Gaussian 09 GINC-KIMIK2028 CBGUSER 000288748 EM64L-G09RevD.01 14-Apr-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 228.16199999999986 0 1 AuxInfo=1/0/N:10,11,18,17,8,15,13,6,7,14,16,9,12,5,3,4,2,1/E:(1,2)(8,9)(15,16)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:40OONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s5;s3;s4;s1s9;s9;s12;s13;s2s14s15;s1;s2;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12196.inp" -scrdir="/scratch/" chk=000288748.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 000288748 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 11 12 13 13 14 14 15 15 17 17 17 18 18 18 12 17 16 18 5 6 10 5 7 11 9 19 8 20 21 8 22 23 24 25 12 13 26 27 28 29 30 31 14 15 32 16 33 16 34 35 36 37 38 39 40 1.3622 1.4495 1.3759 1.4476 1.5135 1.4976 1.4943 1.5135 1.4976 1.4943 1.5198 1.1322 1.5324 1.1122 1.111 1.5324 1.111 1.1122 1.1028 1.1124 1.4213 1.399 1.0993 1.1014 1.1038 1.1038 1.1014 1.0993 1.4085 1.3933 1.0924 1.3976 1.0797 1.4066 1.0842 1.0928 1.0928 1.0988 1.0936 1.0936 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 12 16 5 5 6 5 5 7 3 3 3 4 4 9 3 3 3 8 8 20 4 4 4 8 8 22 6 6 6 7 7 24 5 5 12 3 3 3 26 26 27 4 4 4 29 29 30 1 1 9 9 9 15 12 12 16 13 13 16 2 2 14 1 1 1 35 35 36 2 2 2 38 38 39 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 6 10 10 7 11 11 4 9 19 9 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 12 13 13 26 27 28 27 28 28 29 30 31 30 31 31 9 14 14 15 32 32 16 33 33 16 34 34 14 15 15 35 36 37 36 37 37 38 39 40 39 40 40 118.4518 118.2604 112.5613 110.0108 109.8173 112.5613 110.0109 109.817 111.8187 108.3839 109.7052 108.3846 109.705 108.7761 108.7776 107.3258 113.3303 109.8791 110.4684 106.9719 108.7777 113.3302 107.3258 110.4683 109.8791 106.9719 109.8176 110.7537 109.1977 110.7537 109.1977 107.0573 123.2263 118.6991 118.0746 115.116 108.7631 108.9868 108.5834 108.4018 106.6652 108.9869 108.7631 115.1159 106.6652 108.4017 108.5833 115.3686 123.3505 121.2809 122.1826 119.2607 118.5567 118.0112 120.8706 121.1182 118.1651 121.8463 119.9886 125.0628 112.6517 122.2855 110.5311 110.5309 101.0653 112.3362 110.9198 110.9198 110.2698 110.2698 101.8305 111.9482 111.0427 111.0428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 12 18 18 16 16 16 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 7 7 7 11 11 11 5 5 5 11 11 11 5 5 5 7 7 7 3 3 4 4 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 13 13 5 5 12 12 1 1 9 9 9 9 32 32 12 12 33 33 13 13 34 34 1 1 1 1 1 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 17 17 17 16 16 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 14 35 36 37 14 15 38 39 40 4 9 19 4 9 19 8 20 21 8 20 21 26 27 28 26 27 28 3 9 19 3 9 19 8 22 23 8 22 23 29 30 31 29 30 31 12 13 12 13 12 13 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 1 14 1 14 15 32 15 32 16 33 16 33 16 34 16 34 2 15 2 15 2 14 2 14 179.9999 0.0006 62.4993 -62.5019 179.9987 -0.0001 -179.9998 62.0674 -62.0672 -180.0 52.1704 171.5805 -69.7792 174.991 -65.5989 53.0414 -56.4704 -175.3052 66.8194 -179.3994 61.7657 -56.1097 -62.013 175.9164 59.9919 62.4076 -59.663 -175.5874 -52.1702 -171.5798 69.7796 -174.9905 65.5999 -53.0407 56.4699 -66.8198 175.3047 179.3989 56.1092 -61.7663 -59.9927 -175.9171 62.0124 175.5868 59.6624 -62.4081 -60.7682 119.2307 60.7778 -119.2233 -179.9951 0.0037 61.0247 -176.3357 -58.6838 178.245 -59.1154 58.5364 -63.962 58.6776 176.3294 -61.0245 176.3359 58.6841 63.9622 -58.6774 -176.3292 -178.2448 59.1156 -58.5362 0.0 179.9993 -179.9989 0.0004 -179.9995 0.0006 -0.0006 179.9995 179.9991 -0.0003 -0.0001 -179.9995 0.0004 -180.0 -179.9997 0.0 -179.9998 -0.0001 -0.0003 179.9994 179.9997 0.0 0.0 -179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58414 LenC2= 10689 LenP2D= 34566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.85D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00444 0.00446 0.00490 0.00505 0.00665 0.00715 0.01037 0.01063 0.01352 0.01536 0.01797 0.01897 0.01970 0.02011 0.02031 0.02050 0.02064 0.02097 0.02115 0.02143 0.02192 0.02945 0.03476 0.04581 0.04721 0.05152 0.05692 0.06097 0.06227 0.06515 0.06831 0.06834 0.07235 0.07309 0.07415 0.07637 0.08914 0.08935 0.09843 0.09916 0.09927 0.10592 0.10611 0.10816 0.12674 0.14925 0.15659 0.15867 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16089 0.16138 0.16707 0.16841 0.17917 0.18501 0.20160 0.21919 0.23011 0.24273 0.24867 0.24984 0.25443 0.26667 0.27616 0.28076 0.28476 0.29842 0.30083 0.30193 0.30621 0.31195 0.32050 0.32360 0.32372 0.32399 0.32427 0.32490 0.32982 0.33102 0.33262 0.33374 0.33425 0.33527 0.33645 0.33762 0.33824 0.33947 0.34378 0.34396 0.34440 0.34489 0.34529 0.35155 0.35608 0.36271 0.38544 0.39497 0.40834 0.41378 0.44194 0.45229 0.46086 0.47905 0.49373 0.52104 RFO step: Lambda=-4.36336947D-06. 1 2 3 0.00229755 0.00000196 0.00000000 0.00000148 0.00000085 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 2.64102 2.76308 2.65754 2.76430 2.82093 2.79928 2.79046 2.82094 2.79930 2.79047 2.88803 2.16108 2.90169 2.08946 2.12838 2.90170 2.12839 2.08945 2.09138 2.08634 2.69857 2.67263 2.12018 2.08736 2.08147 2.08147 2.08736 2.12019 2.68700 2.65900 2.07245 2.67477 2.06414 2.66917 2.06549 2.09488 2.09488 2.07827 2.09381 2.09381 2.07876 2.06492 2.05585 1.95434 1.96030 1.93769 1.95431 1.96026 1.93765 1.93817 1.95127 1.88367 1.95129 1.88364 1.85113 1.92504 1.88803 1.94316 1.93380 1.90190 1.87144 1.92505 1.94313 1.88803 1.90190 1.93380 1.87146 1.90032 1.92178 1.90823 1.92178 1.90823 1.90341 2.16042 2.07545 2.04732 1.97800 1.89853 1.92812 1.88300 1.88367 1.89022 1.92812 1.89854 1.97798 1.89023 1.88366 1.88301 2.04537 2.13121 2.10661 2.14851 2.05796 2.07672 2.09213 2.09363 2.09742 2.06978 2.12936 2.08405 2.16353 2.01763 2.10202 1.94952 1.94951 1.82767 1.91072 1.91230 