.412944 57.400800 57.399378 57.391023 57.381849 57.382040 57.381792 57.391496 57.395586 57.387112 80.072364 495.310710 1.031480164471D+03 PT3247S 2017-11-20T15:35:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S N C C C 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 0.251677 -0.112511 -0.133998 -0.368502 -0.365099 -0.474737 -0.407931 -0.409743 -0.402065 0.568599 -0.343675 -0.445142 -0.730334 -0.466139 -0.258081 -0.242429 -0.245246 0.183429 0.182524 0.211435 0.238766 0.180693 0.213769 0.219605 0.191195 0.206036 0.211174 0.191739 0.212781 0.191110 0.197063 0.258741 0.257156 0.263529 0.245421 0.264712 0.230835 0.233645 0.00000 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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 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|V -88.06831 -13.97907 -9.93078 -9.93013 -9.91887 -9.91623 -9.90976 -9.90687 -9.90590 -9.90527 -9.90479 -9.90226 -9.89400 -9.89282 -9.88464 -9.88325 -9.87945 -7.66954 -5.69304 -5.68810 -5.67826 -0.83544 -0.78185 -0.73433 -0.71593 -0.69186 -0.68469 -0.66869 -0.65701 -0.60609 -0.58456 -0.55474 -0.55025 -0.53966 -0.50761 -0.49977 -0.47979 -0.45380 -0.43296 -0.42103 -0.40905 -0.40179 -0.39365 -0.38641 -0.38100 -0.37184 -0.36963 -0.36484 -0.35243 -0.34670 -0.34052 -0.32972 -0.32402 -0.31779 -0.30350 -0.29570 -0.29290 -0.29087 -0.28390 -0.27167 -0.26637 -0.26150 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0.28268 0.51141 0.27619 0.51401 0.29674 0.51569 0.27165 0.51323 0.29979 0.51242 0.29371 0.50920 0.24590 0.51012 0.23350 0.51053 0.23786 0.51687 0.24630 0.51421 0.22952 0.51596 0.25616 0.51554 0.25470 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 S N C C C 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 0.197600 -0.099309 -0.114834 -0.370810 -0.356350 -0.476888 -0.402413 -0.403415 -0.400608 0.530491 -0.321395 -0.404340 -0.690845 -0.451436 -0.246610 -0.238759 -0.245272 0.179307 0.171907 0.214998 0.238668 0.163990 0.213985 0.219826 0.188416 0.205329 0.212395 0.189254 0.212657 0.186972 0.193864 0.244899 0.256376 0.251609 0.236836 0.256266 0.227880 0.229757 0.00000 -1.18203649e-01 7.30412392e-02 -7.93896354e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3004 0.1857 -2.0179 2.0486 -105.5976 -104.1333 -110.9311 -3.2487 0.6373 -0.0686 1.2897 2.7540 -4.0437 -3.2487 0.6373 -0.0686 17.6662 -8.7750 -38.3744 8.8560 -28.7507 -3.0012 1.2020 -16.9196 -12.0414 2.6371 -3432.0748 -1590.2402 -945.3915 -97.3380 17.0976 -4.6627 -22.3719 -29.7981 -44.3319 -829.4645 -729.8535 -414.9126 -19.5909 -25.3468 -20.4949 0 -1036.0267125 9.679E-9 1.281E-5 0.9588561,2.0475668,-3.0064228,-2.4153335,0.4738228,-0.0509796 C01 [X(C15H21N1S1)] -0.1182036 0.0730412 -0.7938964 @ -0.000008057 0.000025042 0.000013759 -0.000016029 0.000007672 0.000032805 0.000066620 0.000017769 -0.000035056 -0.000006524 -0.000009435 -0.000010984 -0.000000586 -0.000004587 0.000011897 -0.000016137 -0.000017087 -0.000000272 0.000008913 -0.000000087 -0.000004555 