Gaussian 09 GINC-KIMIK2027 CBGUSER 000236004 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.17059999999992 0 1 AuxInfo=1/0/N:16,17,14,11,12,15,10,7,8,6,13,5,9,4,2,3,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:37OC3C3C3CC3CC3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s4;s5;s6s8;s9;s7;s1;s9;s13;s12;s15;s5;s5;s7;s7;s6;s8;s10;s11;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13130.inp" -scrdir="/scratch/" chk=000236004.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 000236004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 3 13 3 5 6 4 7 8 9 18 19 10 22 12 20 21 10 23 11 14 24 25 26 27 16 28 15 29 30 31 32 17 33 34 35 36 37 1.3992 1.4647 1.4078 1.5021 1.4023 1.4086 1.5023 1.4014 1.5139 1.1095 1.1132 1.3968 1.0893 1.5017 1.1185 1.1112 1.3975 1.0897 1.4953 1.3353 1.0893 1.0971 1.0981 1.1037 1.3313 1.0926 1.4966 1.1052 1.1047 1.0768 1.0782 1.3299 1.0952 1.0801 1.0794 1.0814 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 1 1 2 3 3 7 2 2 2 9 9 18 2 2 10 4 4 4 12 12 20 4 4 10 5 5 11 6 6 8 9 9 9 25 25 26 7 7 16 1 1 1 15 15 29 9 9 31 13 13 17 12 12 34 15 15 36 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 5 6 6 2 4 4 7 8 8 9 18 19 18 19 19 10 22 22 12 20 21 20 21 21 10 23 23 11 14 14 8 24 24 25 26 27 26 27 27 16 28 28 15 29 30 29 30 30 31 32 32 17 33 33 34 35 35 36 37 37 113.4984 121.3288 118.1256 120.5329 118.7159 118.9103 122.1892 120.7987 118.1235 121.0775 110.5153 110.2629 110.4674 110.9079 109.0011 105.5725 120.4573 119.5187 120.0209 112.6231 109.8063 109.2261 108.0769 111.3158 105.5398 120.4684 119.5222 120.0081 115.3374 121.7994 122.8566 120.6253 119.701 119.6723 112.1301 110.9262 111.9765 107.4184 107.1236 106.9875 123.5523 114.5296 121.9085 103.7383 108.4163 108.8482 112.8626 112.8906 109.7727 123.9757 123.2852 112.7387 123.1587 113.9368 122.9045 123.082 124.1103 112.8075 122.9345 124.2157 112.8497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 3 3 3 5 5 6 6 3 3 3 6 6 6 3 3 5 5 1 1 2 2 3 3 3 8 8 8 3 3 7 7 2 2 18 18 19 19 2 2 22 22 4 4 20 20 21 21 4 4 23 23 5 5 5 14 14 14 5 5 11 11 7 7 28 28 1 1 29 29 30 30 13 13 33 33 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 15 15 15 15 3 3 13 13 13 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 15 15 17 17 17 17 2 4 15 29 30 1 4 1 4 9 18 19 9 18 19 10 22 10 22 7 8 7 8 12 20 21 12 20 21 10 23 10 23 11 14 11 14 11 14 8 24 8 24 16 28 16 28 16 28 6 24 6 24 25 26 27 25 26 27 31 32 31 32 34 35 34 35 17 33 17 33 17 33 36 37 36 37 94.9669 -89.8605 177.9227 -61.8813 57.4867 -3.1284 -178.1346 175.5786 0.5723 98.2288 -138.7937 -22.483 -80.4472 42.5303 158.841 0.3979 -178.9581 179.1155 -0.2405 3.6836 -176.1128 178.6805 -1.1159 -132.8879 -12.3985 102.8897 46.9024 167.3919 -77.3199 0.6984 -179.7072 -179.0974 0.497 -76.307 104.5963 161.0916 -18.0051 45.2751 -133.8215 -0.8029 179.6291 178.5498 -1.0182 -140.7122 40.4006 97.8099 -81.0773 -17.6497 163.4631 0.238 179.8061 -179.3544 0.2137 143.417 -96.4852 22.9617 -37.497 82.6009 -157.9522 -0.6398 179.6225 -179.6679 0.5944 -178.5341 1.3242 0.2734 -179.8684 -179.9483 0.078 62.9201 -117.0537 -62.2877 117.7385 -179.9831 0.0088 -0.0117 179.9802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51138 LenC2= 9302 LenP2D= 30203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.45D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00160 0.00206 0.00254 0.00286 0.00480 0.00755 0.01346 0.01439 0.01580 0.01696 0.01745 0.01885 0.02008 0.02041 0.02102 0.02130 0.02142 0.02215 0.02297 0.02922 0.02970 0.03016 0.03054 0.03213 0.03668 0.04858 0.05153 0.06223 0.06470 0.06687 0.07119 0.07381 0.07445 0.10078 0.10185 0.11983 0.13319 0.13587 0.13887 0.14387 0.14564 0.15747 0.15954 0.15984 0.15992 0.16001 0.16001 0.16003 0.16009 0.16026 0.16069 0.16123 0.16329 0.19205 0.21848 0.22009 0.22088 0.22204 0.22956 0.23455 0.24016 0.24676 0.24911 0.25049 0.25530 0.27126 0.29693 0.31165 0.31714 0.31883 0.32137 0.32444 0.32491 0.32628 0.32741 0.33138 0.33233 0.33341 0.33492 0.33972 0.34063 0.34083 0.34513 0.34822 0.34891 0.34918 0.34956 0.35867 0.35981 0.36040 0.36137 0.36331 0.36828 0.37648 0.41975 0.42037 0.44672 0.45705 0.46003 0.46952 0.47417 0.58722 0.59316 0.60119 RFO step: Lambda=-1.02945443D-08. 1 2 3 0.00130331 0.00000129 0.00000000 0.00000076 0.00000001 0.00000001 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 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 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 2.70017 2.81787 2.68529 2.89184 2.67798 2.68813 2.89043 2.67625 2.88642 2.09423 2.09271 2.66676 2.07226 2.86535 2.09376 2.09633 2.66876 2.07169 2.86814 2.56984 2.07064 2.08489 2.09326 2.09155 2.56403 2.08033 2.84341 2.09470 2.09986 2.07299 2.07173 2.56132 2.07624 2.07060 2.07416 2.06989 2.07345 1.98701 2.11183 2.06033 2.11101 2.07361 2.07592 2.13232 2.10745 2.06042 2.11531 1.99091 1.90911 1.88275 1.89803 1.90795 1.87149 2.10860 2.07221 2.10232 1.98559 1.88055 1.92101 1.91184 1.89850 1.86239 2.10823 2.07399 2.10092 2.02488 2.12134 2.13679 2.09633 2.09394 2.09288 1.95087 1.93078 1.93450 1.89231 1.89236 1.86004 2.18409 2.01551 2.08350 1.87956 1.91788 1.89304 1.94553 1.93637 1.89090 2.12358 2.12289 2.03668 2.16707 2.01299 2.10299 2.12300 2.12167 2.03850 2.12092 2.12446 2.03781 1.62695 -1.56879 3.04094 -1.11999 0.94413 -0.04729 -3.13289 3.09977 0.01417 2.34082 -1.81253 0.21761 -0.80640 1.32343 -2.92961 -0.00053 -3.13022 -3.13665 0.01684 0.03829 -3.10153 3.12382 -0.01599 -2.47683 -0.35372 1.67074 0.66293 2.78604 -1.47268 0.00422 3.13575 -3.13559 -0.00406 -1.08788 2.07350 3.05939 -0.06242 1.02135 -2.10046 -0.01081 3.13916 3.11868 -0.01454 -2.18335 0.97247 1.99419 -1.13316 -0.03538 3.12045 0.00890 -3.14107 -3.12248 0.01074 -3.12689 -1.01630 1.04306 -0.00528 2.10531 -2.11851 -0.01601 3.11669 -3.13654 -0.00384 -3.11415 0.02298 0.01270 -3.13336 2.25608 -0.90262 0.15112 -3.00758 -1.95790 1.16658 3.10355 -0.03490 -0.02011 3.12464 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00006 -0.00001 0.00006 0.00001 0.00003 -0.00001 -0.00001 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 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0.00027 0.00023 -0.00002 -0.00002 0.00002 0.00001 -0.00051 -0.00052 -0.00052 -0.00041 -0.00041 -0.00042 0.00007 0.00017 -0.00003 0.00006 -0.00005 -0.00004 0.00000 0.00000 0.00059 0.00060 0.00053 0.00053 0.00069 0.00070 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00005 0.00001 0.00003 0.00006 -0.00005 0.00000 -0.00002 0.00000 0.00003 0.00002 0.00000 -0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00006 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00005 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-0.00030 -0.00030 -0.00030 -0.00031 -0.00031 0.00005 0.00007 0.00007 0.00008 0.00000 -0.00007 0.00002 -0.00006 0.00019 0.00027 0.00014 0.00021 0.00030 0.00038 0.00007 -0.00001 -0.00001 -0.00009 2.70008 2.81777 2.68526 2.89191 2.67799 2.68817 2.89043 2.67624 2.88649 2.09422 2.09272 2.66675 2.07226 2.86537 2.09375 2.09632 2.66877 2.07169 2.86811 2.56983 2.07065 2.08489 2.09326 2.09154 2.56404 2.08032 2.84343 2.09471 2.09988 2.07299 2.07172 2.56134 2.07623 2.07061 2.07416 2.06988 2.07346 1.98705 2.11178 2.06037 2.11103 2.07369 2.07587 2.13229 2.10745 2.06042 2.11532 1.99086 1.90912 1.88271 1.89806 1.90797 1.87155 2.10858 2.07219 2.10235 1.98558 1.88056 1.92102 1.91185 1.89849 1.86238 2.10824 2.07398 2.10092 2.02487 2.12129 2.13685 2.09633 2.09395 2.09288 1.95091 1.93078 1.93451 1.89228 1.89235 1.86004 2.18408 2.01551 2.08351 1.87971 1.91789 1.89308 1.94545 1.93632 1.89085 2.12356 2.12289 2.03670 2.16702 2.01309 2.10295 2.12300 2.12166 2.03852 2.12093 2.12443 2.03782 1.62654 -1.56913 3.03899 -1.12194 0.94214 -0.04705 -3.13273 3.09997 0.01429 2.34089 -1.81246 0.21773 -0.80629 1.32354 -2.92945 -0.00065 -3.13029 -3.13682 0.01673 0.03822 -3.10162 3.12383 -0.01600 -2.47662 -0.35350 1.67095 0.66316 2.78628 -1.47245 0.00412 3.13573 -3.13571 -0.00410 -1.08829 2.07310 3.05899 -0.06280 1.02087 -2.10093 -0.01079 3.13917 3.11865 -0.01457 -2.18302 0.97280 1.99452 -1.13286 -0.03504 3.12077 0.00900 -3.14096 -3.12245 0.01077 -3.12718 -1.01661 1.04276 -0.00558 2.10500 -2.11882 -0.01596 3.11676 -3.13648 -0.00376 -3.11415 0.02291 0.01271 -3.13342 2.25627 -0.90235 0.15126 -3.00736 -1.95760 1.16696 3.10361 -0.03491 -0.02012 3.12454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.007580 0.001303 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.090379e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 3 13 3 5 6 4 7 8 9 18 19 10 22 12 20 21 10 23 11 14 24 25 26 27 16 28 15 29 30 31 32 17 33 34 35 36 37 1.4289 1.4912 1.421 1.5303 1.4171 1.4225 1.5296 1.4162 1.5274 1.1082 1.1074 1.4112 1.0966 1.5163 1.108 1.1093 1.4122 1.0963 1.5178 1.3599 1.0957 1.1033 1.1077 1.1068 1.3568 1.1009 1.5047 1.1085 1.1112 1.097 1.0963 1.3554 1.0987 1.0957 1.0976 1.0953 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 1 1 2 3 3 7 2 2 2 9 9 18 2 2 10 4 4 4 12 12 20 4 4 10 5 5 11 6 6 8 9 9 9 25 25 26 7 7 16 1 1 1 15 15 29 9 9 31 13 13 17 12 12 34 15 15 36 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 5 6 6 2 4 4 7 8 8 9 18 19 18 19 19 10 22 22 12 20 21 20 21 21 10 23 23 11 14 14 8 24 24 25 26 27 26 27 27 16 28 28 15 29 30 29 30 30 31 32 32 17 33 33 34 35 35 36 37 37 113.8472 120.9991 118.0484 120.9517 118.8093 118.9414 122.1732 120.7482 118.0531 121.1986 114.071 109.3841 107.8735 108.7493 109.3176 107.2284 120.8136 118.7286 120.4542 113.7659 107.7473 110.0659 109.5406 108.7759 106.7072 120.7927 118.8308 120.374 116.0172 121.5436 122.429 120.111 119.9741 119.9132 111.7766 110.6253 110.8388 108.4215 108.4245 106.5724 125.1391 115.4805 119.3755 107.6908 109.8862 108.4631 111.4709 110.9457 108.3409 121.6723 121.6329 116.693 124.164 115.336 120.4926 121.6389 121.563 116.7976 121.5195 121.7224 116.7578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 3 3 3 5 5 6 6 3 3 3 6 6 6 3 3 5 5 1 1 2 2 3 3 3 8 8 8 3 3 7 7 2 2 18 18 19 19 2 2 22 22 4 4 20 20 21 21 4 4 23 23 5 5 5 14 14 14 5 5 11 11 7 7 28 28 1 1 29 29 30 30 13 13 33 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 15 15 15 3 3 13 13 13 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 15 15 17 17 17 2 4 15 29 30 1 4 1 4 9 18 19 9 18 19 10 22 10 22 7 8 7 8 12 20 21 12 20 21 10 23 10 23 11 14 11 14 11 14 8 24 8 24 16 28 16 28 16 28 6 24 6 24 25 26 27 25 26 27 31 32 31 32 34 35 34 35 17 33 17 33 17 33 36 37 36 93.2176 -89.8851 174.2329 -64.1704 54.0948 -2.7092 -179.5013 177.604 0.8119 134.1191 -103.8504 12.4684 -46.2033 75.8272 -167.854 -0.0302 -179.3482 -179.7171 0.9649 2.1939 -177.7044 178.9819 -0.9164 -141.9119 -20.2665 95.7263 37.9832 159.6285 -84.3786 0.2418 179.6653 -179.656 -0.2325 -62.331 118.8026 