Gaussian 09 GINC-KIMIK2019 CBGUSER 000254658 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.14579999999995 0 1 AuxInfo=1/0/N:10,11,9,13,12,8,7,14,6,4,5,3,2,1/E:(1,2)/CRV:8.2,14.1/rA:35N1CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s4s7;s2;s3;s3;s5;s12;s1s13;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28691.inp" -scrdir="/scratch/" chk=000254658.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 000254658 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 14 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 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 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 2 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 3 5 7 9 4 10 11 6 8 15 6 12 16 17 18 8 19 20 21 22 23 24 25 26 27 28 29 30 31 13 32 33 14 34 35 1.1558 1.5868 1.5744 1.5607 1.513 1.5737 1.5319 1.5314 1.5531 1.5536 1.0941 1.5592 1.5314 1.1142 1.0993 1.0996 1.5512 1.0984 1.1004 1.1 1.0994 1.0969 1.0961 1.0959 1.0957 1.0939 1.0957 1.0943 1.0956 1.0955 1.5381 1.1093 1.1089 1.4531 1.1155 1.1151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 7 2 2 2 4 4 10 3 3 3 6 6 8 2 2 2 6 6 12 4 4 4 5 5 17 2 2 2 8 8 19 4 4 4 7 7 21 2 2 2 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 5 5 5 13 13 32 12 12 12 14 14 34 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 7 9 7 9 9 4 10 11 10 11 11 6 8 15 8 15 15 6 12 16 12 16 16 5 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 101.1594 101.6758 116.3384 108.2696 113.9823 113.969 92.3685 114.8728 114.5279 113.8598 113.8051 107.1643 102.7541 102.5351 115.2744 106.7833 114.0465 114.1309 102.8342 114.029 108.142 113.8311 109.3943 108.3693 103.7964 111.4099 111.4007 111.4923 112.3689 106.4908 103.7429 112.2346 111.0466 112.0878 111.6586 106.2054 103.3435 111.4142 111.8797 111.8169 111.9871 106.5232 111.3072 111.6416 111.712 107.0939 107.2875 107.5494 110.9105 113.4281 110.7766 106.96 107.5347 106.9457 113.2086 111.0133 110.8523 106.8552 107.0127 107.6207 111.4898 110.3582 109.5596 109.8719 109.7053 105.6912 111.2305 110.1407 110.2927 109.7346 109.6975 105.592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 1 1 14 14 13 13 19 19 -1 -2 180.0144 estimate D2E/DX2|estimate D2E/DX2 179.989 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 D117 5 5 5 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 7 7 7 2 2 2 10 10 10 11 11 11 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 3 3 3 8 8 8 15 15 15 3 3 3 6 6 6 15 15 15 2 2 2 12 12 12 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 19 19 19 20 20 20 5 5 5 32 32 32 33 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 4 10 11 4 10 11 4 10 11 6 12 16 6 12 16 6 12 16 8 19 20 8 19 20 8 19 20 23 24 25 23 24 25 23 24 25 6 8 15 6 8 15 6 8 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 17 18 5 17 18 5 17 18 7 21 22 7 21 22 7 21 22 4 17 18 4 17 18 4 17 18 13 32 33 13 32 33 13 32 33 4 21 22 4 21 22 4 21 22 14 34 35 14 34 35 14 34 35 -56.4014 61.3355 -173.9769 55.1322 172.8691 -62.4432 179.5471 -62.7159 61.9717 37.9963 161.7266 -77.6644 -68.4041 55.3262 175.9352 163.6375 -72.6322 47.9768 -35.8125 -157.0231 84.2682 70.2293 -50.9812 -169.6899 -161.8047 76.9848 -41.7239 -58.1695 61.4464 -178.0791 -175.3372 -55.7213 64.7533 59.6847 179.3006 -60.2249 55.2666 -55.4419 179.9391 -63.3273 -174.0358 61.3452 173.4551 62.7466 -61.8724 70.0757 -50.3146 -170.5893 174.8412 54.4509 -65.8238 -58.3942 -178.7845 60.9408 48.322 -71.8546 168.5859 -56.2122 -176.3888 64.0517 176.9909 56.8143 -62.7453 -34.107 85.9927 -155.2469 73.3925 -166.5079 -47.7475 -159.5824 -39.4827 79.2776 35.8499 -84.3686 156.5074 -71.8047 167.9769 48.8529 161.2202 41.0018 -78.1222 -2.6295 -122.6732 117.8585 -126.491 113.4653 -6.003 112.1273 -7.9164 -127.3847 170.4589 -67.1467 48.828 -71.9731 50.4213 166.396 49.9769 172.3713 -71.654 0.2568 120.1998 -120.3277 121.5659 -118.4912 0.9814 -119.4074 0.5355 120.0081 179.1535 57.2613 -58.8969 56.4799 -65.4123 178.4295 -59.3001 178.8076 62.6495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 7632 LenP2D= 26098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.10D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00262 0.00298 0.00321 0.00369 0.00585 0.00859 0.02216 0.02474 0.02835 0.03369 0.03447 0.03666 0.03799 0.04141 0.04270 0.04612 0.04685 0.04788 0.04974 0.05056 0.05143 0.05178 0.05250 0.05291 0.05349 0.05537 0.05594 0.05626 0.05668 0.05859 0.05902 0.06174 0.06306 0.06670 0.06734 0.06841 0.07075 0.07617 0.07810 0.08091 0.08119 0.09104 0.09215 0.10541 0.11426 0.11652 0.12012 0.14538 0.15576 0.15989 0.15996 0.16000 0.16001 0.16011 0.16062 0.16078 0.16151 0.16308 0.16507 0.17450 0.20531 0.21868 0.22811 0.23442 0.24501 0.24920 0.25555 0.27292 0.27507 0.27749 0.28727 0.29584 0.30130 0.30355 0.31714 0.32054 0.32147 0.32505 0.32718 0.33017 0.33673 0.33707 0.33742 0.33824 0.33851 0.34043 0.34075 0.34136 0.34139 0.34155 0.34173 0.34190 0.34334 0.34425 0.34679 0.36617 0.38128 1.17331 RFO step: Lambda=-6.18039233D-08. 