0.000009211 0.000003095 -0.000001704 -0.000010076 -0.000009690 0.000007044 -0.000025514 0.000000316 -0.000001059 -0.000026858 0.000017174 -0.000013706 0.000002137 -0.000019472 -0.000028046 0.000001296 0.000012627 -0.000009161 0.000011953 -0.000006020 0.000022571 0.000002114 0.000014637 0.000023906 0.000007346 0.000000664 0.000011563 -0.000000505 0.000006869 0.000005196 -0.000007483 -0.000007982 0.000000013 0.000002299 -0.000015183 -0.000003849 0.000000849 -0.000007207 -0.000007039 0.000003889 0.000004006 0.000005322 0.000002952 -0.000007414 0.000004835 -0.000003855 -0.000015782 -0.000008453 -0.000001274 -0.000008729 -0.000006189 0.000001136 -0.000008044 -0.000010383 -0.000006372 -0.000002004 -0.000008177 -0.000004580 0.000004862 0.000003450 0.000004934 0.000003548 0.000010583 0.000003468 0.000000624 -0.000001023 0.000007163 -0.000004421 0.000001979 0.000003829 -0.000007114 -0.000017934 0.000003320 -0.000004331 -0.000012294 -0.000009439 0.000004938 -0.000012220 -0.000010996 0.000005686 -0.000010575 0.000006252 -0.000005198 0.000007200 -0.000002969 0.000017833 0.000004456 0.000004885 0.000000283 0.000018149 0.000002684 0.000012141 0.000017952 226.23219999999986 AuxInfo=1/0/N:9,16,17,7,8,11,14,6,15,4,5,13,10,3,12,2,1/E:(4,5)(10,11)/CRV:2.3,3.3,7.3,9.3,13.3,15.3/rA:38SNCCCCCCCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s3;s6;s1s10;s1s11;s10;s12;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000210815 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H21NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.23219999999986 0 1 AuxInfo=1/0/N:9,16,17,7,8,11,14,6,15,4,5,13,10,3,12,2,1/E:(4,5)(10,11)/CRV:2.3,3.3,7.3,9.3,13.3,15.3/rA:38SNCCCCCCCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s3;s6;s1s10;s1s11;s10;s12;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10121.inp" -scrdir="/scratch/" chk=000210815-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210815 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 32 14 12 12 12 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 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 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 0 2 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 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| 0.000416 0.000105 0.044507 0.017361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.303074e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1383.3898902694 220 504 220 67 67 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 38 38 38 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 0 226.23219999999986 AuxInfo=1/0/N:9,16,17,7,8,11,14,6,15,4,5,13,10,3,12,2,1/E:(4,5)(10,11)/CRV:2.3,3.3,7.3,9.3,13.3,15.3/rA:38SNCCCCCCCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s3;s6;s1s10;s1s11;s10;s12;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.447720 0.000000 3.365631 1.497031 0.000000 4.705551 1.486918 2.470895 0.000000 3.986112 1.487163 2.495294 2.443122 0.000000 3.519506 2.531499 