1.91230 1.94525 1.94526 1.83535 1.91164 1.91242 1.91241 -3.14155 0.00001 1.07327 -1.07339 3.14154 0.00011 -3.14149 1.07075 -1.07091 3.14152 0.97184 -3.11875 -1.08949 -3.11718 -0.92458 1.10469 -0.99789 -3.11543 1.11574 3.07878 0.96125 -1.09077 -1.06706 3.12178 1.04922 1.13615 -0.95819 -3.03075 -0.97184 3.11876 1.08951 3.11728 0.92470 -1.10455 0.99792 -1.11569 3.11547 -3.07887 1.09070 -0.96132 -1.04931 -3.12188 1.06695 3.03078 0.95820 -1.13615 -1.09276 2.04884 1.09260 -2.04899 3.14150 -0.00010 0.99995 3.10846 -1.08385 3.09002 -1.08465 1.00623 -1.13811 0.97041 3.06128 -0.99997 -3.10849 1.08382 1.13805 -0.97047 -3.06134 -3.09007 1.08460 -1.00627 -0.00008 3.14153 3.14151 -0.00006 -3.14157 0.00000 0.00003 -3.14159 -3.14152 0.00005 0.00004 -3.14157 0.00002 3.14158 -3.14155 0.00001 3.14159 0.00000 0.00002 -3.14157 3.14156 -0.00004 0.00000 3.14159 -0.00043 -0.00004 -0.00028 0.00008 0.00055 -0.00003 0.00001 0.00055 -0.00003 0.00001 0.00013 -0.00017 -0.00003 0.00004 -0.00014 -0.00003 -0.00014 0.00004 0.00005 0.00003 0.00007 0.00024 -0.00015 0.00011 0.00001 0.00001 0.00011 -0.00015 -0.00008 0.00024 -0.00004 0.00015 0.00005 0.00006 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00052 0.00013 -0.00009 0.00030 -0.00019 -0.00009 0.00030 -0.00020 -0.00003 0.00006 -0.00003 0.00006 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00007 0.00006 0.00001 0.00003 -0.00002 -0.00001 0.00006 -0.00007 0.00001 0.00018 -0.00007 -0.00002 -0.00007 -0.00002 0.00000 0.00022 -0.00005 -0.00017 0.00008 0.00004 -0.00003 -0.00001 -0.00001 -0.00007 -0.00003 0.00004 0.00008 -0.00007 -0.00001 -0.00002 0.00008 -0.00034 0.00026 -0.00003 0.00007 -0.00005 -0.00009 -0.00004 0.00013 0.00004 0.00006 -0.00010 0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00005 0.00008 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00006 0.00004 -0.00013 -0.00004 -0.00005 0.00005 0.00012 0.00012 -0.00012 -0.00005 -0.00005 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-0.00053 0.00114 -0.00010 -0.00025 0.00019 -0.00009 -0.00098 -0.00025 -0.00010 0.00114 -0.00098 -0.00009 0.00019 -0.00077 -0.00055 0.00132 -0.00044 0.00066 -0.00021 -0.00100 0.00029 0.00071 0.00024 0.00032 -0.00056 -0.00040 -0.00001 0.00041 -0.00024 -0.00023 0.00003 0.00063 -0.00011 -0.00011 -0.00009 -0.00009 0.00009 0.00046 -0.00020 -0.00020 -0.00003 0.00001 0.00022 -0.00026 -0.00002 0.00000 0.00002 0.00022 -0.00024 -0.00001 -0.00041 0.00003 -0.00042 0.00024 0.00068 0.00024 0.00032 0.00155 0.00125 -0.00113 0.00009 -0.00020 -0.00100 -0.00191 -0.00050 -0.00047 -0.00138 0.00003 0.00042 -0.00001 0.00044 -0.00022 -0.00065 -0.00020 -0.00035 -0.00129 -0.00158 0.00109 0.00016 -0.00013 0.00055 0.00195 0.00105 0.00002 0.00142 0.00052 -0.00011 -0.00018 0.00043 0.00036 0.00016 0.00009 0.00057 0.00080 -0.00006 -0.00004 0.00019 -0.00067 -0.00004 0.00018 -0.00067 -0.00055 -0.00078 0.00007 0.00007 -0.00016 0.00070 0.00006 -0.00017 0.00069 0.00001 -0.00004 0.00008 0.00003 0.00003 0.00004 -0.00003 -0.00002 -0.00006 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00076 -0.00002 -0.00076 0.00017 0.00180 0.00011 -0.00003 0.00180 0.00011 -0.00003 0.00021 -0.00046 -0.00023 0.00018 -0.00050 -0.00024 -0.00050 0.00018 0.00016 0.00004 0.00005 0.00051 -0.00054 0.00026 0.00016 0.00016 0.00026 -0.00055 -0.00018 0.00052 -0.00013 0.00015 0.00006 0.00018 -0.00004 -0.00013 -0.00013 0.00000 -0.00011 -0.00011 -0.00004 -0.00130 0.00019 0.00012 0.00108 -0.00061 0.00013 0.00108 -0.00062 0.00082 -0.00006 -0.00026 -0.00003 -0.00027 -0.00027 -0.00022 -0.00016 0.00015 -0.00075 0.00079 0.00018 -0.00022 0.00015 -0.00017 0.00079 -0.00075 0.00018 0.00039 -0.00007 0.00018 -0.00008 0.00018 -0.00059 0.00059 -0.00008 -0.00051 0.00070 0.00006 -0.00028 0.00026 0.00005 -0.00084 -0.00028 0.00006 0.00070 -0.00084 0.00005 0.00026 -0.00018 -0.00079 0.00097 -0.00019 0.00049 -0.00029 -0.00059 -0.00004 0.00063 0.00016 0.00038 -0.00054 -0.00022 0.00005 0.00017 -0.00022 -0.00022 -0.00023 0.00063 0.00000 0.00000 -0.00005 -0.00004 -0.00013 0.00046 -0.00014 -0.00014 -0.00004 0.00001 0.00022 -0.00027 -0.00002 0.00000 0.00002 0.00025 -0.00028 -0.00001 -0.00251 -0.00197 -0.00249 -0.00237 -0.00183 -0.00235 0.00076 0.00192 0.00171 -0.00030 0.00086 0.00065 -0.00048 -0.00129 -0.00014 0.00005 -0.00076 0.00039 0.00252 0.00199 0.00251 0.00239 0.00186 0.00238 -0.00078 -0.00173 -0.00194 0.00027 -0.00068 -0.00088 0.00018 0.00133 0.00052 -0.00035 0.00081 0.00000 -0.00030 -0.00038 0.00071 0.00063 0.00020 0.00013 0.00171 0.00182 0.00116 0.00089 0.00099 0.00033 0.00115 0.00126 0.00060 -0.00170 -0.00181 -0.00115 -0.00113 -0.00124 -0.00058 -0.00087 -0.00098 -0.00032 0.00001 -0.00004 0.00009 0.00004 0.00003 0.00005 -0.00004 -0.00003 -0.00007 -0.00005 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00002 2.64026 2.76307 2.65679 2.76447 2.82273 2.79939 2.79043 2.82274 2.79941 2.79045 2.88824 2.16062 2.90146 2.08964 2.12788 2.90147 2.12789 2.08963 2.09154 2.08638 2.69862 2.67314 2.11964 2.08763 2.08163 2.08163 2.08762 2.11964 2.68682 2.65951 2.07232 2.67492 2.06420 2.66935 2.06545 2.09475 2.09475 2.07827 2.09370 2.09370 2.07872 2.06362 2.05604 1.95447 1.96139 1.93708 1.95444 1.96134 1.93703 1.93898 1.95121 1.88342 1.95125 1.88337 1.85085 1.92482 1.88787 1.94330 1.93305 1.90269 1.87163 1.92483 1.94328 1.88787 1.90269 1.93306 1.87164 1.90071 1.92170 1.90841 1.92170 1.90841 1.90282 2.16101 2.07537 2.04681 1.97870 1.89859 1.92783 1.88325 1.88372 1.88938 1.92784 1.89859 1.97868 1.88939 1.88371 1.88327 2.04519 2.13042 2.10758 2.14831 2.05845 2.07642 2.09154 2.09360 2.09805 2.06994 2.12974 2.08351 2.16331 2.01768 2.10219 1.94929 1.94930 1.82744 1.91135 1.91230 1.91230 1.94520 1.94521 1.83522 1.91210 1.91228 1.91227 3.14159 0.00003 1.07350 -1.07366 3.14151 0.00011 -3.14147 1.07101 -1.07118 3.14150 0.96933 -3.12072 -1.09198 -3.11954 -0.92641 1.10234 -0.99713 -3.11351 1.11745 3.07849 0.96210 -1.09012 -1.06754 3.12049 1.04908 1.13620 -0.95896 -3.03036 -0.96932 3.12075 1.09201 3.11967 0.92656 -1.10218 0.99714 -1.11743 3.11353 -3.07860 1.09002 -0.96221 -1.04913 -3.12055 1.06747 3.03043 0.95901 -1.13615 -1.09305 2.04846 1.09331 -2.04836 -3.14148 0.00003 1.00166 3.11027 -1.08269 3.09091 -1.08366 1.00656 -1.13696 0.97166 3.06188 -1.00167 -3.11030 1.08267 1.13692 -0.97170 -3.06192 -3.09094 1.08363 -1.00659 -0.00007 3.14149 -3.14158 -0.00002 -3.14153 0.00005 -0.00001 3.14157 -3.14159 0.00000 0.00003 -3.14156 0.00004 3.14159 -3.14154 0.00001 -3.14159 -0.00001 0.00000 3.14158 3.14155 -0.00002 0.00000 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000547 0.000107 0.008875 0.002297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.444175e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 11 12 13 13 14 14 15 15 17 17 17 18 18 18 12 17 16 18 5 6 10 5 7 11 9 19 8 20 21 8 22 23 24 25 12 13 26 27 28 29 30 31 14 15 32 16 33 16 34 35 36 37 38 39 40 1.3976 1.4622 1.4063 1.4628 1.4928 1.4813 1.4766 1.4928 1.4813 1.4767 1.5283 1.1436 1.5355 1.1057 1.1263 1.5355 1.1263 1.1057 1.1067 1.104 1.428 1.4143 1.122 1.1046 1.1015 1.1015 1.1046 1.122 1.4219 1.4071 1.0967 1.4154 1.0923 1.4125 1.093 1.1086 1.1086 1.0998 1.108 1.108 1.1 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 16 5 5 6 5 5 7 3 3 3 4 4 9 3 3 3 8 8 20 4 4 4 8 8 22 6 6 6 7 7 24 5 5 12 3 3 3 26 26 27 4 4 4 29 29 30 1 1 9 9 9 15 12 12 16 13 13 16 2 2 14 1 1 1 35 35 36 2 2 2 38 38 39 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 6 10 10 7 11 11 4 9 19 9 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 12 13 13 26 27 28 27 28 28 29 30 31 30 31 31 9 14 14 15 32 32 16 33 33 16 34 34 14 15 15 35 36 37 36 37 37 38 39 40 39 40 40 118.3113 117.7917 111.9757 112.3171 111.0212 111.9734 112.3144 111.0193 111.0489 111.7995 107.9266 111.8006 107.9244 106.0618 110.2968 108.1761 111.3346 110.7987 108.9711 107.2258 110.2973 111.3331 108.1764 108.9707 110.7989 107.2268 108.8802 110.1098 109.3336 110.1096 109.3335 109.0572 123.7829 118.9144 117.3027 113.3311 108.778 110.4729 107.8878 107.9263 108.3017 110.4733 108.7781 113.3298 108.3022 107.9258 107.8886 117.1909 122.1095 120.6996 123.1005 117.9124 118.9872 119.8704 119.9562 120.1734 118.5898 122.0031 119.4072 123.9613 115.6017 120.437 111.6991 111.6989 104.7179 109.4764 109.5667 109.5665 111.4544 111.4551 105.1579 109.5288 109.5735 109.5731 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 12 12 12 18 18 16 16 16 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 7 7 7 11 11 11 5 5 5 11 11 11 5 5 5 7 7 7 3 3 4 4 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 13 13 5 5 12 12 1 1 9 9 9 9 32 32 12 12 33 33 13 13 34 1 1 1 1 1 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 12 12 17 17 17 16 16 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 14 35 36 37 14 15 38 39 40 4 9 19 4 9 19 8 20 21 8 20 21 26 27 28 26 27 28 3 9 19 3 9 19 8 22 23 8 22 23 29 30 31 29 30 31 12 13 12 13 12 13 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 1 14 1 14 15 32 15 32 16 33 16 33 16 34 16 34 2 15 2 15 2 14 2 180.0022 0.0008 61.4941 -61.5006 179.9969 0.0063 -179.9941 61.3495 -61.3585 179.9956 55.6821 -178.6914 -62.423 -178.601 -52.9745 63.2938 -57.175 -178.5009 63.9274 176.4013 55.0754 -62.4964 -61.138 178.8648 60.1159 65.0968 -54.9004 -173.6494 -55.6823 178.6918 62.4242 178.6073 52.9814 -63.2863 57.1768 -63.9244 178.5034 -176.4062 62.4926 -55.0796 -60.1208 -178.8708 61.1318 173.6509 54.9009 -65.0965 -62.6103 117.3897 62.6015 -117.3986 -180.0054 -0.0055 57.2927 178.1015 -62.1 177.0453 -62.1458 57.6527 -65.2087 55.6001 175.3987 -57.2943 -178.1033 62.0983 65.2052 -55.6037 -175.4021 -177.0478 62.1433 -57.6551 -0.0048 179.9966 -180.0047 -0.0033 -179.9985 0.0001 0.0015 180.0 -179.996 0.0029 0.0026 -179.9985 0.0012 179.9992 -179.9973 0.0006 -180.0002 0.0002 0.0009 180.0013 179.9983 -0.0021 0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:10,11,18,17,8,15,13,6,7,14,16,9,12,5,3,4,2,1/E:(1,2)(8,9)(15,16)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:40OONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s5;s3;s4;s1s9;s9;s12;s13;s2s14s15;s1;s2;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.890854 0.000000 2.926222 6.366916 0.000000 2.926404 6.366944 2.506893 0.000000 2.837955 5.688825 1.513545 1.513548 0.000000 4.019139 7.840752 1.497591 2.920514 2.504577 0.000000 4.019269 7.840775 2.920513 1.497591 2.504580 2.507734 0.000000 3.968883 8.271333 2.463424 2.463428 2.903659 1.532398 1.532399 0.000000 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AuxInfo=1/0/N:10,11,18,17,8,15,13,6,7,14,16,9,12,5,3,4,2,1/E:(1,2)(8,9)(15,16)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:40OONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s5;s3;s4;s1s9;s9;s12;s13;s2s14s15;s1;s2;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.955933 0.000000 3.079929 6.520226 0.000000 3.079720 6.520322 2.461188 0.000000 2.916572 5.784717 1.492771 1.492776 0.000000 4.281253 7.965681 1.481316 2.888460 2.465285 0.000000 4.281108 7.965760 2.888426 1.481326 2.465265 2.498301 0.000000 4.380859 8.529560 2.475904 2.475925 2.906392 1.535507 1.535514 0.000000 2.411720 4.259791 2.501685 2.501705 1.528281 3.825491 3.825495 4.326327 0.000000 3.787917 6.289985 1.476648 3.783969 2.466362 2.438047 4.273748 3.795589 2.900858 0.000000 3.787676 6.290225 3.783950 1.476654 2.466332 4.273747 2.438033 3.795598 2.900899 4.931703 0.000000 1.397568 3.771028 3.176711 3.176665 2.608053 4.569506 4.569474 4.919641 1.428022 3.572439 3.572426 0.000000 3.690873 3.677453 3.561696 3.561781 2.534954 4.798274 4.798323 5.440052 1.414294 