1 2 0.00076604 0.00000051 0.00000048 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 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 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 D117 2.25570 3.00880 2.97871 2.95896 2.89580 2.96866 2.92891 2.92711 2.94604 2.94593 2.08621 2.97966 2.91784 2.09808 2.08830 2.09214 2.96955 2.08574 2.08851 2.08727 2.08853 2.09017 2.09171 2.09121 2.09147 2.08305 2.09109 2.08251 2.09088 2.09125 2.94158 2.08934 2.09189 2.78336 2.09211 2.09316 1.76278 1.76935 2.03881 1.88282 1.99231 1.99081 1.62446 2.00714 1.99107 1.98926 1.98797 1.86239 1.79407 1.79154 2.01116 1.86887 1.98712 1.98942 1.79865 2.02472 1.86686 1.99706 1.91196 1.85987 1.80525 1.95078 1.93440 1.95357 1.95178 1.86960 1.81508 1.95330 1.92556 1.96744 1.94797 1.85642 1.79446 1.94651 1.94405 1.94679 1.96484 1.86882 1.93981 1.94854 1.94629 1.88251 1.86806 1.87492 1.93148 1.98844 1.91721 1.87863 1.87084 1.87261 1.98234 1.92974 1.92046 1.87821 1.87687 1.87208 1.93714 1.93573 1.92854 1.89509 1.89670 1.86876 1.97293 1.91746 1.91631 1.89477 1.89515 1.86385 3.12501 3.14581 -0.97963 1.08506 -3.03796 0.95741 3.02210 -1.10091 3.13200 -1.08650 1.07367 0.65080 2.84696 -1.36428 -1.19738 0.99878 3.07072 2.85364 -1.23338 0.83856 -0.61123 -2.73998 1.47982 1.23234 -0.89641 -2.95979 -2.81782 1.33662 -0.72677 -1.01535 1.08740 -3.09826 -3.06521 -0.96246 1.13507 1.04225 -3.13819 -1.04066 0.96528 -0.97335 3.13703 -1.11427 -3.05291 1.05748 3.02620 1.08757 -1.08523 1.14699 -0.97260 -3.07385 2.99342 0.87383 -1.22743 -1.07987 3.08372 0.98247 0.86174 -1.25169 2.96667 -0.97448 -3.08791 1.13045 3.09804 0.98461 -1.08021 -0.59605 1.50864 -2.69036 1.28431 -2.89419 -0.81000 -2.78355 -0.67886 1.40533 0.62987 -1.45823 2.73809 -1.25228 2.94281 0.85595 2.81694 0.72884 -1.35802 -0.04076 -2.14354 2.04163 -2.25463 1.92577 -0.17224 1.94171 -0.16108 -2.25909 2.95689 -1.21808 0.85146 -1.23468 0.87354 2.94308 0.88112 2.98934 -1.22430 -0.00334 2.08457 -2.09725 2.11600 -2.07927 0.02209 -2.07914 0.00877 2.11014 3.12571 1.00635 -1.03846 0.99366 -1.12569 3.11268 -1.03333 3.13050 1.08569 0.00013 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00003 0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00003 -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 0.00001 0.00000 -0.00001 0.00000 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-0.00078 -0.00090 -0.00092 -0.00075 -0.00086 -0.00088 -0.00093 -0.00105 -0.00107 -0.00225 -0.00227 -0.00215 -0.00229 -0.00232 -0.00219 -0.00211 -0.00214 -0.00201 0.00050 0.00051 0.00061 0.00047 0.00048 0.00058 0.00049 0.00050 0.00060 0.00032 0.00043 0.00033 0.00025 0.00037 0.00027 0.00021 0.00032 0.00022 -0.00058 -0.00060 -0.00060 -0.00072 -0.00075 -0.00075 -0.00068 -0.00070 -0.00070 -0.00025 -0.00044 -0.00020 -0.00008 -0.00028 -0.00004 -0.00008 -0.00028 -0.00003 -0.00042 -0.00058 -0.00043 -0.00056 -0.00072 -0.00057 -0.00060 -0.00076 -0.00061 -0.00005 0.00003 -0.00017 0.00001 0.00009 -0.00011 -0.00008 0.00000 -0.00020 2.25583 3.00873 2.97862 2.95894 2.89576 2.96868 2.92883 2.92713 2.94595 2.94578 2.08622 2.97963 2.91782 2.09813 2.08825 2.09214 2.96954 2.08573 2.08851 2.08723 2.08851 2.09014 2.09167 2.09119 2.09145 2.08302 2.09109 2.08246 2.09086 2.09127 2.94158 2.08933 2.09186 2.78345 2.09214 2.09319 1.76266 1.76940 2.03870 1.88281 1.99242 1.99087 1.62448 2.00722 1.99119 1.98920 1.98790 1.86232 1.79417 1.79150 2.01109 1.86880 1.98718 1.98945 1.79866 2.02475 1.86676 1.99719 1.91195 1.85977 1.80525 1.95080 1.93443 1.95357 1.95168 1.86965 1.81513 1.95315 1.92568 1.96749 1.94799 1.85635 1.79443 1.94641 1.94406 1.94675 1.96486 1.86895 1.93970 1.94847 1.94637 1.88258 1.86808 1.87493 1.93151 1.98848 1.91709 1.87868 1.87078 1.87267 1.98240 1.92973 1.92041 1.87820 1.87694 1.87201 1.93700 1.93582 1.92857 1.89496 1.89672 1.86889 1.97301 1.91751 1.91635 1.89464 1.89499 1.86397 3.12545 3.14568 -0.97977 1.08490 -3.03805 0.95723 3.02190 -1.10105 3.13187 -1.08665 1.07359 0.65126 2.84763 -1.36378 -1.19692 0.99946 3.07123 2.85395 -1.23286 0.83891 -0.61087 -2.73962 1.48030 1.23258 -0.89617 -2.95944 -2.81740 1.33704 -0.72623 -1.01487 1.08785 -3.09778 -3.06458 -0.96186 1.13570 1.04276 -3.13771 -1.04015 0.96510 -0.97347 3.13695 -1.11454 -3.05311 1.05731 3.02614 1.08756 -1.08520 1.14621 -0.97350 -3.07477 2.99267 0.87297 -1.22830 -1.08081 3.08267 0.98140 0.85950 -1.25396 2.96453 -0.97677 -3.09023 1.12826 3.09593 0.98247 -1.08222 -0.59555 1.50915 -2.68975 1.28478 -2.89371 -0.80942 -2.78306 -0.67836 1.40593 0.63019 -1.45780 2.73842 -1.25202 2.94318 0.85621 2.81716 0.72917 -1.35779 -0.04133 -2.14415 2.04103 -2.25535 1.92502 -0.17298 1.94103 -0.16178 -2.25979 2.95664 -1.21853 0.85127 -1.23476 0.87326 2.94305 0.88104 2.98906 -1.22434 -0.00377 2.08398 -2.09768 2.11545 -2.07999 0.02153 -2.07974 0.00800 2.10952 3.12566 1.00639 -1.03863 0.99368 -1.12560 3.11257 -1.03341 3.13050 1.08548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000013 0.004454 0.000766 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.062227e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 3 5 7 9 4 10 11 6 8 15 6 12 16 17 18 8 19 20 21 22 23 24 25 26 27 28 29 30 31 13 32 33 14 34 35 1.1937 1.5922 1.5763 1.5658 1.5324 1.5709 1.5499 1.549 1.559 1.5589 1.104 1.5768 1.5441 1.1103 1.1051 1.1071 1.5714 1.1037 1.1052 1.1045 1.1052 1.1061 1.1069 1.1066 1.1068 1.1023 1.1066 1.102 1.1064 1.1066 1.5566 1.1056 1.107 