175.2901 -3.5762 58.519 -120.3474 -0.6192 179.8608 178.687 -0.833 -125.097 55.7186 114.2589 -64.9255 -2.0272 178.7884 0.51 -179.9698 -178.9047 0.6156 -179.1577 -58.2299 59.7627 -0.3023 120.6255 -121.3819 -0.9175 178.573 -179.7105 -0.2201 -178.4276 1.3166 0.7275 -179.5283 129.2638 -51.7162 8.6586 -172.3214 -112.1796 66.8404 177.8201 -1.9995 -1.152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 AuxInfo=1/0/N:16,17,14,11,12,15,10,7,8,6,13,5,9,4,2,3,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:37OC3C3C3CC3CC3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s4;s5;s6s8;s9;s7;s1;s9;s13;s12;s15;s5;s5;s7;s7;s6;s8;s10;s11;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415046 0.000000 1.399194 1.407792 0.000000 2.418172 2.465529 1.408608 0.000000 2.862449 1.502116 2.537176 3.842383 0.000000 3.684461 1.402325 2.410326 2.819624 2.522531 0.000000 2.856117 3.837996 2.531383 1.502252 5.066084 4.321725 0.000000 3.685985 2.819573 2.410168 1.401353 4.321506 2.427492 2.528622 0.000000 3.592790 2.478324 3.404082 4.616078 1.513882 3.230546 5.783817 5.039761 0.000000 4.171498 2.429655 2.774249 2.429574 3.807324 1.396770 3.811971 1.397495 4.472116 0.000000 3.308810 3.176309 3.541726 4.683089 2.542655 4.137464 5.549173 5.369183 1.495261 5.141317 0.000000 4.070417 4.844729 3.676201 2.499454 6.135410 5.087484 1.501661 2.991120 6.606712 4.322944 6.237331 0.000000 1.464713 3.269458 2.395292 3.227162 3.505925 4.507603 3.407478 4.473529 4.545590 4.989622 4.431562 4.824945 0.000000 4.897284 3.406024 4.539413 5.638676 2.491030 3.713229 6.908363 5.806174 1.335285 4.977843 2.487017 7.632686 5.824090 0.000000 2.329456 4.490535 3.625382 4.438436 4.435795 5.819686 4.310002 5.777596 5.187878 6.353961 4.726232 5.567882 1.496596 6.495708 0.000000 5.243169 6.094910 4.909179 3.668940 7.409924 6.262316 2.497408 3.989150 7.932786 5.356407 7.549823 1.331262 5.800450 8.956426 6.458794 0.000000 3.612021 5.638581 4.826718 5.571238 5.484317 6.943544 5.323114 6.885938 6.311343 7.475863 5.908195 6.598358 2.487136 7.578793 1.329936 7.343063 0.000000 3.805033 2.154489 3.356881 4.556771 1.109531 2.728220 5.858261 4.826940 2.172959 4.083866 3.471599 6.971135 4.186412 2.637244 5.180214 8.209567 6.082844 0.000000 2.455719 2.159859 2.664226 4.063296 1.113201 3.417021 5.050565 4.829628 2.151382 4.572357 2.695108 6.254059 2.779597 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3.232071 3.729447 7.510053 4.213217 1.783676 0.000000 2.400384 4.038576 2.630482 2.144825 5.041962 4.822220 1.107969 3.426712 6.174229 4.586214 6.099734 2.156506 3.020155 7.437745 3.591774 3.223439 4.946764 5.648230 4.701345 0.000000 3.376854 4.409141 3.128992 2.175883 5.617729 4.874082 1.109329 3.048843 6.881159 4.330108 7.084511 2.147672 3.487209 7.999889 4.370824 2.655209 5.631952 5.972826 5.526483 1.779015 0.000000 4.617412 2.169024 3.425463 3.941720 2.753767 1.096593 5.471119 3.442877 2.799215 2.182355 3.501011 6.237932 5.381256 3.188800 6.728573 7.284872 7.496741 2.998709 3.796964 5.894155 5.953642 0.000000 4.620322 3.941864 3.426637 2.169076 5.472138 3.441914 2.759216 1.096290 6.253216 2.182199 6.326918 2.697185 5.350390 7.206331 6.614480 3.255252 7.848784 5.936095 5.902946 3.777888 3.117161 4.352242 0.000000 5.332410 3.449565 3.904230 3.448931 4.740621 2.176507 4.742468 2.176803 5.090364 1.095738 5.372235 5.024857 6.121367 5.679117 7.545333 5.754571 8.581274 5.067913 5.569824 5.551416 5.149366 2.514478 2.513031 0.000000 5.485138 4.161362 5.125206 6.092922 3.534239 4.391595 7.297301 6.226454 2.182484 5.475714 1.103277 7.945440 6.613788 2.659176 7.318271 9.257310 7.853970 4.329564 3.834521 7.149080 8.137018 4.074225 7.161082 5.977471 0.000000 4.083039 3.526015 4.109494 5.213972 2.847137 4.290244 6.199552 5.737317 2.171410 5.350376 1.107705 6.972295 5.230962 3.249539 5.729611 8.324655 6.282686 3.821609 2.646050 5.837655 7.036610 4.383636 6.712306 6.123780 1.793492 0.000000 4.190061 2.856862 3.620848 4.407551 2.861488 3.080690 5.598742 4.536017 2.173422 3.962675 1.106800 6.174212 5.482133 3.255392 6.340151 7.475209 7.132637 3.872128 3.205234 5.540103 6.482268 3.142575 5.441897 4.583393 1.792791 1.775218 0.000000 4.412621 4.987882 3.942398 2.858798 6.281633 5.155152 2.224227 3.188014 7.012153 4.397509 6.574854 1.100861 5.412374 8.260316 6.129572 2.125623 7.480075 7.059427 6.237680 2.601944 3.112210 6.158943 2.958215 5.010433 7.433801 6.528127 5.670159 0.000000 2.139321 3.156457 2.754956 3.791423 3.064352 4.371279 4.299728 4.840577 4.555801 5.079163 5.374783 5.800827 1.108465 5.391460 2.171107 6.785645 2.677983 2.912340 2.638428 4.005391 4.261847 5.028676 5.742293 6.096798 6.418605 5.192092 5.480462 6.238442 0.000000 2.123156 3.698490 2.657683 3.027590 4.253929 4.722144 2.964967 4.224963 5.740368 4.937787 6.297079 4.461365 1.111198 6.740851 2.166612 5.266343 3.210182 4.334516 3.899098 2.725340 2.666207 5.632482 4.879226 5.950328 7.394630 6.103514 6.107812 5.110294 1.799618 0.000000 5.638013 3.870086 5.188899 6.344687 2.759673 4.040509 7.729531 6.416363 2.149245 5.415124 3.530730 8.824206 6.019311 1.096981 6.971538 9.999056 7.160023 2.368517 3.522122 7.762092 8.136961 3.378410 7.456974 5.876983 3.754777 4.182257 4.189696 8.764803 5.244012 6.698465 0.000000 6.299771 4.538101 5.843056 6.940672 3.531252 4.593250 8.325053 6.943513 2.148275 5.901184 2.770690 9.216918 7.024634 