3.553285 3.553423 2.427398 0.000000 2.467293 2.491002 4.494212 4.494231 3.903440 5.931980 5.931998 6.341062 2.476757 4.604461 4.604571 1.421897 2.802885 0.000000 4.236204 2.385255 4.776530 4.776622 3.856004 6.107724 6.107788 6.752117 2.480654 4.590782 4.590966 2.839168 1.407081 2.454400 0.000000 3.748192 1.406312 5.146652 5.146728 4.382741 6.580499 6.580556 7.127113 2.855892 5.029482 5.029673 2.455588 2.424266 1.415425 1.412465 0.000000 1.462161 5.188364 4.410735 4.410513 4.378327 5.540606 5.540442 5.543824 3.750704 4.988851 4.988582 2.455481 4.882879 2.848014 5.118934 4.263392 0.000000 5.202295 1.462805 7.276565 7.276689 6.670663 8.742527 8.742637 9.219895 5.159289 7.104753 7.105078 4.303039 4.880338 2.881562 3.725168 2.456796 5.014725 0.000000 4.018617 6.140269 2.141746 2.141722 1.143596 2.728130 2.728076 3.314412 2.147221 2.738689 2.738553 3.491137 2.532318 4.620966 3.939250 4.790766 5.478822 7.204371 0.000000 4.747424 8.560227 2.106820 3.887770 3.408059 1.105694 3.472682 2.187709 4.606280 2.626003 5.318676 5.176702 5.597872 6.492764 6.832442 7.210716 5.847521 9.252539 3.726000 0.000000 5.134611 8.302940 2.162590 3.318655 2.782325 1.126291 2.774989 2.179623 4.182510 2.743187 4.496865 5.183248 4.878911 6.490230 6.242226 6.933194 6.476821 9.225228 2.557141 1.796851 0.000000 5.134454 8.302967 3.318567 2.162585 2.782253 2.774957 1.126296 2.179629 4.182460 4.496837 2.743114 5.183175 4.878904 6.490202 6.242234 6.933199 6.476649 9.225288 2.557019 3.794238 2.574525 0.000000 4.747234 8.560384 3.887752 2.106832 3.408050 3.472680 1.105691 2.187715 4.606308 5.318679 2.626019 5.176686 5.597963 6.492826 6.832562 7.210835 5.847291 9.252753 3.725935 4.337730 3.794251 1.796864 0.000000 5.468452 9.608389 3.435204 3.435223 3.908774 2.179711 2.179715 1.106711 5.378444 4.609279 4.609274 6.024110 6.417998 7.444978 7.764022 8.203428 6.581495 10.322296 4.123747 2.544491 2.484356 2.484381 2.544480 0.000000 3.928165 8.497734 2.737258 2.737265 3.288494 2.167760 2.167766 1.104042 4.486665 4.082654 4.082689 4.754616 5.762155 6.155342 6.967128 7.124104 4.885979 9.022321 3.984659 2.502434 3.093849 3.093857 2.502456 1.800449 0.000000 4.696623 6.568702 2.179803 4.176096 2.790033 2.790639 4.546103 4.218661 3.287056 1.121951 5.165542 4.255035 3.551947 5.197727 4.633927 5.351186 5.970421 7.553842 2.579927 3.081187 2.622159 4.488623 5.644100 4.901712 4.745010 0.000000 4.335459 7.103613 2.109668 4.568416 3.412342 2.632338 4.857616 4.043394 3.911107 1.104586 5.841379 4.368251 4.626113 5.369136 5.583101 5.899382 5.359434 7.799864 3.734227 2.334347 3.035866 5.137315 5.864140 4.720822 4.214987 1.800054 0.000000 3.393294 5.327135 2.128728 4.099845 2.729595 3.397152 4.899280 4.596268 2.537528 1.101466 5.080775 2.958271 3.076422 3.755379 3.856070 4.137490 4.474315 6.095664 3.136257 3.614068 3.773575 5.204038 5.890638 5.513273 4.736950 1.797982 1.788142 0.000000 3.393064 5.327436 4.099876 2.128739 2.729601 4.899316 3.397151 4.596303 2.537610 5.080810 1.101465 2.958294 3.076601 3.755546 3.856306 4.137745 4.474050 6.096064 3.136156 5.890671 5.204102 3.773510 3.614086 5.513291 4.737012 5.380439 6.039653 4.988384 0.000000 4.335219 7.103921 4.568421 2.109674 3.412325 4.857626 2.632320 4.043419 3.911167 5.841394 1.104585 4.368270 4.626262 5.369296 5.583315 5.899624 5.359145 7.800293 3.734085 5.864156 5.137332 3.035784 2.334359 4.720821 4.215059 6.134582 6.671467 6.039634 1.788146 0.000000 4.696383 6.568922 4.175977 2.179794 2.789926 4.546010 2.790597 4.218610 3.287034 5.165455 1.121954 4.254982 3.552036 5.197800 4.634080 5.351345 5.970160 7.554147 2.579683 5.644008 4.488557 2.622041 3.081200 4.901652 4.744991 5.155136 6.134490 5.380329 1.797978 1.800064 0.000000 4.564994 4.546671 3.743221 3.743342 2.691970 4.746037 4.746112 5.449707 2.157574 3.679474 3.679641 3.417483 1.096695 3.899580 2.162931 3.416647 5.853725 5.845784 2.199097 5.600176 4.571434 4.571454 5.600296 6.314713 5.968786 3.354294 4.770825 3.452570 3.452760 4.770993 3.354422 0.000000 2.720564 2.759001 5.232048 5.232047 4.787559 6.646487 6.646494 6.970718 3.463799 5.365919 5.366011 2.183113 3.895182 1.092297 3.443397 2.179610 2.496189 2.552757 5.605945 7.114647 7.315007 7.314972 7.114695 8.075860 6.630153 6.072814 5.997577 4.490237 4.490378 5.997727 6.072876 4.991876 0.000000 5.329212 2.576292 5.664661 5.664779 4.726908 6.930982 6.931068 7.631600 3.474124 5.352034 5.352257 3.932114 2.191954 3.439255 1.093009 2.169289 6.183324 4.035745 4.603328 7.664884 6.932369 6.932401 7.665036 8.599980 7.932225 5.211334 6.340168 4.643797 4.644063 6.340425 5.211539 2.518019 4.338690 0.000000 2.136686 4.953417 5.213915 4.767348 4.906102 6.351965 5.985242 6.222786 4.126346 5.851768 5.031206 2.791162 5.111776 2.842763 5.169646 4.187822 1.108565 4.637798 5.957721 6.772087 7.234102 6.904307 6.164918 7.260681 5.594348 6.757446 6.333859 5.292998 4.356993 5.295082 6.027276 6.120650 2.301898 6.185591 0.000000 2.136683 4.953541 4.767460 5.213687 4.906094 5.985270 6.351744 6.222637 4.126393 5.031400 5.851574 2.791203 5.111876 2.842839 5.169778 4.187939 1.108564 4.637838 5.957769 6.164962 6.904392 7.233904 6.771803 7.260528 5.594139 6.027494 5.295244 4.357230 5.292856 6.333635 6.757272 6.120743 2.301946 6.185736 1.810337 0.000000 2.040711 6.287263 4.590642 4.590319 4.758835 5.491229 5.490973 5.313077 4.452048 5.318645 5.318214 3.323235 5.711191 3.919713 6.102049 5.331479 1.099775 6.088211 5.899300 5.684610 6.521543 6.521302 5.684221 6.264717 4.485354 6.362362 5.534278 4.984488 4.984062 5.533771 6.361960 6.605552 3.590102 7.182573 1.804171 1.804169 0.000000 4.967800 2.133797 7.053733 7.362851 6.671473 8.527843 8.789076 9.083508 5.211317 6.779727 7.409156 4.227258 5.110526 2.870923 4.097380 2.783946 4.639053 1.107995 7.290884 8.915812 9.082511 9.335575 