1.4729 1.1071 1.1077 -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 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 3 3 3 5 5 7 2 2 2 4 4 10 3 3 3 6 6 8 2 2 2 6 6 12 4 4 4 5 5 17 2 2 2 8 8 19 4 4 4 7 7 21 2 2 2 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 5 5 5 13 13 32 12 12 12 14 14 34 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 7 9 7 9 9 4 10 11 10 11 11 6 8 15 8 15 15 6 12 16 12 16 16 5 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 100.9997 101.3766 116.8153 107.8779 114.1509 114.0649 93.0745 115.0007 114.0801 113.976 113.9023 106.7072 102.7928 102.6476 115.2312 107.0786 113.8536 113.9854 103.055 116.0077 106.963 114.4229 109.5472 106.5625 103.4333 111.7712 110.8332 111.9313 111.8289 107.12 103.9965 111.9161 110.3266 112.7263 111.6103 106.365 102.8152 111.5269 111.3857 111.5426 112.577 107.0755 111.1431 111.643 111.5144 107.8596 107.0322 107.4248 110.6657 113.9292 109.8482 107.6375 107.1911 107.2929 113.5799 110.5658 110.034 107.6133 107.5366 107.2624 110.9898 110.9092 110.4969 108.5807 108.6729 107.0721 113.0406 109.8621 109.7965 108.5624 108.584 106.7905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 1 14 13 19 -1 179.0498 -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 D116 5 5 5 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 7 7 7 2 2 2 10 10 10 11 11 11 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 3 3 3 8 8 8 15 15 15 3 3 3 6 6 6 15 15 15 2 2 2 12 12 12 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 19 19 19 20 20 20 5 5 5 32 32 32 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 4 10 11 4 10 11 4 10 11 6 12 16 6 12 16 6 12 16 8 19 20 8 19 20 8 19 20 23 24 25 23 24 25 23 24 25 6 8 15 6 8 15 6 8 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 17 18 5 17 18 5 17 18 7 21 22 7 21 22 7 21 22 4 17 18 4 17 18 4 17 18 13 32 33 13 32 33 13 32 33 4 21 22 4 21 22 4 21 22 14 34 35 14 34 35 14 34 -56.1287 62.1693 -174.062 54.8556 173.1536 -63.0777 179.4503 -62.2517 61.5169 37.2879 163.1189 -78.1677 -68.6051 57.2259 175.9393 163.5015 -70.6675 48.0459 -35.021 -156.9892 84.7876 70.608 -51.3603 -169.5835 -161.4493 76.5825 -41.6407 -58.1751 62.3035 -177.517 -175.6234 -55.1449 65.0346 59.7165 -179.805 -59.6254 55.3066 -55.769 179.7387 -63.8431 -174.9187 60.589 173.3887 62.3131 -62.1792 65.7177 -55.7258 -176.1188 171.5102 50.0667 -70.3263 -61.8722 176.6843 56.2913 49.3742 -71.7165 169.9779 -55.8336 -176.9243 64.7701 177.5048 56.4141 -61.8914 -34.1512 86.4385 -154.1463 73.5856 -165.8247 -46.4095 -159.4856 -38.896 80.5193 36.0889 -83.5505 156.8812 -71.7501 168.6106 49.0422 161.399 41.7597 -77.8087 -2.3352 -122.8161 116.9769 -129.1806 110.3385 -9.8686 111.2517 -9.2292 -129.4362 169.4171 -69.7911 48.7853 -70.742 50.0499 168.6263 50.4845 171.2763 -70.1473 -0.1916 119.4368 -120.1637 121.238 -119.1336 1.2659 -119.126 0.5024 120.9019 179.0899 57.6599 -59.4995 56.9327 -64.4974 178.3432 -59.2054 179.3646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 AuxInfo=1/0/N:10,11,9,13,12,8,7,14,6,4,5,3,2,1/E:(1,2)/CRV:8.2,14.1/rA:35N1CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s4s7;s2;s3;s3;s5;s12;s1s13;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.057490 0.000000 7.303841 1.586761 0.000000 6.863573 2.280542 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.16034 0.82968 0.94574 0.72391 1.03152 0.83217 0.88834 0.16624 0.21081 0.20447 1.17439 0.81387 0.71677 0.55331 0.84162 0.87194 0.84911 -0.03795 -0.03229 -0.08148 1.17440 0.81393 0.72043 0.49325 0.85805 0.84629 0.85738 -0.08430 0.01868 -0.06863 1.17438 0.81402 0.72350 0.59613 0.86068 0.88074 0.85937 0.10800 0.14764 0.05499 1.17433 0.81401 0.71826 0.59728 0.86186 0.86640 0.88366 -0.00456 0.06085 0.08169 1.17429 0.81415 0.72084 0.64525 0.87522 0.87007 0.91798 0.14565 0.13358 0.26824 1.17427 0.81413 0.71858 0.65430 0.92347 0.85744 0.88406 0.27592 0.12894 0.15284 1.17429 0.81418 0.72260 0.62512 0.91828 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-1.1202 -11.6047 -10.0463 -32.7706 -10.7363 -1.9494 -1.0241 2.1659 -4295.3748 -671.8501 -635.3513 34.9632 166.7089 12.2237 1.0572 19.4342 4.6569 -626.5791 -637.9903 -213.3423 0.4084 0.2823 -0.4132 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 0 170.14579999999995 AuxInfo=1/0/N:10,11,9,13,12,8,7,14,6,4,5,3,2,1/E:(1,2)/CRV:8.2,14.1/rA:35N1CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s4s7;s2;s3;s3;s5;s12;s1s13;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.197752 0.000000 7.419765 1.592188 0.000000 6.996872 2.295918 1.570947 0.000000 5.006014 1.576265 2.444872 2.461447 0.000000 5.675113 2.468531 2.445987 1.558976 1.576767 0.000000 6.360500 1.565814 2.443437 2.446696 2.540033 2.955199 0.000000 6.911320 2.472118 2.443466 1.558919 2.993364 2.507613 1.571420 0.000000 6.562608 1.532391 2.661690 3.771969 2.609474 3.870871 2.599393 3.864793 0.000000 7.861262 2.650128 1.549912 2.617042 2.971549 2.983371 3.891648 3.882378 3.269480 0.000000 8.763434 2.635688 1.548959 2.615151 3.888720 3.881293 2.967621 2.961149 3.244303 2.486331 0.000000 3.567082 2.646345 3.880482 3.689459 1.544053 2.623654 3.063057 3.738408 3.300325 4.499948 5.201229 0.000000 2.666464 3.995810 4.981729 