Gaussian 09 GINC-KIMIK2073 CBGUSER 000118317 EM64L-G09RevD.01 3-Oct-2017 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 190.13719999999995 0 1 AuxInfo=1/0/N:15,13,14,11,12,8,7,6,10,5,9,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,15.1/rA:30O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s1s4s5;s4;s10;s10;s11;s12;s13s14;s5;s6;s6;s7;s7;s8;s8;s2;s3;s4;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16643.inp" -scrdir="/scratch/" chk=000118317.chk nprocshared=4 mem=3GB #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 000118317 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 16 14 14 14 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 15.9949146 14.0030740 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 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 2 2 2 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 9 5 7 23 6 8 24 9 10 25 6 9 16 17 18 8 19 20 21 22 11 12 13 26 14 27 15 28 15 29 30 1.2165 1.4972 1.4976 1.0301 1.4933 1.4949 1.0265 1.4019 1.4316 1.0294 1.5482 1.5447 1.1259 1.1138 1.1119 1.541 1.1132 1.1118 1.1119 1.1116 1.4117 1.4054 1.3947 1.0866 1.3956 1.0953 1.3989 1.0896 1.3984 1.0902 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 9 9 10 2 2 2 6 6 9 3 3 3 5 5 17 2 2 2 8 8 19 3 3 3 7 7 21 1 1 4 4 4 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 2 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 23 23 8 24 24 10 25 25 6 9 16 9 16 16 5 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 4 5 5 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 111.2724 108.8815 108.7678 110.5995 109.3593 109.7089 126.2043 117.5399 116.0938 110.5593 109.6388 112.39 108.8231 108.2437 107.0642 108.8535 108.0234 113.1905 109.1743 110.0481 107.4623 110.2813 112.5633 107.2548 109.2418 109.823 107.6029 108.8775 113.2579 107.9342 109.6837 109.5997 107.4238 123.6351 120.7746 115.5679 117.1577 122.4851 120.3546 119.3304 120.8314 119.8382 119.2748 120.43 120.295 120.5914 119.5444 119.8641 120.7646 119.3362 119.8992 119.684 120.139 120.177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 23 23 23 5 5 5 23 23 23 8 8 8 24 24 24 6 6 6 24 24 24 10 10 25 25 9 9 25 25 2 2 2 9 9 9 16 16 16 2 2 6 6 16 16 2 2 2 19 19 19 20 20 20 4 4 12 12 4 4 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 9 16 6 9 16 8 19 20 8 19 20 5 17 18 5 17 18 7 21 22 7 21 22 1 5 1 5 11 12 11 12 3 17 18 3 17 18 3 17 18 1 4 1 4 1 4 3 21 22 3 21 22 3 21 22 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 -56.116 -176.0974 64.957 -175.987 64.0317 -54.914 56.6063 -65.6704 176.1671 176.5447 54.268 -63.8945 -60.7023 -179.1318 62.0068 178.3717 59.9421 -58.9193 61.3741 -60.9308 -179.7255 -177.9078 59.7873 -59.0074 1.0006 179.2885 176.1732 -5.539 176.8205 -3.7596 1.5866 -178.9935 57.3937 175.0968 -67.187 177.8634 -64.4334 53.2828 -66.1095 51.5937 169.3098 -139.143 42.5161 99.8211 -78.5197 -16.962 164.6972 -58.4147 66.0249 -176.2674 65.7975 -169.7628 -52.0552 -176.4072 -51.9676 65.7401 179.3016 -0.7665 -0.1313 179.8006 -179.2947 0.8504 0.1071 -179.7477 0.0596 -179.9792 -179.8729 0.0883 -0.0112 -179.9922 179.8439 -0.1372 0.0351 179.9874 -179.926 0.0263 -0.0599 179.9879 179.9211 -0.0312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6566 LenP2D= 21902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.21D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00422 0.00532 0.00728 0.00798 0.01162 0.01275 0.01501 0.01782 0.01964 0.02031 0.02065 0.02088 0.02107 0.02113 0.02127 0.02134 0.02139 0.02633 0.02984 0.03561 0.04329 0.04619 0.04991 0.05414 0.05602 0.05826 0.06175 0.06257 0.07116 0.08452 0.08475 0.08642 0.08803 0.09059 0.11754 0.12022 0.14164 0.14765 0.15986 0.15992 0.16000 0.16000 0.16007 0.16301 0.17985 0.21481 0.21984 0.22011 0.22943 0.23556 0.24171 0.25072 0.26574 0.27739 0.28174 0.29558 0.30806 0.31013 0.31691 0.32200 0.32281 0.32360 0.32390 0.32397 0.32482 0.32612 0.33467 0.34781 0.34866 0.34950 0.35199 0.35208 0.40746 0.41318 0.42436 0.42646 0.42946 0.43347 0.44671 0.45531 0.45953 0.47546 0.51561 0.83879 RFO step: Lambda=-3.71344358D-07. 1 2 3 0.00225794 0.00000415 0.00000000 0.00000257 0.00000204 0.00000204 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 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 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 2.39716 2.82372 2.82191 1.95030 2.78533 2.79172 1.93998 2.61987 2.68209 1.95634 2.93653 2.91648 2.09938 2.08412 2.11436 2.90622 2.10394 2.08887 2.11325 2.08720 2.68702 2.68694 2.66334 2.07404 2.66734 2.06345 2.67381 2.07069 2.67207 2.07107 2.06970 1.98821 1.92023 1.91973 1.94851 1.97297 1.98451 2.25605 1.95088 2.07621 1.90629 1.93566 1.97427 1.89083 1.88002 1.87423 1.90925 1.91906 1.96485 1.89170 1.88434 1.89300 1.91984 1.95109 1.89003 1.88208 1.92349 1.89739 1.88677 1.96788 1.91201 1.89740 1.90728 1.89185 2.20153 2.11739 1.96318 2.05304 2.14165 2.08849 2.09931 2.08917 2.09470 2.08246 2.08098 2.11974 2.09978 2.08634 2.09707 2.11542 2.07611 2.09165 2.08091 