1.564514 3.004265 3.873960 0.000000 5.324670 2.503768 3.841710 1.543229 2.924429 4.363392 0.000000 4.670293 2.498429 3.853500 2.920499 1.541691 5.016249 2.522043 0.000000 5.706762 2.962271 4.389407 2.544458 2.543760 5.320968 1.544006 1.544206 0.000000 2.895280 2.532942 1.537391 3.845552 2.888563 2.580519 5.035914 4.320122 5.270440 0.000000 2.901079 2.993306 2.640253 3.457909 4.370585 1.544369 4.417542 5.178580 5.495224 3.396621 0.000000 1.842265 3.240727 2.635551 4.673314 3.504237 3.289653 5.623014 4.656554 5.810206 1.426616 3.509317 0.000000 1.896914 3.750106 3.326518 4.619429 4.841567 2.598728 5.454688 5.641805 6.292585 3.396611 1.535612 2.893332 0.000000 4.179048 3.578385 2.524163 4.742625 3.583321 3.601243 5.989812 5.087502 6.042090 1.420676 4.678607 2.432960 4.696345 0.000000 2.765494 4.542301 3.916110 6.003606 4.508762 4.599321 6.906771 5.604345 6.909314 2.466933 4.834215 1.417438 3.983588 2.796546 0.000000 4.672385 4.798357 3.851715 6.063663 4.582788 4.832540 7.214544 5.977975 7.113254 2.482164 5.744892 2.835049 5.443445 1.411812 2.436520 0.000000 4.109066 5.191339 4.400987 6.601616 4.971918 5.246995 7.613172 6.199251 7.494705 2.867182 5.813769 2.463839 5.153741 2.438386 1.411834 1.411789 0.000000 4.457170 2.142568 1.124208 2.666457 2.849153 2.152964 4.142401 4.264044 4.617336 2.125078 3.526201 3.478577 4.349365 2.479879 4.585805 3.891410 4.760437 0.000000 5.556056 2.158250 2.782410 1.124873 2.736037 3.473621 2.188639 3.348971 2.835563 4.136445 4.281293 5.203333 5.475765 4.725958 6.451238 6.078080 6.829772 2.498784 0.000000 4.792152 2.124978 2.659523 1.103634 3.399311 2.561725 2.170583 3.918968 3.493907 4.150396 2.883729 4.932621 4.265715 5.132314 6.326890 6.488023 7.000345 2.907618 1.791476 0.000000 3.476295 2.116547 2.686467 3.393063 1.102073 4.101546 3.922202 2.174484 3.496012 2.450796 4.537827 2.778837 4.662856 3.092870 3.573497 3.839083 4.036785 3.182654 3.733612 4.223218 0.000000 4.938324 2.160446 2.811131 2.735363 1.124094 4.283153 3.345359 2.185413 2.827605 3.231281 5.080631 4.142429 5.676365 3.512036 5.030087 4.536872 5.201978 2.707722 2.545771 3.739907 1.793052 0.000000 4.547184 2.909407 2.183936 2.820193 4.295551 1.107099 4.212670 5.342595 5.337910 3.476028 2.164186 4.348928 3.511582 4.314076 5.656277 5.632721 6.207537 2.331548 3.105624 2.122767 4.751671 4.541689 0.000000 3.827613 3.455506 2.173945 4.043000 4.644078 1.107976 5.448022 5.917121 6.334735 2.654885 2.185604 3.320394 2.788345 3.412675 4.426049 4.500719 4.933082 2.540941 4.369755 3.618844 4.692611 4.959923 1.766904 0.000000 6.329150 3.451289 4.638713 2.175604 3.921539 4.984768 1.107480 3.495216 2.198003 5.955039 5.070781 6.633410 6.258569 6.845761 7.943585 8.126265 8.612370 4.779377 2.488774 2.496087 4.964595 4.153290 4.603985 6.061797 0.000000 4.878471 2.768840 4.111069 2.166622 3.340524 4.416978 1.107408 2.805878 2.178261 5.206054 4.082188 5.534536 4.987613 6.339391 6.829319 7.502560 7.713165 4.660536 3.095392 2.468592 4.156176 