1.096312 7.872356 10.465014 8.156965 3.693116 4.162144 8.302500 8.937570 3.861542 7.947018 6.275289 2.443106 3.539828 3.549445 8.932872 6.451816 7.781117 1.867013 0.000000 2.674184 5.091253 4.013244 4.579968 5.216010 6.382632 4.116934 5.988944 6.451285 6.761114 6.608650 5.307333 2.210443 7.588723 1.098701 6.203544 2.134369 5.573496 4.357556 3.175389 4.209354 7.256041 6.633140 7.844671 7.654188 5.985856 6.570481 5.671648 3.122109 2.622816 7.767992 8.502138 0.000000 6.354904 6.987066 5.887126 4.565225 8.385408 6.980291 3.547450 4.607685 9.253228 5.924159 8.958844 2.145068 6.977807 10.437412 7.645957 1.095717 8.980119 9.004039 8.389065 4.143800 3.748190 7.986157 3.856955 6.288570 9.822460 8.963370 8.037556 2.471780 7.829727 6.340336 10.819699 11.162024 7.124443 0.000000 5.665642 6.466354 5.279488 3.994028 7.828719 6.588077 2.820681 4.240323 8.933818 5.622711 8.929061 2.145871 5.920809 10.065284 6.629321 1.097599 7.897018 8.259638 7.813689 3.524574 2.463861 7.638293 3.621486 6.111141 9.900273 8.930261 8.135067 3.113975 6.725220 5.083702 10.276589 10.919600 6.234915 1.868083 0.000000 4.439305 6.477061 5.779756 6.652473 6.064751 7.851496 6.440128 7.993213 7.223620 8.518042 7.635368 7.736095 3.526295 8.088812 2.142228 8.603506 1.095338 6.104519 5.107150 5.595464 6.386053 8.524127 8.755903 9.597015 8.581526 6.940078 7.928579 8.118157 3.770338 4.136381 8.076866 8.985245 2.485642 9.560437 8.517859 0.000000 3.927899 5.422857 5.018143 6.055118 4.866042 6.731287 6.214908 7.240427 6.105223 7.532416 6.841092 7.669223 2.794979 6.793976 2.145907 8.594237 1.097225 4.638729 4.081390 5.604062 6.108076 7.279445 8.102173 8.562472 7.785920 6.356689 7.206480 8.096442 2.485241 3.495253 6.598824 7.759243 3.119870 9.625459 8.469785 1.867042 0.000000 0.4886735 0.3235846 0.2158817 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51138 LenC2= 9187 LenP2D= 29631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.65D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -695.530449634751 -695.654937708475 -0.124488073725 -695.849591140708 -0.194653432233 -695.859914265894 -0.010323125186 -695.872483346058 -0.012569080164 -695.873140681215 -0.000657335157 -695.873160738002 -0.000020056787 -695.873169326464 -0.000008588462 -695.873180936119 -0.000011609655 -695.873181146064 -0.000000209945 -695.873181197630 -0.000000051566 -695.873181336567 -0.000000138937 -695.873181347761 -0.000000011194 -695.873181348115 -0.000000000354 -695.873181348138 -0.000000000023 -695.873181348137 0.000000000001 -695.873181348 16 6.930490093493e+02 -3.941380825816e+03 1.390530775709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27762238e-01 3.01486416e-01 5.44406111e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002104459 0.003476881 -0.006873302 0.002137835 0.002065255 0.004180512 0.002071840 -0.009524123 -0.002802698 -0.002452498 0.002658328 0.001334340 -0.011985169 0.007956175 0.011805392 -0.003707250 -0.004489960 0.001769727 -0.003769990 0.015885180 0.001543918 0.006793204 -0.002265758 0.000306901 0.003956012 0.011091625 0.006214889 0.003181614 -0.011128393 0.002136632 0.008660307 0.007060729 -0.011373950 -0.014931650 -0.002201474 0.004509115 -0.000376687 -0.002382955 -0.005528672 -0.011009243 -0.016137446 -0.002310287 0.001780697 -0.010038171 -0.004537622 0.023588305 0.000753821 -0.006081673 -0.004928983 0.023544802 0.005649713 0.001332608 -0.002224472 -0.003301571 0.001146531 -0.003983304 -0.002664357 0.000168041 -0.006215726 0.002354887 0.003125853 -0.000179598 -0.003275236 -0.003596939 -0.002773517 0.001003837 0.004477956 -0.000445202 -0.000628938 0.001388308 -0.004277277 0.000860579 -0.001951079 -0.002978312 -0.004423017 -0.004265211 0.004713565 -0.000255281 -0.000994293 -0.000092946 0.001166455 0.000742971 -0.002001738 -0.005218581 0.000073431 0.001434864 0.004948686 0.001078096 0.001637316 0.004164214 -0.000876564 -0.005185910 0.014639721 -0.003059172 -0.000556301 -0.014268396 -0.000600622 0.001716597 -0.000908531 0.004473726 -0.004942479 -0.010837972 0.000423147 0.006929505 0.012303951 -0.003179269 0.007150159 -0.007987800 0.003188595 -0.004049742 0.012384415 0.023588305 0.006666015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -695.889768651278 -695.889776849317 -0.000008198039 -695.889776642026 0.000000207290 -695.889776893980 -0.000000251953 -695.889776897634 -0.000000003655 -695.889776898203 -0.000000000569 -695.889776898341 -0.000000000138 -695.889776898335 0.000000000005 -695.889776898 8 6.921478700534e+02 -3.885343667027e+03 1.363062104367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.774571 -9.956289 -9.951269 -9.915779 -9.914169 -9.913057 -9.910491 -9.907186 -9.905725 -9.902879 -9.901448 -9.899600 -9.899086 -9.897463 -9.892018 -9.881509 -9.880285 -0.947745 -0.778888 -0.738192 -0.722472 -0.718409 -0.679473 -0.670401 -0.628576 -0.613810 -0.608107 -0.602511 -0.530717 -0.528152 -0.511653 -0.494689 -0.466665 -0.461598 -0.440236 -0.425048 -0.423579 -0.406324 -0.402971 -0.395404 -0.392495 -0.382431 -0.378521 -0.366761 -0.361215 -0.347066 -0.344683 -0.331613 -0.326925 -0.318205 -0.316483 -0.307838 -0.305711 -0.297448 -0.291775 -0.282574 -0.244910 -0.230717 -0.220437 -0.214006 -0.209649 -0.207591 -0.043914 -0.036008 -0.034702 -0.019083 -0.010996 0.060404 0.081345 0.089718 0.100620 0.103099 0.107908 0.117271 0.122092 0.125377 0.126670 