Gaussian 09 GINC-KIMIK2125 CBGUSER 000050160 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2121999999998 0 1 AuxInfo=1/0/N:23,22,21,20,17,19,15,11,18,16,13,10,7,14,12,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s9;s7;s10;s11s12;s12;s10;s14;s13;s14;s15s16;s17s18;s16;s18;s21s22;s4;s5;s6;s8;s11;s2;s15;s3;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3551.inp" -scrdir="/scratch/" chk=000050160.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050160 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 16 16 16 12 12 12 12 12 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 15.9949146 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 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 0 0 0 0 0 0 0 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 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 R41 R42 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 4 5 6 29 8 31 5 6 24 7 25 8 26 9 11 9 27 10 12 15 13 28 13 14 17 16 18 19 30 19 21 20 32 20 22 33 34 23 35 23 36 37 1.4328 1.4353 1.428 0.9726 1.4258 0.9723 1.5055 1.4964 1.0803 1.5035 1.0856 1.5411 1.0966 1.4167 1.4008 1.5267 1.0942 1.4287 1.4189 1.4126 1.3979 1.0901 1.4123 1.4228 1.4013 1.4118 1.4161 1.3971 1.0869 1.3951 1.4029 1.3936 1.0885 1.3981 1.4027 1.0881 1.088 1.3925 1.0879 1.3926 1.0879 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 1 1 5 5 6 1 1 4 4 7 2 2 2 4 4 8 5 5 9 3 3 3 6 6 9 7 7 8 9 9 12 7 7 13 10 10 13 11 11 12 12 12 16 10 10 19 14 14 19 13 13 20 14 14 20 15 15 16 17 17 18 16 16 23 18 18 23 21 21 22 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 29 31 6 24 6 24 24 7 25 7 25 25 4 8 26 8 26 26 9 11 11 6 9 27 9 27 27 8 10 10 12 15 15 13 28 28 13 14 14 12 17 17 16 18 18 19 30 30 19 21 21 20 32 32 20 22 22 16 33 33 18 34 34 23 35 35 23 36 36 22 37 37 107.3701 108.5114 115.996 118.5672 118.4451 119.3167 114.6533 117.3006 116.6272 118.1384 116.3094 117.1459 110.7409 108.7696 107.1951 112.3655 108.684 108.9379 121.266 119.9324 118.8002 109.7049 107.5054 107.9608 114.8884 106.4871 110.1155 117.7489 120.4813 121.7437 118.9747 123.9389 117.0858 121.8591 118.464 119.676 120.207 120.8666 118.9261 119.6098 120.4932 119.8951 120.1991 120.4479 119.3528 122.1698 121.2102 116.6183 118.9954 119.7997 121.2046 120.9023 120.5734 118.5242 119.2897 119.683 121.0272 120.6743 118.6503 120.6754 120.5366 118.7552 120.7078 120.553 120.6359 118.8111 120.5721 120.6421 118.7858 120.039 119.9856 119.9753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 31 31 31 6 6 24 24 1 1 1 5 5 5 24 24 24 1 1 4 4 25 25 2 2 2 4 4 4 26 26 26 5 5 11 11 5 5 9 9 3 3 6 6 27 27 7 7 8 8 9 9 15 15 9 9 12 12 7 7 28 28 10 10 14 14 10 10 13 13 11 11 12 12 12 12 18 18 12 12 16 16 10 10 30 30 14 14 21 21 14 14 19 19 13 13 32 32 14 14 22 22 14 14 20 20 16 16 35 35 18 18 36 36 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 6 6 6 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 4 8 26 6 9 27 7 25 7 25 2 8 26 2 8 26 2 8 26 9 11 9 11 9 11 3 9 27 3 9 27 3 9 27 8 10 8 10 13 28 13 28 7 10 7 10 7 10 12 15 12 15 13 14 13 14 19 30 19 30 12 17 12 17 11 17 11 17 16 18 16 18 20 32 20 32 19 21 19 21 20 22 20 22 16 33 16 33 15 33 15 33 23 35 23 35 18 34 18 34 17 34 17 34 23 36 23 36 22 37 22 37 21 37 21 37 -57.7836 178.2692 60.6254 -69.1051 56.465 175.2373 -1.702 -149.0147 146.3236 -0.9891 -22.2687 99.5927 -139.7694 -88.7849 33.0764 153.7144 121.7476 -116.391 4.2469 -83.8088 96.6295 -17.0973 163.341 129.9436 -49.6181 -163.8815 74.8952 -47.2922 73.1423 -48.081 -170.2684 -47.3492 -168.5725 69.2401 1.5343 -176.6368 -178.8991 2.9297 178.4378 -1.2197 -1.1346 179.2078 -91.003 87.1437 31.4137 -150.4396 151.6188 -30.2346 -2.8615 176.8454 179.0417 -1.2514 0.986 -179.2088 -178.7409 1.0643 179.3177 -1.1782 -0.9703 178.5338 -0.7178 179.7859 178.9357 -0.5606 0.7813 -179.7194 -179.0277 0.4716 -0.4674 179.6527 179.3402 -0.5396 179.4002 -0.5036 -0.0947 -179.9985 -0.2775 179.9444 179.6036 -0.1744 0.2272 -179.8936 -179.6537 0.2255 0.2561 -179.8482 -179.2695 0.6262 0.386 -179.5076 -179.8392 0.2672 0.0178 179.9817 -179.7552 0.2087 -0.2273 179.9884 179.6784 -0.1058 0.1586 179.9386 -179.7189 0.0611 -0.1213 179.9624 179.7557 -0.1605 0.089 179.996 -179.8755 0.0315 -0.0366 -179.9437 179.8812 -0.0259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 12211 LenP2D= 39966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.44D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00555 0.01017 0.01138 0.01423 0.01492 0.01832 0.01858 0.01862 0.01892 0.01941 0.01970 0.02015 0.02023 0.02029 0.02040 0.02067 0.02090 0.02097 0.02109 0.02116 0.02118 0.02124 0.02141 0.02147 0.02154 0.02187 0.02567 0.02733 0.04111 0.04534 0.05691 0.06357 0.07075 0.08075 0.12622 0.13848 0.14137 0.15185 0.15696 0.15997 0.16000 0.16000 0.16000 0.16003 0.16007 0.16050 0.16376 0.17407 0.17991 0.19407 0.19900 0.22126 0.22426 0.22680 0.23477 0.23538 0.24092 0.24262 0.24578 0.24816 0.24961 0.25007 0.25454 0.27789 0.28724 0.28811 0.30486 0.31576 0.33472 0.34279 0.34416 0.34812 0.34993 0.35030 0.35049 0.35052 0.35073 0.35188 0.35281 0.35363 0.35986 0.36110 0.37099 0.38333 0.39907 0.40568 0.41538 0.41898 0.42213 0.42718 0.42874 0.43728 0.44342 0.44530 0.44825 0.45047 0.45401 0.45478 0.45565 0.46125 0.46640 0.49436 0.52553 0.53711 RFO step: Lambda=-2.07275244D-07. 1 2 3 0.00111081 0.00000139 0.00000000 0.00000144 0.00000095 0.00000095 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 R41 R42 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 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 2.86989 2.91687 2.76778 1.88696 2.82027 1.87276 2.82882 2.90553 2.06895 2.81700 2.07326 2.92970 2.08360 2.69405 2.66755 2.87442 2.08114 2.70451 2.73099 2.74038 2.67584 2.07300 2.72764 2.71727 2.73543 2.72364 2.72749 2.61284 2.06531 2.73196 2.68547 2.61212 2.07132 2.73530 2.68532 2.07166 2.07156 2.66633 2.07131 2.66712 2.07150 2.06964 1.85896 1.89802 1.96240 1.97996 2.05761 2.08834 2.05996 2.04167 1.93629 2.09674 2.07781 2.03216 1.92996 1.91710 1.86572 1.96677 1.91830 1.86212 2.10009 2.07442 2.10837 1.90983 1.93367 1.82533 2.00926 1.83770 1.93696 2.09081 2.08274 2.10847 2.08940 2.13436 2.05928 2.11597 2.08533 2.08183 2.09406 2.10313 2.08598 2.07513 2.12737 2.08065 2.09628 2.09897 2.08793 2.11943 2.07885 2.08470 2.06718 2.08329 2.13269 2.11331 2.06614 2.10373 2.07441 2.08115 2.12762 2.12067 2.09605 2.06645 2.11297 2.10338 2.06684 2.10526 2.08112 2.09681 2.10649 2.08045 2.09624 2.10222 2.09072 2.09024 0.43572 -1.74582 