4.035807 4.398582 5.516986 1.788461 0.000000 4.111899 2.758284 4.116086 3.332035 2.163784 5.084121 2.807241 1.107012 2.181844 4.476185 4.923706 4.491994 5.194381 5.446325 5.433827 6.256716 6.244028 4.767948 4.034677 4.147118 2.470718 3.091676 5.529519 5.994182 3.834131 2.637105 0.000000 5.364695 3.446617 4.658578 3.919243 2.173141 5.954457 3.493818 1.107246 2.195919 4.891782 6.192648 5.183975 6.540670 5.444678 5.915494 6.157061 6.362983 4.964042 4.159957 4.962985 2.501525 2.486736 6.314688 6.781955 4.355757 3.829937 1.788127 0.000000 6.362861 3.956178 5.423615 3.508815 3.509091 6.275601 2.193986 2.195880 1.106597 6.257842 6.272616 6.660908 7.010638 7.070166 7.718971 8.082356 8.369488 5.711010 3.852713 4.338335 4.343411 3.845226 6.288164 7.316911 2.564803 2.501530 2.509542 2.563544 0.000000 6.460462 3.396509 4.643505 2.836704 2.833059 5.681955 2.180820 2.181160 1.110131 5.546206 6.115480 6.290455 7.004008 6.091449 7.341212 7.178799 7.739767 4.604026 2.670479 3.835510 3.833922 2.658639 5.584270 6.636501 2.501875 3.092420 3.095151 2.501013 1.782047 0.000000 3.842191 3.955086 3.556665 4.127598 5.389932 2.166854 5.038159 6.140420 6.280886 4.380811 1.110753 4.516125 2.148902 5.573130 5.778661 6.640729 6.734327 4.278366 4.893637 3.313490 5.627127 6.042471 2.380254 2.570294 5.510603 4.665716 5.881263 7.188381 7.011740 6.883181 0.000000 3.005969 2.585069 2.825012 2.864932 3.934996 2.179005 3.524764 4.457561 4.648351 3.754112 1.105196 3.855678 2.160931 5.101172 5.231590 6.212479 6.268892 3.738262 3.861474 2.362586 4.255175 4.744700 2.574045 3.093895 4.195778 3.045975 4.125927 5.520618 5.328673 5.374907 1.786312 0.000000 2.459824 4.417303 3.641232 5.340028 5.465512 2.821373 6.345627 6.447247 7.158240 3.447182 2.201866 2.940322 1.104208 4.539627 3.795247 5.141684 4.835356 4.534281 6.064130 4.962079 5.182467 6.184875 3.761529 2.556685 7.133835 5.980720 6.086502 7.291889 7.946540 7.781164 2.579366 3.095716 0.000000 2.399209 4.549110 4.340597 5.290521 5.624251 3.542742 5.907684 6.209050 6.799526 4.454805 2.187055 3.803297 1.104812 5.771546 4.768599 6.454861 6.032253 5.378179 6.241871 4.864941 5.466218 6.542147 4.318422 3.776383 6.663256 5.260124 5.605783 7.122140 7.389133 7.614606 2.434492 2.541896 1.792448 0.000000 5.059063 3.740904 2.670916 4.630223 3.760040 3.750062 5.956800 5.285069 6.026559 2.167387 5.061344 3.424578 5.365776 1.096867 3.893387 2.170892 3.429558 2.142668 4.362187 5.025076 3.541671 3.387945 4.203708 3.584366 6.688933 6.473523 5.825511 5.634290 7.101365 5.893490 5.871157 5.457812 5.231010 6.463125 0.000000 2.823471 5.281941 4.797991 6.746725 5.248484 5.333408 7.518213 6.154822 7.510850 3.449044 5.291569 2.167060 4.184899 3.891361 1.095079 3.432699 2.179423 5.571596 7.304735 7.035364 4.281592 5.889869 6.425979 5.174209 8.580388 7.302689 5.810486 6.438897 8.223758 8.047903 6.188337 5.654129 4.003481 4.757470 4.988222 0.000000 5.767718 5.665243 4.701546 6.835498 5.351570 5.690791 8.009020 6.741526 7.832137 3.467061 