0.133584 0.139997 0.142862 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57.403553 57.410636 57.393976 57.404115 57.396993 57.405432 57.393428 57.397416 57.385230 57.393894 57.383718 105.841365 6.921478700534D+02 PT9643.900S 2017-12-16T18:37:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.311285 0.398239 -0.078920 0.366823 -0.723917 -0.394828 -0.607040 -0.382525 0.563581 -0.247424 -0.841323 -0.026439 -0.327527 -0.753075 -0.086798 -0.625846 -0.567281 0.224240 0.216482 0.244390 0.218055 0.243844 0.253154 0.226240 0.223821 0.230236 0.277487 0.242047 0.222576 0.230118 0.222065 0.225293 0.254725 0.218645 0.224589 0.227074 0.220501 0.00000 -9.91306 -9.91049 -9.90719 -9.90572 -9.90288 -9.90145 -9.89960 -9.89909 -9.89746 -9.89202 -9.88151 -9.88028 -0.94775 -0.77889 -0.73819 -0.72247 -0.71841 -0.67947 -0.67040 -0.62858 -0.61381 -0.60811 -0.60251 -0.53072 -0.52815 -0.51165 -0.49469 -0.46666 -0.46160 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77457 -9.95629 -9.95127 -9.91578 -9.91417 -9.91306 -9.91049 -9.90719 -9.90572 -9.90288 -9.90145 -9.89960 -9.89909 -9.89746 -9.89202 -9.88151 -9.88028 -0.94775 -0.77889 -0.73819 -0.72247 -0.71841 -0.67947 -0.67040 -0.62858 -0.61381 -0.60811 -0.60251 -0.53072 -0.52815 -0.51165 -0.49469 -0.46666 -0.46160 -0.44024 -0.42505 -0.42358 -0.40632 -0.40297 -0.39540 -0.39249 -0.38243 -0.37852 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H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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0.83124 0.13358 0.05624 0.20718 1.17439 0.81388 0.75268 0.42362 0.89783 0.91270 0.77240 -0.16984 -0.16904 0.23284 1.17422 0.81412 0.71822 0.74560 0.85980 0.92827 0.90782 0.12106 0.23174 0.18173 1.17437 0.81401 0.74976 0.56740 0.93139 0.92149 0.76402 0.10081 0.12227 0.24406 1.17421 0.81417 0.72209 0.69967 0.88851 0.90357 0.90546 0.13720 0.18894 0.15359 1.17438 0.81400 0.74981 0.57377 0.94233 0.90962 0.76458 0.17030 0.04700 0.23689 1.17452 0.81405 0.76248 0.34501 0.85069 0.79819 0.88196 -0.00843 0.05725 -0.24669 1.17440 0.81412 0.75292 0.53315 0.91574 0.93559 0.75956 -0.03067 0.13958 0.24871 1.17420 0.81430 0.72283 0.74322 0.93197 0.92510 0.87152 0.24165 0.23666 0.15102 1.17451 0.81409 0.76175 0.45258 0.91725 0.75283 0.89197 -0.03103 0.20880 0.09488 1.17443 0.81410 0.74655 0.66810 0.96936 0.85538 0.76189 0.18144 0.06703 0.09069 1.17441 0.81423 0.74626 0.63437 0.86964 0.82994 0.92410 0.20538 0.26264 0.30526 1.17449 0.81417 0.76581 0.43628 0.86055 0.87900 0.83582 0.12572 0.00024 0.15828 1.17445 0.81429 0.75397 0.59430 0.92896 0.77127 0.90959 0.12264 0.28935 0.24297 1.17447 0.81430 0.75835 0.57744 0.84684 0.92939 0.82722 0.18016 0.21359 0.23633 0.51047 0.27073 0.50611 0.24990 0.50538 0.25290 0.50947 0.27701 0.51393 0.23462 0.51378 0.23838 0.51619 0.25943 0.51097 0.26727 0.50719 0.26709 0.50686 0.25134 0.51436 0.25293 0.51456 0.27343 0.51288 0.27585 0.51403 0.26541 0.51351 0.26640 0.51278 0.25161 0.51285 0.27167 0.51290 0.26885 0.51246 0.26589 0.51233 0.26846 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.288040 0.363239 -0.101668 0.358535 -0.682587 -0.389590 -0.587405 -0.382667 0.570972 -0.243101 -0.812475 -0.037605 -0.328964 -0.766229 -0.050363 -0.601793 -0.558080 0.218800 0.243986 0.241720 0.213519 0.251458 0.247843 0.224383 0.221761 0.225719 0.241792 0.232710 0.212014 0.211264 0.220560 0.220093 0.235610 0.215481 0.218244 0.221653 0.219209 0.00000 1.31959534e-01 2.11174507e-01 4.78680036e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3354 0.5368 1.2167 1.3715 -100.9292 -97.4836 -101.2568 -0.7308 -1.4793 3.7534 -1.0393 2.4063 -1.3670 -0.7308 -1.4793 3.7534 37.1125 -11.1457 18.2624 -6.6645 -18.3500 11.9880 -4.0151 -9.0338 13.2412 -3.5846 -4037.6696 -2386.0109 -628.9732 -194.4027 40.8139 -283.5714 -266.3461 33.3349 -253.6980 -1106.4183 -723.8115 -565.0307 -31.8403 5.8839 -68.6774 0 -695.8897769 6.4E-9 9.491E-6 -0.7726926,1.7889956,-1.0163029,-0.5433499,-1.0998427,2.7905952 C01 [X(C16H20O1)] 0.1319595 0.2111745 0.47868 @ 0.000012401 -0.000017288 0.000023221 0.000032142 -0.000002137 -0.000000127 -0.000041905 0.000021257 -0.000006307 0.000020855 -0.000008575 -0.000001879 -0.000012990 0.000015630 0.000017286 0.000010671 -0.000012910 0.000003515 -0.000001979 -0.000002319 -0.000002335 0.000002651 0.000008316 -0.000007532 -0.000012755 -0.000015747 -0.000024231 -0.000008662 0.000000517 -0.000002312 0.000003100 0.000002687 0.000009884 0.000000361 0.000002532 0.000002266 -0.000008820 -0.000017357 -0.000027847 0.000004409 0.000002104 0.000002803 0.000025071 0.000000535 0.000003880 0.000001979 -0.000000640 0.000001736 -0.000008681 0.000005515 0.000009788 0.000000728 -0.000004363 -0.000003778 0.000003906 0.000002181 -0.000005624 -0.000001161 0.000002148 0.000004264 -0.000002874 0.000005271 0.000000753 0.000000146 0.000001745 -0.000001679 0.000000246 0.000001282 -0.000001249 0.000002424 -0.000000258 -0.000001697 0.000001951 0.000001305 -0.000006537 -0.000000808 0.000000153 -0.000002182 -0.000000181 0.000000886 -0.000003641 0.000000473 0.000005751 -0.000000058 -0.000006900 0.000003436 0.000005165 -0.000002546 -0.000001552 0.000009086 0.000001431 -0.000003036 -0.000001972 0.000003686 -0.000002286 -0.000004431 -0.000011304 0.000005280 0.000005171 0.000000665 0.000004465 0.000000204 -0.000001008 0.000003666 0.000001368 -0.000006510 -0.000003359 