4.640717 2.555196 3.221671 4.548201 4.957633 4.602577 5.256722 6.438721 1.556616 0.000000 1.193666 5.164140 6.309914 5.913530 3.877907 4.549616 5.471133 5.975170 5.620148 6.691502 7.700761 2.527280 1.472893 0.000000 7.835622 3.350281 2.272703 1.103973 3.449215 2.245254 3.441901 2.246815 4.767953 2.958037 2.967655 4.680771 5.462033 6.749001 0.000000 5.225396 2.176797 2.783412 3.143564 1.110254 2.211404 3.489142 3.969624 2.735683 2.710575 4.244474 2.143390 2.669046 4.065518 3.994174 0.000000 6.037613 3.258296 2.927774 2.220268 2.238079 1.105083 3.994496 3.482542 4.512143 2.899105 4.380361 3.306839 3.482281 4.878938 2.508669 2.366949 0.000000 5.216211 3.215969 3.400464 2.209928 2.238324 1.107115 3.262647 2.641156 4.630212 4.081616 4.716674 2.661972 3.076695 4.186686 2.738967 3.014321 1.779668 0.000000 5.565301 2.227130 3.417565 3.231808 2.727718 3.317660 1.103728 2.242250 3.019123 4.758690 4.064116 2.639680 4.132736 4.804330 4.240640 3.738541 4.399756 3.341643 0.000000 7.241216 2.208049 2.888133 3.207638 3.507875 3.979795 1.105190 2.229359 2.737327 4.352172 2.836952 4.024031 5.553223 6.412280 4.078873 4.337661 4.972911 4.337986 1.768345 0.000000 7.967720 3.232259 2.894678 2.216726 4.015876 3.484965 2.228009 1.104536 4.464427 4.346784 2.834224 4.812099 6.061259 7.060139 2.519810 4.928002 4.353405 3.640010 2.981044 2.384047 0.000000 6.483450 3.247448 3.409878 2.215447 3.345442 2.669188 2.241513 1.105202 4.655107 4.735755 4.057547 3.731599 4.784347 5.637015 2.729370 4.398554 3.647354 2.323852 2.422242 2.991239 1.777178 0.000000 7.567777 2.189594 2.925372 4.184496 3.567760 4.631636 2.867904 4.119396 1.106068 3.626986 2.936368 4.308366 5.675651 6.662517 5.088490 3.751483 5.299161 5.401505 3.438962 2.569322 4.460933 5.029236 0.000000 6.761475 2.196494 2.964524 4.211638 2.849715 4.135365 3.563207 4.645969 1.106884 3.008621 3.661268 3.653916 4.680422 5.775462 5.121469 2.520330 4.528347 5.015954 3.997640 3.789322 5.281021 5.439567 1.788721 0.000000 5.951984 2.194681 3.613734 4.479627 2.924253 4.357761 2.873141 4.329661 1.106619 4.283742 4.232977 3.061722 4.372219 5.142466 5.544314 3.126102 5.077847 4.930167 2.882988 3.012242 5.000441 4.942596 1.779053 1.784207 0.000000 8.249640 2.958972 2.199526 3.567007 3.498765 3.897826 4.325960 4.633985 3.025147 1.106761 2.741684 4.923938 5.722920 7.108446 3.997366 3.057591 3.862007 4.998244 5.171997 4.606759 5.048004 5.558533 3.241303 2.510606 4.068137 0.000000 7.207595 2.930589 2.236791 2.857283 2.643709 2.631493 4.262696 4.234945 3.605407 1.102302 3.487921 4.095086 4.555749 6.019569 3.219582 2.116956 2.247236 3.708620 4.952715 4.926497 4.896313 4.900459 4.227132 3.206126 4.465449 1.783055 0.000000 8.780635 3.593721 2.188909 2.951564 3.915698 3.559699 4.624976 4.307798 4.289251 1.106555 2.681724 5.458362 6.143927 7.599391 2.876386 3.708500 3.307408 4.595335 5.568583 5.018648 4.578357 5.151612 4.497343 4.055932 5.334214 1.781383 1.778959 0.000000 8.829108 2.861442 2.231457 2.889818 4.234323 4.238002 2.599452 2.627278 3.486119 3.485778 1.102019 5.335567 6.702345 7.842884 3.299290 4.806522 4.935062 4.882724 3.659583 2.171338 2.227489 3.696541 3.042691 4.169805 4.296782 3.759025 4.402601 3.728989 0.000000 9.169433 2.989202 2.197177 3.568402 4.340832 4.637719 3.567197 3.918728 3.053257 2.693532 1.106448 5.622100 6.868147 8.117086 3.987157 4.502338 5.072964 5.551479 4.598700 3.266949 3.836637 5.020978 2.501026 3.304848 4.078945 2.479523 3.745516 2.968242 1.782298 0.000000 9.553458 3.579809 2.190523 2.906508 4.622475 4.291615 3.866806 3.463421 4.292815 2.732121 1.106644 6.017176 7.140365 8.458978 2.833232 4.921753 4.610763 5.110050 4.967873 3.789021 3.150092 4.486658 4.006346 4.587558 5.308328 3.114656 3.746072 2.456309 1.781584 1.782019 0.000000 3.598557 2.996443 4.194389 3.700879 2.196597 2.816866 2.821787 3.355816 3.842796 5.092085 5.382900 1.105630 2.177672 2.749991 4.658516 3.075325 3.687285 2.492518 2.134900 3.791150 4.399477 3.090660 4.706739 4.427778 3.554585 5.621001 4.807195 5.967238 5.313801 5.938226 6.178493 0.000000 3.624480 2.832966 4.296164 4.431198 2.192377 3.567944 3.299586 4.347662 2.949532 4.901296 5.466046 1.106983 2.179873 2.769319 5.488525 2.551943 4.245384 3.727085 2.777243 4.049841 5.343714 4.466814 3.943946 3.304196 2.384358 5.096071 4.592828 5.946589 5.558042 5.699987 6.399792 1.779452 0.000000 3.199530 4.316506 5.011349 4.384202 2.781338 2.859612 4.789479 4.839779 5.201032 5.243032 6.510564 2.195390 1.107094 2.105529 5.033428 2.964016 2.939187 2.513617 4.482103 5.867635 5.929620 4.542856 6.239862 5.288156 5.145715 5.886027 4.473639 5.984750 6.804596 7.073436 7.070807 2.542502 3.098215 0.000000 3.200419 4.217836 5.117657 5.034441 2.795300 3.621892 5.090627 5.582632 4.591119 5.086550 6.598053 2.194961 1.107654 2.106225 5.830922 2.444500 3.642315 3.753944 4.818957 6.042007 6.669747 5.576259 5.696358 4.406340 4.421558 5.414677 4.275035 5.994044 7.010810 6.893490 7.286283 3.095949 2.528487 1.777929 0.000000 1.3651415 0.3721419 0.3680753 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= 178 178 178 178 178 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 7612 LenP2D= 