Gaussian 09 GINC-KIMIK2024 CBGUSER 000260490 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:13,6,7,8,9,12,10,14,11,5,4,3,2,1/E:(2,3)(4,5)/rA:34OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s5;s4s6;s4s7;s3;s1s10;s3;s4;s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12507.inp" -scrdir="/scratch/" chk=000260490.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 000260490 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 5 11 14 34 5 10 12 8 9 13 6 7 8 15 16 9 17 18 19 20 21 22 11 23 24 25 26 14 27 28 29 30 31 32 33 1.4636 1.4419 1.4336 0.9767 1.5035 1.5 1.4907 1.5008 1.5015 1.4939 1.5353 1.541 1.5378 1.1089 1.1064 1.5345 1.1048 1.1095 1.1135 1.1105 1.1106 1.113 1.5408 1.1058 1.111 1.101 1.1013 1.5411 1.111 1.1123 1.1019 1.1018 1.0998 1.1039 1.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 14 5 5 10 8 8 9 1 1 1 3 3 6 5 5 5 8 8 15 5 5 5 9 9 17 4 4 4 6 6 19 4 4 4 7 7 21 3 3 3 11 11 23 1 1 1 10 10 25 3 3 3 14 14 27 4 4 4 29 29 30 2 2 2 12 12 32 1 2 3 3 3 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 14 14 14 14 14 14 11 34 10 12 12 9 13 13 3 6 7 6 7 7 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 12 32 33 32 33 33 110.2128 110.7205 105.9856 116.7318 112.8082 110.0106 110.2218 110.2722 105.8188 104.9041 109.5286 117.111 107.6411 111.5036 110.765 109.4312 110.3816 109.4707 108.8764 107.8604 111.181 110.5211 108.6795 109.8467 110.1635 106.3272 109.5676 112.9118 108.2772 109.1921 109.3617 107.459 109.5567 108.1529 112.7801 109.4529 109.3827 107.447 106.372 112.8972 107.0735 112.0411 111.4244 106.9865 106.1748 107.169 104.999 113.3716 114.0595 110.3809 108.2222 114.0052 109.2874 110.0665 108.6295 106.5129 108.9138 108.9839 115.0449 106.8375 108.368 108.3867 109.2419 110.1252 102.8295 111.99 112.7349 109.5332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 5 34 34 34 10 10 10 12 12 12 5 5 5 12 12 12 5 5 5 10 10 10 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 3 3 3 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 5 11 11 11 14 14 14 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 3 6 7 10 25 26 12 32 33 1 6 7 1 6 7 11 23 24 11 23 24 14 27 28 14 27 28 6 19 20 6 19 20 7 21 22 7 21 22 29 30 31 29 30 31 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 4 19 20 4 19 20 4 19 20 4 21 22 4 21 22 4 21 22 1 25 26 1 25 26 1 25 26 2 32 33 2 32 33 2 32 33 -22.345 -146.7857 93.421 12.2142 -109.2469 133.357 -69.4132 53.9744 170.6325 23.1962 139.6437 -93.8482 -103.3717 13.0758 139.584 -15.8982 -139.174 103.3435 113.0096 -10.2663 -127.7488 -162.9672 74.2103 -44.8343 73.919 -48.9035 -167.9481 63.0272 -58.9107 -177.7675 -175.1622 62.8998 -55.9569 -62.5412 178.2231 59.5434 175.6782 56.4425 -62.2372 177.277 61.0661 -60.8674 -61.0676 -177.2785 60.788 -66.2868 172.9314 54.3759 176.7659 55.9841 -62.5713 52.1802 -68.6016 172.843 63.7055 -58.5579 -174.8794 178.3066 56.0432 -60.2783 -51.956 -174.2195 69.4591 -57.4552 66.6846 -175.9901 63.3032 -172.557 -55.2318 -179.0077 -54.8678 62.4574 56.6237 175.0553 -67.4712 179.2769 -62.2915 55.182 -63.9199 54.5117 171.9852 2.6985 120.0969 -112.4273 126.5084 -116.0932 11.3826 -113.6608 3.7375 131.2134 177.0143 54.7395 -69.3283 -57.7995 179.9257 55.8579 58.4624 -63.8124 172.1197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7262 LenP2D= 24318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.89D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00231 0.00350 0.00450 0.00489 0.00523 0.00766 0.00798 0.01188 0.01574 0.02142 0.02917 0.03159 0.03643 0.03954 0.04320 0.04359 0.04498 0.04627 0.04859 0.05002 0.05192 0.05554 0.05583 0.05833 0.05855 0.05905 0.06010 0.06624 0.06838 0.07250 0.07370 0.07953 0.07983 0.08230 0.08317 0.08605 0.08833 0.08938 0.09058 0.09409 0.11109 0.11200 0.11401 0.11909 0.12200 0.12353 0.12666 0.13645 0.14443 0.15943 0.15989 0.16002 0.16192 0.16280 0.16923 0.18344 0.19551 0.21370 0.21770 0.22360 0.23641 0.26362 0.27409 0.27671 0.28405 0.28721 0.28982 0.30742 0.31438 0.31555 0.32108 0.32182 0.32269 0.32395 0.32531 0.32551 0.32557 0.32629 0.32720 0.32740 0.32780 0.33059 0.33126 0.33177 0.33247 0.33414 0.33479 0.33523 0.33557 0.33625 0.33893 0.35128 0.39289 0.42841 0.52044 RFO step: Lambda=-1.12613513D-07. 1 2 3 0.00191633 0.00000336 0.00000000 0.00000416 0.00000365 0.00000365 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 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 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 2.89367 2.79282 2.78112 1.87175 2.79876 2.82223 2.80842 2.80257 2.80454 2.78836 2.90372 2.92737 2.91497 2.09089 2.08729 2.90841 2.08806 2.08886 2.11404 2.09071 2.09080 2.11562 2.95605 2.08170 2.08572 2.09001 2.09118 2.91742 2.10578 2.08632 2.08812 2.08843 2.11677 2.09605 2.08347 1.86975 1.90427 1.81667 2.07505 1.97761 1.93126 1.95322 1.95663 1.83539 1.85518 1.89282 2.02950 1.92859 1.91508 1.93681 1.90416 1.91808 1.90411 1.89442 1.90599 1.94876 1.92517 1.88137 1.91111 1.90904 1.88714 1.94154 1.94626 1.89211 1.89611 1.90518 1.88136 1.92772 1.89236 1.94386 1.91306 1.90259 1.88359 1.82614 1.92939 1.92381 1.96482 1.93639 1.88354 1.83991 1.91576 1.88730 1.95547 1.95761 1.90554 1.92560 1.98034 1.89898 1.90014 1.88543 1.87038 1.91383 1.91571 1.97814 1.88516 1.88414 1.88433 1.94812 1.95504 1.81640 1.90932 1.94274 1.89024 -0.39862 -2.56036 1.66475 0.01623 -2.09294 2.11306 -1.13889 1.00897 3.04717 0.62904 2.67558 -1.41005 -1.59080 0.45574 2.65329 -0.61544 -2.73491 1.46739 1.66363 -0.45585 -2.53674 -2.75286 1.39286 -0.68735 1.38854 -0.74892 -2.82913 1.05145 -1.06831 -3.13679 -3.03593 1.12750 -0.94098 -1.04366 -3.14009 1.07314 3.04563 0.94920 -1.12076 3.09094 1.02266 -1.08559 -1.01041 -3.07869 1.09625 -1.12553 3.05919 0.96992 3.12208 1.02362 -1.06565 0.91774 -1.18072 3.01319 