0.000000397 -0.000000212 -0.000004833 0.000004635 208.17059999999992 AuxInfo=1/0/N:16,17,14,11,12,15,10,7,8,6,13,5,9,4,2,3,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:37OC3C3C3CC3CC3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s4;s5;s6s8;s9;s7;s1;s9;s13;s12;s15;s5;s5;s7;s7;s6;s8;s10;s11;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000236004 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:16,17,14,11,12,15,10,7,8,6,13,5,9,4,2,3,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:37OC3C3C3CC3CC3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s4;s5;s6s8;s9;s7;s1;s9;s13;s12;s15;s5;s5;s7;s7;s6;s8;s10;s11;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14730.inp" -scrdir="/scratch/" chk=000236004-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 000236004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000191 0.000047 0.082283 0.028460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.010215e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1134.2439123651 210 488 210 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:16,17,14,11,12,15,10,7,8,6,13,5,9,4,2,3,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:37OC3C3C3CC3CC3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s4;s5;s6s8;s9;s7;s1;s9;s13;s12;s15;s5;s5;s7;s7;s6;s8;s10;s11;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.453117 0.000000 1.428867 1.420995 0.000000 2.456080 2.489054 1.422496 0.000000 2.898949 1.530294 2.569224 3.889694 0.000000 3.737174 1.417124 2.433361 2.845237 2.565297 0.000000 2.897080 3.886496 2.566677 1.529551 5.133140 4.374712 0.000000 3.738581 2.845633 2.433927 1.416211 4.375919 2.446534 2.566975 0.000000 4.159923 2.565451 3.757340 4.945102 1.527426 3.063093 6.257040 5.191696 0.000000 4.236717 2.459373 2.808495 2.459241 3.865235 1.411190 3.866731 1.412246 4.418000 0.000000 4.384702 3.159120 4.052591 5.083440 2.582705 3.605005 6.269339 5.347609 1.517754 4.720395 0.000000 4.225165 4.960771 3.783586 2.551061 6.298028 5.176181 1.516275 3.000722 7.228419 4.370569 7.008589 0.000000 1.491149 3.313674 2.447045 3.286622 3.531818 4.558080 3.476838 4.537569 4.983848 5.055957 5.525992 4.960701 0.000000 5.372454 3.612842 4.924540 6.077097 2.521045 3.811612 7.454839 6.164576 1.359901 5.188894 2.523204 8.445529 6.005115 0.000000 2.418923 4.608690 3.724496 4.514237 4.563133 5.935600 4.359415 5.862732 5.880592 6.463261 6.268285 5.722115 1.504670 6.910050 0.000000 5.420621 6.144962 4.983021 3.669601 7.525449 6.239438 2.551140 3.879858 8.500380 5.264357 8.331362 1.356828 5.945760 9.678370 6.658218 0.000000 3.561641 5.475769 4.827775 5.752183 5.102043 6.829955 5.691470 7.048529 6.348648 7.512732 6.870178 7.072758 2.528172 7.210828 1.355393 7.983462 0.000000 3.480807 2.166954 3.178493 4.440010 1.108219 2.974668 5.674577 4.858395 2.156236 4.270323 3.509131 6.941102 3.681545 2.598289 4.751304 8.085756 5.095585 0.000000 2.367684 2.146721 2.618781 4.035932 1.107415 3.441990 5.027220 4.829663 2.162985 4.600165 2.831054 6.251482 2.977670 3.232070 3.729448 7.510053 4.213217 1.783676 0.000000 2.400384 4.038576 2.630482 2.144825 5.041962 4.822219 1.107970 3.426712 6.174229 4.586214 6.099734 2.156506 3.020155 7.437744 3.591773 3.223440 4.946764 5.648230 4.701345 0.000000 3.376854 4.409141 3.128991 2.175883 5.617729 4.874082 1.109329 3.048843 6.881159 4.330108 7.084511 2.147672 3.487209 7.999889 4.370824 2.655210 5.631951 5.972825 5.526483 1.779016 0.000000 4.617413 2.169024 3.425464 3.941721 2.753767 1.096594 5.471120 3.442877 2.799215 2.182355 3.501012 6.237932 5.381256 3.188800 6.728574 7.284872 7.496741 2.998708 3.796964 5.894155 5.953642 0.000000 4.620322 3.941864 3.426638 2.169076 5.472138 3.441914 2.759216 1.096291 6.253216 2.182200 6.326919 2.697185 5.350390 7.206331 6.614481 3.255252 7.848784 5.936095 5.902946 3.777889 3.117161 4.352243 0.000000 5.332410 3.449564 3.904230 3.448930 4.740620 2.176507 4.742468 2.176802 5.090364 1.095738 5.372236 5.024857 6.121367 5.679117 7.545333 5.754571 8.581274 5.067912 5.569823 5.551415 5.149365 2.514478 2.513030 0.000000 5.485138 4.161362 5.125206 6.092922 3.534239 4.391594 7.297301 6.226453 2.182484 5.475714 1.103276 7.945439 6.613787 2.659176 7.318272 9.257310 7.853970 4.329563 3.834521 7.149079 8.137018 4.074225 7.161081 5.977470 0.000000 4.083040 3.526015 4.109494 5.213972 2.847137 4.290244 6.199552 5.737317 2.171411 5.350376 1.107705 6.972295 5.230962 3.249539 5.729612 8.324656 6.282686 3.821610 2.646051 5.837655 7.036610 4.383636 6.712306 6.123780 1.793492 0.000000 4.190061 2.856862 3.620847 4.407551 2.861488 3.080689 5.598742 4.536017 2.173421 3.962676 1.106800 6.174212 5.482132 3.255392 6.340151 7.475209 7.132636 3.872127 3.205234 5.540102 6.482267 3.142576 5.441897 4.583393 1.792790 1.775218 0.000000 4.412621 4.987882 3.942397 2.858797 6.281633 5.155152 2.224227 3.188014 7.012153 4.397509 6.574855 1.100861 5.412373 8.260316 6.129571 2.125622 7.480074 7.059426 6.237679 2.601943 3.112210 6.158944 2.958215 5.010433 7.433800 6.528127 5.670159 0.000000 2.139320 3.156457 2.754955 3.791423 3.064352 4.371279 4.299728 4.840577 4.555801 5.079163 5.374783 5.800827 1.108465 5.391459 2.171107 6.785645 2.677983 2.912339 2.638428 4.005391 4.261847 5.028676 5.742293 6.096797 6.418605 5.192092 5.480461 6.238441 0.000000 2.123156 3.698490 2.657684 3.027591 4.253930 