2.52346 -1.72157 0.51216 2.60024 -0.06732 -2.78440 2.65432 -0.06276 -0.40572 1.74735 -2.46151 -1.60371 0.54936 2.62369 1.95092 -2.17920 -0.10487 -1.43698 1.73112 -0.22912 2.93898 2.49866 -0.61642 -2.69395 1.39840 -0.74067 1.42904 -0.76180 -2.90087 -0.67777 -2.86861 1.27551 -0.00059 -3.09073 3.11397 0.02383 3.12385 -0.02886 0.00890 3.13937 -1.67238 1.41698 0.50608 -2.68774 2.59102 -0.60280 -0.03673 3.08630 -3.12633 -0.00330 0.01791 -3.12996 -3.10591 0.02941 3.13325 -0.03023 -0.02660 3.09310 -0.02777 3.12318 3.12492 -0.00731 0.01421 -3.13650 -3.12117 0.01131 -0.01142 3.13433 3.12393 -0.01350 3.13077 -0.01387 -0.00143 3.13711 -0.01020 3.13957 3.12726 -0.00616 0.00587 -3.13818 -3.13159 0.00755 0.00528 3.14057 -3.11435 0.02094 0.01345 -3.12195 -3.13656 0.01123 0.00058 3.14138 -3.13253 0.00828 -0.00637 3.13732 3.13834 -0.00115 0.00416 -3.13949 -3.13491 0.00463 -0.00340 3.13902 3.13565 -0.00510 0.00365 -3.13982 -3.13714 0.00258 -0.00221 3.14126 3.13854 -0.00118 0.00001 0.00009 0.00005 0.00003 -0.00013 0.00000 0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00003 0.00002 0.00000 0.00002 -0.00005 0.00001 0.00000 0.00004 0.00000 -0.00003 0.00003 0.00003 0.00004 0.00001 -0.00004 0.00004 0.00004 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00009 0.00002 -0.00001 0.00000 -0.00005 0.00004 0.00001 0.00003 -0.00004 0.00005 -0.00006 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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0.00052 0.00033 0.00062 0.00042 0.00069 0.00050 0.00044 0.00043 0.00030 0.00091 0.00090 0.00077 0.00041 0.00040 0.00026 -0.00036 0.00013 -0.00016 0.00033 -0.00015 0.00011 -0.00035 -0.00009 -0.00042 -0.00091 -0.00044 -0.00093 -0.00023 -0.00072 -0.00014 -0.00036 0.00035 0.00013 -0.00003 -0.00006 0.00018 0.00015 0.00001 0.00009 -0.00021 -0.00012 0.00017 0.00022 -0.00009 -0.00004 0.00002 -0.00003 0.00004 0.00000 -0.00004 0.00000 -0.00006 -0.00003 0.00001 0.00003 0.00005 0.00007 -0.00003 0.00000 -0.00006 -0.00003 0.00001 0.00000 0.00004 0.00003 0.00015 0.00016 0.00006 0.00008 -0.00003 -0.00004 -0.00006 -0.00007 0.00001 -0.00002 0.00004 0.00001 -0.00008 0.00004 -0.00010 0.00002 0.00005 -0.00007 0.00006 -0.00006 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00045 0.00040 0.00037 0.00020 -0.00019 0.00001 0.00005 0.00004 0.00000 -0.00022 0.00003 -0.00011 0.00005 -0.00013 0.00011 0.00011 0.00007 0.00006 -0.00002 -0.00017 -0.00001 0.00001 0.00011 0.00004 -0.00012 0.00005 0.00006 0.00011 0.00001 -0.00015 0.00009 0.00010 0.00000 -0.00014 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00075 0.00011 -0.00023 -0.00020 -0.00006 0.00012 0.00012 0.00028 -0.00050 0.00036 -0.00039 0.00008 -0.00044 -0.00003 -0.00023 0.00055 0.00020 -0.00008 0.00001 0.00000 -0.00001 0.00008 -0.00018 -0.00018 0.00042 0.00001 -0.00019 0.00027 0.00008 -0.00036 -0.00008 -0.00004 0.00012 -0.00001 -0.00002 0.00003 0.00005 -0.00004 -0.00001 -0.00004 0.00006 -0.00002 -0.00007 -0.00001 0.00008 -0.00009 0.00014 -0.00005 0.00006 -0.00008 0.00002 0.00002 0.00019 -0.00021 0.00000 -0.00006 0.00006 0.00003 -0.00019 0.00016 0.00002 -0.00021 0.00018 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00077 0.00040 0.00063 0.00377 0.00424 0.00381 -0.00046 -0.00061 0.00003 -0.00012 -0.00125 -0.00122 -0.00083 -0.00121 -0.00118 -0.00079 -0.00170 -0.00167 -0.00128 0.00086 0.00088 0.00121 0.00123 0.00124 0.00126 0.00218 0.00203 0.00201 0.00238 0.00223 0.00221 0.00185 0.00171 0.00168 -0.00008 0.00030 -0.00009 0.00028 -0.00026 -0.00011 -0.00024 -0.00009 -0.00197 -0.00234 -0.00169 -0.00205 -0.00152 -0.00189 -0.00017 -0.00025 0.00019 0.00010 0.00003 0.00003 0.00011 0.00011 -0.00010 -0.00012 -0.00018 -0.00021 0.00009 0.00014 -0.00005 -0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00005 0.00007 -0.00006 -0.00005 -0.00004 -0.00004 0.00003 0.00005 0.00001 0.00003 0.00013 0.00012 0.00015 0.00014 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00003 0.00005 -0.00005 0.00003 -0.00001 -0.00009 -0.00003 -0.00012 0.00000 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00000 2.87034 2.91728 2.76815 1.88715 2.82007 1.87277 2.82886 2.90557 2.06896 2.81678 2.07329 2.92959 2.08365 2.69391 2.66766 2.87454 2.08121 2.70457 2.73097 2.74021 2.67583 2.07301 2.72775 2.71731 2.73531 2.72369 2.72755 2.61295 2.06531 2.73181 2.68556 2.61222 2.07132 2.73516 2.68537 2.07166 2.07157 2.66632 2.07132 2.66715 2.07151 2.06965 1.85821 1.89812 1.96218 1.97976 2.05755 2.08846 2.06008 2.04196 1.93579 2.09710 2.07743 2.03224 1.92952 1.91707 1.86549 1.96732 1.91850 1.86205 2.10009 2.07442 2.10836 1.90991 1.93349 1.82515 2.00968 1.83770 1.93677 2.09108 2.08282 2.10811 2.08932 2.13432 2.05940 2.11596 2.08531 2.08186 2.09411 2.10309 2.08597 2.07509 2.12743 2.08063 2.09620 2.09896 2.08801 2.11934 2.07899 2.08465 2.06723 2.08321 2.13271 2.11333 2.06633 2.10352 2.07441 2.08109 2.12768 2.12069 2.09586 2.06662 2.11299 2.10317 2.06702 2.10527 2.08113 2.09678 2.10650 2.08047 2.09622 2.10225 2.09070 2.09023 0.43649 -1.74542 2.52409 -1.71780 0.51640 2.60405 -0.06778 -2.78501 2.65435 -0.06288 -0.40697 1.74612 -2.46234 -1.60493 0.54817 2.62290 1.94922 -2.18087 -0.10614 -1.43612 1.73200 -0.22792 2.94021 2.49990 -0.61516 -2.69177 1.40043 -0.73866 1.43142 -0.75957 -2.89866 -0.67591 -2.86690 1.27719 -0.00067 -3.09043 3.11387 0.02411 3.12359 -0.02897 0.00866 3.13928 -1.67435 1.41464 0.50440 -2.68979 2.58950 -0.60469 -0.03690 3.08605 -3.12614 -0.00319 0.01794 -3.12993 -3.10580 0.02952 3.13315 -0.03036 -0.02678 3.09289 -0.02768 3.12332 3.12487 -0.00732 0.01422 -3.13652 -3.12117 0.01128 -0.01141 3.13433 3.12394 -0.01351 3.13078 -0.01384 -0.00138 3.13718 -0.01026 3.13951 3.12722 -0.00619 0.00589 -3.13813 -3.13158 0.00758 0.00541 3.14069 -3.11420 0.02109 0.01344 -3.12195 -3.13658 0.01122 0.00059 3.14137 -3.13250 0.00828 -0.00640 3.13738 3.13828 -0.00112 0.00416 -3.13958 -3.13494 0.00451 -0.00341 3.13903 3.13567 -0.00508 0.00366 -3.13983 -3.13711 0.00258 -0.00223 3.14126 3.13852 -0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000019 0.006387 0.001111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.485990e-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 R41 R42 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 4 5 6 29 8 31 5 6 24 7 25 8 26 9 11 9 27 10 12 15 13 28 13 14 17 16 18 19 30 19 21 20 32 20 22 33 34 23 35 23 36 37 1.5187 1.5435 1.4646 0.9985 1.4924 0.991 1.4969 1.5375 1.0948 1.4907 1.0971 1.5503 1.1026 1.4256 1.4116 1.5211 1.1013 1.4312 1.4452 