1.09447 -1.03472 -3.09154 3.09769 0.96850 -1.08833 -0.92507 -3.05426 1.17210 -0.99395 1.15482 -3.08114 1.10454 -3.02987 -0.98265 -3.10342 -0.95466 1.09257 0.98981 3.07377 -1.15130 3.12707 -1.07215 0.98596 -1.09104 0.99292 3.05103 0.36717 2.45018 -1.68271 2.46312 -1.73705 0.41324 -1.70716 0.37585 2.52614 -3.08712 1.02239 -1.06591 -0.90325 -3.07693 1.11796 1.12227 -1.05141 -3.13970 0.00015 -0.00009 -0.00002 0.00000 -0.00001 0.00004 0.00004 0.00001 0.00002 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00082 -0.00017 -0.00009 -0.00007 -0.00011 -0.00001 0.00016 -0.00007 -0.00006 -0.00005 -0.00002 -0.00021 -0.00002 0.00002 0.00006 0.00003 0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00030 0.00000 0.00007 0.00003 0.00006 -0.00007 0.00001 -0.00002 0.00003 0.00003 -0.00007 -0.00001 0.00002 0.00008 0.00014 0.00026 0.00039 0.00006 0.00005 0.00008 0.00014 0.00002 -0.00013 -0.00043 0.00018 0.00011 0.00016 -0.00009 0.00019 -0.00007 -0.00003 0.00015 -0.00015 0.00007 -0.00012 0.00007 0.00016 -0.00006 -0.00014 0.00001 0.00007 0.00000 -0.00002 -0.00003 -0.00003 -0.00007 0.00003 0.00008 0.00000 -0.00004 0.00001 -0.00012 -0.00016 0.00010 0.00021 -0.00005 0.00002 0.00002 -0.00010 0.00031 0.00001 -0.00009 -0.00013 -0.00001 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-0.00078 -0.00049 -0.00032 -0.00045 0.00067 0.00050 0.00043 0.00034 0.00018 0.00011 0.00022 0.00025 0.00020 -0.00009 -0.00007 -0.00012 -0.00018 -0.00013 -0.00015 0.00011 0.00016 0.00014 0.00007 -0.00001 0.00002 -0.00019 -0.00027 -0.00024 0.00027 0.00048 0.00031 0.00013 0.00034 0.00017 0.00000 0.00020 0.00003 0.00008 0.00011 0.00005 -0.00005 -0.00002 -0.00008 0.00007 0.00010 0.00004 -0.00009 -0.00014 0.00000 -0.00020 -0.00025 -0.00011 -0.00015 -0.00020 -0.00007 -0.00002 -0.00010 -0.00001 -0.00012 -0.00020 -0.00011 0.00001 -0.00007 0.00002 0.00190 0.00175 0.00171 0.00183 0.00168 0.00163 0.00194 0.00179 0.00174 -0.00063 -0.00054 -0.00053 -0.00052 -0.00043 -0.00042 -0.00047 -0.00038 -0.00037 0.00121 -0.00031 -0.00011 -0.00003 -0.00020 0.00001 0.00013 -0.00001 0.00003 -0.00001 0.00001 -0.00027 0.00001 0.00003 0.00001 0.00000 0.00002 0.00003 -0.00003 0.00000 -0.00001 -0.00004 -0.00047 0.00003 0.00005 0.00000 0.00014 -0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00003 0.00021 0.00013 0.00034 0.00054 0.00015 0.00001 -0.00002 -0.00002 0.00007 -0.00001 -0.00076 0.00020 0.00013 0.00026 -0.00014 0.00021 0.00000 -0.00018 0.00017 -0.00006 0.00005 -0.00020 0.00006 0.00019 -0.00006 -0.00005 -0.00009 0.00006 -0.00005 0.00001 0.00003 0.00004 -0.00011 -0.00002 0.00006 0.00001 0.00001 0.00006 -0.00032 -0.00009 0.00011 0.00013 0.00008 0.00007 0.00003 -0.00030 0.00062 0.00016 -0.00041 -0.00007 -0.00008 -0.00003 0.00006 -0.00012 0.00016 0.00002 -0.00006 -0.00004 -0.00001 -0.00002 0.00006 0.00007 0.00004 0.00005 0.00021 -0.00002 -0.00017 -0.00012 0.00436 0.00410 0.00418 -0.00493 -0.00497 -0.00508 -0.00141 -0.00136 -0.00135 -0.00187 -0.00173 -0.00108 -0.00277 -0.00263 -0.00198 -0.00131 -0.00123 -0.00134 -0.00024 -0.00016 -0.00027 0.00231 0.00255 0.00249 0.00121 0.00145 0.00139 0.00036 0.00037 0.00031 0.00033 0.00033 0.00027 -0.00017 -0.00009 -0.00019 -0.00013 -0.00006 -0.00016 -0.00007 0.00001 -0.00005 -0.00009 -0.00001 -0.00007 0.00061 0.00079 0.00073 0.00042 0.00060 0.00054 -0.00016 0.00002 -0.00003 -0.00006 -0.00020 -0.00007 -0.00034 -0.00048 -0.00035 0.00023 0.00010 0.00023 -0.00003 0.00000 0.00007 0.00002 0.00005 0.00012 -0.00005 -0.00003 0.00005 -0.00021 -0.00030 -0.00021 -0.00030 -0.00039 -0.00030 -0.00028 -0.00037 -0.00028 0.00380 0.00354 0.00326 0.00357 0.00331 0.00303 0.00381 0.00355 0.00327 0.00010 0.00002 0.00028 -0.00008 -0.00016 0.00011 -0.00003 -0.00011 0.00016 2.89488 2.79251 2.78100 1.87172 2.79856 2.82224 2.80855 2.80256 2.80457 2.78835 2.90373 2.92710 2.91498 2.09092 2.08730 2.90841 2.08808 2.08889 2.11400 2.09071 2.09079 2.11558 2.95558 2.08173 2.08576 2.09001 2.09132 2.91741 2.10578 2.08628 2.08814 2.08845 2.11674 2.09606 2.08350 1.86996 1.90440 1.81701 2.07559 1.97776 1.93127 1.95320 1.95661 1.83546 1.85517 1.89206 2.02970 1.92872 1.91534 1.93666 1.90437 1.91807 1.90392 1.89460 1.90593 1.94881 1.92497 1.88143 1.91130 1.90898 1.88709 1.94144 1.94632 1.89206 1.89612 1.90520 1.88141 1.92761 1.89234 1.94392 1.91307 1.90259 1.88365 1.82582 1.92930 1.92392 1.96495 1.93647 1.88361 1.83994 1.91546 1.88791 1.95563 1.95720 1.90547 1.92552 1.98030 1.89905 1.90002 1.88558 1.87040 1.91377 1.91567 1.97813 1.88514 1.88420 1.88440 1.94817 1.95509 1.81661 1.90930 1.94257 1.89012 -0.39426 -2.55627 1.66892 0.01130 -2.09791 2.10798 -1.14029 1.00761 3.04582 0.62717 2.67385 -1.41113 -1.59357 0.45311 2.65131 -0.61675 -2.73615 1.46604 1.66339 -0.45601 -2.53701 -2.75055 1.39541 -0.68486 1.38976 -0.74747 -2.82774 1.05181 -1.06794 -3.13648 -3.03560 1.12783 -0.94071 -1.04382 -3.14019 1.07295 3.04550 0.94914 -1.12091 3.09086 1.02267 -1.08564 -1.01051 -3.07869 1.09618 -1.12492 3.05998 0.97065 3.12250 1.02422 -1.06511 0.91759 -1.18069 3.01316 1.09441 -1.03492 -3.09161 3.09734 0.96802 -1.08868 -0.92484 -3.05417 1.17232 -0.99398 1.15481 -3.08107 1.10457 -3.02983 -0.98252 -3.10347 -0.95468 1.09262 0.98960 3.07347 -1.15152 3.12678 -1.07254 0.98566 -1.09132 0.99255 3.05075 0.37097 2.45372 -1.67945 2.46669 -1.73375 0.41627 -1.70336 0.37939 2.52941 -3.08702 1.02241 -1.06562 -0.90333 -3.07708 1.11807 1.12224 -1.05151 -3.13954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000015 0.008212 0.001916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.027557e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 5 11 14 34 5 10 12 8 9 13 6 7 8 15 16 9 17 18 19 20 21 22 11 23 24 25 26 14 27 28 29 30 31 32 33 1.5313 1.4779 1.4717 0.9905 1.481 1.4935 1.4862 1.4831 