4.722145 2.964968 4.224964 5.740369 4.937788 6.297080 4.461365 1.111198 6.740851 2.166612 5.266344 3.210182 4.334516 3.899098 2.725341 2.666207 5.632483 4.879226 5.950328 7.394631 6.103515 6.107813 5.110294 1.799619 0.000000 5.638014 3.870086 5.188900 6.344688 2.759673 4.040509 7.729532 6.416363 2.149245 5.415123 3.530731 8.824206 6.019311 1.096982 6.971539 9.999057 7.160024 2.368517 3.522122 7.762092 8.136961 3.378409 7.456974 5.876983 3.754777 4.182258 4.189696 8.764803 5.244012 6.698465 0.000000 6.299771 4.538101 5.843057 6.940672 3.531251 4.593250 8.325053 6.943513 2.148275 5.901184 2.770691 9.216918 7.024634 1.096313 7.872357 10.465015 8.156966 3.693116 4.162144 8.302500 8.937570 3.861542 7.947019 6.275288 2.443106 3.539828 3.549444 8.932872 6.451816 7.781118 1.867013 0.000000 2.674185 5.091253 4.013244 4.579969 5.216011 6.382632 4.116934 5.988944 6.451286 6.761114 6.608651 5.307333 2.210443 7.588723 1.098701 6.203545 2.134368 5.573496 4.357556 3.175389 4.209354 7.256042 6.633141 7.844671 7.654188 5.985857 6.570481 5.671648 3.122109 2.622816 7.767993 8.502139 0.000000 6.354904 6.987066 5.887126 4.565225 8.385409 6.980292 3.547450 4.607686 9.253228 5.924159 8.958845 2.145069 6.977808 10.437412 7.645957 1.095717 8.980119 9.004040 8.389065 4.143800 3.748190 7.986158 3.856956 6.288570 9.822460 8.963371 8.037557 2.471780 7.829727 6.340337 10.819699 11.162025 7.124444 0.000000 5.665643 6.466354 5.279487 3.994028 7.828719 6.588077 2.820680 4.240324 8.933818 5.622711 8.929062 2.145872 5.920809 10.065284 6.629321 1.097600 7.897017 8.259638 7.813689 3.524575 2.463861 7.638294 3.621486 6.111142 9.900273 8.930261 8.135067 3.113975 6.725219 5.083702 10.276589 10.919601 6.234915 1.868083 0.000000 4.439304 6.477061 5.779755 6.652473 6.064751 7.851495 6.440128 7.993212 7.223620 8.518042 7.635367 7.736095 3.526294 8.088811 2.142227 8.603506 1.095338 6.104519 5.107150 5.595463 6.386052 8.524127 8.755903 9.597014 8.581525 6.940078 7.928578 8.118156 3.770337 4.136381 8.076866 8.985244 2.485641 9.560437 8.517858 0.000000 3.927898 5.422857 5.018143 6.055119 4.866042 6.731287 6.214908 7.240427 6.105224 7.532416 6.841092 7.669223 2.794979 6.793976 2.145907 8.594238 1.097225 4.638730 4.081390 5.604062 6.108076 7.279446 8.102173 8.562472 7.785920 6.356689 7.206479 8.096441 2.485242 3.495253 6.598825 7.759244 3.119870 9.625459 8.469785 1.867042 0.000000 C16H20O 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 0 208.17059999999992 AuxInfo=1/0/N:16,17,14,11,12,15,10,7,8,6,13,5,9,4,2,3,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:37OC3C3C3CC3CC3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s4;s5;s6s8;s9;s7;s1;s9;s13;s12;s15;s5;s5;s7;s7;s6;s8;s10;s11;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4886735 0.3235846 0.2158817 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= 10153 NPrTT= 51138 LenC2= 9187 LenP2D= 29631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.65D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -695.577538468482 -695.689311558958 -0.111773090476 -695.862626554519 -0.173314995561 -695.875194844713 -0.012568290193 -695.888759284611 -0.013564439899 -695.889516014775 -0.000756730163 -695.889541035343 -0.000025020568 -695.889552250233 -0.000011214890 -695.889755407004 -0.000203156771 -695.889755507668 -0.000000100664 -695.889755692854 -0.000000185186 -695.889755758085 -0.000000065231 -695.889755768279 -0.000000010194 -695.889755768981 -0.000000000702 -695.889755769035 -0.000000000055 -695.889755769040 -0.000000000005 -695.889755769 16 6.921480425944e+02 -3.885343838282e+03 1.363062127554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140775. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.18D-15 1.00D-09 XBig12= 3.73D+02 7.78D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.18D-15 1.00D-09 XBig12= 7.67D+01 1.64D+00. 111 vectors produced by pass 2 Test12= 9.18D-15 1.00D-09 XBig12= 2.35D-01 4.47D-02. 111 vectors produced by pass 3 Test12= 9.18D-15 1.00D-09 XBig12= 5.56D-05 6.56D-04. 56 vectors produced by pass 4 Test12= 9.18D-15 1.00D-09 XBig12= 5.78D-09 6.77D-06. 3 vectors produced by pass 5 Test12= 9.18D-15 1.00D-09 XBig12= 4.97D-13 6.10D-08. 2 vectors produced by pass 6 Test12= 9.18D-15 1.00D-09 XBig12= 5.73D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 505 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.948 10.108 188.791 -12.316 7.573 117.318 387.387 22.068 321.143 -29.723 26.504 201.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2592.300S 2017-12-16T18:48:45.000+01:00 -18.77458 -9.95630 -9.95126 -9.91580 -9.91416 -9.91304 -9.91050 -9.90718 -9.90574 -9.90288 -9.90144 -9.89959 -9.89907 -9.89746 -9.89201 -9.88151 -9.88029 -0.94775 -0.77888 -0.73819 -0.72248 -0.71841 -0.67947 -0.67040 -0.62858 -0.61381 -0.60811 -0.60251 -0.53071 -0.52815 -0.51166 -0.49468 -0.46666 -0.46160 -0.44024 -0.42505 -0.42358 -0.40632 -0.40297 -0.39541 -0.39250 -0.38243 -0.37852 -0.36676 -0.36122 -0.34707 -0.34468 -0.33161 -0.32692 -0.31821 -0.31648 -0.30783 -0.30571 -0.29744 -0.29177 -0.28257 -0.24492 -0.23071 -0.22044 -0.21401 -0.20966 -0.20759 -0.04392 -0.03601 -0.03470 -0.01908 -0.01100 0.06040 0.08135 0.08972 0.10062 0.10314 0.10791 0.11728 0.12209 0.12538 0.12667 0.13357 0.14000 0.14286 0.14581 0.15547 0.16048 0.16277 0.16448 0.16738 0.17119 0.17975 0.18085 0.18646 0.19203 