2.09996 2.10231 -0.92694 -3.00963 1.16661 -3.09171 1.10879 -0.99816 0.95890 -1.13146 3.06192 3.12394 1.03359 -1.05622 -1.08442 3.12327 1.01053 2.93508 0.85958 -1.25316 1.09702 -1.00098 -3.10934 -2.92852 1.25667 -0.85169 -0.00341 3.08852 -3.13485 -0.04291 3.13305 -0.01013 -0.01932 3.12068 0.95867 3.05105 -1.18496 3.06890 -1.12190 0.92528 -1.19196 0.90042 2.94759 -2.75907 0.42947 1.43217 -1.66248 -0.59390 2.59464 -0.99910 1.14252 -3.07892 1.13272 -3.00885 -0.94711 -3.08181 -0.94019 1.12155 3.13959 -0.00052 -0.00046 -3.14057 -3.14001 0.00127 -0.00004 3.14124 0.00086 -3.14129 3.14097 -0.00119 0.00015 3.14100 -3.14112 -0.00027 -0.00075 3.14113 3.14141 0.00011 0.00024 3.14154 -3.14060 0.00070 -0.00023 -0.00002 0.00008 0.00004 -0.00008 -0.00008 -0.00002 0.00005 0.00009 -0.00003 0.00002 0.00020 -0.00001 0.00002 0.00001 -0.00004 -0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00004 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00001 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 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00004 0.00001 0.00004 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00010 0.00003 0.00010 0.00001 -0.00016 -0.00013 -0.00007 -0.00005 0.00011 -0.00008 0.00004 0.00001 -0.00006 -0.00003 0.00004 -0.00005 0.00001 0.00003 0.00001 -0.00001 0.00006 0.00004 0.00011 0.00000 0.00008 -0.00002 0.00003 0.00002 0.00009 0.00001 0.00003 0.00018 -0.00025 -0.00012 0.00014 0.00030 0.00020 -0.00005 0.00013 -0.00008 0.00005 0.00013 0.00023 -0.00016 -0.00006 -0.00020 0.00015 0.00011 0.00004 -0.00027 0.00008 -0.00013 0.00001 0.00011 -0.00002 -0.00002 -0.00006 -0.00003 0.00010 0.00000 0.00009 -0.00002 -0.00006 -0.00012 0.00013 0.00006 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0.00006 -0.00003 -0.00011 -0.00004 0.00007 -0.00001 0.00004 0.00004 0.00003 0.00002 0.00003 0.00002 -0.00045 0.00045 0.00032 0.00025 0.00039 0.00012 0.00007 -0.00005 -0.00001 -0.00005 -0.00023 -0.00013 0.00031 0.00002 0.00012 -0.00005 0.00022 0.00008 0.00011 -0.00014 -0.00023 -0.00014 -0.00034 -0.00006 0.00057 -0.00015 0.00012 0.00045 -0.00002 0.00014 -0.00022 -0.00011 -0.00024 -0.00019 0.00042 -0.00025 -0.00009 0.00005 0.00004 0.00001 0.00009 -0.00010 -0.00001 0.00021 -0.00020 -0.00004 -0.00003 0.00007 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00110 -0.00131 -0.00120 -0.00155 -0.00175 -0.00164 0.00060 0.00019 0.00029 0.00112 0.00071 0.00081 0.00065 0.00041 0.00048 -0.00008 -0.00032 -0.00025 -0.00084 -0.00085 -0.00064 0.00003 0.00002 0.00024 0.00055 0.00021 -0.00131 -0.00164 -0.00052 -0.00063 0.00145 0.00134 0.00054 0.00085 0.00057 0.00042 0.00072 0.00044 0.00073 0.00103 0.00075 0.00284 0.00317 0.00285 0.00318 0.00260 0.00294 0.00026 0.00037 -0.00010 0.00012 0.00024 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-0.00090 0.00028 -0.00018 -0.00011 0.00050 0.00004 0.00012 0.00087 0.00080 0.00094 -0.00051 -0.00058 -0.00044 -0.00094 -0.00100 -0.00069 0.00064 0.00058 0.00089 -0.00011 -0.00065 -0.00162 -0.00216 -0.00059 -0.00060 0.00101 0.00101 0.00014 0.00051 -0.00003 0.00010 0.00046 -0.00007 0.00005 0.00042 -0.00012 0.00347 0.00399 0.00344 0.00397 0.00346 0.00399 0.00046 0.00063 -0.00003 0.00046 0.00062 -0.00004 0.00077 0.00094 0.00028 -0.00045 -0.00041 -0.00045 -0.00041 0.00055 0.00100 0.00055 0.00100 -0.00006 0.00017 -0.00009 0.00014 -0.00015 -0.00016 -0.00061 -0.00062 0.00045 0.00010 0.00022 -0.00013 -0.00035 0.00001 -0.00034 0.00002 2.39682 2.82359 2.82217 1.95044 2.78489 2.79138 1.93991 2.61994 2.68233 1.95618 2.93667 2.91731 2.09931 2.08424 2.11442 2.90604 2.10385 2.08885 2.11342 2.08725 2.68706 2.68687 2.66342 2.07411 2.66741 2.06347 2.67387 2.07074 2.67218 2.07111 2.06975 1.98794 1.92043 1.91993 1.94889 1.97365 1.98483 2.25607 1.95096 2.07612 1.90628 1.93555 1.97436 1.89098 1.87997 1.87414 1.90935 1.91940 1.96497 1.89154 1.88428 1.89264 1.91971 1.95086 1.88995 1.88263 1.92328 1.89748 1.88732 1.96786 1.91223 1.89716 1.90711 1.89150 2.20146 2.11786 1.96277 2.05291 2.14174 2.08854 2.09931 2.08928 2.09459 2.08245 2.08119 2.11954 2.09975 2.08633 2.09710 2.11541 2.07613 2.09165 2.08091 2.09999 2.10229 -0.92761 -3.01041 1.16594 -3.09261 1.10777 -0.99906 0.95918 -1.13164 3.06182 3.12445 1.03363 -1.05610 -1.08355 3.12407 1.01147 2.93457 0.85900 -1.25360 1.09608 -1.00198 -3.11003 -2.92788 1.25725 -0.85080 -0.00352 3.08788 -3.13647 -0.04507 3.13245 -0.01073 -0.01831 3.12169 0.95880 3.05155 -1.18500 3.06900 -1.12144 0.92520 -1.19192 0.90083 2.94747 -2.75560 0.43346 1.43562 -1.65851 -0.59044 2.59862 -0.99863 1.14315 -3.07895 1.13317 -3.00823 -0.94715 -3.08103 -0.93925 1.12183 3.13914 -0.00094 -0.00091 -3.14099 -3.13946 0.00227 0.00051 -3.14095 0.00081 -3.14112 3.14088 -0.00105 0.00000 3.14084 3.14145 -0.00090 -0.00030 3.14123 -3.14155 -0.00003 -0.00011 3.14155 -3.14094 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000032 0.009249 0.002258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.027578e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 