1.4501 1.416 1.097 1.4434 1.4379 1.4475 1.4413 1.4433 1.3827 1.0929 1.4457 1.4211 1.3823 1.0961 1.4475 1.421 1.0963 1.0962 1.411 1.0961 1.4114 1.0962 1.0952 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 8 1 1 5 5 6 1 1 4 4 7 2 2 2 4 4 8 5 5 9 3 3 3 6 6 9 7 7 8 9 9 12 7 7 13 10 10 13 11 11 12 12 12 16 10 10 19 14 14 19 13 13 20 14 14 20 15 15 16 17 17 18 16 16 23 18 18 23 21 21 22 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 29 31 6 24 6 24 24 7 25 7 25 25 4 8 26 8 26 26 9 11 11 6 9 27 9 27 27 8 10 10 12 15 15 13 28 28 13 14 14 12 17 17 16 18 18 19 30 30 19 21 21 20 32 32 20 22 22 16 33 33 18 34 34 23 35 35 23 36 36 22 37 37 106.5108 108.7483 112.4375 113.4432 117.8925 119.6529 118.0272 116.9792 110.9411 120.1345 119.0498 116.4343 110.5783 109.842 106.8977 112.6874 109.9107 106.6918 120.3261 118.8557 120.8005 109.4254 110.7909 104.584 115.1223 105.2923 110.9799 119.7947 119.3322 120.8064 119.7137 122.2901 117.9881 121.2361 119.4808 119.2801 119.981 120.5004 119.5177 118.8961 121.8894 119.2123 120.1077 120.2624 119.6295 121.4344 119.1094 119.4445 118.4405 119.3639 122.194 121.0837 118.3813 120.5348 118.8549 119.2413 121.9037 121.5053 120.0946 118.3991 121.0643 120.5145 118.4211 120.6224 119.2393 120.1384 120.6932 119.2009 120.1059 120.4484 119.7894 119.7622 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 31 31 31 6 6 24 24 1 1 1 5 5 5 24 24 24 1 1 4 4 25 25 2 2 2 4 4 4 26 26 26 5 5 11 11 5 5 9 9 3 3 6 6 27 27 7 7 8 8 9 9 15 15 9 9 12 12 7 7 28 28 10 10 14 14 10 10 13 13 11 11 12 12 12 12 18 18 12 12 16 16 10 10 30 30 14 14 21 21 14 14 19 19 13 13 32 32 14 14 22 22 14 14 20 20 16 16 35 35 18 18 36 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 6 6 6 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 4 8 26 6 9 27 7 25 7 25 2 8 26 2 8 26 2 8 26 9 11 9 11 9 11 3 9 27 3 9 27 3 9 27 8 10 8 10 13 28 13 28 7 10 7 10 7 10 12 15 12 15 13 14 13 14 19 30 19 30 12 17 12 17 11 17 11 17 16 18 16 18 20 32 20 32 19 21 19 21 20 22 20 22 16 33 16 33 15 33 15 33 23 35 23 35 18 34 18 34 17 34 17 34 23 36 23 36 22 37 22 37 21 37 21 24.9647 -100.028 144.5838 -98.6386 29.3447 148.9826 -3.8572 -159.5344 152.0813 -3.5959 -23.2461 100.1156 -141.034 -91.8859 31.4758 150.3262 111.7796 -124.8587 -6.0083 -82.333 99.186 -13.1277 168.3912 143.1625 -35.3185 -154.3518 80.1222 -42.4373 81.878 -43.648 -166.2076 -38.8331 -164.3591 73.0814 -0.0341 -177.0857 178.4171 1.3655 178.9834 -1.6536 0.5098 179.8727 -95.8201 81.1872 28.9964 -153.9962 148.4547 -34.5379 -2.1043 176.832 -179.1253 -0.189 1.0261 -179.3334 -177.9556 1.6848 179.5221 -1.7323 -1.524 177.2216 -1.5912 178.9452 179.0446 -0.419 0.8139 -179.7079 -178.8301 0.648 -0.6543 179.5842 178.9879 -0.7737 179.3798 -0.7948 -0.0821 179.7432 -0.5842 179.884 179.1789 -0.3529 0.336 -179.8047 -179.4267 0.4326 0.3023 179.9414 -178.4392 1.1999 0.7704 -178.8746 -179.7118 0.6432 0.033 179.9877 -179.4805 0.4742 -0.3649 179.7555 179.8136 -0.0661 0.2385 -179.8794 -179.6169 0.2652 -0.195 179.8527 179.6598 -0.2925 0.2093 -179.8982 -179.7449 0.1476 -0.1267 179.9808 179.8251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13262 0.85898 0.97375 0.94672 1.17091 1.10920 1.08254 0.33777 0.30683 0.31132 1.13229 0.85949 0.94385 0.90717 1.12490 1.34735 0.99135 0.33327 0.50711 0.25467 1.13229 0.85948 0.94391 0.90180 1.33643 1.13863 0.98987 0.51920 0.35856 0.23020 1.17425 0.81401 0.75603 0.53447 0.94535 0.82613 0.85513 0.16591 -0.01333 0.11766 1.17427 0.81398 0.75283 0.59646 0.87779 0.92187 0.81892 0.08176 0.15221 0.10421 1.17434 0.81399 0.74095 0.59582 0.93277 0.92412 0.73639 0.19671 0.10679 -0.00039 1.17430 0.81376 0.75159 0.41093 0.90162 0.92953 0.79038 -0.09507 -0.29237 0.21054 1.17433 0.81392 0.73450 0.65002 0.89385 0.94000 0.75456 0.06072 0.23093 0.04137 1.17433 0.81364 0.74677 0.46750 0.91072 0.90830 0.77598 -0.11356 -0.05040 0.25104 1.17426 0.81369 0.75277 0.44394 0.92757 0.93454 0.78253 -0.14071 -0.17295 0.20875 1.17430 0.81382 0.74566 0.61519 0.93029 0.94393 0.76726 0.25502 0.24611 0.25413 1.17423 0.81358 0.75012 0.45575 0.93318 0.93428 0.78509 -0.08125 0.00633 0.21042 1.17424 0.81369 0.75766 0.37989 0.94392 0.93726 0.78165 -0.10713 -0.39183 0.18948 1.17422 0.81358 0.74935 0.46244 0.93056 0.93470 0.78992 -0.04483 0.00275 0.21117 1.17432 0.81392 0.74809 0.57848 0.94222 0.93420 0.75755 0.14735 0.11412 0.23626 1.17425 0.81373 0.75983 0.37283 0.94380 0.93786 0.77909 -0.10558 -0.39994 0.19576 1.17432 0.81391 0.74898 0.57207 0.93358 0.94259 0.76109 0.16038 0.17263 0.24865 1.17426 0.81374 0.75944 0.36940 0.93888 0.93907 0.77957 -0.22363 -0.25552 0.19757 1.17433 0.81391 0.74929 0.57136 0.93304 0.94466 0.75728 0.19513 0.15213 0.24814 1.17433 0.81392 0.74949 0.57365 0.94287 0.93484 0.75857 0.22199 0.09693 0.24708 1.17433 0.81395 0.75178 0.55004 0.92594 0.94719 0.76217 0.08657 0.21379 0.24753 1.17433 0.81396 0.75157 0.55220 0.93046 0.94172 0.76287 0.10942 0.18547 0.24800 1.17436 0.81408 0.75337 0.52599 0.94806 0.92902 0.75529 0.14562 -0.03697 0.24094 0.52427 0.23560 0.52096 0.23440 0.52174 0.23794 0.52035 0.21657 0.51926 0.22561 0.49765 0.15087 0.52080 0.23532 0.49683 0.15860 0.51999 0.23252 0.51930 0.23773 0.51968 0.23560 0.51996 0.23202 0.51983 0.23385 0.52079 0.24475 -0.3411 -0.8934 -1.7340 1.9802 -104.2051 -123.9512 -138.1896 -0.0054 6.6304 6.6668 17.9102 -1.8359 -16.0743 -0.0054 6.6304 6.6668 -21.7762 -18.6028 -3.6862 49.2636 15.1799 -2.6834 -18.0767 -10.4577 4.6733 -21.5472 -6001.2168 -1806.2879 -392.9036 -110.7954 1.4262 55.2870 37.7184 -18.5053 -7.3149 -1489.2740 -1253.8275 -456.6434 87.9774 1.0758 25.2194 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 0 288.2121999999998 AuxInfo=1/0/N:23,22,21,20,17,19,15,11,18,16,13,10,7,14,12,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s9;s7;s10;s11s12;s12;s10;s14;s13;s14;s15s16;s17s18;s16;s18;s21s22;s4;s5;s6;s8;s11;s2;s15;s3;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.690898 0.000000 4.473067 3.721021 0.000000 1.518681 2.468256 3.224471 0.000000 1.543543 3.365563 3.623639 1.496945 0.000000 2.540251 1.464645 2.483917 1.537542 2.599680 0.000000 2.586969 3.593325 3.382399 2.589122 1.490691 2.966759 0.000000 3.477598 2.467826 1.492421 2.570281 2.934311 1.550328 2.549728 0.000000 3.380438 3.224484 2.480439 2.976745 2.529952 2.592206 1.425627 1.521079 0.000000 4.681934 4.300083 3.268275 4.406449 3.835352 3.881226 2.465690 2.567427 1.431166 0.000000 3.494738 4.816385 4.603876 3.858357 2.499173 4.357667 1.411608 3.853197 2.466977 