25968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.12D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -561.568356263212 -561.640874653965 -0.072518390754 -561.856410446786 -0.215535792821 -561.305672850303 0.550737596484 -561.848739086571 -0.543066236269 -561.918142283010 -0.069403196439 -561.918315243131 -0.000172960121 -561.918379253360 -0.000064010229 -561.918388884664 -0.000009631304 -561.918089263867 0.000299620797 -561.918090086123 -0.000000822256 -561.918089931643 0.000000154480 -561.918090119291 -0.000000187648 -561.918090128777 -0.000000009486 -561.918090129203 -0.000000000427 -561.918090129217 -0.000000000014 -561.918090129218 -0.000000000001 -561.918090129 17 5.592995124420e+02 -3.199757138236e+03 1.130222804466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 939524096 MDV= 800734390 LenX= 800734390 LenY= 800700825 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70078338e+00 -7.38746793e-02 -6.35532684e-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 7 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 -0.074879927 0.005220890 0.040899462 0.001832264 -0.001000567 -0.002517473 -0.006571751 -0.006770037 0.002882355 -0.001494346 0.003079089 0.001653282 0.002945909 0.001795593 0.003267596 0.003189001 -0.003558612 -0.005194281 -0.001420144 0.003072742 -0.000152654 0.003308391 -0.006541629 0.000125482 0.001447743 0.003915785 -0.000064901 -0.003368491 0.000496547 -0.003071448 0.000152540 -0.000206787 0.005405481 0.004109597 0.004855905 0.005709509 0.005593475 -0.003058739 -0.010979429 0.061298479 -0.005746302 -0.039178487 0.003381745 -0.004712795 -0.002379426 -0.001218961 0.000316720 0.004148858 0.000462515 -0.001012176 -0.004071336 -0.002451591 -0.002946121 0.002848669 -0.002359022 0.001548790 0.001637767 0.001944671 0.002435623 0.000944888 0.002914012 -0.000609437 0.001332932 -0.002446007 -0.003474860 -0.000470116 0.004503760 0.001688864 0.003894122 -0.000845337 0.003326030 -0.006333984 -0.004977306 0.002924796 0.003533427 0.002942116 0.006514925 -0.000247907 -0.004144593 -0.000794957 -0.003495896 0.005441188 -0.003706790 -0.002189716 0.000077042 -0.001401248 0.005308975 0.002306013 0.006511656 -0.001744567 0.004584771 -0.003791194 -0.003996248 -0.001838686 -0.000234472 -0.003605112 -0.002173532 -0.000259450 -0.001430139 -0.001464840 0.003804598 0.003209253 -0.000780697 -0.001682380 0.004321065 0.074879927 0.011469809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -561.924327320703 -561.924341116118 -0.000013795416 -561.924341109872 0.000000006247 -561.924341121454 -0.000000011582 -561.924341129640 -0.000000008186 -561.924341129981 -0.000000000341 -561.924341129978 0.000000000003 -561.924341130 7 5.587496244716e+02 -3.182000193198e+03 1.121680547680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 939524096 MDV= 800734390 LenX= 800734390 LenY= 800700825 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= 16653 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 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 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0.04403 0.38074 -0.95749 -0.04380 0.24123 -0.16637 -0.13702 0.40422 -0.10112 -0.10474 0.02054 0.01202 0.02242 -0.06613 -0.06453 0.00475 0.00171 0.02050 0.01451 -0.02191 -0.01027 -0.03409 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.16043 0.82964 0.95241 0.74915 1.02030 0.82645 0.86447 0.17355 0.22601 0.22000 1.17442 0.81387 0.71649 0.56492 0.83888 0.86422 0.84772 -0.03511 -0.02614 -0.07280 1.17443 0.81394 0.72013 0.50471 0.85215 0.84462 0.84976 -0.07539 0.01763 -0.06150 1.17439 0.81403 0.72295 0.60055 0.85795 0.87837 0.85768 0.10533 0.14610 0.05600 1.17436 0.81401 0.71819 0.60581 0.85584 0.86233 0.88453 -0.01271 0.05627 0.07263 1.17432 0.81416 0.72032 0.65413 0.87045 0.86387 0.91457 0.14417 0.13707 0.26874 1.17430 0.81414 0.71809 0.66189 0.91973 0.85027 0.88069 0.26687 0.12852 0.15181 1.17432 0.81419 0.72224 0.63367 0.91529 0.87036 0.85994 0.23462 0.14563 0.10540 1.17421 0.81425 0.72122 0.73550 0.91962 0.88069 0.91948 0.24893 0.17104 0.25047 1.17424 0.81424 0.72180 0.72493 0.92107 0.91380 0.87520 0.24904 0.23376 0.16191 1.17424 0.81423 0.72167 0.72904 0.87719 0.91625 0.91694 0.17320 0.23520 0.23625 1.17430 0.81413 0.72409 0.67117 0.84650 0.93103 0.87786 0.07577 0.26890 0.13201 1.17424 0.81419 0.72606 0.64968 0.83029 0.95129 0.90725 0.05218 0.19563 0.13683 1.17468 0.81373 0.78812 0.33735 0.91786 0.77265 0.80459 0.13296 0.22277 0.19596 0.51892 0.23838 0.51865 0.26505 0.51751 0.24655 0.51523 0.28361 0.51810 0.26023 0.51660 0.25484 0.51721 0.24870 0.51603 0.28050 0.51090 0.26584 0.51102 0.27441 0.51077 0.27271 0.51063 0.27497 0.51612 0.24988 0.51036 0.27552 0.51515 0.24885 0.51096 0.27726 0.51042 0.27601 0.51457 0.25350 0.51371 0.25548 0.50579 0.23345 0.50518 0.24898 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 N 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 -0.022420 0.313530 0.359521 -0.213346 -0.031258 -0.561791 -0.566305 -0.475677 -0.835415 -0.789989 -0.794195 -0.515757 -0.437655 -0.160676 0.242698 0.216300 0.235940 0.201159 0.221675 0.228564 0.234090 0.203465 0.223254 0.214566 0.216514 0.214395 0.234000 0.214115 0.235993 0.211784 0.213569 0.231933 0.230806 0.260765 