9 5 7 23 6 8 24 9 10 25 6 9 16 17 18 8 19 20 21 22 11 12 13 26 14 27 15 28 15 29 30 1.2685 1.4943 1.4933 1.0321 1.4739 1.4773 1.0266 1.3864 1.4193 1.0353 1.5539 1.5433 1.1109 1.1029 1.1189 1.5379 1.1134 1.1054 1.1183 1.1045 1.4219 1.4219 1.4094 1.0975 1.4115 1.0919 1.4149 1.0958 1.414 1.096 1.0952 -DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 6 6 8 9 9 10 2 2 2 6 6 9 3 3 3 5 5 17 2 2 2 8 8 19 3 3 3 7 7 21 1 1 4 4 4 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 2 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 23 23 8 24 24 10 25 25 6 9 16 9 16 16 5 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 4 5 5 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 113.9162 110.0213 109.9922 111.6414 113.043 113.7039 129.262 111.7774 118.9582 109.2222 110.9049 113.1171 108.3366 107.717 107.3854 109.3919 109.954 112.5775 108.3864 107.9646 108.4608 109.9989 111.789 108.2906 107.8351 110.2081 108.7125 108.1039 112.7511 109.55 108.7133 109.279 108.3952 126.1386 121.3178 112.4819 117.6305 122.7078 119.6617 120.2815 119.7009 120.0176 119.3161 119.2316 121.4523 120.3085 119.5385 120.153 121.2047 118.9524 119.8429 119.2275 120.3188 120.4537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 23 23 23 5 5 5 23 23 23 8 8 8 24 24 24 6 6 6 24 24 24 10 10 25 25 9 9 25 25 2 2 2 9 9 9 16 16 16 2 2 6 6 16 16 2 2 2 19 19 19 20 20 20 4 4 12 12 4 4 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 9 16 6 9 16 8 19 20 8 19 20 5 17 18 5 17 18 7 21 22 7 21 22 1 5 1 5 11 12 11 12 3 17 18 3 17 18 3 17 18 1 4 1 4 1 4 3 21 22 3 21 22 3 21 22 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 -53.1095 -172.4388 66.8418 -177.1418 63.5289 -57.1905 54.9408 -64.8278 175.4353 178.9888 59.2202 -60.5167 -62.1325 178.9502 57.8992 168.1678 49.2504 -71.8005 62.8548 -57.3519 -178.1519 -167.7917 72.0017 -48.7984 -0.1953 176.9594 -179.6136 -2.4588 179.5105 -0.5807 -1.1069 178.8019 54.9275 174.812 -67.8934 175.8353 -64.2802 53.0144 -68.2945 51.59 168.8846 -158.0829 24.6066 82.0576 -95.2529 -34.0279 148.6617 -57.2441 65.4615 -176.4091 64.8999 -172.3945 -54.2652 -176.5746 -53.869 64.2603 179.8852 -0.03 -0.0265 -179.9417 -179.9095 0.0728 -0.0025 -180.0201 0.0495 -179.9829 179.9644 -0.068 0.0087 179.9662 180.0268 -0.0157 -0.0429 179.9737 -180.0103 0.0063 0.0138 179.9972 -179.9433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13719999999995 AuxInfo=1/0/N:15,13,14,11,12,8,7,6,10,5,9,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,15.1/rA:30O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s1s4s5;s4;s10;s10;s11;s12;s13s14;s5;s6;s6;s7;s7;s8;s8;s2;s3;s4;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.527255 0.000000 4.601657 2.891911 0.000000 2.309650 2.827895 4.476269 0.000000 2.406066 1.497237 2.474076 2.494109 0.000000 3.297512 2.503319 1.493321 3.166611 1.548175 0.000000 4.794341 1.497598 2.469768 4.248057 2.472148 2.910592 0.000000 5.284061 2.493432 1.494865 4.656824 2.906250 2.456712 1.540956 0.000000 1.216535 2.486463 3.828978 1.401872 1.544719 2.515198 3.829848 4.298582 0.000000 2.924859 4.202154 5.846940 1.431635 3.871403 4.472676 5.644358 6.053515 2.526999 0.000000 4.315498 4.909440 6.637391 2.426398 4.896305 5.367765 6.265093 6.620490 3.758718 1.411691 0.000000 2.815638 5.157792 6.642038 2.487201 4.545505 5.192665 6.622642 7.063784 3.015959 1.405448 2.444063 0.000000 5.279330 6.274487 7.979981 3.708372 6.202271 6.664205 7.649732 8.008746 4.941858 2.422207 1.394732 2.805140 0.000000 4.157076 6.468472 7.983975 3.747234 5.931980 6.525480 7.942215 8.375296 4.408815 2.416887 2.801304 1.395617 2.418736 0.000000 5.223247 6.951014 8.580366 4.228827 6.645460 7.168185 8.397683 8.796942 5.210666 2.798305 2.426569 2.428993 1.398939 1.398441 0.000000 2.517279 2.189441 2.756141 3.396256 1.125917 2.180810 2.810610 3.368679 2.162077 4.667798 5.814182 5.101526 7.060861 6.492758 7.357551 0.000000 3.180683 3.458766 2.121241 3.628295 2.184024 1.113756 3.899418 3.410456 2.781440 4.762912 5.795494 5.217104 6.987180 6.520564 7.306164 2.447301 0.000000 3.631309 2.819315 2.184968 2.841309 2.193956 1.111913 3.367666 2.774444 2.701225 4.028564 4.711306 4.911774 5.993701 6.150862 6.619230 3.104249 1.794446 0.000000 5.003444 2.182027 2.757800 4.932133 2.812868 3.372580 1.113158 2.178132 4.243413 6.327638 7.090682 7.153493 8.455221 8.507472 9.090923 2.691019 4.168441 4.088791 0.000000 5.620003 2.113462 3.437390 4.769317 3.413201 3.894513 1.111818 2.184644 4.595407 6.080177 6.500016 7.167014 7.863673 8.417747 8.730563 3.819574 4.937352 4.156734 1.795501 0.000000 5.593030 2.793100 2.187146 4.517162 3.346740 2.767343 2.182911 1.111901 4.491200 5.818382 6.170388 6.961192 7.536954 8.190497 8.448933 4.074916 3.782749 2.622068 3.094374 2.469076 0.000000 6.286032 3.453280 2.119832 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1.113359 2.157213 4.281079 6.179106 6.803265 7.167984 8.204049 8.505122 8.973577 2.757643 4.146193 4.035419 0.000000 5.767588 