1.4841 1.4755 1.5366 1.5491 1.5425 1.1065 1.1045 1.5391 1.105 1.1054 1.1187 1.1064 1.1064 1.1195 1.5643 1.1016 1.1037 1.106 1.1066 1.5438 1.1143 1.104 1.105 1.1052 1.1201 1.1092 1.1025 -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 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 5 14 5 5 10 8 8 9 1 1 1 3 3 6 5 5 5 8 8 15 5 5 5 9 9 17 4 4 4 6 6 19 4 4 4 7 7 21 3 3 3 11 11 23 1 1 1 10 10 25 3 3 3 14 14 27 4 4 4 29 29 30 2 2 2 12 12 32 1 2 3 3 3 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 14 14 14 14 14 14 11 34 10 12 12 9 13 13 3 6 7 6 7 7 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 12 32 33 32 33 33 107.1288 109.1066 104.0873 118.8913 113.3087 110.6529 111.9115 112.1067 105.1601 106.2939 108.4505 116.2818 110.4999 109.726 110.9709 109.1003 109.8977 109.0972 108.5424 109.2052 111.6555 110.3041 107.7945 109.4984 109.3797 108.1249 111.242 111.5125 108.4097 108.6393 109.1585 107.7941 110.4501 108.4242 111.3751 109.6104 109.0101 107.9217 104.6301 110.5457 110.2262 112.576 110.9469 107.9189 105.4192 109.7652 108.1341 112.0399 112.1629 109.1792 110.3288 113.465 108.8038 108.8702 108.0269 107.1647 109.6545 109.7622 113.339 108.0119 107.9535 107.9643 111.6193 112.0155 104.0721 109.3957 111.3108 108.3025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 5 34 34 34 10 10 10 12 12 12 5 5 5 12 12 12 5 5 5 10 10 10 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 3 3 3 23 23 23 24 24 24 3 3 3 27 27 27 28 28 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 5 5 5 11 11 11 14 14 14 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 3 6 7 10 25 26 12 32 33 1 6 7 1 6 7 11 23 24 11 23 24 14 27 28 14 27 28 6 19 20 6 19 20 7 21 22 7 21 22 29 30 31 29 30 31 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 4 19 20 4 19 20 4 19 20 4 21 22 4 21 22 4 21 22 1 25 26 1 25 26 1 25 26 2 32 33 2 32 33 2 32 -22.8393 -146.698 95.3829 0.9299 -119.9166 121.0695 -65.2534 57.8098 174.5899 36.0415 153.2994 -80.79 -91.1461 26.1118 152.0224 -35.2618 -156.699 84.075 95.3188 -26.1184 -145.3443 -157.7273 79.8051 -39.3825 79.5577 -42.9099 -162.0975 60.2435 -61.2096 -179.7247 -173.9459 64.601 -53.9142 -59.797 -179.9142 61.4864 174.502 54.3849 -64.2146 177.0976 58.5943 -62.1995 -57.8924 -176.3957 62.8105 -64.4882 175.2788 55.5723 178.882 58.649 -61.0575 52.5829 -67.6502 172.6434 62.7086 -59.2851 -177.1325 177.4844 55.4907 -62.3567 -53.0027 -174.9964 67.1563 -56.9493 66.1661 -176.5364 63.2856 -173.599 -56.3015 -177.8131 -54.6977 62.5997 56.7118 176.1139 -65.9648 179.1682 -61.4297 56.4916 -62.5122 56.8899 174.8112 21.0371 140.3847 -96.4124 141.1265 -99.5259 23.677 -97.8132 21.5344 144.7372 -176.8791 58.5785 -61.072 -51.7525 -176.2949 64.0546 64.3013 -60.2411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 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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 1.13233 0.85937 0.93857 0.92104 1.18254 0.98085 1.27151 0.38812 0.18449 0.42571 1.13229 0.85955 0.94356 0.89062 1.20237 1.01119 1.24846 0.45851 0.21708 0.46918 1.15946 0.83070 0.82958 0.81315 0.89186 0.93227 1.16998 0.06987 0.10970 0.35217 1.15955 0.83073 0.84251 0.77151 0.91401 1.11957 0.93402 0.09116 0.30644 0.09937 1.17459 0.81383 0.75631 0.44647 0.81062 0.76807 0.88819 -0.03200 -0.02545 0.04449 1.17425 0.81409 0.72464 0.64544 0.88008 0.90027 0.89907 0.07824 0.15823 0.17531 1.17428 0.81408 0.72656 0.61803 0.86566 0.92873 0.87718 0.05601 0.22797 0.14650 1.17434 0.81414 0.72853 0.65990 0.85997 0.94604 0.81867 0.07583 0.23411 0.09658 1.17435 0.81418 0.73049 0.63697 0.88811 0.85694 0.88038 0.09389 0.15748 0.14966 1.17433 0.81416 0.73416 0.63407 0.91733 0.77722 0.94375 0.16305 0.06777 0.22850 1.17439 0.81415 0.74858 0.59206 0.80284 0.85183 0.94781 0.09359 0.10069 0.19732 1.17436 0.81414 0.73604 0.62845 0.85626 0.89319 0.87762 0.04389 0.18502 0.16768 1.17429 0.81429 0.73602 0.67892 0.79417 0.94087 0.94551 0.09463 0.22062 0.22953 1.17441 0.81416 0.74641 0.60501 0.84768 0.87219 0.86875 0.10135 0.19049 0.12283 0.51057 0.28744 0.51206 0.27159 0.51481 0.28608 0.50942 0.26165 0.51036 0.27534 0.51513 0.27995 0.51521 0.28031 0.51109 0.28470 0.51440 0.25981 0.51486 0.24346 0.51971 0.26998 0.51849 0.26381 0.51357 0.27224 0.51557 0.27452 0.51471 0.26038 0.51492 0.26202 0.51582 0.28631 0.51599 0.27886 0.51822 0.27057 0.49674 0.16776 0.7936 -0.4619 0.3844 0.9955 -95.7379 -79.7924 -86.6506 2.2814 -2.9641 -3.3941 -8.3443 7.6012 0.7430 2.2814 -2.9641 -3.3941 109.0954 4.9700 12.0524 -28.3942 -15.2009 23.0150 8.9805 -0.6283 -0.7699 -8.0623 -3735.4603 -771.8722 -436.8029 101.8631 -182.4180 -98.5250 32.1424 -71.9690 52.3133 -638.7614 -634.0104 -207.5387 27.5310 -21.1572 0.2926 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 0 180.11919999999992 AuxInfo=1/0/N:13,6,7,8,9,12,10,14,11,5,4,3,2,1/E:(2,3)(4,5)/rA:34OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s5;s4s6;s4s7;s3;s1s10;s3;s4;s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.716074 0.000000 2.392576 3.793939 0.000000 3.563007 7.528339 4.335560 0.000000 1.531265 5.021313 1.481039 2.953281 0.000000 2.454821 5.202260 2.563179 2.497309 1.536581 0.000000 2.499186 6.149159 2.490001 2.483422 1.549096 2.523410 0.000000 2.958536 6.733393 3.898033 1.483055 2.537140 1.542537 2.910073 0.000000 3.003227 7.467415 3.857790 1.484100 2.555006 2.931708 1.539067 2.440209 0.000000 2.420840 4.451279 1.493459 5.172430 2.345343 3.733297 3.037904 4.831780 4.339919 0.000000 1.477896 5.438140 2.420229 4.904785 2.421153 3.660680 3.252588 4.407016 4.091495 1.564273 0.000000 3.272913 2.494707 1.486154 5.224050 2.555192 2.943303 3.827457 4.456308 5.068419 2.489081 3.266538 0.000000 4.698250 8.951672 5.781304 1.475536 4.358106 3.817966 3.809813 2.451508 2.455195 