0.245847 0.00000 1.77053152e+00 -7.44038307e-02 -5.70161998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5002 -0.1891 -1.4492 4.7316 -118.0133 -86.3483 -85.8887 1.2709 6.0862 -0.1689 -21.2632 10.4018 10.8614 1.2709 6.0862 -0.1689 178.6338 -6.6104 0.6763 -10.5247 -11.1436 -26.5321 -11.0926 -1.8889 -0.3397 2.1036 -4506.4806 -683.9575 -643.0518 47.8174 117.0559 18.7474 0.7390 -1.4939 5.5571 -648.0930 -649.8231 -216.1669 0.9120 -6.2418 1.7004 0 -561.9243411 8.746E-9 2.42E-5 -15.8086565,7.7334519,8.0752046,0.9448664,4.5249625,-0.1255429 C01 [X(C13H21N1)] 1.7705315 -0.0744038 -0.570162 @ -0.000122786 0.000000064 0.000055456 -0.000021620 0.000004152 0.000010927 -0.000033535 0.000055425 -0.000011149 -0.000027542 -0.000007992 0.000012084 0.000016461 -0.000058964 0.000013246 0.000032339 -0.000023303 -0.000008480 0.000014539 -0.000009747 -0.000019901 0.000008174 -0.000019120 -0.000012160 0.000011656 0.000019610 -0.000017158 -0.000026005 -0.000003233 -0.000008654 0.000011789 -0.000005701 0.000029891 0.000008370 0.000049810 0.000051823 0.000068505 -0.000015530 -0.000015589 0.000088786 -0.000002520 -0.000020606 0.000011284 0.000005701 -0.000004299 -0.000008573 0.000011221 -0.000012932 -0.000001564 0.000007492 0.000027037 -0.000000216 0.000014783 0.000008427 0.000012091 0.000014970 -0.000005647 -0.000001103 -0.000002342 0.000005261 -0.000005413 0.000018749 -0.000017973 0.000007043 0.000014339 -0.000006371 -0.000010368 -0.000014070 -0.000009325 -0.000009031 -0.000020921 0.000009589 0.000011622 0.000001901 -0.000005030 -0.000000050 -0.000017406 -0.000005088 0.000005185 0.000003862 0.000014011 -0.000001284 0.000000794 0.000009205 0.000002995 0.000017195 -0.000032603 0.000002295 -0.000013598 -0.000017000 -0.000000282 0.000003631 -0.000014691 -0.000012824 -0.000009902 -0.000013236 0.000003043 -0.000012771 -0.000009322 -0.000013537 -0.000022070 0.000014335 -0.000020442 0.000015493 0.000005921 170.14579999999995 AuxInfo=1/0/N:10,11,9,13,12,8,7,14,6,4,5,3,2,1/E:(1,2)/CRV:8.2,14.1/rA:35N1CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s4s7;s2;s3;s3;s5;s12;s1s13;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000254658 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:10,11,9,13,12,8,7,14,6,4,5,3,2,1/E:(1,2)/CRV:8.2,14.1/rA:35N1CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s4s7;s2;s3;s3;s5;s12;s1s13;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9109.inp" -scrdir="/scratch/" chk=000254658-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 000254658 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 14 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 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 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 2 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 (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| 0.000613 0.000148 0.079430 0.014654 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.524206e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 939.6457042318 182 420 182 53 53 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 35 35 35 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 0 170.14579999999995 AuxInfo=1/0/N:10,11,9,13,12,8,7,14,6,4,5,3,2,1/E:(1,2)/CRV:8.2,14.1/rA:35N1CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s4s7;s2;s3;s3;s5;s12;s1s13;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.197751 0.000000 7.419765 1.592188 0.000000 6.996871 2.295918 1.570946 0.000000 5.006014 1.576264 2.444872 2.461447 0.000000 5.675112 2.468530 2.445987 1.558977 1.576767 0.000000 6.360500 1.565814 2.443437 2.446696 2.540032 2.955199 0.000000 6.911320 2.472117 2.443466 1.558920 2.993364 2.507613 1.571419 0.000000 6.562608 1.532391 2.661690 3.771969 2.609473 3.870870 2.599392 3.864792 0.000000 7.861261 2.650128 1.549913 2.617042 2.971549 2.983371 3.891648 3.882378 3.269479 0.000000 8.763434 2.635688 1.548959 2.615151 3.888720 3.881294 2.967622 2.961149 3.244303 2.486332 0.000000 3.567082 2.646344 3.880482 3.689458 1.544052 2.623654 3.063057 3.738408 3.300325 4.499947 5.201229 0.000000 2.666464 3.995810 4.981729 4.640717 2.555197 3.221670 4.548201 4.957633 4.602577 5.256721 6.438721 1.556616 0.000000 1.193665 5.164140 6.309914 5.913530 3.877907 4.549616 5.471133 5.975170 5.620148 6.691502 7.700762 2.527280 1.472893 0.000000 7.835621 3.350281 2.272704 1.103973 3.449215 2.245254 3.441901 2.246815 4.767953 2.958037 2.967655 4.680770 5.462033 6.749001 0.000000 5.225396 2.176797 2.783412 3.143564 1.110254 2.211404 3.489143 3.969625 2.735683 2.710574 4.244475 2.143389 2.669046 4.065518 3.994175 0.000000 6.037612 3.258296 2.927774 2.220268 2.238079 1.105083 3.994496 3.482542 4.512142 2.899105 4.380361 3.306838 3.482280 4.878937 2.508669 2.366948 0.000000 5.216210 3.215968 3.400464 2.209928 2.238324 1.107115 3.262646 2.641156 4.630211 4.081616 4.716674 2.661971 3.076695 4.186686 2.738967 3.014321 1.779668 0.000000 5.565301 2.227129 3.417565 3.231808 2.727718 3.317659 1.103727 2.242250 3.019122 4.758690 4.064115 2.639680 4.132736 4.804330 4.240640 3.738541 4.399755 3.341642 0.000000 7.241215 2.208049 2.888133 3.207638 3.507875 3.979795 1.105189 2.229358 2.737327 4.352172 