2.849896 0.000000 5.243967 5.379042 4.550324 5.268787 4.336342 5.045218 2.846261 3.889196 2.487394 1.445176 2.462461 0.000000 4.751223 5.593684 5.106241 5.046706 3.813321 5.238222 2.463883 4.396569 2.875939 2.501343 1.415993 1.443403 0.000000 6.647993 6.579629 5.621705 6.677818 5.773981 6.332696 4.284122 5.070531 3.805173 2.503107 3.774621 1.437919 2.489213 0.000000 5.795611 4.793232 3.427320 5.329356 5.051559 4.448837 3.811102 2.985934 2.523596 1.450146 4.298636 2.481622 3.808983 2.856062 0.000000 7.452443 6.885938 5.704649 7.299064 6.628690 6.673425 5.166262 5.278531 4.325504 2.894435 4.957040 2.494820 3.809555 1.441289 2.467977 0.000000 5.877014 6.931158 6.511532 6.340154 5.001508 6.645418 3.797051 5.844044 4.323272 3.817712 2.503198 2.493625 1.447528 2.858377 4.974681 4.299514 0.000000 7.480182 7.740515 6.920062 7.690053 6.606391 7.529871 5.157935 6.362311 4.985833 3.822587 4.292348 2.498526 2.876518 1.443328 4.299316 2.493475 2.463864 0.000000 7.045316 6.065152 4.712479 6.676531 6.283066 5.820009 4.936171 4.368486 3.785327 2.471035 5.130984 2.851251 4.294464 2.480323 1.382655 1.445691 5.157561 3.803168 0.000000 7.111262 7.860159 7.272825 7.508347 6.245096 7.630092 4.928034 6.657095 5.163561 4.311727 3.762550 2.866640 2.464162 2.488926 5.163278 3.807997 1.382275 1.447458 4.968932 0.000000 8.837774 8.231467 7.035922 8.719188 8.023239 8.072695 6.549234 6.669848 5.746385 4.315416 6.219785 3.786659 4.960060 2.470931 3.772138 1.421090 5.137562 2.851747 2.509720 4.299011 0.000000 8.860148 8.945583 8.036033 9.042934 8.004765 8.781268 6.542325 7.541582 6.249449 4.974157 5.713133 3.788347 4.297420 2.471076 5.138037 2.850075 3.767215 1.421008 4.295419 2.507680 2.449721 0.000000 9.457217 9.158173 8.084510 9.492355 8.620626 9.015194 7.130954 7.670632 6.563708 5.169231 6.531591 4.284769 5.152627 2.846853 4.928246 2.460288 4.925281 2.461446 3.796075 3.796415 1.410961 1.411379 0.000000 2.197286 3.222738 3.709754 1.094843 2.249715 2.268197 3.535877 3.403305 3.967108 5.394757 4.730857 6.260357 5.982255 7.672451 6.265557 8.286666 7.231897 8.669027 7.626293 8.439141 9.707285 10.029699 10.488375 0.000000 2.190139 4.396832 4.338374 2.244872 1.097121 3.572879 2.209516 3.903982 3.420332 4.614312 2.754818 4.904339 4.140960 6.313797 5.890373 7.285331 5.130731 6.988539 7.062285 6.446643 8.645478 8.401080 9.131307 2.572052 0.000000 3.394327 2.073568 2.523100 2.175871 3.469587 1.102592 3.959427 2.145035 3.482454 4.690972 5.368488 5.952552 6.235057 7.188006 5.033061 7.392943 7.658049 8.444081 6.398204 8.615494 8.768765 9.656002 9.796503 2.430773 4.309926 0.000000 4.236500 2.516389 2.065881 3.462843 3.927909 2.125315 3.411815 1.101290 2.173951 2.738548 4.602075 4.152360 4.917738 5.131245 2.668375 5.076549 6.338533 6.504237 3.981850 6.991550 6.398612 7.561605 7.515437 4.280209 4.946477 2.499121 0.000000 3.571291 5.411979 5.429207 4.169771 2.693998 4.975148 2.172593 4.721533 3.455495 3.946807 1.096985 3.457292 2.174353 4.659268 5.395424 5.932450 2.730822 4.930526 6.202247 4.107082 7.129226 6.334605 7.296879 4.899689 2.563854 5.972248 5.542950 0.000000 2.032520 0.998534 4.288696 2.393480 2.991028 1.993371 3.283482 2.950149 3.268011 4.360359 4.347581 5.217684 5.209410 6.463391 5.092979 6.952758 6.455267 7.493861 6.319458 7.456412 8.296801 8.746542 9.096494 3.228571 3.977002 2.820665 3.180282 4.811965 0.000000 5.829813 4.437864 2.898742 5.156592 5.185402 4.052184 4.172683 2.614370 2.758364 2.199865 4.944223 3.471363 4.693162 3.948617 1.092913 3.453716 5.951886 5.391754 2.142864 6.229961 4.650370 6.201826 5.896354 6.009726 6.086784 4.431128 2.035760 6.024776 4.939427 0.000000 4.468252 4.300378 0.991023 3.262904 3.333708 2.973779 3.079471 2.039655 2.470405 3.251519 4.163761 4.320658 4.706742 5.430921 3.664645 5.681065 6.047410 6.622700 4.880081 6.857002 7.010042 7.779712 7.944965 3.696002 3.852306 3.162685 2.844600 4.916504 4.696395 3.390816 0.000000 5.910867 7.344765 7.116639 6.525904 5.094287 7.056600 4.133905 6.443219 4.948267 4.689531 2.727026 3.477331 2.192062 3.954335 5.944862 5.395517 1.096097 3.461871 6.222797 2.156768 6.209630 4.661287 5.906588 7.336146 5.025919 8.084586 7.043832 2.494743 6.762486 6.871954 6.588314 0.000000 7.912682 6.656065 5.212427 7.449052 7.199603 6.447317 5.916161 5.001992 4.673661 3.465052 6.202473 3.947420 5.390526 3.467134 2.152594 2.190756 6.223621 4.679204 1.096276 5.940829 2.734655 4.926367 4.139435 8.361116 8.012225 6.893775 4.444231 7.281073 7.022870 2.469696 5.491033 7.297840 0.000000 7.992582 8.874362 8.342673 8.473416 7.155835 8.670481 5.908269 7.737553 6.235443 5.407873 4.656675 3.962748 3.462086 3.474363 6.228690 4.681745 2.156660 2.192544 5.939473 1.096224 4.926895 2.730966 4.136717 9.379795 7.264257 9.669314 8.082988 4.818248 8.418746 7.303675 7.891531 2.495775 6.859374 0.000000 9.539860 8.669951 7.382074 9.322056 8.758612 8.532992 7.315573 7.099480 6.365800 4.951776 7.129413 4.668696 5.934968 3.462392 4.116895 2.177750 6.208256 3.947829 2.739783 5.395086 1.096090 3.442307 2.178354 10.293420 9.437739 9.134142 6.693046 8.085317 8.837773 4.809008 7.452017 7.287664 2.506627 6.006378 0.000000 9.577080 9.845651 9.013981 9.854698 8.729227 9.695858 7.305219 8.508337 7.158084 5.948370 6.333246 4.671640 4.934174 3.462959 6.208584 3.946260 4.110618 2.177341 5.391593 2.734341 3.442115 1.096191 2.178466 10.828629 9.038421 10.604109 8.579582 6.811731 9.576560 7.280396 8.703075 4.822064 6.006292 2.498615 4.346329 0.000000 10.543087 10.187927 9.092269 10.579716 9.715795 10.071154 8.226157 8.712152 7.642235 6.237637 7.609845 5.379974 6.220659 3.942059 5.900132 3.449693 5.896104 3.450363 4.680343 4.678750 2.173875 2.173958 1.095207 11.575774 10.219670 10.832034 8.508696 8.348246 10.139838 6.816367 8.965792 6.827144 4.839544 4.834032 2.505412 2.504891 0.000000 0.5940120 0.1752593 0.1448973 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= 251 251 251 251 251 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 12186 LenP2D= 39794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.57D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -994.591952989311 -994.691819606299 -0.099866616988 -994.835834551325 -0.144014945026 -994.845313914469 -0.009479363144 -994.866395815967 -0.021081901498 -994.873035409790 -0.006639593822 -994.873288041182 -0.000252631392 -994.873316644513 -0.000028603331 -994.873318072809 -0.000001428296 -994.873209535928 0.000108536881 -994.873209722980 -0.000000187052 -994.873209829120 -0.000000106140 -994.873210179021 -0.000000349902 -994.873210194891 -0.000000015870 -994.873210195214 -0.000000000323 -994.873210195316 -0.000000000102 -994.873210195382 -0.000000000066 -994.873210195377 0.000000000005 -994.873210195 18 9.916663679724e+02 -5.987294784124e+03 2.167076211963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072954. IVT= 221928 IEndB= 221928 NGot= 4160749568 MDV= 3602363475 LenX= 3602363475 LenY= 3602296470 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34202952e-01 -3.51476567e-01 -6.82194674e-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 8 8 8 6 6 6 6 6 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 -0.022228812 -0.037587812 0.046549260 0.018711047 0.009688875 0.019873442 -0.006401875 0.029545774 -0.020353773 0.002590793 0.013869917 -0.028672787 0.024772887 0.019082541 -0.024469933 0.002892360 0.011723593 -0.000282940 0.001252916 -0.001222447 -0.000078299 0.010498717 -0.011188517 0.022332749 -0.010392800 0.003893971 0.007470113 -0.017639798 -0.009078143 0.000574204 -0.016297742 -0.007010609 -0.004475658 0.010756783 0.003268000 -0.000337823 -0.016054278 -0.002265415 -0.000312267 -0.009766889 -0.002677365 -0.000694516 0.015281984 0.029525756 0.002450001 0.018047413 -0.000058735 0.001399894 0.036105628 -0.018918101 0.002172116 0.013338614 0.007807531 0.001185451 -0.040716643 0.016677389 -0.002636684 -0.024668699 -0.034459982 -0.002787510 0.009875981 0.008308510 0.000861914 0.011951070 -0.003348722 0.000710798 0.009151897 0.002596135 0.000685357 -0.012578907 -0.007268537 -0.004307472 0.000175643 -0.011244371 -0.003130961 -0.002399646 0.007958107 -0.011755359 0.000284359 0.005778837 -0.001265066 0.000535544 -0.005303315 -0.000100392 -0.010254658 -0.006496748 0.011297180 -0.005986740 0.001403503 -0.000886180 -0.001556434 -0.012539975 -0.011785572 -0.004193327 -0.003975263 -0.000272725 0.003133779 0.004224296 0.000104043 0.005459407 -0.002129940 0.000416432 -0.001309314 0.006194814 0.000001687 0.001490757 -0.006202162 0.000024877 0.006138983 0.001428610 0.000496399 0.046549260 0.013454082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -994.910368482981 -994.910422669667 -0.000054186686 -994.910416346648 0.000006323019 -994.910426018247 -0.000009671600 -994.910423762319 0.000002255929 -994.910423178992 0.000000583326 -994.910424127219 -0.000000948226 -994.910424385429 -0.000000258210 -994.910424399785 -0.000000014356 -994.910424400029 -0.000000000244 -994.910424400239 -0.000000000210 -994.910424400215 0.000000000024 -994.910424400 12 9.900962482397e+02 -5.933838872429e+03 2.141031052922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072954. IVT= 221928 IEndB= 221928 NGot= 4160749568 MDV= 3602363475 LenX= 3602363475 LenY= 3602296470 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792143 -18.767267 -18.751199 -9.974925 -9.970486 -9.959083 -9.957627 -9.935303 -9.933313 -9.932515 -9.932260 -9.931319 -9.929624 -9.928417 -9.928169 -9.922076 -9.920901 -9.920162 -9.919074 -9.918406 -9.918122 -9.917982 -9.915651 -0.978223 -0.933298 -0.917826 -0.826251 -0.792030 -0.767744 -0.748057 -0.718320 -0.698684 -0.688286 -0.684780 -0.657468 -0.634997 -0.603668 -0.583530 -0.577390 -0.566217 -0.560771 -0.529836 -0.500179 -0.488027 -0.481520 -0.472926 -0.459665 -0.455122 -0.448524 -0.433456 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0.457608 0.469471 0.485524 0.496665 0.503801 0.507304 0.513733 0.531064 0.541484 0.551676 0.562835 0.574360 0.579460 0.587658 0.592789 0.608690 0.617033 0.627879 0.641643 0.651174 0.660201 0.660963 0.665941 0.679882 0.687048 0.693872 0.700296 0.705782 0.757307 0.766227 0.776806 0.811334 0.822379 0.825444 0.861392 0.876352 0.883367 0.896772 0.907090 0.925071 0.933400 0.945548 0.951334 0.960274 0.964488 0.971961 0.987100 0.989713 0.999337 1.002702 1.008401 1.027241 1.044928 1.046557 1.068274 1.096987 1.113238 1.132211 1.136535 1.159292 1.171944 1.195691 1.201159 1.218226 1.222815 1.254860 1.260587 1.278778 1.324089 1.354441 1.372846 1.391992 1.414642 1.442923 1.467536 1.609003 1.716511 1.788266 22.241070 22.454853 22.487958 22.507501 22.526437 22.565328 22.590800 22.601716 22.605909 22.633771 22.652486 22.662288 22.683722 22.712482 22.752055 22.758803 22.768493 22.781405 22.793785 22.832884 41.466588 41.517239 41.540898 29.118281 29.118346 29.118072 15.955720 15.956301 15.957742 15.958262 15.952747 15.952895 15.952474 15.952589 15.951691 15.953141 15.951880 15.952784 15.952546 15.953639 15.954045 15.955099 15.954441 15.953615 15.954369 15.953522 2.239742 2.486126 2.588984 1.481282 1.534374 1.526753 1.591517 1.649083 1.689254 1.669895 1.687159 1.712007 1.850946 1.538837 1.566104 1.521634 1.535648 1.484035 1.657045 1.297679 1.494017 1.303185 1.422772 1.460233 1.355275 1.514058 1.356569 1.487452 1.373270 1.396976 1.450161 1.432381 1.147583 1.369912 1.431909 1.453837 1.410731 1.379039 1.468650 1.527967 1.467505 1.405251 1.056859 1.661996 1.618030 1.703364 1.900243 1.634526 1.674070 1.312988 1.502467 2.227822 1.921181 1.418762 2.266239 1.298539 1.447000 1.595860 1.414436 1.527088 1.721062 2.130737 1.750263 1.739270 1.618165 1.692799 1.426422 1.318444 1.213305 1.348517 1.336579 1.631543 1.213567 1.391154 1.254024 1.397002 1.779888 1.582833 1.371827 1.690733 1.589057 1.691169 1.496416 1.807475 1.609552 1.699479 1.329093 1.473356 1.273095 1.221165 1.503119 1.279698 1.715755 1.334180 1.303978 1.349026 1.740274 1.554259 1.624401 1.350645 1.832290 1.940072 1.671432 1.673779 1.910982 1.910863 1.585539 1.767982 1.720401 1.872259 1.914005 1.573177 2.094773 1.974746 1.806668 1.856951 1.540456 1.793913 2.038179 1.695830 1.758235 1.705980 1.951926 1.966476 2.261414 1.937582 2.157723 1.867042 1.697889 2.269024 1.636136 1.923267 2.254446 2.128288 1.883345 1.940797 1.896051 1.873553 1.794811 2.022940 1.967223 1.967452 2.087034 2.301270 2.198848 2.143538 2.310529 2.133104 2.187637 2.498737 2.717539 2.956265 2.020302 2.705919 2.235542 2.711856 2.536759 2.663871 3.007704 2.406682 2.599212 2.311462 1.949555 2.237661 2.202527 2.414917 2.613702 2.432931 2.412270 2.587149 2.533146 2.890497 2.844062 2.653370 2.841892 2.820239 2.805595 2.756150 2.749735 2.793337 2.726032 2.899389 2.850507 2.995959 2.858048 2.873097 2.917693 2.990638 2.975227 2.750912 2.957503 2.844510 2.805371 2.885857 2.856922 2.786284 3.003174 2.899054 3.124625 2.824151 2.996753 3.057234 3.151751 2.926240 2.950998 3.039190 2.874307 2.905995 2.970277 5.102460 4.916639 4.968396 57.414002 57.417152 