2.118456 3.408005 4.590630 3.436313 3.883500 1.105382 2.182079 4.612507 5.840700 6.094092 7.069507 7.468009 8.275611 8.463074 3.870001 4.924079 4.104547 1.803079 0.000000 5.512523 2.766221 2.170439 4.458121 3.331764 2.726736 2.172386 1.118284 4.433455 5.662495 5.987949 6.808368 7.327561 8.005330 8.245086 4.078098 3.738185 2.533722 3.078593 2.468580 0.000000 6.305558 3.435135 2.119998 5.710685 3.927066 3.394878 2.169499 1.104497 5.357520 7.048308 7.517865 8.115939 8.901515 9.407217 9.769104 4.232969 4.225369 3.733207 2.439912 2.538145 1.802781 0.000000 3.818893 1.032054 3.781144 2.810681 2.086597 3.391345 2.085394 3.385090 2.743051 4.045417 4.608841 5.096997 5.962138 6.341347 6.721077 2.475102 4.221497 3.718849 2.467416 2.418608 3.703837 4.224134 0.000000 5.192945 3.844559 1.026593 5.289463 3.387009 2.100217 3.363519 2.110859 4.596617 6.560845 7.340539 7.312056 8.652571 8.627271 9.237545 3.638954 2.400145 2.581606 3.585746 4.240135 2.596533 2.404957 4.800081 0.000000 3.207259 2.076653 4.170640 1.035251 2.406435 3.189207 3.421553 3.977032 2.014629 2.123433 2.604220 3.413033 4.009854 4.568071 4.819216 3.390039 3.946889 2.831386 4.241176 3.736866 3.717174 5.040783 2.301193 4.998342 0.000000 4.928412 4.274590 6.354785 2.641498 4.760681 5.385249 5.446800 5.961578 4.024358 2.184693 1.097535 3.452063 2.176833 3.914185 3.443709 5.713983 6.078089 4.736446 6.357408 5.404621 5.397954 6.952517 4.258970 7.081923 2.363048 0.000000 2.236199 5.131623 6.402629 2.732707 4.308865 4.962211 6.567841 6.961260 2.773129 2.174948 3.443613 1.091933 3.928155 2.189305 3.456661 4.720603 4.841505 4.790118 7.023196 7.198762 6.900366 8.047780 5.141745 7.022662 3.758967 4.347704 0.000000 6.465221 6.697408 8.685475 4.599771 6.981481 7.570209 7.933430 8.409223 5.916935 3.445079 2.170207 3.932045 1.095762 3.436841 2.181804 7.868427 8.080826 6.851054 8.813002 7.887857 7.793849 9.412630 6.594164 9.346236 4.695903 2.498661 5.023871 0.000000 4.747952 7.279116 8.727181 4.653400 6.686896 7.281003 8.746999 9.151228 5.151662 3.434350 3.912607 2.165909 3.435096 1.095965 2.177813 7.185957 7.203000 6.892589 9.311443 9.215587 8.905652 10.254922 7.200310 9.308253 5.532805 5.010140 2.511941 4.345719 0.000000 6.411090 7.904629 9.677910 5.353772 7.747488 8.342086 9.310727 9.755135 6.354363 3.935668 3.442734 3.452651 2.183145 2.183760 1.095238 8.466575 8.546284 7.728182 10.058249 9.508490 9.281856 10.835102 7.784362 10.293110 5.895527 4.348971 4.362417 2.518220 2.514501 0.000000 1.4886658 0.2774835 0.2517375 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6574 LenP2D= 21958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.91D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -666.488237840034 -666.455281760186 0.032956079848 -666.674841861503 -0.219560101317 -666.700319521289 -0.025477659786 -666.764517923250 -0.064198401961 -666.766311918266 -0.001793995016 -666.766465417105 -0.000153498840 -666.766514312451 -0.000048895346 -666.766518259226 -0.000003946775 -666.766470077556 0.000048181670 -666.766470226334 -0.000000148778 -666.766470225056 0.000000001278 -666.766470280822 -0.000000055765 -666.766470284535 -0.000000003713 -666.766470284584 -0.000000000049 -666.766470284605 -0.000000000021 -666.766470285 16 6.637757199877e+02 -3.474183940466e+03 1.183276582312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.96086653e-01 5.08479071e-01 1.26087537e+00 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 8 7 7 7 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 -0.026189752 -0.021700084 -0.064957160 0.007242705 0.006745505 -0.005362505 -0.007652241 -0.000614569 0.008728618 -0.001391303 -0.000790707 0.001591957 -0.004074768 -0.002859352 0.001950485 0.008426501 -0.000572355 -0.008737029 0.000066004 0.000046277 0.009735959 0.007021709 -0.003049080 -0.005712599 0.025501775 0.018481759 0.056708977 0.020627562 0.001848294 0.002332636 0.002068811 -0.000321514 -0.000945312 0.002948738 -0.004577282 -0.015768203 -0.004000469 0.002950297 0.010183951 -0.006559335 -0.001589381 -0.004755055 -0.011294655 0.000041289 0.000124607 -0.004534187 0.005492010 0.005177571 -0.000215064 -0.003248727 0.004896256 -0.001129088 -0.000374674 0.004016773 -0.000332852 0.001656272 -0.002288285 0.000738955 0.001955638 -0.003017612 -0.003605701 0.000428932 0.001538756 -0.003560735 -0.001834056 0.000197914 -0.003411612 -0.000915851 0.002513262 0.003783465 0.002862212 -0.003792577 0.004095740 -0.003415745 -0.005107226 0.005210514 0.001487050 0.004734474 -0.000301836 0.001339072 0.004325690 -0.001662127 0.001126598 0.003828039 -0.001982932 -0.000878768 -0.003014670 -0.005833822 0.000280939 0.000872306 0.064957160 0.011395974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -666.777354079059 -666.777435798116 -0.000081719057 -666.777434998870 0.000000799246 -666.777436388845 -0.000001389976 -666.777394898498 0.000041490347 -666.777394714100 0.000000184398 -666.777395078992 -0.000000364892 -666.777395174234 -0.000000095242 -666.777395190112 -0.000000015877 -666.777395190194 -0.000000000083 -666.777395190230 -0.000000000036 -666.777395190235 -0.000000000005 -666.777395190 12 6.634540350628e+02 -3.471063125384e+03 1.181896022348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.734710 -14.032581 -14.006362 -13.989132 -9.999345 -9.950277 -9.940983 -9.931311 -9.928630 -9.928518 -9.906567 -9.906026 -9.902074 -9.899912 -9.894993 -0.946718 -0.866170 -0.852410 -0.810185 -0.766464 -0.710639 -0.674353 -0.671200 -0.628664 -0.597346 -0.566031 -0.552097 -0.519412 -0.500349 -0.491197 -0.478180 -0.441322 -0.431505 -0.423450 -0.418496 -0.403991 -0.392138 -0.383876 -0.376662 -0.372071 -0.365054 -0.358267 -0.345532 -0.327149 -0.321329 -0.315307 -0.309491 -0.301997 -0.299893 -0.263643 -0.223209 -0.205937 -0.196321 -0.192070 -0.177792 -0.049876 -0.034489 0.001092 0.047675 0.063291 0.087624 0.093669 0.099985 0.108303 0.111181 0.119197 0.130765 0.135189 0.138604 0.141287 0.148329 0.149904 0.158128 0.160333 0.169829 0.176278 0.189140 0.193268 0.201413 0.210406 0.215029 0.223820 0.230830 0.241675 0.264398 0.268787 0.277873 0.283034 0.292755 0.295947 0.303739 0.314538 0.316344 0.320033 0.334668 0.339666 0.352236 0.359131 0.362934 0.370927 0.374746 0.386355 0.391573 0.394390 0.403289 0.409236 0.421187 0.426164 0.434587 0.440760 0.454247 0.471543 0.472569 0.479434 0.494333 0.512926 0.526264 0.552641 0.563182 0.592596 0.601913 0.624175 0.628154 0.641520 0.661351 0.686135 0.710152 0.724256 0.733739 0.795779 0.797571 0.808717 0.813917 0.877530 0.879544 0.890104 0.907041 0.912611 0.918303 0.927687 0.946043 0.967171 0.980758 1.001745 1.016186 1.029387 1.054959 1.060990 1.109629 1.116635 1.122562 1.153057 1.175041 1.180997 1.199375 1.211087 1.285278 1.289417 1.358774 1.408444 1.453016 1.473601 1.501938 1.528069 1.739441 22.300583 22.431329 22.519889 22.549761 22.560915 22.600525 22.617982 22.636411 22.654803 22.680656 22.773573 31.482756 31.498862 31.526990 41.574058 29.117293 22.043863 22.049215 22.049335 15.956557 15.957058 15.957347 15.958673 15.958581 15.958155 15.954844 15.956186 15.955854 15.956243 15.954569 2.430887 1.914975 1.876818 1.885388 1.562220 1.523821 1.636189 1.652844 1.628264 1.571169 1.570069 1.470490 1.503112 1.434461 1.281911 1.262291 1.179549 1.324365 1.446339 1.227581 1.368779 1.451316 1.283232 1.343576 1.303724 1.367872 1.268763 1.909767 1.243389 1.433204 1.487187 1.290030 1.427250 1.368965 1.604302 1.134433 1.993142 2.048846 1.584151 1.648572 1.804822 1.372804 1.878412 1.364188 1.051146 1.314916 1.424845 1.332673 1.720647 1.235474 1.280313 1.315359 1.183198 1.298894 1.241453 1.390181 1.543128 1.489789 1.267174 1.593968 1.354520 1.386341 1.623107 1.574047 1.491706 1.674579 1.725427 1.401580 1.496676 1.197706 1.367408 1.307983 1.593573 1.894006 1.438795 1.771963 1.460814 1.489003 1.780651 1.373072 1.545387 1.769275 1.634548 1.843176 1.566261 1.869187 1.880550 1.841578 1.836512 1.892140 1.808063 2.114153 2.133206 2.261890 2.419659 2.400573 1.856521 1.901516 1.979840 2.028532 1.960731 2.933940 2.214554 2.106702 2.135197 2.175395 3.322167 1.772669 2.352943 1.984950 2.511943 2.987985 2.273196 2.369984 2.589733 2.576447 2.480328 2.617394 2.857726 2.934336 2.539838 2.899593 2.895083 2.795639 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13251 0.85918 0.97269 0.85958 1.29002 1.02855 1.06010 0.41143 0.38600 0.25037 1.15940 0.83096 0.83123 0.79365 0.99480 1.04445 0.99099 0.25526 0.26638 0.22395 1.15933 0.83108 0.83078 0.74937 0.96832 1.11188 0.97132 0.17480 0.34935 0.15198 1.15914 0.83108 0.82366 0.75163 0.97888 1.13365 1.01170 0.12962 0.46528 0.16489 1.17436 0.81401 0.73003 0.61190 0.88272 0.90221 0.81239 0.07019 0.15779 0.02656 1.17433 0.81420 0.73230 0.62855 0.80356 0.87406 0.95204 0.07550 0.13052 0.24850 1.17434 0.81424 0.73489 0.60822 0.79282 0.89807 0.93448 0.09663 0.13325 0.18757 1.17433 0.81427 0.73330 0.61292 0.94189 0.88703 0.80237 0.20008 0.12793 0.08401 1.17453 0.81400 0.78601 0.28800 0.90490 0.73837 0.84015 0.08811 0.16591 0.09069 1.17440 0.81412 0.76673 0.29643 0.81659 0.80519 0.94930 -0.12394 0.19455 -0.18862 1.17435 0.81412 0.74736 0.54985 0.92686 0.79306 0.90585 0.14833 0.26235 0.13276 1.17436 0.81410 0.75187 0.55119 0.91250 0.76729 0.94430 0.02034 0.23786 0.18207 1.17442 0.81416 0.75666 0.51286 0.91162 0.75818 0.93322 -0.02335 0.24346 0.11532 1.17442 0.81412 0.75587 0.53282 0.92426 0.75059 0.92617 0.04051 0.24374 0.05345 1.17440 0.81419 0.75359 0.52900 0.93434 0.76903 0.90421 0.14456 0.24699 -0.01319 0.50973 0.23262 0.51365 0.23239 0.51032 0.29786 0.51144 0.28275 0.51499 0.27549 0.51063 0.29766 0.51512 0.27272 0.50487 0.21690 0.50471 0.21917 0.47549 0.17542 0.51565 0.25922 0.50605 0.18862 0.51624 0.25969 0.51590 0.25850 0.51587 0.25692 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 O N N N 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 -0.250444 -0.391080 -0.298196 -0.449540 -0.182154 -0.433568 -0.374529 -0.378128 0.109340 0.495262 -0.454871 -0.355887 -0.196546 -0.215948 -0.257123 0.257647 0.253954 0.191820 0.205811 0.209522 0.191710 0.212155 0.278229 0.276115 0.349094 0.225132 0.305335 0.224076 0.225601 0.227211 0.00000 9.60938250e-01 3.46294530e-01 1.40838017e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4425 0.8802 3.5797 4.4221 -76.1909 -87.4031 -92.7326 2.3604 2.1522 -3.7045 9.2513 -1.9609 -7.2904 2.3604 2.1522 -3.7045 -35.5318 -7.5560 70.5125 26.6633 17.2188 25.7031 -18.3678 6.3653 9.4264 -12.3070 -4347.8398 -307.4133 -835.0859 -43.3911 198.7558 -107.4329 -18.9572 110.1492 -22.9721 -821.5076 -865.3764 -188.6603 -13.1412 26.3971 -38.2849 0 -666.7773952 5.077E-9 7.128E-5 6.8781064,-1.4578792,-5.4202272,1.7548778,1.6001034,-2.7541854 C01 [X(C11H15N3O1)] 0.9609382 0.3462945 1.4083802 @ 0.000054323 0.000004796 0.000226923 -0.000071915 -0.000013757 -0.000058564 -0.000131029 0.000097326 0.000074374 0.000067904 0.000073907 0.000050017 0.000166583 0.000032662 0.000100904 0.000189283 -0.000031310 0.000016901 0.000156232 0.000061815 0.000017177 -0.000018757 -0.000088531 -0.000190536 -0.000215987 -0.000126077 -0.000310462 -0.000105245 0.000012991 -0.000024697 0.000026935 0.000003218 -0.000018585 0.000048716 0.000007705 0.000042770 -0.000003774 -0.000005238 0.000021111 -0.000005576 -0.000029231 -0.000011267 -0.000003852 0.000017921 0.000019758 0.000001952 0.000005090 0.000010440 -0.000051738 -0.000011220 -0.000031119 -0.000032820 0.000001576 -0.000028423 -0.000042540 -0.000001654 0.000017770 0.000002705 0.000036817 -0.000001276 -0.000011224 0.000032400 0.000021944 0.000009205 0.000015438 0.000018858 -0.000005379 -0.000032834 0.000024816 0.000027101 -0.000041212 -0.000021298 -0.000012674 0.000001928 -0.000024349 0.000004126 0.000012883 0.000024760 -0.000027446 -0.000045690 0.000000795 0.000003044 0.000019497 0.000017564 -0.000008808 -0.000013104 0.000004829 -0.000009348 0.000001889 0.000008866 190.13719999999995 AuxInfo=1/0/N:15,13,14,11,12,8,7,6,10,5,9,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,15.1/rA:30O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s1s4s5;s4;s10;s10;s11;s12;s13s14;s5;s6;s6;s7;s7;s8;s8;s2;s3;s4;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000118317 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:15,13,14,11,12,8,7,6,10,5,9,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,15.1/rA:30O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s1s4s5;s4;s10;s10;s11;s12;s13s14;s5;s6;s6;s7;s7;s8;s8;s2;s3;s4;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7907.inp" -scrdir="/scratch/" chk=000118317-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 000118317 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 16 14 14 14 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 15.9949146 14.0030740 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 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 2 2 2 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 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| 0.000645 0.000162 0.108121 0.031577 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.519707e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.9356543309 180 420 180 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 190.13719999999995 AuxInfo=1/0/N:15,13,14,11,12,8,7,6,10,5,9,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,15.1/rA:30O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s1s4s5;s4;s10;s10;s11;s12;s13s14;s5;s6;s6;s7;s7;s8;s8;s2;s3;s4;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.662599 0.000000 4.531153 2.845528 0.000000 2.367586 2.670689 4.501955 0.000000 2.454838 1.494251 2.471473 2.437266 0.000000 3.186355 2.485250 1.473933 3.275408 1.553943 0.000000 4.928069 1.493290 2.441229 4.114063 2.504372 2.903491 0.000000 5.288530 2.483126 1.477313 4.617897 2.928694 2.441518 1.537906 0.000000 1.268520 2.502079 3.812747 1.386373 1.543333 2.511093 3.855929 4.296520 0.000000 3.033616 4.037476 5.842599 1.419299 3.825596 4.548628 5.474892 5.954058 2.535152 0.000000 4.430467 4.647380 6.629805 2.430663 4.818658 5.476331 5.971131 6.467583 3.765933 1.421913 0.000000 2.959208 5.118844 6.659811 2.493399 4.576794 5.249863 6.582093 7.013494 3.067489 1.421866 2.458576 0.000000 5.431676 6.049901 7.983108 3.729865 6.158872 6.779261 7.377813 7.853573 4.979609 2.455449 1.409380 2.836300 0.000000 4.320886 6.413780 8.006252 3.764881 5.970041 6.596673 7.874978 8.304053 4.474216 2.445270 2.816651 1.411495 2.440325 0.000000 5.396527 6.820327 8.601475 4.258616 6.654581 7.271382 8.233449 8.684984 5.274717 2.840432 2.449709 2.461668 1.414918 1.414001 0.000000 2.611207 2.184141 2.763278 3.297119 1.110944 2.167866 2.870651 3.411120 2.154225 4.612432 5.704108 5.169527 7.003155 6.575830 7.385699 0.000000 2.977840 3.428908 2.120918 3.769387 2.170761 1.102869 3.893441 3.397572 2.758648 4.904888 5.995651 5.325228 7.206933 6.661510 7.503541 2.419945 0.000000 3.456077 2.776710 2.165796 2.989560 2.176953 1.118873 3.323633 2.727545 