9.345951 10.184967 8.815355 7.322107 7.345313 5.728629 6.469232 8.126228 7.934012 6.115152 2.352541 4.534872 4.431981 4.045465 5.673293 0.000000 4.967829 2.133805 7.362899 7.054024 6.671633 8.789156 8.528142 9.083703 5.211452 7.408996 6.780224 4.227338 5.110666 2.870973 4.097491 2.784020 4.638985 1.107995 7.291036 9.345928 9.335710 9.082768 8.916219 10.185169 8.815542 7.933890 8.125962 6.468972 5.729180 7.345925 7.322595 6.115314 2.352504 4.534981 4.045364 4.431895 5.673205 1.809992 0.000000 6.301392 2.047287 8.295906 8.296058 7.664779 9.764821 9.764956 10.276440 6.140518 8.047511 8.047888 5.370766 5.706752 3.954294 4.432254 3.332642 6.088962 1.100033 8.123402 10.277037 10.200358 10.200444 10.277292 11.375367 10.106655 8.425938 8.741230 7.019345 7.019795 8.741725 8.426303 6.593955 3.646857 4.503197 5.672939 5.672978 7.151159 1.803990 1.803987 0.000000 0.7705455 0.2445813 0.2359791 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= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58414 LenC2= 10646 LenP2D= 34381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.98D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.198255683118 -805.295976386006 -0.097720702888 -805.475566626118 -0.179590240112 -805.479637413227 -0.004070787109 -805.494250557996 -0.014613144769 -805.495269679681 -0.001019121686 -805.495327714169 -0.000058034487 -805.495338663942 -0.000010949774 -805.495415523901 -0.000076859958 -805.495415581396 -0.000000057496 -805.495415850125 -0.000000268728 -805.495415924590 -0.000000074465 -805.495415936077 -0.000000011487 -805.495415936344 -0.000000000267 -805.495415936421 -0.000000000077 -805.495415936444 -0.000000000023 -805.495415936 16 8.019962024171e+02 -4.724326057783e+03 1.693711443816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.91298962e-01 7.16023088e-01 7.25890419e-04 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008953161 0.010421312 0.000012196 -0.013863723 -0.004264538 -0.000003578 0.009224683 -0.015872848 -0.001693947 0.009221360 -0.015871982 0.001652756 0.001291635 0.019678420 0.000024584 -0.008011532 0.012918326 -0.002467573 -0.008011587 0.012914387 0.002499575 0.001671730 0.005832265 0.000004739 0.005166797 -0.007274228 -0.000012199 -0.009069239 0.017449686 0.003701371 -0.009069611 0.017458563 -0.003658303 0.005678663 -0.012239799 -0.000012015 0.000468753 -0.007223861 -0.000006189 0.002905488 0.000028341 -0.000000832 0.002316350 0.000633229 0.000001308 -0.000164439 -0.015264421 -0.000016761 0.016404433 -0.001433804 -0.000002280 -0.006568488 -0.011634236 -0.000013344 0.000586114 -0.000659213 0.000001051 -0.001188122 -0.002270357 0.001919938 0.001245550 -0.006708190 0.001471075 0.001246733 -0.006704148 -0.001486499 -0.001188207 -0.002266578 -0.001925523 0.003418632 -0.002115147 -0.000002537 0.000027558 -0.005162020 -0.000005983 0.005009509 -0.010597005 0.001669295 0.002907432 0.000947278 -0.001419996 0.000418929 -0.001603970 0.000298517 0.000418171 -0.001601676 -0.000300981 0.002907325 0.000943722 0.001422577 0.005009543 -0.010594753 -0.001697109 0.002922954 -0.001907442 -0.000002988 -0.004014532 0.007633881 0.000008664 -0.004786001 -0.003485669 -0.000003768 -0.006842347 0.004758095 0.005928826 -0.006843042 0.004769810 -0.005917861 -0.004137171 0.007480577 0.000008028 -0.000625407 0.007914347 -0.005526893 -0.000625836 0.007903518 0.005544692 -0.004412220 0.007070128 0.000007966 0.019678420 0.006404144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -805.505747352938 -805.506102239949 -0.000354887011 -805.506090236429 0.000012003520 -805.506106757147 -0.000016520718 -805.505747541972 0.000359215175 -805.505747590013 -0.000000048040 -805.505747951493 -0.000000361480 -805.505748182317 -0.000000230824 -805.505748201017 -0.000000018699 -805.505748201789 -0.000000000773 -805.505748201984 -0.000000000195 -805.505748202008 -0.000000000024 -805.505748202014 -0.000000000006 -805.505748202 13 8.015084874065e+02 -4.699422134906e+03 1.681395918362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790026 -18.780313 -13.972779 -13.972778 -9.961849 -9.961368 -9.951032 -9.944767 -9.944280 -9.905116 -9.905115 -9.901326 -9.899380 -9.898099 -9.894417 -9.894412 -9.890677 -9.878632 -0.965224 -0.960020 -0.852377 -0.796617 -0.769356 -0.704802 -0.682171 -0.673239 -0.647516 -0.632319 -0.610387 -0.608663 -0.556561 -0.543183 -0.541078 -0.519270 -0.486767 -0.473155 -0.448759 -0.435769 -0.425814 -0.417887 -0.411712 -0.405614 -0.403968 -0.396690 -0.389709 -0.378269 -0.377792 -0.365578 -0.362175 -0.356159 -0.341250 -0.335838 -0.334285 -0.324962 -0.323893 -0.312725 -0.305011 -0.293400 -0.286604 -0.283059 -0.275184 -0.273341 -0.262615 -0.248801 -0.204072 -0.176464 -0.148404 -0.145127 -0.025507 -0.020710 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166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13235 0.85929 0.94976 0.90582 1.17367 0.94704 1.30328 0.35684 0.12309 0.46495 1.13233 0.85935 0.94530 0.90335 0.99778 1.11698 1.31365 0.20938 0.30313 0.48171 1.15942 0.83080 0.83313 0.77226 0.91102 1.20720 0.88649 0.06964 0.36024 0.04586 1.15942 0.83080 0.83314 0.77228 0.91101 1.20722 0.88645 0.06964 0.36027 0.04580 1.17443 0.81392 0.72931 0.67309 0.86962 0.88758 0.79528 0.05844 0.14578 -0.00981 1.17435 0.81417 0.73275 0.61484 0.78907 0.91827 0.91782 0.06082 0.19733 0.16429 1.17435 0.81417 0.73275 0.61485 0.78907 0.91819 0.91790 0.06083 0.19709 0.16452 1.17427 0.81418 0.72564 0.61605 0.90474 0.91228 0.85308 0.16288 0.17461 0.04319 1.17429 0.81389 0.74384 0.43112 0.89519 0.89778 0.82173 -0.16452 -0.26169 0.27244 1.17428 0.81429 0.73310 0.69744 0.93661 0.91043 0.83258 0.20970 0.20326 0.13004 1.17428 0.81429 0.73310 0.69744 0.93662 0.91022 0.83277 0.20971 0.20309 0.13019 1.17445 0.81366 0.76777 0.40056 