0.19904 0.21282 0.21847 0.22282 0.23241 0.23429 0.23743 0.25048 0.25750 0.26106 0.27014 0.28091 0.28598 0.29024 0.29466 0.29638 0.30639 0.31224 0.32574 0.33150 0.33303 0.34308 0.34875 0.35383 0.35785 0.36338 0.37475 0.37599 0.38032 0.38939 0.39140 0.39912 0.40298 0.40768 0.41387 0.42196 0.42987 0.43917 0.45660 0.45897 0.47046 0.47697 0.48508 0.50445 0.51724 0.52870 0.53778 0.54656 0.55398 0.56389 0.56997 0.57627 0.59565 0.60990 0.63299 0.64248 0.65228 0.67279 0.68670 0.70803 0.74588 0.75248 0.78811 0.81755 0.82839 0.86250 0.86988 0.89514 0.91281 0.93201 0.94775 0.95400 0.96192 0.96302 0.99211 1.00594 1.01279 1.04008 1.04819 1.07058 1.09107 1.10222 1.11139 1.12628 1.13388 1.14691 1.16491 1.17754 1.19145 1.19581 1.20366 1.21566 1.23601 1.25840 1.26971 1.30230 1.31730 1.36295 1.38734 1.40215 1.47299 1.76289 22.30816 22.38682 22.44265 22.45612 22.56181 22.57918 22.60735 22.62738 22.65100 22.67525 22.68029 22.69185 22.70387 22.71023 22.71940 22.80179 41.57116 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.288003 0.363521 -0.102047 0.358750 -0.682582 -0.389559 -0.587427 -0.382677 0.570963 -0.243168 -0.812460 -0.037483 -0.329186 -0.766310 -0.050312 -0.601828 -0.558032 0.218769 0.244006 0.241710 0.213489 0.251441 0.247860 0.224412 0.221766 0.225723 0.241777 0.232668 0.212033 0.211297 0.220586 0.220110 0.235598 0.215488 0.218238 0.221655 0.219210 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 O C C C C C C C C C C C C C C C C -0.288003 0.363521 -0.102047 0.358750 -0.219806 -0.138118 -0.132228 -0.134817 0.570963 -0.018756 -0.123194 0.195186 0.094145 -0.325614 0.185286 -0.168101 -0.117168 0.00000 -1.88346336e-01 2.84999750e-01 -4.17992387e-01 2.30948498e+02 1.01080342e+01 1.88791247e+02 -1.23160087e+01 7.57273450e+00 1.17318038e+02 -9.8661 -4.5277 -0.0002 0.0002 0.0004 2.5918 22.2758 26.0460 36.6592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6506 26.0012 35.5886 50.6351 58.0705 67.2058 76.1093 102.2167 110.4495 140.4846 166.6942 186.6989 212.2406 258.1728 264.6922 290.2216 323.1225 376.1134 395.9122 412.4018 418.4620 454.1236 490.2841 523.9205 536.7051 554.2759 587.9645 623.4751 656.4416 697.3964 725.5819 780.8422 799.8101 808.8942 829.0446 893.3699 900.6798 904.6584 924.1595 934.4109 943.1169 943.3113 946.3531 958.6011 964.5841 971.7876 985.2007 992.5961 1010.3873 1016.1953 1026.2923 1049.4365 1071.0833 1114.6930 1146.8018 1149.8624 1175.2850 1189.7340 1211.0183 1214.5800 1248.9268 1253.9523 1280.1929 1280.4948 1291.1989 1294.0836 1296.5427 1346.2395 1372.9767 1393.3363 1423.7660 1428.0688 1430.0136 1441.4084 1450.0737 1455.6930 1461.0903 1469.2279 1476.3643 1480.3909 1592.6432 1595.9042 1655.2407 1664.9453 1668.6836 2947.2991 2965.2696 2969.3428 2975.6834 3010.7273 3019.5165 3032.1115 3045.7567 3082.0601 3085.6265 3087.7862 3091.4086 3095.2631 3117.6896 3120.4663 3131.8300 3153.9302 3188.2962 3194.7758 3201.7034 3.5753 3.8585 2.4364 2.7799 2.7578 2.9014 2.8398 3.4128 3.1296 2.9249 1.1784 2.4704 3.5635 3.3757 3.1767 4.2724 3.7682 2.1859 2.1661 2.4030 2.6635 2.7947 3.0156 2.4589 4.2814 2.6469 2.4521 1.9728 2.1703 2.0383 1.8410 1.7327 3.1055 2.8627 3.1688 2.6101 2.1113 1.4790 1.5928 1.4807 1.3484 1.4596 1.7732 1.5189 1.7410 1.7208 1.3367 2.0223 1.2439 1.1742 1.5744 1.5688 2.2166 1.7010 1.7036 2.9280 1.2086 1.2089 1.2499 1.3357 3.0546 1.6855 1.3410 1.3157 1.8099 1.5339 1.7093 1.2805 5.3160 1.2370 1.1968 1.1841 1.3674 2.2111 1.6232 1.0729 1.2728 1.1830 1.0784 1.0862 6.0218 7.5501 4.7048 4.7816 4.9660 1.0582 1.0599 1.0374 1.0590 1.1036 1.0980 1.0999 1.0962 1.0633 1.0645 1.0974 1.0604 1.0904 1.0945 1.0858 1.0914 1.0989 1.1138 1.1142 1.1144 0.0010 0.0015 0.0018 0.0042 0.0055 0.0077 0.0097 0.0210 0.0225 0.0340 0.0193 0.0507 0.0946 0.1326 0.1311 0.2120 0.2318 0.1822 0.2000 0.2408 0.2748 0.3396 0.4271 0.3977 0.7266 0.4791 0.4995 0.4518 0.5510 0.5841 0.5710 0.6225 1.1705 1.1036 1.2832 1.2273 1.0091 0.7132 0.8015 0.7617 0.7066 0.7652 0.9356 0.8224 0.9544 0.9575 0.7644 1.1739 0.7482 0.7144 0.9770 1.0180 1.4983 1.2453 1.3201 2.2809 0.9836 1.0082 1.0800 1.1610 2.8072 1.5615 1.2948 1.2711 1.7779 1.5135 1.6930 1.3673 5.9042 1.4149 1.4294 1.4228 1.6475 2.7067 2.0109 1.3395 1.6009 1.5045 1.3849 1.4025 8.9994 11.3296 7.5947 7.8095 8.1471 5.4160 5.4908 5.3891 5.5250 5.8940 5.8983 5.9580 5.9917 5.9507 5.9715 6.1646 5.9707 6.1551 6.2682 6.2293 6.3070 6.4405 6.6709 6.7003 6.7304 0.0165 0.0761 1.5454 0.5266 0.0058 0.4111 0.7609 1.1491 0.7085 0.7160 0.7615 1.1629 0.3562 2.6391 3.4899 11.9083 5.3792 2.0819 4.2788 2.1953 4.2365 2.8589 3.6215 0.6126 2.4764 4.2450 9.2026 7.7210 5.8793 2.9494 0.2519 21.7453 10.1548 30.2214 1.6855 0.1067 33.3453 18.4014 5.7283 16.9848 26.8295 57.6999 175.8535 43.8191 11.5278 10.8135 1.6618 1.2685 13.5228 17.2266 16.3800 0.8528 45.6854 2.0694 1.6965 78.1604 1.3609 5.4530 4.7834 11.3238 24.7864 8.4074 4.2802 2.4147 5.8108 6.7693 25.1332 9.5944 0.2086 25.6010 4.6890 0.5496 44.3884 27.6861 10.1297 5.6137 21.0122 7.1263 14.8408 7.3928 2.6427 8.2816 23.0964 2.8391 35.1973 32.2396 26.2595 26.1418 17.1329 34.9173 7.4890 9.5790 20.3913 16.6036 16.8053 26.7367 10.6881 8.5959 8.1976 0.6773 10.1956 26.7207 26.6560 29.1460 25.3210 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 0.01 0.00 0.03 -0.03 0.05 0.04 0.00 0.03 0.02 0.01 0.04 0.03 -0.03 0.02 0.01 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