2.662519 4.101013 4.863445 4.897328 6.121819 6.145854 6.683804 3.076972 1.802688 0.000000 5.181736 2.168811 2.701568 4.790218 2.836390 3.343661 1.113360 2.157213 4.281080 6.179106 6.803265 7.167984 8.204049 8.505122 8.973577 2.757644 4.146192 4.035419 0.000000 5.767589 2.118456 3.408005 4.590630 3.436314 3.883501 1.105382 2.182079 4.612508 5.840700 6.094093 7.069508 7.468010 8.275612 8.463074 3.870001 4.924079 4.104548 1.803080 0.000000 5.512523 2.766222 2.170439 4.458121 3.331764 2.726736 2.172386 1.118284 4.433455 5.662495 5.987950 6.808367 7.327561 8.005331 8.245086 4.078098 3.738184 2.533722 3.078593 2.468580 0.000000 6.305558 3.435135 2.119998 5.710685 3.927066 3.394879 2.169499 1.104497 5.357520 7.048308 7.517865 8.115938 8.901515 9.407218 9.769104 4.232969 4.225369 3.733207 2.439912 2.538145 1.802782 0.000000 3.818893 1.032053 3.781144 2.810681 2.086597 3.391345 2.085394 3.385090 2.743050 4.045416 4.608841 5.096996 5.962138 6.341347 6.721077 2.475101 4.221496 3.718848 2.467416 2.418608 3.703837 4.224134 0.000000 5.192944 3.844559 1.026593 5.289463 3.387009 2.100217 3.363519 2.110859 4.596617 6.560844 7.340539 7.312056 8.652571 8.627271 9.237545 3.638954 2.400145 2.581607 3.585745 4.240135 2.596533 2.404957 4.800081 0.000000 3.207259 2.076654 4.170640 1.035250 2.406435 3.189207 3.421553 3.977032 2.014628 2.123433 2.604220 3.413033 4.009854 4.568072 4.819216 3.390038 3.946888 2.831385 4.241177 3.736867 3.717174 5.040783 2.301192 4.998342 0.000000 4.928412 4.274590 6.354785 2.641497 4.760681 5.385249 5.446800 5.961578 4.024357 2.184693 1.097535 3.452062 2.176833 3.914185 3.443708 5.713982 6.078089 4.736446 6.357409 5.404621 5.397955 6.952518 4.258970 7.081924 2.363048 0.000000 2.236200 5.131624 6.402630 2.732708 4.308866 4.962211 6.567841 6.961261 2.773130 2.174949 3.443613 1.091933 3.928155 2.189305 3.456661 4.720604 4.841505 4.790118 7.023196 7.198763 6.900366 8.047781 5.141745 7.022662 3.758967 4.347704 0.000000 6.465222 6.697409 8.685476 4.599771 6.981481 7.570209 7.933430 8.409223 5.916935 3.445079 2.170207 3.932046 1.095762 3.436841 2.181803 7.868427 8.080826 6.851054 8.813003 7.887858 7.793850 9.412630 6.594164 9.346237 4.695903 2.498662 5.023872 0.000000 4.747953 7.279117 8.727181 4.653400 6.686895 7.281003 8.747000 9.151228 5.151662 3.434350 3.912607 2.165909 3.435096 1.095965 2.177814 7.185956 7.203000 6.892589 9.311443 9.215587 8.905652 10.254923 7.200310 9.308253 5.532805 5.010139 2.511941 4.345719 0.000000 6.411090 7.904629 9.677910 5.353772 7.747488 8.342086 9.310727 9.755135 6.354363 3.935668 3.442734 3.452651 2.183145 2.183759 1.095238 8.466574 8.546284 7.728182 10.058250 9.508491 9.281856 10.835102 7.784362 10.293110 5.895528 4.348971 4.362417 2.518220 2.514501 0.000000 C11H15N3O 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 0 190.13719999999995 AuxInfo=1/0/N:15,13,14,11,12,8,7,6,10,5,9,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,15.1/rA:30O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s1s4s5;s4;s10;s10;s11;s12;s13s14;s5;s6;s6;s7;s7;s8;s8;s2;s3;s4;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4886657 0.2774835 0.2517375 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= 7260 NPrTT= 36945 LenC2= 6574 LenP2D= 21958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.91D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -666.501895705566 -666.427768235052 0.074127470514 -666.676524794721 -0.248756559669 -666.685053355987 -0.008528561266 -666.771449177425 -0.086395821438 -666.776964481703 -0.005515304279 -666.777252775973 -0.000288294270 -666.777343972116 -0.000091196143 -666.777349837875 -0.000005865759 -666.777441050935 -0.000091213060 -666.777441567090 -0.000000516155 -666.777441466173 0.000000100918 -666.777441729242 -0.000000263069 -666.777441762344 -0.000000033103 -666.777441763354 -0.000000001010 -666.777441763649 -0.000000000295 -666.777441763644 0.000000000005 -666.777441764 17 6.634537487478e+02 -3.471062828432e+03 1.181895983590e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.39D-15 1.08D-09 XBig12= 3.26D+02 1.22D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 8.51D+01 2.07D+00. 90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 3.00D-01 7.96D-02. 90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 7.03D-05 8.16D-04. 55 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 2.10D-08 2.34D-05. 5 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 1.71D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 7.65D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 422 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.288 4.529 141.367 -6.941 -2.313 85.159 319.439 17.611 298.012 -19.665 -13.703 132.