6.522416 6.070911 6.650331 0.000000 4.657192 1.471703 2.487215 6.456502 3.840372 4.313392 4.818748 5.847275 6.219928 3.176042 4.358642 1.543834 7.918284 0.000000 3.425944 4.994165 2.817254 2.768968 2.167481 1.106452 2.814890 2.172660 3.355045 4.206233 4.479665 3.043208 4.096592 4.141676 0.000000 2.645445 4.817129 2.846637 3.436666 2.176321 1.104546 3.484255 2.164043 3.911309 3.940758 3.726411 2.727574 4.608243 4.184974 1.802304 0.000000 2.736551 6.429160 2.716204 3.435482 2.192838 3.487198 1.104955 3.904955 2.173685 2.720369 3.020914 4.191734 4.618529 5.016806 3.831295 4.331579 0.000000 3.448996 6.002640 2.732056 2.749570 2.160589 2.793642 1.105375 3.320813 2.172468 3.561830 4.127805 3.925360 4.086512 4.675052 2.631755 3.817146 1.789610 0.000000 2.617011 7.129256 4.207182 2.160493 2.820587 2.175768 3.329470 1.118699 2.731336 4.861421 4.084247 4.778800 2.776280 6.268656 3.088150 2.450676 4.135439 4.014675 0.000000 3.955946 7.101407 4.720732 2.111832 3.489141 2.173385 3.908270 1.106358 3.390626 5.783859 5.394101 5.032616 2.638605 6.382154 2.472854 2.505000 4.949476 4.133081 1.797771 0.000000 4.013551 8.267013 4.659907 2.112959 3.509125 3.928027 2.176205 3.390559 1.106403 5.064140 4.946238 5.945088 2.647088 6.959141 4.166679 4.956997 2.515479 2.484322 3.735578 4.209497 0.000000 2.674638 7.859800 4.173801 2.160338 2.842438 3.352128 2.178211 2.732165 1.119538 4.356632 3.731724 5.382552 2.775918 6.637444 4.046655 4.135448 2.480420 3.092153 2.544886 3.733964 1.799946 0.000000 3.314493 3.937751 2.144453 6.204622 3.296887 4.531558 4.098605 5.752782 5.432984 1.101587 2.232384 2.547594 7.574372 2.821699 4.932735 4.550815 3.768538 4.508546 5.769181 6.638645 6.153686 5.442124 0.000000 3.003745 5.194326 2.142046 5.288208 2.797596 4.301074 2.899687 5.253557 4.229002 1.103713 2.213503 3.365669 6.595415 3.812711 4.675403 4.728730 2.232118 3.352896 5.342349 6.264733 4.739223 4.296368 1.783208 0.000000 2.124352 6.436460 3.312795 5.259917 3.169744 4.480388 3.574325 4.983035 4.221523 2.229030 1.105986 4.317077 6.285140 5.302244 5.316056 4.669451 3.068100 4.534868 4.556780 6.029455 4.926024 3.673177 2.863798 2.404755 0.000000 2.103995 5.293021 3.005637 5.659381 3.162857 4.127402 4.243979 4.920587 5.019932 2.231045 1.106606 3.380487 6.785745 4.461693 4.988394 3.890053 4.111651 5.080241 4.482420 5.797917 5.942755 4.600946 2.440871 3.079731 1.803313 0.000000 3.246245 2.680067 2.183857 5.744818 3.042267 3.392369 4.475022 4.788932 5.586600 2.688272 3.065421 1.114329 7.097416 2.176684 3.751574 2.871832 4.772021 4.780911 4.878371 5.350108 6.547333 5.699755 2.540496 3.739923 4.149768 2.811299 0.000000 3.602141 2.760828 2.117845 4.860453 2.686999 2.466739 3.956709 3.985382 5.018293 3.408929 3.992681 1.104032 6.242047 2.158063 2.340706 2.157440 4.575259 3.920793 4.462934 4.355712 5.913879 5.446505 3.625728 4.221641 5.055760 4.121257 1.785150 0.000000 5.389221 9.587711 6.310981 2.120141 4.954271 4.610826 4.082704 3.405727 2.690710 6.993812 6.658532 7.306320 1.104987 8.469271 4.759140 5.509963 4.761570 4.224838 3.786711 3.644971 2.403885 3.125282 8.072787 6.899806 6.763967 7.477949 7.846944 6.950300 0.000000 5.376404 9.180147 6.330346 2.121626 4.949887 4.088690 4.598972 2.693727 3.409396 7.229059 6.809513 7.008673 1.105152 8.272007 4.224670 4.754310 5.514149 4.739153 3.136072 2.402015 3.649209 3.790034 8.236144 7.400074 7.139315 7.434951 7.452679 6.441337 1.788174 0.000000 4.632941 9.411493 6.138214 2.177507 4.662551 4.238523 4.234923 2.783057 2.792068 6.691566 5.988221 7.024589 1.120149 8.387527 4.754918 4.885678 4.909910 4.749963 2.641189 3.052148 3.070752 2.646402 7.742165 6.799079 6.086559 6.631054 7.320640 6.702925 1.799664 1.799920 0.000000 5.074685 2.149421 2.722866 6.307571 3.979135 4.403972 4.668825 5.898641 6.095366 3.606156 4.924376 2.179688 7.771251 1.109180 3.988363 4.499585 4.904352 4.278679 6.485892 6.401983 6.707326 6.677922 3.452043 3.993581 5.801412 5.228923 3.094000 2.487206 8.214000 8.106285 8.366801 0.000000 4.846242 2.042185 2.769111 7.030149 4.238192 5.009325 5.112237 6.498633 6.577973 2.912912 4.211765 2.199132 8.495380 1.102527 4.972893 4.920808 5.072938 5.069216 6.811585 7.151836 7.271777 6.896155 2.248247 3.443143 5.028505 4.287077 2.555743 3.088761 9.000393 8.958289 8.894015 1.792739 0.000000 5.937056 0.990486 4.085380 7.357703 5.126086 5.018830 6.267382 6.512761 7.488340 4.997740 5.895609 2.720873 8.737780 2.025157 4.680149 4.590623 6.703080 6.040422 6.994908 6.735252 8.298016 7.952840 4.652057 5.758221 6.943085 5.778948 3.001949 2.573034 9.401054 8.851439 9.254948 2.408226 2.876214 0.000000 1.2962149 0.3676339 0.3259062 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7250 LenP2D= 24272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.79D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -651.839196277326 -651.909448668659 -0.070252391333 -652.085961756080 -0.176513087421 -652.092453315033 -0.006491558953 -652.097774241168 -0.005320926135 -652.097926223577 -0.000151982409 -652.097937848887 -0.000011625310 -652.098006163799 -0.000068314912 -652.098006387804 -0.000000224005 -652.098006454194 -0.000000066390 -652.098006505222 -0.000000051028 -652.098006507986 -0.000000002764 -652.098006508136 -0.000000000150 -652.098006508180 -0.000000000044 -652.098006508152 0.000000000029 -652.098006508 15 6.491643299225e+02 -3.528640613166e+03 1.223772054850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.12237203e-01 -1.81733061e-01 1.51232177e-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 8 8 7 7 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 0.017247071 -0.000096523 -0.015379391 -0.023765501 0.006183929 -0.014578005 -0.001287851 0.005101010 -0.018722662 0.009343633 -0.012942976 -0.006341197 -0.006765880 0.005116314 0.010375749 -0.004153845 0.008220347 -0.000239579 0.003428655 0.004190722 0.004304679 0.000538625 0.007094522 0.005816764 0.001043162 0.009243839 0.004461637 -0.005055221 0.001198328 0.019388879 0.003771807 -0.008697858 -0.003387180 0.003079526 -0.001234128 0.011863163 -0.008684471 0.013195412 0.006438857 0.002016407 -0.003941801 -0.002826708 0.003331939 -0.001065150 0.000472933 -0.001245314 -0.001804632 0.001683232 -0.001604059 -0.002502948 -0.001108482 0.001646781 -0.001206963 -0.003103505 0.001291583 -0.002403060 0.001454900 -0.000586898 -0.001329499 0.002174962 -0.000281005 0.000359709 -0.002524894 0.001233072 -0.001319477 -0.003747119 0.001702904 0.004234064 -0.001244482 -0.000308034 -0.004184787 -0.003846670 -0.005144396 -0.006547818 0.003128305 -0.004475403 -0.005223547 0.001379762 -0.002702316 -0.001695612 -0.001278642 -0.002397887 -0.003649615 0.002950431 0.000857364 -0.000864159 0.002346346 0.000436331 0.001266210 -0.002506104 0.001687739 -0.009705172 -0.004146704 0.006319878 -0.003712003 0.004419820 0.005209456 -0.001351037 0.003066065 0.004272146 0.010074360 -0.000745161 0.023765501 0.006393038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -652.108389912783 -652.108463927467 -0.000074014684 -652.108463749699 0.000000177768 -652.108464895064 -0.000001145365 -652.108452753388 0.000012141676 -652.108452984800 -0.000000231412 -652.108452997002 -0.000000012202 -652.108453076172 -0.000000079170 -652.108453080212 -0.000000004040 -652.108453080313 -0.000000000101 -652.108453080307 0.000000000006 -652.108453080 11 6.488930380490e+02 -3.520440700508e+03 1.219784551703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 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 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 -18.760312 -18.748286 -14.001408 -13.980236 -9.975151 -9.941864 -9.938821 -9.929325 -9.925032 -9.911143 -9.907927 -9.903858 -9.894550 -9.886449 -0.932119 -0.925388 -0.833232 -0.827688 -0.721142 -0.686128 -0.673632 -0.648136 -0.600882 -0.579970 -0.558262 -0.545948 -0.520573 -0.478006 -0.460038 -0.454977 -0.426030 -0.421490 -0.408474 -0.405684 -0.395285 -0.394274 -0.379739 -0.370280 -0.357080 -0.351645 -0.346136 -0.343851 -0.330788 -0.318105 -0.313979 -0.311031 -0.300341 -0.288977 -0.277688 -0.273424 -0.265083 -0.221379 -0.195601 -0.180640 -0.155432 0.032373 0.052668 0.066727 0.081178 0.086823 0.095023 0.098875 0.103302 0.113876 0.118879 0.128324 0.130362 0.132839 0.140176 0.146949 0.154767 0.157462 0.164889 0.170251 0.172655 0.182367 0.183960 0.187671 0.190955 0.198188 0.205062 0.207062 0.212885 0.218417 0.224541 0.231580 0.236854 0.245453 0.251550 0.264811 0.272287 0.279856 0.290797 0.303666 0.313938 0.324919 0.336551 0.342760 0.347782 0.351513 0.360281 0.369854 0.372111 0.379783 0.381633 0.398409 0.406962 0.426807 0.435508 0.445219 0.454109 0.467949 0.497579 0.508157 0.523327 0.548146 0.549490 0.576782 0.594996 0.626819 0.642378 0.652491 0.713773 0.763806 0.797166 0.804268 0.821796 0.846673 0.864256 0.875730 0.895576 0.906826 0.919851 0.931629 0.934564 0.956456 0.960035 0.981702 0.997594 1.017096 1.024868 1.042337 1.054055 1.073749 1.083406 1.090258 1.097876 1.136134 1.145928 1.157344 1.167365 1.177727 1.200989 1.205937 1.225468 1.231870 1.243532 1.274432 1.293349 1.368418 1.416281 1.525345 1.536810 1.593392 1.642599 1.816773 22.448510 22.515287 22.539828 22.583864 22.604330 22.606510 22.631322 22.638988 22.670104 22.709549 31.539911 31.580429 41.476119 41.586734 29.119229 29.117567 22.047968 22.049426 15.960975 15.959362 15.959293 15.957151 15.957426 15.957869 15.958107 15.957527 15.955401 15.955464 2.167124 2.537435 1.731022 2.075254 1.495268 1.523350 1.532983 1.552321 1.595198 1.448593 1.472007 1.566470 1.513495 1.434026 1.117346 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2.675424 2.620118 2.643136 2.695699 2.814794 2.671035 2.681050 2.779396 2.708353 2.652093 2.670858 2.716868 2.980919 2.751762 2.801865 2.610881 2.817461 2.954037 2.841428 2.982291 3.033203 2.993173 4.162781 4.259470 4.512413 5.329034 57.406877 57.405715 57.405315 57.395886 57.384552 57.412587 57.403096 57.388880 57.372900 57.392437 80.072998 80.071603 105.852178 105.843080 6.488930380490D+02 PT2784.400S 2018-02-19T16:08:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N 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 -0.284533 -0.432824 -0.158746 -0.068865 0.354893 -0.449621 -0.434995 -0.408106 -0.382440 -0.454345 -0.323253 -0.376637 -0.628844 -0.343269 0.201993 0.216353 0.199110 0.228929 0.214301 0.204917 0.204476 0.204208 0.225791 0.241683 0.210310 0.217692 0.214193 0.209911 0.224905 0.223068 0.197879 0.205155 0.211208 0.335503 0.00000 -9.94186 -9.93882 -9.92933 -9.92503 -9.91114 -9.90793 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174 175 176 177 178 179 180 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 -18.76031 -18.74829 -14.00141 -13.98024 -9.97515 -9.94186 -9.93882 -9.92933 -9.92503 -9.91114 -9.90793 -9.90386 -9.89455 -9.88645 -0.93212 -0.92539 -0.83323 -0.82769 -0.72114 -0.68613 -0.67363 -0.64814 -0.60088 -0.57997 -0.55826 -0.54595 -0.52057 -0.47801 -0.46004 -0.45498 -0.42603 -0.42149 -0.40847 -0.40568 -0.39528 -0.39427 -0.37974 -0.37028 -0.35708 -0.35164 -0.34614 -0.34385 -0.33079 -0.31810 -0.31398 -0.31103 -0.30034 -0.28898 -0.27769 -0.27342 -0.26508 -0.22138 -0.19560 -0.18064 -0.15543 0.03237 0.05267 0.06673 0.08118 0.08682 0.09502 0.09888 0.10330 0.11388 0.11888 0.12832 0.13036 0.13284 0.14018 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2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13246 0.85926 0.94682 0.93574 1.15756 0.98248 1.24586 0.37544 0.22943 0.42573 1.13237 0.85948 0.94838 0.90562 1.15730 