57.410451 57.404284 57.407280 57.407600 57.401516 57.407070 57.399673 57.410962 57.408530 57.380378 57.405524 57.406480 57.400234 57.396284 57.396501 57.391171 57.391803 57.387991 105.848995 105.846502 105.846699 9.900962482397D+02 PT5761.800S 2017-05-16T22:49:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O C C C C C 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 -0.230633 -0.401442 -0.410370 -0.175604 -0.294293 -0.221490 0.404788 -0.294198 0.115692 0.275589 -0.745698 0.018266 0.521185 -0.023862 -0.446523 0.528362 -0.528206 0.507215 -0.539273 -0.513659 -0.473296 -0.470004 -0.249767 0.240126 0.244638 0.240318 0.263081 0.255131 0.351480 0.243884 0.344575 0.247488 0.242967 0.244719 0.248025 0.246328 0.234459 0.00000 -9.95908 -9.95763 -9.93530 -9.93331 -9.93252 -9.93226 -9.93132 -9.92962 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253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13277 0.85892 0.97848 0.96696 1.15621 1.12488 1.01307 0.37682 0.36569 0.32774 1.13235 0.85944 0.94571 0.91468 1.34287 1.12229 0.97137 0.53277 0.34884 0.27405 1.13239 0.85941 0.94832 0.91570 1.32993 1.14349 0.95006 0.53693 0.39688 0.22733 1.17443 0.81397 0.75874 0.57094 0.94199 0.82821 0.78918 0.15798 0.02587 0.12720 1.17439 0.81392 0.75329 0.63621 0.88283 0.93342 0.76047 0.05655 0.15825 0.11593 1.17443 0.81400 0.74040 0.59725 0.91951 0.90969 0.72696 0.12130 0.12721 0.04189 1.17432 0.81379 0.75151 0.41543 0.90097 0.92540 0.78867 -0.10293 -0.31982 0.21370 1.17443 0.81388 0.73689 0.64686 0.89723 0.91952 0.73769 0.05886 0.19188 0.06459 1.17433 0.81366 0.74381 0.48393 0.91088 0.90513 0.77898 -0.09061 -0.03221 0.26848 1.17433 0.81371 0.74975 0.49549 0.92081 0.91927 0.76917 -0.14954 -0.17382 0.21442 1.17433 0.81385 0.74465 0.62506 0.92157 0.93803 0.76518 0.26830 0.23646 0.25465 1.17430 0.81363 0.74659 0.50625 0.92194 0.91827 0.77705 -0.06311 -0.02050 0.21591 1.17433 0.81374 0.75290 0.45445 0.92908 0.91708 0.76815 -0.10898 -0.39319 0.19805 1.17429 0.81364 0.74588 0.51426 0.91826 0.92032 0.78117 -0.04431 -0.03844 0.21849 1.17435 0.81394 0.74905 0.57980 0.94502 0.92038 0.75530 0.12502 0.11892 0.23544 1.17434 0.81379 0.75527 0.44222 0.92778 0.91603 0.76877 -0.09877 -0.39432 0.20413 1.17436 0.81396 0.74928 0.57256 0.92568 0.93153 0.76066 0.15634 0.16366 0.24986 1.17434 0.81380 0.75500 0.43770 0.92505 0.91629 0.76962 -0.21975 -0.25475 0.20598 1.17437 0.81393 0.74968 0.57896 0.92797 0.93340 0.75206 0.18589 0.14570 0.24850 1.17438 0.81396 0.75050 0.57655 0.94185 0.91753 0.75343 0.20563 0.09935 0.24673 1.17437 0.81399 0.75151 0.56817 0.91493 0.94186 0.75571 0.08445 0.20995 0.24954 1.17437 0.81399 0.75123 0.56995 0.92164 0.93368 0.75685 0.10464 0.18448 0.25063 1.17440 0.81412 0.75356 0.53755 0.94165 0.91647 0.75115 0.14007 -0.02997 0.24294 0.51572 0.24314 0.51523 0.24012 0.51481 0.22606 0.51630 0.22641 0.51491 0.22967 0.47142 0.16221 0.51629 0.22722 0.48732 0.16709 0.51567 0.23892 0.51510 0.24488 0.51518 0.24416 0.51557 0.23774 0.51554 0.24062 0.51582 0.25381 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 O O O C C C C C 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 -0.301537 -0.444370 -0.440441 -0.188515 -0.285262 -0.172626 0.438966 -0.241835 0.043605 0.266398 -0.742086 0.009662 0.494392 -0.003556 -0.417202 0.490761 -0.497889 0.476716 -0.510474 -0.479900 -0.464465 -0.461461 -0.241948 0.241141 0.244647 0.259124 0.257292 0.255425 0.366366 0.256482 0.345597 0.245417 0.240016 0.240661 0.246690 0.243842 0.230371 0.00000 1.23622376e+00 -8.91749786e-01 -1.03354320e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1422 -2.2666 -2.6270 4.6810 -123.8511 -124.1104 -139.2959 7.2424 13.3118 3.4858 5.2347 4.9754 -10.2101 7.2424 13.3118 3.4858 128.6344 -31.8173 -11.8892 62.2508 -22.7587 -49.4946 2.7772 -16.0236 -0.3461 -7.9633 -6720.9036 -1893.3507 -392.2842 89.4456 302.7230 102.3671 53.5186 19.7026 -18.1172 -1538.7549 -1404.7959 -484.0892 27.5814 22.0923 64.5683 0 -994.9104244 6.874E-9 4.6E-5 3.8918767,3.6990685,-7.5909452,5.384546,9.8969749,2.591636 C01 [X(C20H14O3)] 1.2362238 -0.8917498 -1.0335432 @ -0.000068506 -0.000027493 0.000090045 -0.000016754 0.000055773 0.000085833 0.000068503 -0.000037734 0.000128063 -0.000063002 -0.000086966 -0.000011401 0.000207344 0.000103546 -0.000032854 0.000047064 -0.000020549 -0.000123929 -0.000041596 0.000006989 -0.000028922 -0.000066298 0.000060263 -0.000086413 0.000017904 -0.000065728 0.000027506 0.000022102 0.000092462 0.000006707 0.000014484 -0.000019040 0.000014714 0.000003607 0.000020196 -0.000004441 0.000022755 -0.000070637 0.000000300 -0.000001962 -0.000004971 -0.000002458 -0.000075906 -0.000057237 -0.000018705 -0.000074859 0.000066155 -0.000013031 -0.000071792 0.000024738 -0.000000286 -0.000012620 -0.000078117 -0.000007925 0.000084547 -0.000034315 -0.000004007 0.000061826 0.000064435 0.000014750 0.000034171 0.000002087 -0.000007794 0.000016128 0.000010662 -0.000001382 -0.000002570 0.000015709 -0.000008022 -0.000010277 0.000007143 0.000007677 -0.000050738 -0.000020149 0.000030671 -0.000012918 0.000018813 0.000013708 0.000006293 0.000011673 0.000001867 0.000001695 -0.000004268 0.000010906 0.000017332 -0.000035799 -0.000030142 0.000004689 0.000013943 -0.000007952 -0.000058262 -0.000020600 -0.000011442 0.000023990 -0.000007468 0.000008246 -0.000022846 0.000009154 -0.000010402 -0.000010183 -0.000013231 -0.000000493 -0.000002233 0.000008628 -0.000014038 0.000003868 0.000003898 -0.000004144 0.000005021 0.000008035 -0.000010811 288.2121999999998 AuxInfo=1/0/N:23,22,21,20,17,19,15,11,18,16,13,10,7,14,12,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s9;s7;s10;s11s12;s12;s10;s14;s13;s14;s15s16;s17s18;s16;s18;s21s22;s4;s5;s6;s8;s11;s2;s15;s3;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000050160 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:23,22,21,20,17,19,15,11,18,16,13,10,7,14,12,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s9;s7;s10;s11s12;s12;s10;s14;s13;s14;s15s16;s17s18;s16;s18;s21s22;s4;s5;s6;s8;s11;s2;s15;s3;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5020.inp" -scrdir="/scratch/" chk=000050160-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000050160 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 16 16 16 12 12 12 12 12 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 15.9949146 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 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 0 0 0 0 0 0 0 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 