0.90498 0.81685 0.80354 0.01202 -0.08506 0.18704 1.17440 0.81400 0.75312 0.53959 0.92661 0.93181 0.75252 0.12198 0.15154 0.24569 1.17421 0.81402 0.73492 0.55700 0.90232 0.92114 0.84685 0.11040 0.13569 0.33907 1.17430 0.81411 0.74266 0.55497 0.91838 0.91619 0.80884 0.06879 0.13511 0.25889 1.17448 0.81391 0.77464 0.34081 0.75610 0.96371 0.80390 -0.04418 -0.09957 0.19827 1.17434 0.81430 0.74808 0.68661 0.92148 0.75657 0.95913 0.19535 0.10475 0.18140 1.17435 0.81432 0.74801 0.68641 0.88897 0.78410 0.96249 0.18650 0.10694 0.18650 0.50691 0.33851 0.51723 0.26168 0.50936 0.32785 0.50935 0.32787 0.51723 0.26168 0.51263 0.30378 0.51030 0.26461 0.50846 0.31166 0.51387 0.26902 0.51299 0.23767 0.51299 0.23767 0.51387 0.26902 0.50845 0.31167 0.51621 0.24337 0.51542 0.23353 0.51184 0.23906 0.51193 0.27576 0.51193 0.27576 0.51277 0.23674 0.51194 0.26990 0.51194 0.26990 0.51301 0.24042 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.216091 -0.262970 -0.076057 -0.076036 -0.137633 -0.383727 -0.383722 -0.380914 0.375938 -0.641733 -0.641727 0.204177 -0.411259 -0.535608 -0.392227 0.317927 -0.542022 -0.538579 0.154587 0.221090 0.162788 0.162779 0.221093 0.183592 0.225082 0.179884 0.217108 0.249341 0.249340 0.217107 0.179879 0.240421 0.251059 0.249102 0.212312 0.212312 0.250491 0.218165 0.218162 0.246569 0.00000 -4.87793277e-01 7.03408646e-01 7.43699949e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2398 1.7879 0.0019 2.1757 -96.5662 -100.7082 -108.7884 -13.1959 -0.0142 0.0101 5.4547 1.3128 -6.7675 -13.1959 -0.0142 0.0101 -58.7641 17.0007 0.0168 -21.9921 41.5757 0.0446 4.1327 3.1318 0.0175 -0.0302 -4342.2847 -978.7300 -927.7591 -126.0090 -0.0632 38.1402 0.0988 0.0923 -0.2129 -989.0051 -955.3713 -362.5240 -0.0446 0.0344 11.1326 0 -805.5057482 3.539E-9 1.366E-4 4.0554488,0.9760203,-5.0314691,-9.8108404,-0.0105282,0.0075324 C01 [X(C14H22N2O2)] -0.4877933 0.7034086 0.0007437 @ -0.000041903 -0.000253365 -0.000002681 0.000344121 0.000009277 0.000000057 -0.000033497 0.000092560 -0.000458329 -0.000030552 0.000089413 0.000456486 -0.000160477 -0.000281756 0.000000967 0.000117003 -0.000308941 0.000062947 0.000116701 -0.000310221 -0.000064854 -0.000303034 0.000028916 0.000001049 0.000229920 0.000300637 0.000003343 0.000321987 -0.000266268 0.000036654 0.000323138 -0.000267831 -0.000037499 -0.000108219 0.000096118 0.000001381 0.000176360 -0.000181676 -0.000001893 0.000046909 0.000324866 0.000000228 -0.000093082 -0.000084959 -0.000000610 -0.000363430 -0.000207854 0.000000334 -0.000267273 -0.000057365 -0.000000892 -0.000030245 0.000114441 -0.000000156 -0.000043190 0.000166465 0.000000687 0.000028630 0.000082426 0.000004893 -0.000076818 0.000126030 -0.000042053 -0.000075978 0.000126391 0.000042901 0.000028401 0.000082836 -0.000004011 0.000049787 0.000040871 0.000000277 0.000041026 0.000039967 -0.000000084 -0.000053542 0.000146067 -0.000016863 -0.000027130 0.000078157 -0.000109297 -0.000003019 0.000054915 -0.000034771 -0.000003195 0.000054948 0.000034959 -0.000027232 0.000078253 0.000109130 -0.000053407 0.000146720 0.000017764 -0.000065689 0.000001956 0.000000242 0.000047075 0.000077931 -0.000000216 -0.000066752 0.000028055 0.000000083 0.000040980 -0.000026012 0.000020876 0.000041161 -0.000025173 -0.000020956 0.000015811 -0.000027767 -0.000000091 -0.000025812 -0.000041061 -0.000017111 -0.000026117 -0.000040951 0.000017104 0.000010582 -0.000007015 0.000000002 228.16199999999986 AuxInfo=1/0/N:10,11,18,17,8,15,13,6,7,14,16,9,12,5,3,4,2,1/E:(1,2)(8,9)(15,16)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:40OONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s5;s3;s4;s1s9;s9;s12;s13;s2s14s15;s1;s2;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000288748 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:10,11,18,17,8,15,13,6,7,14,16,9,12,5,3,4,2,1/E:(1,2)(8,9)(15,16)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:40OONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s5;s3;s4;s1s9;s9;s12;s13;s2s14s15;s1;s2;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12726.inp" -scrdir="/scratch/" chk=000288748-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 000288748 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000459 0.000145 0.011278 0.003179 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.404979e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1411.0119574658 224 520 224 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:10,11,18,17,8,15,13,6,7,14,16,9,12,5,3,4,2,1/E:(1,2)(8,9)(15,16)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:40OONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s5;s3;s4;s1s9;s9;s12;s13;s2s14s15;s1;s2;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.955933 0.000000 3.079929 6.520226 0.000000 3.079720 6.520322 2.461188 0.000000 2.916571 5.784717 1.492770 1.492776 0.000000 4.281252 7.965681 1.481316 2.888460 2.465284 0.000000 4.281107 7.965760 2.888426 1.481325 2.465265 2.498301 0.000000 4.380859 8.529560 2.475904 2.475925 2.906392 1.535507 1.535515 0.000000 2.411720 4.259791 2.501684 2.501706 1.528281 3.825491 3.825494 4.326327 0.000000 3.787917 6.289985 1.476648 3.783969 2.466361 2.438048 4.273749 3.795589 2.900858 0.000000 3.787676 6.290226 3.783950 1.476655 2.466333 4.273747 2.438033 3.795599 2.900900 4.931703 0.000000 1.397568 3.771028 3.176711 3.176666 2.608054 4.569506 4.569475 4.919641 1.428022 3.572439 3.572426 0.000000 3.690873 3.677453 3.561695 3.561781 2.534954 4.798274 4.798323 5.440052 1.414293 3.553285 3.553423 2.427398 0.000000 2.467293 2.491002 4.494211 4.494231 3.903440 5.931980 5.931997 6.341062 2.476757 4.604460 4.604571 1.421896 2.802885 0.000000 4.236205 2.385255 4.776529 4.776623 3.856004 6.107725 6.107788 6.752118 2.480654 4.590782 4.590967 2.839169 