1.09394 1.17982 0.44360 0.30409 0.41195 1.15939 0.83081 0.82437 0.80642 0.90245 0.97273 1.13710 0.05537 0.14722 0.31639 1.15942 0.83088 0.83447 0.74079 0.91686 1.12054 0.96940 0.07162 0.28906 0.12006 1.17463 0.81380 0.75363 0.47073 0.81042 0.77155 0.86824 -0.05457 -0.00850 0.03245 1.17425 0.81411 0.72387 0.65204 0.87955 0.89392 0.90735 0.10425 0.15610 0.17794 1.17427 0.81409 0.72600 0.62303 0.86441 0.93294 0.87397 0.05811 0.21474 0.14594 1.17433 0.81416 0.72896 0.65219 0.85565 0.94869 0.82513 0.07350 0.23223 0.10099 1.17434 0.81419 0.73048 0.63741 0.88380 0.85137 0.89376 0.09669 0.14710 0.15633 1.17434 0.81413 0.73473 0.64380 0.93091 0.77317 0.92903 0.21361 0.07238 0.19774 1.17443 0.81420 0.74488 0.59938 0.79370 0.85816 0.92575 0.10622 0.11715 0.16589 1.17433 0.81417 0.73378 0.63520 0.85692 0.91403 0.86442 0.04887 0.18275 0.15796 1.17430 0.81431 0.73512 0.68218 0.79644 0.93672 0.94232 0.09064 0.22050 0.22678 1.17444 0.81417 0.74463 0.60984 0.82342 0.91758 0.83262 0.09273 0.22644 0.10116 0.51016 0.27638 0.51281 0.27204 0.51535 0.28852 0.51081 0.25954 0.50871 0.28063 0.51688 0.27796 0.51672 0.27832 0.50834 0.28848 0.51590 0.25480 0.51735 0.23787 0.51589 0.27682 0.51652 0.27882 0.51224 0.27113 0.51882 0.25316 0.51348 0.26426 0.51355 0.26534 0.50867 0.30309 0.51313 0.28279 0.51835 0.27082 0.49129 0.17468 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 O O N N 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 -0.290773 -0.436552 -0.152265 -0.053087 0.367628 -0.483377 -0.427522 -0.405844 -0.385468 -0.483848 -0.299770 -0.382421 -0.619300 -0.337006 0.213459 0.215149 0.196120 0.229652 0.210663 0.205162 0.204962 0.203181 0.229299 0.244779 0.207295 0.204664 0.216629 0.228026 0.222267 0.221112 0.188242 0.204083 0.210829 0.334031 0.00000 3.11529108e-01 -1.73863403e-02 1.26658852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7918 -0.0442 0.3219 0.8559 -97.1400 -80.2360 -86.2746 1.8166 -1.4845 -6.2262 -9.2565 7.6476 1.6090 1.8166 -1.4845 -6.2262 120.4065 2.0662 11.6026 -26.9346 -9.5950 19.4029 4.6441 2.8015 -3.8829 -0.4125 -3905.3916 -752.2980 -449.5606 65.8798 -206.6151 -88.6830 30.3818 -96.6955 52.1924 -643.0391 -636.9586 -197.3322 -5.8616 -18.3975 -19.4752 0 -652.1084531 9.428E-9 3.741E-5 -6.8819904,5.6857727,1.1962176,1.3505672,-1.1037186,-4.6290245 C01 [X(C10H20N2O2)] 0.3115291 -0.0173863 0.1266589 @ -0.000027190 -0.000214407 -0.000029459 0.000020038 -0.000000491 0.000026016 0.000044788 -0.000015519 0.000020811 -0.000020058 0.000039406 0.000021249 0.000000742 0.000201680 0.000090665 -0.000023667 -0.000009931 -0.000012419 -0.000003328 -0.000019041 -0.000042692 0.000000207 -0.000012532 -0.000036313 0.000002620 -0.000042995 0.000009553 0.000005310 -0.000059578 0.000011178 0.000083877 0.000106530 -0.000037113 -0.000035222 0.000027215 -0.000027299 0.000035907 -0.000012603 -0.000012640 -0.000033839 0.000005616 -0.000032191 0.000014409 0.000007245 -0.000000310 -0.000005572 0.000005691 0.000009393 -0.000011166 -0.000009782 -0.000002527 0.000001547 -0.000006926 0.000004411 -0.000000274 0.000009107 0.000008020 0.000002252 0.000004495 0.000011169 -0.000000062 0.000000954 -0.000005158 -0.000000132 0.000004199 -0.000005897 -0.000008038 0.000003165 -0.000018319 -0.000011192 -0.000006410 0.000000773 0.000002085 -0.000005807 0.000000932 -0.000027751 -0.000005363 -0.000003479 0.000004668 -0.000003440 0.000006486 -0.000002578 0.000005356 0.000014785 -0.000005651 -0.000002183 0.000004302 -0.000006004 0.000003800 0.000001960 -0.000009324 -0.000001178 -0.000000923 0.000015343 -0.000002446 0.000012666 0.000001655 -0.000002453 0.000008823 -0.000004401 0.000008625 0.000003551 180.11919999999992 AuxInfo=1/0/N:13,6,7,8,9,12,10,14,11,5,4,3,2,1/E:(2,3)(4,5)/rA:34OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s5;s4s6;s4s7;s3;s1s10;s3;s4;s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000260490 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:13,6,7,8,9,12,10,14,11,5,4,3,2,1/E:(2,3)(4,5)/rA:34OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s5;s4s6;s4s7;s3;s1s10;s3;s4;s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13300.inp" -scrdir="/scratch/" chk=000260490-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 000260490 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 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| 0.000398 0.000097 0.098136 0.029676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.697787e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.6546333859 180 416 180 55 55 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 34 34 34 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 0 180.11919999999992 AuxInfo=1/0/N:13,6,7,8,9,12,10,14,11,5,4,3,2,1/E:(2,3)(4,5)/rA:34OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s5;s4s6;s4s7;s3;s1s10;s3;s4;s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.716074 0.000000 2.392577 3.793938 0.000000 3.563007 7.528339 4.335560 0.000000 1.531266 5.021313 1.481039 2.953280 0.000000 2.454821 5.202261 2.563179 2.497309 1.536581 0.000000 2.499186 6.149159 2.490002 2.483422 1.549096 2.523409 0.000000 2.958536 6.733394 3.898033 1.483055 2.537140 1.542537 2.910072 0.000000 3.003228 7.467415 3.857791 1.484100 2.555006 2.931708 1.539067 2.440209 0.000000 2.420840 4.451279 1.493460 5.172430 2.345343 3.733297 3.037904 4.831780 4.339919 0.000000 1.477896 5.438140 2.420229 4.904785 2.421154 3.660680 3.252587 4.407016 4.091496 1.564273 0.000000 3.272914 2.494707 1.486154 5.224050 2.555192 2.943304 3.827458 4.456308 5.068420 2.489082 3.266539 0.000000 4.698250 8.951672 5.781304 1.475536 4.358106 3.817966 3.809813 2.451508 2.455195 6.522416 6.070911 6.650331 0.000000 4.657192 1.471703 2.487215 6.456501 3.840372 4.313392 4.818748 