6.723432 3.930478 6.488390 2.177716 3.435059 1.095538 2.182600 4.529362 6.702565 7.288410 4.663624 5.114381 6.389873 5.292611 8.872219 8.391550 7.125817 6.817724 8.813053 7.770362 7.578649 7.209437 6.128859 7.512374 2.497518 4.347149 0.000000 4.939763 6.254016 5.496364 7.675100 5.940569 6.312588 8.643523 7.089853 8.444394 3.962687 6.827257 3.452963 6.048738 3.437723 2.177271 2.184645 1.095566 5.828104 7.891882 8.091599 4.953253 6.144083 7.279906 5.941354 9.657354 8.725677 7.105338 7.148066 9.279853 8.680568 7.723637 7.295041 5.663628 6.853445 4.342394 2.511305 2.527273 0.000000 C15H21NS 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 0 226.23219999999986 AuxInfo=1/0/N:9,16,17,7,8,11,14,6,15,4,5,13,10,3,12,2,1/E:(4,5)(10,11)/CRV:2.3,3.3,7.3,9.3,13.3,15.3/rA:38SNCCCCCCCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s3;s6;s1s10;s1s11;s10;s12;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6087011 0.3332324 0.2838022 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= 11026 NPrTT= 54375 LenC2= 10266 LenP2D= 33342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.32D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1035.70476862671 -1035.78905678039 -0.084288153685 -1036.01839332464 -0.229336544247 -1036.01902860177 -0.000635277128 -1036.02626432376 -0.007235721991 -1036.02656627788 -0.000301954126 -1036.02661719504 -0.000050917154 -1036.02662266426 -0.000005469219 -1036.02683373016 -0.000211065905 -1036.02683431526 -0.000000585100 -1036.02683410265 0.000000212616 -1036.02683466251 -0.000000559865 -1036.02683467489 -0.000000012376 -1036.02683467542 -0.000000000531 -1036.02683467555 -0.000000000131 -1036.02683467553 0.000000000020 -1036.02683467554 -0.000000000009 -1036.02683468 17 1.031479724009e+03 -5.193936480833e+03 1.743040031879e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908112. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.40D+02 5.81D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 4.09D+01 1.21D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.17D-01 4.08D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 5.90D-05 8.00D-04. 59 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 9.59D-09 7.00D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 5.55D-13 4.17D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 5.31D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 520 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.312 25.795 181.556 7.273 -9.176 156.123 307.683 62.316 323.654 23.526 -40.298 306.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3252.500S 2017-11-20T15:49:15.000+01:00 -88.06829 -13.97905 -9.93080 -9.93014 -9.91887 -9.91624 -9.90976 -9.90687 -9.90590 -9.90527 -9.90479 -9.90226 -9.89401 -9.89283 -9.88465 -9.88325 -9.87945 -7.66952 -5.69302 -5.68808 -5.67824 -0.83544 -0.78186 -0.73434 -0.71592 -0.69186 -0.68468 -0.66869 -0.65701 -0.60609 -0.58455 -0.55474 -0.55025 -0.53966 -0.50761 -0.49977 -0.47979 -0.45382 -0.43297 -0.42103 -0.40905 -0.40180 -0.39365 -0.38641 -0.38101 -0.37184 -0.36963 -0.36484 -0.35243 -0.34670 -0.34051 -0.32971 -0.32402 -0.31779 -0.30350 -0.29570 -0.29290 -0.29087 -0.28390 -0.27167 -0.26637 -0.26150 -0.25970 -0.22872 -0.21960 -0.18168 -0.15190 -0.04520 -0.03842 0.02573 0.03821 0.08007 0.08756 0.09187 0.10644 0.10968 0.11253 0.11552 0.11743 0.12715 0.13012 0.13309 0.13489 0.14060 0.14451 0.15149 0.15615 0.16033 0.16653 0.17137 0.17896 0.18299 0.19090 0.19385 0.20058 0.20618 0.20954 0.21452 0.21860 0.22506 0.22934 0.23169 0.24188 0.24902 0.25640 0.26041 0.26975 0.27767 0.28640 0.29501 0.30168 0.30638 0.31343 0.31850 0.32449 0.32780 0.33667 0.33693 0.35173 0.36030 0.36110 0.36657 0.37113 0.38696 0.38949 0.39373 0.39995 0.40866 0.41697 0.42092 0.43133 0.43553 0.43896 0.44516 0.46104 0.46245 0.48573 0.48776 0.48833 0.50407 0.52752 0.53757 0.54303 0.54703 0.55575 0.57026 0.58106 0.60691 0.61875 0.62272 0.63472 0.65559 0.66854 0.69089 0.71859 0.74975 0.75706 0.80833 0.82093 0.83569 0.86089 0.87459 0.88684 0.91976 0.92460 0.92954 0.94619 0.96272 0.97076 0.98019 0.99333 1.00441 1.01845 1.04264 1.07156 1.08701 1.09890 1.11124 1.11509 1.12693 1.13178 1.13712 1.16277 1.17244 1.17922 1.18396 1.19867 1.22181 1.23163 1.24375 1.28840 1.31146 1.33581 1.37921 1.40697 1.41932 1.48434 1.50520 1.64469 5.16895 5.20900 5.27147 7.51917 22.34468 22.50282 22.51950 22.55481 22.57537 22.60757 22.61586 22.63030 22.66434 22.67819 22.68137 22.68958 22.70111 22.71018 22.79647 31.57863 191.77559 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 S N C C C 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 0.197861 -0.099082 -0.115229 -0.370860 -0.356463 -0.476943 -0.402375 -0.403401 -0.400741 0.530924 -0.321029 -0.404798 -0.691076 -0.451590 -0.246686 -0.238715 -0.245260 0.179295 0.171917 0.214988 0.238670 0.164032 0.214034 0.219866 0.188422 0.205350 0.212380 0.189270 0.212678 0.187040 0.193887 0.244809 0.256421 0.251615 0.236857 0.256290 0.227880 0.229762 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 17 S N C C C C C C C C C C C C C C C 0.197861 -0.099082 0.064066 0.016045 0.046239 -0.043043 -0.008603 -0.001751 -0.001023 0.530924 0.117667 -0.404798 -0.183040 -0.214733 0.009604 -0.010834 -0.015498 0.00000 1.32227617e-01 -2.74637508e-02 7.94443866e-01 1.95311909e+02 2.57954008e+01 1.81556391e+02 7.27307312e+00 -9.17571443e+00 1.56123260e+02 -10.5889 -0.0015 -0.0007 0.0011 9.3548 13.3656 45.7973 50.1985 70.1112 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.5441 49.4080 70.1045 93.2210 135.1245 150.3517 222.5994 227.1890 246.4768 267.9066 272.3116 297.8125 318.5919 340.6143 386.4995 402.2256 414.2428 437.0655 444.4268 485.4986 503.1429 564.3129 583.3176 608.3422 639.5249 661.1239 743.6987 760.1579 764.0134 778.3570 804.3100 831.9208 853.5267 857.7679 869.6049 884.0524 920.1874 924.6594 952.4500 956.0505 957.7658 987.9180 1006.9674 1028.9930 1032.5192 1047.6336 1056.6805 1081.0365 1084.0823 1118.1647 1122.7709 1126.0888 1146.4768 