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| 0.000233 0.000055 0.045698 0.005082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.551338e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1807.8010697408 258 608 258 79 79 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 37 37 37 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 0 288.2121999999998 AuxInfo=1/0/N:23,22,21,20,17,19,15,11,18,16,13,10,7,14,12,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s9;s7;s10;s11s12;s12;s10;s14;s13;s14;s15s16;s17s18;s16;s18;s21s22;s4;s5;s6;s8;s11;s2;s15;s3;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.690898 0.000000 4.473068 3.721021 0.000000 1.518681 2.468257 3.224471 0.000000 1.543543 3.365563 3.623639 1.496944 0.000000 2.540251 1.464645 2.483918 1.537542 2.599679 0.000000 2.586969 3.593326 3.382399 2.589122 1.490691 2.966759 0.000000 3.477598 2.467827 1.492420 2.570282 2.934311 1.550329 2.549728 0.000000 3.380439 3.224485 2.480440 2.976746 2.529952 2.592207 1.425628 1.521080 0.000000 4.681935 4.300083 3.268275 4.406450 3.835352 3.881227 2.465691 2.567427 1.431165 0.000000 3.494738 4.816386 4.603876 3.858357 2.499173 4.357667 1.411608 3.853198 2.466977 2.849897 0.000000 5.243968 5.379043 4.550325 5.268787 4.336342 5.045219 2.846262 3.889197 2.487394 1.445177 2.462462 0.000000 4.751224 5.593685 5.106241 5.046707 3.813322 5.238222 2.463883 4.396569 2.875939 2.501344 1.415993 1.443403 0.000000 6.647993 6.579629 5.621705 6.677818 5.773981 6.332697 4.284123 5.070530 3.805172 2.503107 3.774621 1.437918 2.489213 0.000000 5.795612 4.793232 3.427320 5.329357 5.051559 4.448837 3.811103 2.985934 2.523596 1.450146 4.298637 2.481622 3.808983 2.856062 0.000000 7.452444 6.885938 5.704648 7.299064 6.628689 6.673425 5.166262 5.278530 4.325504 2.894434 4.957040 2.494819 3.809555 1.441289 2.467977 0.000000 5.877015 6.931158 6.511531 6.340154 5.001508 6.645418 3.797051 5.844044 4.323271 3.817711 2.503198 2.493625 1.447527 2.858377 4.974681 4.299513 0.000000 7.480182 7.740516 6.920062 7.690054 6.606392 7.529872 5.157936 6.362311 4.985832 3.822588 4.292348 2.498526 2.876518 1.443328 4.299317 2.493475 2.463863 0.000000 7.045317 6.065152 4.712479 6.676531 6.283066 5.820010 4.936171 4.368486 3.785327 2.471035 5.130984 2.851251 4.294464 2.480323 1.382655 1.445691 5.157561 3.803168 0.000000 7.111262 7.860159 7.272825 7.508347 6.245097 7.630093 4.928034 6.657095 5.163561 4.311727 3.762550 2.866640 2.464161 2.488926 5.163279 3.807997 1.382275 1.447458 4.968932 0.000000 8.837775 8.231466 7.035922 8.719188 8.023239 8.072695 6.549234 6.669847 5.746384 4.315415 6.219785 3.786658 4.960060 2.470931 3.772137 1.421090 5.137562 2.851747 2.509720 4.299011 0.000000 8.860149 8.945584 8.036033 9.042935 8.004766 8.781269 6.542325 7.541582 6.249449 4.974157 5.713133 3.788347 4.297420 2.471077 5.138038 2.850076 3.767215 1.421008 4.295420 2.507680 2.449722 0.000000 9.457217 9.158174 8.084510 9.492356 8.620626 9.015194 7.130954 7.670632 6.563707 5.169231 6.531591 4.284768 5.152627 2.846853 4.928246 2.460288 4.925280 2.461445 3.796075 3.796415 1.410961 1.411379 0.000000 2.197287 3.222738 3.709755 1.094843 2.249716 2.268197 3.535877 3.403306 3.967109 5.394757 4.730858 6.260357 5.982256 7.672451 6.265557 8.286666 7.231897 8.669028 7.626293 8.439141 9.707285 10.029699 10.488376 0.000000 2.190139 4.396833 4.338375 2.244872 1.097122 3.572879 2.209516 3.903982 3.420333 4.614312 2.754818 4.904339 4.140960 6.313797 5.890373 7.285331 5.130731 6.988540 7.062285 6.446643 8.645478 8.401081 9.131307 2.572052 0.000000 3.394327 2.073568 2.523100 2.175871 3.469586 1.102592 3.959427 2.145035 3.482455 4.690972 5.368487 5.952552 6.235057 7.188006 5.033061 7.392942 7.658048 8.444081 6.398204 8.615494 8.768764 9.656002 9.796502 2.430773 4.309926 0.000000 4.236500 2.516389 2.065881 3.462844 3.927909 2.125316 3.411816 1.101290 2.173951 2.738547 4.602075 4.152360 4.917738 5.131245 2.668375 5.076549 6.338532 6.504237 3.981850 6.991550 6.398612 7.561606 7.515436 4.280209 4.946478 2.499121 0.000000 3.571291 5.411979 5.429207 4.169770 2.693999 4.975148 2.172592 4.721533 3.455495 3.946806 1.096984 3.457291 2.174352 4.659267 5.395424 5.932449 2.730822 4.930525 6.202246 4.107082 7.129226 6.334605 7.296879 4.899690 2.563855 5.972247 5.542950 0.000000 2.032520 0.998534 4.288696 2.393480 2.991028 1.993371 3.283482 2.950150 3.268011 4.360359 4.347582 5.217684 5.209411 6.463391 5.092979 6.952758 6.455267 7.493862 6.319458 7.456412 8.296801 8.746543 9.096494 3.228571 3.977002 2.820665 3.180282 4.811965 0.000000 5.829813 4.437864 2.898742 5.156592 5.185401 4.052185 4.172683 2.614370 2.758363 2.199865 4.944223 3.471363 4.693162 3.948616 1.092912 3.453716 5.951885 5.391753 2.142864 6.229960 4.650369 6.201827 5.896353 6.009726 6.086784 4.431128 2.035760 6.024775 4.939427 0.000000 4.468252 4.300378 0.991024 3.262904 3.333707 2.973779 3.079471 2.039655 2.470405 3.251519 4.163761 4.320658 4.706742 5.430920 3.664645 5.681064 6.047409 6.622699 4.880081 6.857001 7.010042 7.779712 7.944964 3.696002 3.852306 3.162685 2.844601 4.916503 4.696395 3.390816 0.000000 5.910868 7.344766 7.116639 6.525904 5.094288 7.056600 4.133905 6.443218 4.948267 4.689531 2.727026 3.477330 2.192061 3.954334 5.944862 5.395517 1.096097 3.461870 6.222796 2.156767 6.209630 4.661287 5.906587 7.336147 5.025919 8.084585 7.043832 2.494743 6.762486 6.871953 6.588314 0.000000 7.912683 6.656065 5.212426 7.449053 7.199603 6.447317 5.916162 5.001991 4.673661 3.465053 6.202474 3.947421 5.390526 3.467135 2.152594 2.190756 6.223621 4.679205 1.096276 5.940830 2.734655 4.926368 4.139435 8.361116 8.012225 6.893774 4.444231 7.281073 7.022870 2.469696 5.491033 7.297840 0.000000 7.992583 8.874362 8.342673 8.473416 7.155835 8.670482 5.908269 7.737553 6.235443 5.407873 4.656675 3.962748 3.462086 3.474362 6.228691 4.681745 2.156660 2.192544 5.939473 1.096224 4.926895 2.730965 4.136717 9.379795 7.264257 9.669314 8.082988 4.818248 8.418746 7.303674 7.891530 2.495775 6.859374 0.000000 9.539861 8.669951 7.382074 9.322057 8.758612 8.532993 7.315574 7.099480 6.365800 4.951776 7.129413 4.668697 5.934969 3.462392 4.116895 2.177751 6.208257 3.947830 2.739783 5.395087 1.096090 3.442308 2.178355 10.293421 9.437740 9.134141 6.693046 8.085317 8.837773 4.809008 7.452017 7.287664 2.506628 6.006378 0.000000 9.577080 9.845651 9.013981 9.854698 8.729227 9.695858 7.305219 8.508337 7.158083 5.948370 6.333246 4.671639 4.934173 