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1505.400S Tue Oct 3 13:06:59 2017 -18.73471 -14.03259 -14.00637 -13.98915 -9.99934 -9.95028 -9.94098 -9.93132 -9.92865 -9.92852 -9.90656 -9.90602 -9.90207 -9.89991 -9.89499 -0.94672 -0.86617 -0.85242 -0.81019 -0.76646 -0.71064 -0.67435 -0.67120 -0.62867 -0.59735 -0.56603 -0.55209 -0.51942 -0.50035 -0.49121 -0.47819 -0.44132 -0.43151 -0.42345 -0.41850 -0.40399 -0.39213 -0.38387 -0.37666 -0.37207 -0.36505 -0.35827 -0.34553 -0.32715 -0.32133 -0.31530 -0.30949 -0.30200 -0.29989 -0.26364 -0.22320 -0.20593 -0.19632 -0.19206 -0.17780 -0.04987 -0.03448 0.00110 0.04766 0.06329 0.08762 0.09366 0.09998 0.10831 0.11118 0.11920 0.13076 0.13520 0.13860 0.14128 0.14833 0.14990 0.15813 0.16034 0.16983 0.17629 0.18914 0.19327 0.20141 0.21040 0.21502 0.22382 0.23084 0.24168 0.26438 0.26879 0.27785 0.28304 0.29275 0.29594 0.30374 0.31456 0.31638 0.32001 0.33467 0.33966 0.35224 0.35911 0.36294 0.37097 0.37474 0.38634 0.39159 0.39438 0.40327 0.40920 0.42118 0.42615 0.43458 0.44078 0.45425 0.47153 0.47257 0.47940 0.49432 0.51293 0.52628 0.55266 0.56317 0.59258 0.60190 0.62418 0.62816 0.64151 0.66134 0.68611 0.71015 0.72419 0.73370 0.79575 0.79757 0.80873 0.81390 0.87752 0.87955 0.89010 0.90705 0.91262 0.91830 0.92767 0.94604 0.96718 0.98075 1.00175 1.01619 1.02939 1.05497 1.06103 1.10964 1.11664 1.12258 1.15305 1.17506 1.18103 1.19939 1.21110 1.28528 1.28940 1.35877 1.40843 1.45301 1.47359 1.50192 1.52805 1.73946 22.30058 22.43133 22.51988 22.54976 22.56091 22.60052 22.61798 22.63641 22.65480 22.68066 22.77357 31.48275 31.49885 31.52698 41.57406 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 O N N N 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 -0.250511 -0.391239 -0.298295 -0.449585 -0.181794 -0.433614 -0.374469 -0.378267 0.109379 0.495248 -0.454845 -0.355836 -0.196593 -0.215945 -0.257092 0.257575 0.253945 0.191837 0.205832 0.209537 0.191765 0.212180 0.278242 0.276150 0.349118 0.225092 0.305299 0.224097 0.225590 0.227197 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 O N N N C C C C C C C C C C C -0.250511 -0.112996 -0.022145 -0.100467 0.075781 0.012168 0.040901 0.025678 0.109379 0.495248 -0.229753 -0.050538 0.027504 0.009646 -0.029895 0.00000 8.99299808e-01 -1.47306118e+00 2.21816282e-01 2.04288244e+02 4.52946262e+00 1.41366994e+02 -6.94116379e+00 -2.31312378e+00 8.51585886e+01 -17.6260 -0.0005 0.0002 0.0006 6.5166 9.6760 44.0315 47.7118 72.6318 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.3514 47.5774 72.5853 94.7856 148.0647 199.8391 219.7629 241.8997 289.3848 325.8681 344.3582 393.9534 409.2888 430.8451 491.7652 509.1607 518.7158 546.2501 614.4677 637.4637 677.3715 698.0956 729.1660 758.0377 770.9614 832.7113 840.9494 843.4144 876.5463 890.6222 921.1570 942.6273 959.4720 973.9390 977.0965 985.5910 1000.9789 1027.7361 1054.4024 1083.5765 1088.7021 1107.3324 1122.2848 1160.3471 1171.5187 1186.6836 1192.0457 1201.5131 1235.6569 1250.6661 1259.3999 1284.9435 1313.4077 1321.6268 1323.6391 1361.4715 1384.5449 1386.9759 1427.7425 1434.3431 1453.8746 1457.8314 1465.8473 1467.8597 1484.9932 1517.5995 1595.5882 1615.1952 1622.6438 2869.1533 2876.6000 2930.2474 2966.4718 3043.2055 3052.7364 3070.9680 3115.2307 3130.7947 3143.4534 3163.6089 3188.6139 3332.8326 3404.0571 3474.0843 3.5657 4.5701 3.8202 6.3497 4.0944 4.5629 4.0077 2.2015 4.8235 6.6064 2.6182 3.1148 2.9354 2.8602 3.1142 2.9514 2.9111 2.5751 6.4259 2.1935 3.6837 1.8894 3.5671 1.7944 1.7833 2.5478 2.6598 1.4248 2.2875 1.2808 1.4504 3.0323 2.1520 1.4003 2.6925 5.7571 1.3052 2.0865 1.8767 1.8583 1.5661 2.2588 2.6986 3.8518 1.0506 1.1170 1.3432 2.0547 1.3362 1.3549 1.9390 1.2716 1.2927 1.2439 1.3450 1.3413 3.3158 1.8278 1.3046 2.2871 1.1794 1.1689 1.1307 1.1109 2.2020 2.3194 5.5931 5.7070 7.0111 1.0707 1.0696 1.0671 1.0834 1.0950 1.0897 1.0904 1.0876 1.0871 1.0937 1.0997 1.0956 1.0768 1.0741 1.0757 0.0039 0.0061 0.0119 0.0336 0.0529 0.1074 0.1140 0.0759 0.2380 0.4133 0.1829 0.2848 0.2897 0.3128 0.4437 0.4508 0.4615 0.4527 1.4295 0.5252 0.9958 0.5425 1.1174 0.6075 0.6245 1.0409 1.1083 0.5971 1.0355 0.5986 0.7251 1.5875 1.1672 0.7826 1.5146 3.2949 0.7705 1.2985 1.2293 1.2855 1.0936 1.6319 2.0026 3.0555 0.8496 0.9268 1.1246 1.7476 1.2021 1.2486 1.8120 1.2370 1.3139 1.2801 1.3884 1.4649 3.7450 2.0716 1.5668 2.7723 1.4688 1.4637 1.4315 1.4103 2.8610 3.1473 8.3897 8.7722 10.8764 5.1930 5.2150 5.3983 5.6171 5.9748 5.9833 6.0589 6.2189 6.2782 6.3672 6.4847 6.5628 7.0475 7.3328 7.6492 0.0451 0.6758 0.6874 2.3100 1.8818 6.7097 5.9898 6.8602 0.9242 3.3504 3.4815 0.5163 0.0391 23.2616 4.0189 13.0295 18.0980 160.1049 1.4939 34.5028 6.6040 39.0799 20.6911 47.6643 82.5599 15.5743 0.1378 8.7590 4.3764 62.8010 27.4976 5.3510 0.4426 0.2335 2.3360 1.0104 3.3009 7.9229 2.2013 9.1934 14.5015 25.0210 10.3611 61.0160 0.6466 2.3793 8.5255 9.8300 1.5182 8.3152 0.2462 5.9636 28.3300 39.6396 26.3203 11.1100 20.3992 8.5060 17.5887 78.4217 0.3430 5.8343 9.8301 7.1569 6.4127 559.9822 37.0416 103.7675 142.9241 61.3772 108.9800 105.9621 43.4990 39.8797 56.2546 15.7909 11.5329 1.0838 33.9128 26.4447 7.6605 189.1266 0.2246 0.1559 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 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