1151.1533 1153.6053 1173.4703 1198.6927 1209.5152 1229.2165 1248.6619 1259.5501 1265.5249 1269.2348 1281.9839 1290.6171 1306.3718 1331.7264 1337.7778 1344.2664 1352.5346 1356.0271 1358.1206 1366.9463 1379.6583 1390.7113 1423.6378 1433.4043 1433.6770 1450.0388 1460.3408 1462.4597 1463.1408 1471.1253 1474.7750 1481.9614 1573.6078 1593.5571 2795.5730 2805.3743 2821.9883 2963.9211 2965.8019 2983.2221 2986.8597 2987.4043 3009.8716 3029.8239 3031.5268 3042.9518 3046.0137 3051.9528 3053.4921 3067.3044 3083.3187 3118.2372 3132.3221 3146.5647 3163.9802 2.9499 5.1455 4.1898 3.1896 4.0083 3.1673 2.4027 2.2783 3.5568 3.1190 3.8880 3.2059 2.7654 3.0267 1.8944 4.5894 2.9233 2.8827 2.8940 2.6746 2.1816 3.4413 2.5230 5.4294 3.7518 5.2469 3.4620 1.5442 3.3687 2.2190 1.4804 2.0029 2.6321 1.4383 2.1279 1.5095 2.3259 2.4335 1.8582 1.3246 1.7334 1.3336 2.4476 3.3246 3.3806 2.2814 1.9315 1.4459 1.8613 2.4221 2.5347 1.7889 1.8615 1.4559 1.3892 1.0725 1.3946 1.5549 1.8500 1.3240 1.2575 1.3668 1.1750 1.2783 1.3253 1.2023 1.2892 1.6467 1.4528 1.5048 1.9969 1.4713 1.4635 1.6900 1.6319 1.9980 1.0877 1.0979 1.0900 1.0944 2.0534 1.0868 1.0942 1.1300 1.0953 6.1860 6.3117 1.0798 1.0720 1.0707 1.0650 1.0622 1.0611 1.0613 1.0619 1.0590 1.0981 1.0978 1.0977 1.0920 1.0952 1.1025 1.0876 1.1058 1.0864 1.0879 1.0937 1.1008 0.0036 0.0074 0.0121 0.0163 0.0431 0.0422 0.0701 0.0693 0.1273 0.1319 0.1699 0.1675 0.1654 0.2069 0.1667 0.4375 0.2956 0.3245 0.3368 0.3714 0.3254 0.6457 0.5058 1.1839 0.9041 1.3512 1.1282 0.5257 1.1585 0.7921 0.5643 0.8167 1.1298 0.6235 0.9481 0.6951 1.1603 1.2259 0.9932 0.7133 0.9368 0.7669 1.4622 2.0740 2.1235 1.4753 1.2706 0.9956 1.2888 1.7842 1.8826 1.3365 1.4416 1.1367 1.0893 0.8702 1.1806 1.3402 1.6470 1.2162 1.1754 1.2897 1.1152 1.2378 1.3006 1.2089 1.3471 1.7363 1.5468 1.6219 2.1635 1.5989 1.6112 1.8953 1.8596 2.3858 1.3167 1.3296 1.3503 1.3751 2.5876 1.3708 1.3953 1.4480 1.4173 9.0251 9.4435 4.9720 4.9709 5.0239 5.5125 5.5046 5.5640 5.5784 5.5838 5.6526 5.9394 5.9443 5.9888 5.9693 6.0104 6.0564 6.0287 6.1939 6.2240 6.2890 6.3799 6.4928 0.0594 0.5359 0.3119 0.5164 0.1077 2.4082 0.5996 1.1554 0.0618 1.0352 0.7990 0.6559 4.2825 1.5716 1.0241 0.2417 1.2731 2.9523 0.4259 5.0771 1.6390 0.7145 1.7441 0.3060 2.8084 2.7801 4.1496 55.7089 1.4302 37.0893 0.1469 1.5899 10.0584 3.7026 5.9483 2.6609 0.0724 14.6554 16.3745 2.0974 19.2489 0.1156 10.3516 14.1853 9.3644 5.4136 6.8116 8.6571 18.0215 8.0332 7.0248 1.5817 11.9465 10.1177 6.3235 0.3943 0.8259 3.9037 19.8647 5.2890 4.2132 5.4534 10.1159 4.6391 2.1866 11.3828 5.4193 8.1484 1.0879 3.2200 0.9083 0.4989 5.2056 0.5651 5.4438 9.7247 11.9381 10.9488 6.9722 17.3218 21.0217 3.0683 7.6074 21.9451 3.2558 2.9950 2.3488 33.8142 59.8115 191.4474 36.1547 41.2194 43.1231 39.5433 33.2289 43.8531 67.7572 25.3204 71.3509 14.3859 24.2209 76.2141 24.7298 20.5705 5.8072 7.1010 18.9671 31.1498 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 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