1.407081 2.454400 0.000000 3.748192 1.406313 5.146652 5.146728 4.382741 6.580499 6.580556 7.127113 2.855892 5.029481 5.029673 2.455588 2.424266 1.415425 1.412466 0.000000 1.462161 5.188364 4.410735 4.410514 4.378327 5.540607 5.540442 5.543824 3.750705 4.988851 4.988582 2.455482 4.882880 2.848015 5.118935 4.263392 0.000000 5.202296 1.462805 7.276565 7.276690 6.670664 8.742527 8.742637 9.219896 5.159289 7.104753 7.105079 4.303039 4.880339 2.881563 3.725169 2.456797 5.014725 0.000000 4.018616 6.140269 2.141746 2.141722 1.143596 2.728130 2.728076 3.314412 2.147221 2.738689 2.738553 3.491137 2.532318 4.620966 3.939250 4.790766 5.478822 7.204372 0.000000 4.747424 8.560227 2.106821 3.887770 3.408059 1.105694 3.472682 2.187709 4.606281 2.626004 5.318676 5.176703 5.597872 6.492764 6.832443 7.210716 5.847522 9.252540 3.726000 0.000000 5.134611 8.302940 2.162590 3.318654 2.782324 1.126291 2.774990 2.179623 4.182509 2.743187 4.496865 5.183248 4.878911 6.490230 6.242226 6.933194 6.476822 9.225228 2.557140 1.796851 0.000000 5.134454 8.302967 3.318567 2.162584 2.782253 2.774958 1.126297 2.179629 4.182460 4.496837 2.743114 5.183176 4.878903 6.490201 6.242234 6.933199 6.476650 9.225289 2.557019 3.794239 2.574526 0.000000 4.747234 8.560384 3.887753 2.106831 3.408050 3.472680 1.105691 2.187716 4.606309 5.318680 2.626019 5.176687 5.597963 6.492826 6.832563 7.210835 5.847292 9.252754 3.725935 4.337731 3.794251 1.796864 0.000000 5.468452 9.608389 3.435205 3.435223 3.908774 2.179711 2.179716 1.106711 5.378444 4.609279 4.609274 6.024111 6.417998 7.444978 7.764023 8.203428 6.581496 10.322297 4.123748 2.544491 2.484357 2.484382 2.544480 0.000000 3.928165 8.497734 2.737258 2.737265 3.288493 2.167759 2.167766 1.104041 4.486665 4.082653 4.082689 4.754616 5.762154 6.155341 6.967128 7.124104 4.885980 9.022321 3.984659 2.502433 3.093848 3.093857 2.502456 1.800449 0.000000 4.696623 6.568702 2.179802 4.176096 2.790032 2.790638 4.546103 4.218660 3.287055 1.121951 5.165542 4.255035 3.551947 5.197726 4.633927 5.351185 5.970421 7.553842 2.579927 3.081186 2.622159 4.488622 5.644100 4.901712 4.745009 0.000000 4.335459 7.103612 2.109668 4.568416 3.412342 2.632338 4.857617 4.043394 3.911106 1.104586 5.841379 4.368251 4.626112 5.369135 5.583101 5.899381 5.359434 7.799864 3.734226 2.334348 3.035866 5.137316 5.864140 4.720823 4.214987 1.800053 0.000000 3.393294 5.327135 2.128728 4.099846 2.729595 3.397153 4.899281 4.596268 2.537528 1.101466 5.080775 2.958272 3.076422 3.755379 3.856071 4.137490 4.474315 6.095664 3.136257 3.614068 3.773576 5.204038 5.890639 5.513273 4.736950 1.797982 1.788142 0.000000 3.393064 5.327436 4.099876 2.128739 2.729601 4.899316 3.397150 4.596303 2.537610 5.080810 1.101465 2.958294 3.076601 3.755545 3.856307 4.137745 4.474050 6.096064 3.136156 5.890671 5.204102 3.773510 3.614086 5.513291 4.737012 5.380438 6.039652 4.988384 0.000000 4.335218 7.103920 4.568421 2.109673 3.412325 4.857626 2.632319 4.043419 3.911167 5.841394 1.104584 4.368270 4.626261 5.369295 5.583315 5.899623 5.359146 7.800293 3.734085 5.864156 5.137332 3.035784 2.334359 4.720821 4.215059 6.134580 6.671466 6.039635 1.788146 0.000000 4.696382 6.568922 4.175977 2.179794 2.789927 4.546010 2.790596 4.218610 3.287034 5.165456 1.121954 4.254982 3.552036 5.197799 4.634080 5.351345 5.970160 7.554147 2.579684 5.644008 4.488557 2.622041 3.081201 4.901653 4.744991 5.155136 6.134490 5.380329 1.797978 1.800063 0.000000 4.564993 4.546670 3.743220 3.743342 2.691971 4.746037 4.746112 5.449708 2.157573 3.679474 3.679641 3.417483 1.096695 3.899579 2.162930 3.416646 5.853725 5.845784 2.199098 5.600177 4.571434 4.571453 5.600296 6.314713 5.968786 3.354294 4.770825 3.452570 3.452760 4.770992 3.354422 0.000000 2.720563 2.759001 5.232048 5.232047 4.787559 6.646487 6.646494 6.970718 3.463799 5.365918 5.366011 2.183112 3.895182 1.092298 3.443398 2.179611 2.496189 2.552758 5.605945 7.114647 7.315006 7.314972 7.114695 8.075860 6.630152 6.072813 5.997576 4.490237 4.490378 5.997727 6.072876 4.991876 0.000000 5.329212 2.576292 5.664661 5.664780 4.726909 6.930982 6.931068 7.631600 3.474124 5.352034 5.352257 3.932115 2.191955 3.439255 1.093008 2.169289 6.183325 4.035746 4.603328 7.664884 6.932369 6.932400 7.665036 8.599981 7.932225 5.211334 6.340168 4.643797 4.644063 6.340425 5.211539 2.518019 4.338690 0.000000 2.136686 4.953417 5.213915 4.767349 4.906102 6.351965 5.985242 6.222786 4.126346 5.851768 5.031206 2.791162 5.111777 2.842764 5.169647 4.187822 1.108565 4.637798 5.957722 6.772088 7.234102 6.904307 6.164919 7.260681 5.594349 6.757446 6.333859 5.292998 4.356993 5.295082 6.027276 6.120650 2.301898 6.185591 0.000000 2.136683 4.953541 4.767460 5.213688 4.906093 5.985270 6.351744 6.222637 4.126393 5.031400 5.851574 2.791203 5.111875 2.842839 5.169778 4.187939 1.108564 4.637839 5.957769 6.164963 6.904391 7.233904 6.771803 7.260528 5.594139 6.027494 5.295244 4.357230 5.292856 6.333635 6.757272 6.120743 2.301946 6.185736 1.810336 0.000000 2.040711 6.287263 4.590642 4.590319 4.758834 5.491229 5.490972 5.313077 4.452048 5.318645 5.318215 3.323234 5.711190 3.919713 6.102050 5.331478 1.099775 6.088211 5.899300 5.684611 6.521543 6.521302 5.684221 6.264717 4.485354 6.362361 5.534277 4.984488 4.984061 5.533771 6.361960 6.605551 3.590101 7.182573 1.804171 1.804168 0.000000 4.967801 2.133797 7.053733 7.362852 6.671473 8.527843 8.789075 9.083509 5.211317 6.779727 7.409156 4.227258 5.110526 2.870924 4.097380 2.783947 4.639053 1.107995 7.290884 8.915812 9.082511 9.335574 9.345951 10.184967 8.815355 7.322107 7.345313 5.728629 6.469232 8.126228 7.934012 6.115152 2.352541 4.534873 4.431981 4.045465 5.673293 0.000000 4.967829 2.133806 7.362898 7.054024 6.671633 8.789156 8.528141 9.083703 5.211452 7.408995 6.780224 4.227338 5.110665 