5.847275 6.219928 3.176043 4.358642 1.543833 7.918283 0.000000 3.425944 4.994166 2.817254 2.768968 2.167481 1.106452 2.814890 2.172660 3.355045 4.206233 4.479665 3.043209 4.096592 4.141675 0.000000 2.645444 4.817129 2.846637 3.436666 2.176321 1.104546 3.484255 2.164043 3.911309 3.940757 3.726410 2.727574 4.608242 4.184973 1.802304 0.000000 2.736550 6.429160 2.716204 3.435482 2.192838 3.487198 1.104956 3.904955 2.173685 2.720368 3.020914 4.191735 4.618529 5.016806 3.831295 4.331578 0.000000 3.448996 6.002640 2.732056 2.749570 2.160589 2.793642 1.105375 3.320813 2.172468 3.561830 4.127805 3.925361 4.086513 4.675051 2.631755 3.817146 1.789610 0.000000 2.617011 7.129256 4.207182 2.160494 2.820587 2.175768 3.329470 1.118699 2.731337 4.861421 4.084247 4.778800 2.776280 6.268656 3.088151 2.450676 4.135439 4.014676 0.000000 3.955946 7.101408 4.720733 2.111832 3.489141 2.173385 3.908270 1.106359 3.390626 5.783859 5.394102 5.032616 2.638604 6.382154 2.472855 2.505001 4.949477 4.133081 1.797772 0.000000 4.013552 8.267013 4.659907 2.112960 3.509125 3.928028 2.176205 3.390559 1.106402 5.064139 4.946238 5.945088 2.647089 6.959141 4.166679 4.956997 2.515479 2.484322 3.735579 4.209498 0.000000 2.674638 7.859801 4.173802 2.160338 2.842438 3.352128 2.178211 2.732165 1.119538 4.356632 3.731725 5.382553 2.775918 6.637444 4.046655 4.135448 2.480421 3.092153 2.544886 3.733964 1.799946 0.000000 3.314493 3.937751 2.144453 6.204621 3.296888 4.531559 4.098605 5.752782 5.432985 1.101588 2.232383 2.547594 7.574372 2.821699 4.932736 4.550814 3.768537 4.508546 5.769180 6.638646 6.153686 5.442124 0.000000 3.003745 5.194326 2.142046 5.288208 2.797596 4.301074 2.899686 5.253557 4.229002 1.103713 2.213502 3.365670 6.595415 3.812712 4.675403 4.728729 2.232118 3.352895 5.342349 6.264734 4.739222 4.296368 1.783208 0.000000 2.124352 6.436461 3.312795 5.259917 3.169744 4.480388 3.574325 4.983035 4.221523 2.229030 1.105986 4.317077 6.285140 5.302244 5.316056 4.669450 3.068099 4.534868 4.556779 6.029455 4.926024 3.673177 2.863799 2.404755 0.000000 2.103995 5.293022 3.005637 5.659381 3.162857 4.127402 4.243979 4.920587 5.019933 2.231045 1.106607 3.380487 6.785745 4.461693 4.988394 3.890052 4.111651 5.080241 4.482420 5.797917 5.942755 4.600946 2.440871 3.079732 1.803313 0.000000 3.246244 2.680068 2.183857 5.744818 3.042267 3.392370 4.475022 4.788932 5.586601 2.688273 3.065421 1.114329 7.097416 2.176684 3.751574 2.871832 4.772020 4.780911 4.878371 5.350109 6.547333 5.699756 2.540496 3.739923 4.149768 2.811299 0.000000 3.602141 2.760828 2.117845 4.860453 2.686999 2.466739 3.956709 3.985383 5.018293 3.408929 3.992681 1.104032 6.242047 2.158062 2.340706 2.157440 4.575259 3.920794 4.462935 4.355713 5.913879 5.446505 3.625728 4.221641 5.055760 4.121257 1.785150 0.000000 5.389221 9.587712 6.310982 2.120141 4.954271 4.610826 4.082704 3.405727 2.690710 6.993812 6.658532 7.306320 1.104987 8.469271 4.759140 5.509963 4.761570 4.224838 3.786712 3.644971 2.403886 3.125282 8.072787 6.899806 6.763967 7.477949 7.846945 6.950300 0.000000 5.376404 9.180148 6.330347 2.121626 4.949887 4.088690 4.598973 2.693727 3.409396 7.229059 6.809513 7.008674 1.105152 8.272007 4.224670 4.754311 5.514150 4.739153 3.136073 2.402015 3.649210 3.790034 8.236145 7.400074 7.139316 7.434951 7.452680 6.441337 1.788174 0.000000 4.632941 9.411493 6.138215 2.177508 4.662550 4.238522 4.234922 2.783056 2.792068 6.691565 5.988221 7.024589 1.120149 8.387526 4.754918 4.885678 4.909910 4.749963 2.641189 3.052147 3.070753 2.646402 7.742165 6.799079 6.086558 6.631053 7.320640 6.702925 1.799663 1.799921 0.000000 5.074685 2.149421 2.722866 6.307571 3.979135 4.403972 4.668825 5.898642 6.095366 3.606157 4.924377 2.179688 7.771251 1.109180 3.988363 4.499585 4.904352 4.278679 6.485892 6.401983 6.707326 6.677922 3.452043 3.993581 5.801412 5.228924 3.094001 2.487206 8.214000 8.106285 8.366801 0.000000 4.846241 2.042186 2.769111 7.030149 4.238192 5.009325 5.112237 6.498633 6.577973 2.912912 4.211765 2.199132 8.495380 1.102528 4.972893 4.920808 5.072937 5.069216 6.811585 7.151836 7.271777 6.896155 2.248247 3.443143 5.028505 4.287077 2.555743 3.088761 9.000394 8.958290 8.894015 1.792739 0.000000 5.937056 0.990486 4.085379 7.357703 5.126086 5.018831 6.267382 6.512762 7.488340 4.997740 5.895609 2.720872 8.737780 2.025157 4.680149 4.590623 6.703080 6.040423 6.994908 6.735253 8.298016 7.952840 4.652057 5.758221 6.943086 5.778948 3.001950 2.573034 9.401055 8.851439 9.254948 2.408227 2.876214 0.000000 C10H20N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:13,6,7,8,9,12,10,14,11,5,4,3,2,1/E:(2,3)(4,5)/rA:34OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s5;s4s6;s4s7;s3;s1s10;s3;s4;s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2962148 0.3676339 0.3259062 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= 7750 NPrTT= 38580 LenC2= 7250 LenP2D= 24272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.79D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -651.856752930731 -651.920789157323 -0.064036226591 -652.091955632896 -0.171166475573 -652.100979100546 -0.009023467650 -652.108070698476 -0.007091597930 -652.108399545343 -0.000328846867 -652.108412476835 -0.000012931493 -652.108385645764 0.000026831071 -652.108385761053 -0.000000115289 -652.108385931323 -0.000000170270 -652.108385977683 -0.000000046359 -652.108385978966 -0.000000001284 -652.108385979121 -0.000000000155 -652.108385979145 -0.000000000024 -652.108385979110 0.000000000035 -652.108385979 15 6.488932441840e+02 -3.520440786196e+03 1.219784522647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664881. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.88D-15 1.00D-09 XBig12= 1.15D+02 1.81D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.88D-15 1.00D-09 XBig12= 1.21D+01 4.62D-01. 