3.462959 6.208584 3.946260 4.110617 2.177340 5.391593 2.734341 3.442116 1.096190 2.178467 10.828630 9.038421 10.604109 8.579582 6.811730 9.576560 7.280396 8.703075 4.822063 6.006293 2.498614 4.346330 0.000000 10.543087 10.187927 9.092268 10.579717 9.715796 10.071155 8.226158 8.712152 7.642235 6.237637 7.609846 5.379973 6.220659 3.942059 5.900132 3.449694 5.896104 3.450363 4.680343 4.678751 2.173876 2.173958 1.095208 11.575775 10.219670 10.832034 8.508696 8.348246 10.139839 6.816367 8.965792 6.827144 4.839544 4.834031 2.505412 2.504892 0.000000 C20H14O3 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 0 288.2121999999998 AuxInfo=1/0/N:23,22,21,20,17,19,15,11,18,16,13,10,7,14,12,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s9;s7;s10;s11s12;s12;s10;s14;s13;s14;s15s16;s17s18;s16;s18;s21s22;s4;s5;s6;s8;s11;s2;s15;s3;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5940119 0.1752593 0.1448973 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= 13861 NPrTT= 72156 LenC2= 12186 LenP2D= 39794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.57D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -994.660780277987 -994.747992476523 -0.087212198536 -994.862158596640 -0.114166120117 -994.879523257744 -0.017364661105 -994.905128643684 -0.025605385939 -994.910227164539 -0.005098520855 -994.910364565529 -0.000137400990 -994.910414023255 -0.000049457726 -994.910416214528 -0.000002191273 -994.910400768325 0.000015446202 -994.910400981946 -0.000000213621 -994.910401038961 -0.000000057015 -994.910401247547 -0.000000208586 -994.910401269386 -0.000000021839 -994.910401271811 -0.000000002424 -994.910401271915 -0.000000000104 -994.910401271952 -0.000000000037 -994.910401272 17 9.900964586813e+02 -5.933839177822e+03 2.141031248128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567073378. IVT= 222352 IEndB= 222352 NGot= 4160749568 MDV= 3602363051 LenX= 3602363051 LenY= 3602296046 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862094. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 1.62D+03 3.32D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 4.53D+02 3.55D+00. 111 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 3.22D+00 1.62D-01. 111 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.45D-03 2.96D-03. 94 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.91D-07 4.68D-05. 14 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 4.30D-11 5.09D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.19D-14 8.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 555 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.651 11.759 241.460 -14.498 -5.163 110.792 869.785 56.124 562.329 -45.426 -12.347 196.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2923.900S 2017-05-16T22:55:44.000+02:00 -18.79214 -18.76727 -18.75120 -9.97492 -9.97048 -9.95908 -9.95762 -9.93530 -9.93331 -9.93251 -9.93225 -9.93132 -9.92962 -9.92841 -9.92817 -9.92207 -9.92090 -9.92016 -9.91907 -9.91840 -9.91812 -9.91798 -9.91565 -0.97822 -0.93330 -0.91783 -0.82625 -0.79203 -0.76774 -0.74806 -0.71832 -0.69868 -0.68828 -0.68478 -0.65747 -0.63500 -0.60367 -0.58353 -0.57739 -0.56622 -0.56077 -0.52983 -0.50017 -0.48803 -0.48152 -0.47293 -0.45966 -0.45512 -0.44852 -0.43346 -0.42132 -0.41303 -0.40102 -0.40072 -0.39182 -0.38251 -0.37845 -0.37146 -0.36586 -0.36374 -0.36179 -0.35245 -0.34317 -0.33701 -0.32754 -0.31755 -0.30890 -0.30443 -0.29773 -0.28494 -0.27327 -0.27037 -0.26032 -0.24301 -0.23960 -0.23795 -0.22332 -0.20748 -0.19333 -0.10023 -0.07758 -0.05154 -0.03449 -0.01882 -0.00310 0.03682 0.04276 0.05632 0.07838 0.08581 0.09390 0.09712 0.10119 0.10318 0.10589 0.11356 0.11650 0.12110 0.12629 0.13139 0.14629 0.15098 0.16008 0.16330 0.17134 0.17630 0.18434 0.19089 0.19474 0.20399 0.20816 0.21595 0.22100 0.22371 0.23486 0.24295 0.24605 0.24882 0.25229 0.26569 0.26887 0.28113 0.28202 0.28856 0.29331 0.30143 0.30972 0.31432 0.31628 0.31951 0.32370 0.32515 0.33348 0.33619 0.33975 0.34656 0.34879 0.35156 0.35909 0.36305 0.36603 0.36771 0.37195 0.38045 0.38187 0.38752 0.38881 0.40009 0.40840 0.41360 0.41611 0.42179 0.42466 0.43330 0.43528 0.44469 0.45176 0.45761 0.46947 0.48552 0.49667 0.50381 0.50731 0.51373 0.53106 0.54148 0.55167 0.56284 0.57436 0.57946 0.58766 0.59279 0.60869 0.61703 0.62788 0.64163 0.65118 0.66020 0.66096 0.66594 0.67988 0.68705 0.69388 0.70030 0.70577 0.75730 0.76623 0.77680 0.81133 0.82238 0.82545 0.86138 0.87635 0.88337 0.89677 0.90709 0.92507 0.93340 0.94555 0.95135 0.96028 0.96448 0.97197 0.98710 0.98973 0.99935 1.00271 1.00840 1.02724 1.04493 1.04656 1.06828 1.09699 1.11329 1.13224 1.13658 1.15930 1.17195 1.19573 1.20117 1.21825 1.22282 1.25487 1.26059 1.27878 1.32409 1.35445 1.37285 1.39200 1.41465 1.44292 1.46754 1.60900 1.71652 1.78827 22.24107 22.45486 22.48796 22.50750 22.52644 22.56533 22.59080 22.60172 22.60591 22.63377 22.65249 22.66229 22.68372 22.71249 22.75206 22.75881 22.76850 22.78141 22.79379 22.83289 41.46659 41.51724 41.54090 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 O O O C C C C C 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 -0.301550 -0.444387 -0.440455 -0.188540 -0.285248 -0.172611 0.438941 -0.241819 0.043824 0.266279 -0.742063 0.009790 0.494272 -0.003476 -0.417216 0.490670 -0.497863 0.476706 -0.510465 -0.479932 -0.464458 -0.461458 -0.241946 0.241143 0.244642 0.259115 0.257270 0.255418 0.366360 0.256478 0.345589 0.245411 0.240016 0.240667 0.246686 0.243842 0.230365 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 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.301550 -0.078027 -0.094866 0.052603 -0.040605 0.086504 0.438941 0.015451 0.043824 0.266279 -0.486645 0.009790 0.494272 -0.003476 -0.160739 0.490670 -0.252451 0.476706 -0.270449 -0.239265 -0.217772 -0.217616 -0.011581 0.00000 -1.26000901e+00 8.49551350e-01 -1.04047003e+00 3.81650524e+02 1.17590281e+01 2.41460451e+02 -1.44983773e+01 -5.16325147e+00 1.10791901e+02 -0.0007 -0.0007 -0.0005 4.0475 9.3090 13.4227 40.3097 49.9156 67.5611 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 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 40.2969 49.8226 67.5563 122.9109 140.3838 163.8964 175.0241 202.6071 216.1490 229.6395 242.7438 296.8559 310.9781 336.8703 369.1241 402.0693 426.0566 445.8781 465.9896 483.7172 495.7344 504.7452 512.0568 522.7748 532.4015 540.1519 564.1120 576.0812 593.0359 632.9957 647.4539 670.6585 693.7003 711.8942 745.0760 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