2.870973 4.097491 2.784020 4.638985 1.107995 7.291036 9.345928 9.335709 9.082768 8.916219 10.185169 8.815542 7.933889 8.125961 6.468971 5.729180 7.345925 7.322595 6.115313 2.352504 4.534981 4.045364 4.431894 5.673204 1.809991 0.000000 6.301392 2.047287 8.295905 8.296058 7.664779 9.764821 9.764956 10.276440 6.140518 8.047510 8.047887 5.370765 5.706752 3.954295 4.432254 3.332642 6.088962 1.100032 8.123402 10.277037 10.200358 10.200443 10.277293 11.375367 10.106655 8.425938 8.741229 7.019345 7.019795 8.741724 8.426302 6.593955 3.646857 4.503196 5.672939 5.672978 7.151159 1.803991 1.803986 0.000000 C14H22N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:10,11,18,17,8,15,13,6,7,14,16,9,12,5,3,4,2,1/E:(1,2)(8,9)(15,16)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:40OONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s5;s3;s4;s1s9;s9;s12;s13;s2s14s15;s1;s2;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7705454 0.2445813 0.2359791 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58414 LenC2= 10646 LenP2D= 34381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.98D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.221214512178 -805.309482495036 -0.088267982858 -805.486005283739 -0.176522788703 -805.492647473045 -0.006642189307 -805.504818382021 -0.012170908976 -805.506074255537 -0.001255873515 -805.506119349457 -0.000045093920 -805.506130984416 -0.000011634960 -805.505760584205 0.000370400211 -805.505760846883 -0.000000262678 -805.505760962233 -0.000000115350 -805.505761147036 -0.000000184803 -805.505761157797 -0.000000010761 -805.505761158357 -0.000000000559 -805.505761158649 -0.000000000292 -805.505761158662 -0.000000000014 -805.505761159 16 8.015084480255e+02 -4.699421958604e+03 1.681395791954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239470. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.30D+02 1.06D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.31D+02 2.86D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 4.59D-01 6.26D-02. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.64D-04 1.10D-03. 66 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.58D-08 9.03D-06. 4 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 8.78D-13 9.60D-08. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 6.28D-16 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 552 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.585 3.909 167.143 0.000 -0.010 132.279 362.792 16.768 327.835 -0.004 -0.042 200.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3361.400S 2018-04-14T06:45:33.000+02:00 -18.79003 -18.78031 -13.97278 -13.97278 -9.96185 -9.96137 -9.95103 -9.94477 -9.94428 -9.90512 -9.90512 -9.90133 -9.89938 -9.89810 -9.89442 -9.89441 -9.89068 -9.87863 -0.96522 -0.96002 -0.85238 -0.79662 -0.76936 -0.70480 -0.68217 -0.67324 -0.64752 -0.63232 -0.61039 -0.60866 -0.55656 -0.54318 -0.54108 -0.51927 -0.48677 -0.47316 -0.44876 -0.43577 -0.42581 -0.41789 -0.41171 -0.40561 -0.40397 -0.39669 -0.38971 -0.37827 -0.37779 -0.36558 -0.36218 -0.35616 -0.34125 -0.33584 -0.33428 -0.32496 -0.32389 -0.31273 -0.30501 -0.29340 -0.28661 -0.28306 -0.27518 -0.27334 -0.26261 -0.24880 -0.20407 -0.17647 -0.14841 -0.14513 -0.02551 -0.02072 0.04443 0.04949 0.08613 0.09029 0.09344 0.09870 0.09904 0.10437 0.10832 0.12275 0.13045 0.13091 0.13200 0.14455 0.15154 0.15725 0.16194 0.16324 0.17031 0.17354 0.17726 0.17770 0.18317 0.18322 0.18672 0.19052 0.19372 0.19493 0.20151 0.20924 0.21033 0.21299 0.22882 0.22923 0.23697 0.24798 0.24962 0.25899 0.25994 0.26711 0.27506 0.27576 0.28635 0.28707 0.29721 0.29873 0.30968 0.31910 0.33444 0.33552 0.34703 0.35358 0.36207 0.36662 0.37234 0.37264 0.38192 0.40008 0.40304 0.40685 0.41101 0.41123 0.42714 0.42880 0.44285 0.44640 0.46196 0.47071 0.47434 0.48856 0.49612 0.50403 0.53031 0.53064 0.54239 0.56866 0.58337 0.59915 0.61101 0.63114 0.63493 0.65590 0.67761 0.69282 0.72116 0.75219 0.77970 0.78704 0.80816 0.80937 0.82990 0.84430 0.86270 0.87119 0.90098 0.90156 0.92255 0.93054 0.94901 0.97103 0.97187 0.98649 1.00881 1.02324 1.02567 1.03996 1.04493 1.04834 1.06145 1.06291 1.07564 1.07840 1.09586 1.11495 1.12381 1.12641 1.14477 1.15737 1.17227 1.18632 1.20238 1.21027 1.23461 1.23471 1.23864 1.25289 1.30343 1.30536 1.39359 1.40783 1.46804 1.51917 1.58512 1.69532 1.77439 1.85521 22.33760 22.51087 22.52378 22.52980 22.57375 22.58985 22.59102 22.61331 22.63257 22.67648 22.70557 22.70915 22.73145 22.80803 31.57635 31.58274 41.54997 41.59664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.216076 -0.262970 -0.075989 -0.075965 -0.137728 -0.383744 -0.383741 -0.380906 0.375931 -0.641732 -0.641731 0.204131 -0.411203 -0.535694 -0.392186 0.317889 -0.542003 -0.538572 0.154562 0.221099 0.162790 0.162780 0.221102 0.183585 0.225089 0.179884 0.217108 0.249341 0.249341 0.217108 0.179879 0.240444 0.251088 0.249097 0.212303 0.212304 0.250487 0.218166 0.218162 0.246568 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C C C C C C C -0.216076 -0.262970 -0.075989 -0.075965 0.016834 0.000144 0.000141 0.027768 0.375931 0.004601 0.004598 0.204131 -0.170759 -0.284606 -0.143089 0.317889 0.133091 0.144325 0.00000 -5.03127504e-01 6.92515734e-01 -3.02231356e-04 2.26584609e+02 3.90917751e+00 1.67143163e+02 -2.94758006e-04 -1.00935853e-02 1.32279316e+02 -0.0002 0.0005 0.0009 3.7399 7.6128 9.7453 36.6929 50.0730 52.5395 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.6719 50.0629 52.4537 80.6103 113.6064 117.7339 131.4861 165.8817 172.0693 182.1441 191.4971 224.6816 235.1662 240.1384 246.2662 277.4918 294.4702 309.3127 335.2267 357.0868 387.5089 436.3359 438.5804 445.5805 446.6266 497.5362 513.6345 527.3035 552.0494 576.1622 626.3074 697.5864 727.7530 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