102 vectors produced by pass 2 Test12= 6.88D-15 1.00D-09 XBig12= 2.36D-02 1.44D-02. 102 vectors produced by pass 3 Test12= 6.88D-15 1.00D-09 XBig12= 7.73D-06 2.56D-04. 49 vectors produced by pass 4 Test12= 6.88D-15 1.00D-09 XBig12= 3.94D-10 3.52D-06. 3 vectors produced by pass 5 Test12= 6.88D-15 1.00D-09 XBig12= 3.19D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 460 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.616 2.645 121.731 -1.674 3.190 104.905 202.312 1.991 198.409 -2.101 1.917 181.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1934.200S 2018-02-19T16:16:34.000+01:00 -18.76031 -18.74828 -14.00141 -13.98023 -9.97515 -9.94186 -9.93882 -9.92932 -9.92503 -9.91115 -9.90792 -9.90386 -9.89455 -9.88645 -0.93211 -0.92539 -0.83323 -0.82769 -0.72114 -0.68613 -0.67363 -0.64814 -0.60088 -0.57997 -0.55826 -0.54595 -0.52057 -0.47800 -0.46003 -0.45498 -0.42603 -0.42149 -0.40847 -0.40569 -0.39528 -0.39428 -0.37974 -0.37028 -0.35708 -0.35164 -0.34614 -0.34386 -0.33078 -0.31810 -0.31398 -0.31103 -0.30034 -0.28898 -0.27769 -0.27342 -0.26509 -0.22138 -0.19560 -0.18064 -0.15543 0.03238 0.05268 0.06674 0.08118 0.08683 0.09502 0.09887 0.10330 0.11387 0.11888 0.12832 0.13036 0.13284 0.14017 0.14695 0.15477 0.15746 0.16489 0.17025 0.17266 0.18237 0.18396 0.18767 0.19096 0.19819 0.20506 0.20706 0.21288 0.21841 0.22454 0.23158 0.23685 0.24545 0.25155 0.26481 0.27228 0.27985 0.29079 0.30366 0.31394 0.32493 0.33656 0.34277 0.34779 0.35151 0.36030 0.36987 0.37211 0.37980 0.38165 0.39841 0.40697 0.42682 0.43551 0.44522 0.45411 0.46794 0.49757 0.50818 0.52332 0.54816 0.54952 0.57677 0.59500 0.62682 0.64240 0.65250 0.71379 0.76381 0.79717 0.80429 0.82179 0.84667 0.86425 0.87575 0.89559 0.90683 0.91985 0.93164 0.93456 0.95645 0.96003 0.98170 0.99759 1.01708 1.02487 1.04233 1.05405 1.07375 1.08341 1.09026 1.09787 1.13613 1.14593 1.15734 1.16736 1.17773 1.20099 1.20594 1.22548 1.23187 1.24354 1.27446 1.29335 1.36843 1.41629 1.52534 1.53681 1.59341 1.64260 1.81678 22.44851 22.51528 22.53983 22.58386 22.60433 22.60651 22.63132 22.63899 22.67010 22.70955 31.53991 31.58043 41.47612 41.58674 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 O O N N 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 -0.290881 -0.436555 -0.152411 -0.053114 0.368063 -0.483502 -0.427678 -0.405778 -0.385301 -0.483689 -0.299728 -0.382418 -0.619349 -0.336986 0.213469 0.215183 0.196111 0.229609 0.210653 0.205148 0.204954 0.203109 0.229251 0.244708 0.207272 0.204640 0.216628 0.228025 0.222265 0.221133 0.188244 0.204066 0.210829 0.334030 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 O O N N C C C C C C C C C C -0.290881 -0.102525 -0.152411 -0.053114 0.368063 -0.054850 -0.001958 0.010023 0.022762 -0.009731 0.112184 0.062235 0.012293 0.077910 0.00000 -3.20426643e-01 4.82748978e-02 9.19770313e-02 1.48616148e+02 2.64487520e+00 1.21731328e+02 -1.67379584e+00 3.18967202e+00 1.04905418e+02 -23.2669 -10.9903 -0.0003 -0.0003 0.0002 9.7994 30.7413 52.0082 73.5836 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8749 51.9991 73.5831 79.2064 112.8550 161.8714 186.5045 198.9279 241.2237 242.5597 263.3624 306.0792 315.6911 338.1330 343.2049 372.5970 375.4414 473.8688 489.1995 496.0108 577.4138 612.6525 652.4277 722.0787 747.0352 788.8714 799.9022 813.7933 825.8707 898.2248 929.4178 941.9943 959.5654 975.1619 990.4753 1012.0978 1029.1112 1037.9785 1057.1648 1070.1558 1072.3145 1085.2357 1100.0305 1128.1342 1140.1618 1145.6432 1147.5793 1166.8180 1181.7615 1187.9770 1244.5051 1262.1479 1270.0028 1281.2000 1293.5505 1299.3733 1301.1960 1309.4092 1317.5612 1321.1669 1351.5692 1354.2098 1358.1998 1380.1370 1385.8267 1429.5045 1433.1986 1446.4995 1459.5288 1462.6942 1463.6476 1480.8360 1481.3843 1482.4774 1483.1989 1493.8210 2851.7314 2867.7423 2879.6014 2919.0758 2984.2290 2985.6108 2996.5052 3004.4520 3015.2923 3019.2696 3021.7577 3027.8044 3041.7585 3048.4631 3067.9846 3072.4569 3073.3543 3085.0875 3094.5039 3561.9269 3.2148 3.1215 2.6794 3.0262 2.4272 2.6174 2.4293 3.0574 1.5847 1.8363 4.9722 1.8364 1.4708 2.1756 2.1080 2.4390 2.4216 2.7778 2.9656 3.5080 3.6736 3.1135 3.1553 6.3650 3.6328 2.2236 1.2930 1.7087 1.4986 3.3798 2.9835 2.2059 4.2318 3.4998 2.9007 1.5950 2.6390 1.7687 3.0054 1.8815 1.5460 1.7953 1.9336 1.7499 1.7085 2.2808 1.8932 1.3340 1.2917 1.4177 1.8541 1.5982 1.8537 1.2951 1.4978 1.2936 1.2738 1.2552 1.3770 1.5142 1.4133 1.5091 1.2939 1.3836 1.2876 1.1748 1.0947 1.1015 1.0689 1.0570 1.0755 1.0873 1.0880 1.0743 1.0799 1.0830 1.0581 1.0698 1.0679 1.0689 1.0652 1.0573 1.0611 1.0634 1.0728 1.0716 1.0853 1.0866 1.1023 1.0899 1.1020 1.1021 1.1009 1.1003 1.1033 1.0663 0.0016 0.0050 0.0085 0.0112 0.0182 0.0404 0.0498 0.0713 0.0543 0.0637 0.2032 0.1014 0.0864 0.1466 0.1463 0.1995 0.2011 0.3675 0.4182 0.5085 0.7216 0.6885 0.7913 1.9553 1.1945 0.8153 0.4874 0.6667 0.6022 1.6066 1.5184 1.1533 2.2958 1.9609 1.6766 0.9626 1.6467 1.1228 1.9790 1.2695 1.0474 1.2457 1.3786 1.3122 1.3086 1.7637 1.4690 1.0701 1.0628 1.1788 1.6919 1.5000 1.7616 1.2526 1.4766 1.2868 1.2707 1.2680 1.4084 1.5573 1.5211 1.6305 1.4063 1.5527 1.4569 1.4145 1.3249 1.3580 1.3416 1.3324 1.3574 1.4047 1.4068 1.3911 1.3997 1.4239 5.0699 5.1834 5.2171 5.3661 5.5892 5.5528 5.6138 5.6556 5.7466 5.7553 5.8385 5.8691 6.0092 5.9679 6.1116 6.1297 6.1267 6.1701 6.2247 7.9707 2.4324 2.9152 4.9464 1.6587 4.5590 1.4247 5.4037 0.7679 0.8111 0.9191 0.4187 60.8139 97.6741 18.8486 1.2022 13.3354 8.9142 0.6834 3.8460 10.0814 5.4466 14.5035 5.8133 9.7695 24.3870 27.0242 8.7871 9.6711 1.2400 20.2314 5.3588 8.4252 91.2138 22.7603 34.0797 8.9425 27.5995 26.2587 5.3645 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