2.836952 4.024031 5.553222 6.412280 4.078874 4.337662 4.972911 4.337985 1.768345 0.000000 7.967720 3.232258 2.894678 2.216726 4.015876 3.484965 2.228009 1.104535 4.464426 4.346784 2.834224 4.812099 6.061258 7.060138 2.519810 4.928002 4.353405 3.640009 2.981044 2.384047 0.000000 6.483450 3.247448 3.409877 2.215447 3.345441 2.669188 2.241513 1.105202 4.655106 4.735755 4.057547 3.731599 4.784347 5.637015 2.729371 4.398555 3.647354 2.323852 2.422241 2.991239 1.777178 0.000000 7.567777 2.189595 2.925373 4.184497 3.567760 4.631636 2.867904 4.119396 1.106068 3.626986 2.936369 4.308366 5.675651 6.662517 5.088490 3.751484 5.299161 5.401505 3.438962 2.569323 4.460933 5.029236 0.000000 6.761474 2.196495 2.964524 4.211638 2.849715 4.135365 3.563207 4.645969 1.106884 3.008620 3.661268 3.653916 4.680422 5.775462 5.121469 2.520330 4.528347 5.015954 3.997640 3.789322 5.281022 5.439567 1.788721 0.000000 5.951984 2.194682 3.613734 4.479628 2.924254 4.357761 2.873141 4.329661 1.106619 4.283742 4.232977 3.061723 4.372219 5.142466 5.544315 3.126103 5.077847 4.930167 2.882988 3.012242 5.000442 4.942596 1.779053 1.784208 0.000000 8.249640 2.958973 2.199526 3.567007 3.498765 3.897826 4.325960 4.633985 3.025146 1.106761 2.741684 4.923938 5.722920 7.108446 3.997367 3.057591 3.862007 4.998244 5.171997 4.606759 5.048004 5.558532 3.241303 2.510606 4.068137 0.000000 7.207595 2.930589 2.236792 2.857283 2.643709 2.631494 4.262697 4.234945 3.605407 1.102301 3.487921 4.095086 4.555749 6.019569 3.219583 2.116957 2.247236 3.708620 4.952715 4.926497 4.896313 4.900459 4.227132 3.206126 4.465450 1.783055 0.000000 8.780635 3.593722 2.188909 2.951564 3.915699 3.559700 4.624977 4.307799 4.289251 1.106556 2.681724 5.458362 6.143927 7.599391 2.876386 3.708501 3.307408 4.595335 5.568584 5.018649 4.578357 5.151613 4.497344 4.055933 5.334215 1.781384 1.778959 0.000000 8.829108 2.861442 2.231457 2.889818 4.234323 4.238002 2.599453 2.627278 3.486119 3.485778 1.102018 5.335567 6.702345 7.842884 3.299290 4.806523 4.935062 4.882724 3.659583 2.171339 2.227490 3.696542 3.042692 4.169806 4.296783 3.759025 4.402601 3.728989 0.000000 9.169433 2.989202 2.197177 3.568401 4.340832 4.637719 3.567197 3.918727 3.053256 2.693532 1.106447 5.622100 6.868146 8.117086 3.987157 4.502338 5.072963 5.551478 4.598699 3.266949 3.836637 5.020978 2.501026 3.304849 4.078945 2.479523 3.745516 2.968242 1.782298 0.000000 9.553458 3.579809 2.190523 2.906508 4.622474 4.291615 3.866806 3.463421 4.292815 2.732122 1.106645 6.017176 7.140365 8.458978 2.833232 4.921754 4.610763 5.110050 4.967873 3.789021 3.150092 4.486658 4.006347 4.587559 5.308329 3.114656 3.746072 2.456309 1.781583 1.782019 0.000000 3.598557 2.996443 4.194389 3.700879 2.196597 2.816866 2.821787 3.355816 3.842796 5.092085 5.382901 1.105630 2.177672 2.749991 4.658516 3.075326 3.687284 2.492518 2.134900 3.791150 4.399476 3.090660 4.706740 4.427779 3.554586 5.621001 4.807196 5.967239 5.313802 5.938226 6.178493 0.000000 3.624479 2.832966 4.296164 4.431198 2.192377 3.567944 3.299586 4.347662 2.949532 4.901296 5.466047 1.106983 2.179873 2.769318 5.488525 2.551944 4.245384 3.727085 2.777242 4.049841 5.343714 4.466814 3.943947 3.304197 2.384359 5.096071 4.592828 5.946590 5.558043 5.699987 6.399792 1.779452 0.000000 3.199530 4.316506 5.011350 4.384202 2.781339 2.859612 4.789480 4.839779 5.201032 5.243032 6.510565 2.195390 1.107095 2.105529 5.033428 2.964017 2.939187 2.513618 4.482104 5.867636 5.929620 4.542856 6.239863 5.288156 5.145716 5.886027 4.473639 5.984751 6.804597 7.073436 7.070808 2.542502 3.098215 0.000000 3.200419 4.217837 5.117658 5.034441 2.795301 3.621892 5.090627 5.582633 4.591119 5.086550 6.598054 2.194961 1.107655 2.106225 5.830922 2.444500 3.642315 3.753944 4.818958 6.042007 6.669747 5.576259 5.696359 4.406340 4.421559 5.414677 4.275036 5.994045 7.010811 6.893491 7.286283 3.095950 2.528487 1.777930 0.000000 C13H21N 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 0 170.14579999999995 AuxInfo=1/0/N:10,11,9,13,12,8,7,14,6,4,5,3,2,1/E:(1,2)/CRV:8.2,14.1/rA:35N1CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s4s7;s2;s3;s3;s5;s12;s1s13;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3651416 0.3721420 0.3680754 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= 8001 NPrTT= 39697 LenC2= 7612 LenP2D= 25968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.12D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 178 178 179 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -561.591012665301 -561.650525137365 -0.059512472064 -561.838395047790 -0.187869910425 -561.031080206391 0.807314841399 -561.816028303630 -0.784948097240 -561.923907244934 -0.107878941303 -561.924064261708 -0.000157016775 -561.924214936649 -0.000150674941 -561.924235510201 -0.000020573552 -561.924064621218 0.000170888983 -561.924065310018 -0.000000688800 -561.924064777105 0.000000532913 -561.924065427620 -0.000000650515 -561.924065436868 -0.000000009248 -561.924065437277 -0.000000000409 -561.924065437307 -0.000000000030 -561.924065437310 -0.000000000004 -561.924065437 17 5.587509427018e+02 -3.182001613236e+03 1.121680900865e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854167. IVT= 120484 IEndB= 120484 NGot= 939524096 MDV= 800734082 LenX= 800734082 LenY= 800700517 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= 16653 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141743828. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.84D-15 1.00D-09 XBig12= 1.59D+02 4.24D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.84D-15 1.00D-09 XBig12= 1.15D+02 4.44D+00. 105 vectors produced by pass 2 Test12= 6.84D-15 1.00D-09 XBig12= 7.13D-01 8.36D-02. 105 vectors produced by pass 3 Test12= 6.84D-15 1.00D-09 XBig12= 2.17D-04 1.10D-03. 43 vectors produced by pass 4 Test12= 6.84D-15 1.00D-09 XBig12= 1.90D-08 3.48D-05. 3 vectors produced by pass 5 Test12= 6.84D-15 1.00D-09 XBig12= 9.73D-13 9.16D-08. 1 vectors produced by pass 6 Test12= 6.84D-15 1.00D-09 XBig12= 5.94D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 467 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.316 -0.906 120.735 -6.394 -0.073 121.912 254.025 -1.529 200.994 -21.384 0.456 210.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2305.600S 2018-02-14T02:06:18.000+01:00 -14.00969 -9.94576 -9.94479 -9.91224 -9.91034 -9.91006 -9.90667 -9.89932 -9.89437 -9.89101 -9.88976 -9.88483 -9.88375 -9.88220 -0.83279 -0.80129 -0.73920 -0.68813 -0.68327 -0.67374 -0.62141 -0.60891 -0.58364 -0.56456 -0.53335 -0.47744 -0.47241 -0.44901 -0.43874 -0.42488 -0.42341 -0.40491 -0.39103 -0.37320 -0.36702 -0.35829 -0.35146 -0.34655 -0.34185 -0.33135 -0.32678 -0.31789 -0.30936 -0.29824 -0.29555 -0.29228 -0.28579 -0.28439 -0.27588 -0.27528 -0.27072 -0.24986 -0.24499 -0.00971 -0.00592 0.05708 0.05989 0.07699 0.08186 0.08574 0.10049 0.10344 0.11426 0.11620 0.11800 0.12927 0.12999 0.13198 0.13885 0.14277 0.14591 0.15189 0.15671 0.16205 0.17044 0.17634 0.18026 0.18528 0.19013 0.19817 0.20750 0.20911 0.21451 0.21885 0.22944 0.24244 0.24815 0.26031 0.26170 0.26867 0.27198 0.28891 0.29362 0.30220 0.30543 0.31123 0.32200 0.33407 0.34010 0.34545 0.35377 0.36036 0.37389 0.38744 0.39089 0.40266 0.41124 0.41535 0.42630 0.43334 0.44040 0.44882 0.46837 0.47755 0.48894 0.49567 0.50798 0.51642 0.52860 0.55290 0.55807 0.56596 0.59142 0.60152 0.61028 0.63544 0.64057 0.65365 0.70965 0.73718 0.76255 0.80605 0.82036 0.84035 0.89807 0.91285 0.92068 0.93897 0.94561 0.96369 0.97977 1.00727 1.03617 1.04776 1.05729 1.06504 1.07368 1.08815 1.11190 1.14612 1.16400 1.16806 1.17948 1.18600 1.19962 1.23076 1.23672 1.24626 1.25514 1.26412 1.27795 1.31575 1.31881 1.34255 1.34717 1.47302 1.51228 1.53306 22.42544 22.49954 22.57846 22.60949 22.61985 22.63506 22.65183 22.66375 22.68564 22.69041 22.70095 22.71124 22.73099 31.48872 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 N 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 -0.022418 0.313463 0.360229 -0.213958 -0.030735 -0.561121 -0.566821 -0.474761 -0.835363 -0.789958 -0.794561 -0.515954 -0.437781 -0.160646 0.242687 0.216188 0.235713 0.201030 0.221660 0.228553 0.233788 0.203264 0.223246 0.214569 0.216502 0.214376 0.233953 0.214079 0.235992 0.211835 0.213592 0.231901 0.230787 0.260791 0.245878 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 N C C C C C C C C C C C C C -0.022418 0.313463 0.360229 0.028729 0.185452 -0.124378 -0.116607 -0.037708 -0.181045 -0.127549 -0.133141 -0.053267 0.068888 -0.160646 0.00000 -1.76446420e+00 3.81253577e-02 5.92735331e-01 1.65315649e+02 -9.05599387e-01 1.20734665e+02 -6.39448049e+00 -7.25648501e-02 1.21911979e+02 -50.4656 -22.2622 -14.3934 -0.0009 0.0003 0.0005 35.9168 63.8818 93.0098 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 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 25.8416 63.2727 92.3964 106.5054 161.4811 176.8650 188.5764 204.1778 222.1697 245.4617 255.0477 282.7154 309.8255 343.7765 373.8499 380.1970 406.5841 431.2502 463.6433 498.7647 542.5342 568.2919 580.4050 632.2563 725.0163 752.6924 771.9216 813.0104 825.5112 867.3450 903.8011 914.3087 920.5679 931.3354 934.1461 953.5143 960.9383 988.0175 999.7366 1022.9754 1034.9563 1057.9145 1069.1152 1090.8673 1105.9286 1134.7369 1151.6597 1160.8587 1179.9796 1193.6999 1203.4161 1216.7170 1234.0776 1238.3675 1253.6558 1264.7505 1269.2312 1284.3059 1294.3972 1304.1386 1312.5885 1331.0375 1356.8370 1378.2444 1385.1758 1397.5795 1449.1877 1456.6489 1461.3324 1468.7277 1469.5926 1474.6816 1477.4782 1482.6067 1486.7087 1496.9090 1500.1996 2196.2172 2960.9615 2965.8853 2976.3375 2980.5495 2984.2123 2985.9073 2993.3413 2998.2411 3012.0141 3033.5823 3039.7210 3044.1419 3050.4470 3051.9693 3053.5789 3058.5270 3061.0182 3061.7044 3070.6010 3091.4206 3096.5990 3.7671 4.0358 2.4028 2.0400 1.4132 1.1754 2.7104 1.1475 2.1592 2.6142 2.9418 2.6854 2.2220 2.1543 3.3409 2.6980 2.0560 2.4568 2.9298 2.7924 3.8908 3.7020 3.6730 3.3762 2.7468 1.6775 1.6760 1.4708 2.3970 2.3441 2.1720 2.0776 2.2640 1.6890 1.4854 1.9218 2.1682 1.4253 2.0514 2.0425 2.3458 1.7485 1.4528 1.7739 1.6470 2.0189 2.0344 1.7062 1.5792 1.6092 1.9039 2.1806 1.5409 1.6699 1.4769 1.9559 1.3756 1.2090 1.4472 1.5827 1.8431 1.3569 1.3621 1.2234 1.2372 1.1983 1.0788 1.0696 1.0618 1.0632 1.0686 1.0569 1.0750 1.0612 1.0640 1.0692 1.0675 12.4288 1.0798 1.0382 1.0379 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