Gaussian 09 GINC-KIMIK2029 CBGUSER 000254615 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:8,6,13,11,12,9,10,4,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28ONCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s2;s6;s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16986.inp" -scrdir="/scratch/" chk=000254615.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 000254615 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 16 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 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 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 3 5 3 4 7 6 14 5 15 16 17 18 8 19 20 9 10 21 22 23 11 24 12 25 13 26 13 27 28 1.4467 1.447 1.4994 1.497 1.4276 1.5363 1.1142 1.5406 1.1112 1.1099 1.1016 1.1012 1.5235 1.1086 1.1077 1.4112 1.4141 1.0956 1.0995 1.0958 1.3947 1.0879 1.3937 1.0869 1.3976 1.0899 1.399 1.0901 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 1 1 1 2 2 6 2 2 2 5 5 15 1 1 1 4 4 17 3 3 3 8 8 19 2 2 9 6 6 6 21 21 22 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 4 7 7 2 6 14 6 14 14 5 15 16 15 16 16 4 17 18 17 18 18 8 19 20 19 20 20 9 10 10 21 22 23 22 23 23 11 24 24 12 25 25 13 26 26 13 27 27 12 28 28 109.7015 106.9702 118.6983 119.2202 105.6157 110.5742 103.5585 109.6121 114.1735 112.882 105.5182 107.4985 112.7704 111.8004 112.0129 107.2243 106.2136 104.3649 107.4997 114.1653 113.299 110.5745 110.7891 109.4595 109.8312 110.7931 110.2147 105.6251 121.4991 118.9755 119.2407 112.0911 110.9234 111.1938 107.4501 107.4704 107.4946 119.9708 120.4328 119.5961 119.8387 120.6538 119.4984 120.7472 119.4422 119.8106 120.8283 119.4452 119.7264 119.3733 120.3481 120.2784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 3 4 4 4 7 7 7 3 3 3 7 7 7 3 3 4 4 1 1 1 2 2 2 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 2 2 10 10 2 2 9 9 7 7 24 24 7 7 25 25 9 9 26 26 10 10 27 27 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 6 14 4 17 18 1 6 14 1 6 14 5 15 16 5 15 16 9 10 9 10 8 19 20 8 19 20 8 19 20 1 17 18 1 17 18 1 17 18 21 22 23 21 22 23 21 22 23 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 28 25.2224 -93.2785 145.5398 -17.8191 -138.7869 103.7538 -22.4102 96.7303 -135.5065 116.0874 -124.7721 2.9911 11.6631 -107.7869 134.2398 -126.5778 113.9721 -4.0011 -150.3113 35.8657 -16.8806 169.2963 -69.9244 167.6055 52.0687 174.0368 51.5666 -63.9701 45.5571 -76.9131 167.5502 3.2594 117.6944 -114.5276 119.8206 -125.7444 2.0336 -119.8012 -5.3662 122.4118 -65.2677 54.8423 174.4088 56.4227 176.5327 -63.9008 172.9638 -66.9262 52.6403 -173.9234 5.8988 -0.1164 179.7059 174.2161 -4.683 0.2515 -178.6476 -0.1698 179.9276 -179.9935 0.1039 -0.1035 -179.9775 178.8083 -1.0656 0.3187 -179.8293 -179.7791 0.0729 -0.181 179.9669 179.6926 -0.1595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5558 LenP2D= 19078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.81D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00280 0.00412 0.00445 0.01050 0.01726 0.01802 0.01985 0.02058 0.02105 0.02116 0.02133 0.02140 0.02145 0.02294 0.03557 0.03989 0.04315 0.04578 0.04839 0.05564 0.05612 0.05742 0.06021 0.06673 0.07970 0.08278 0.08334 0.08804 0.11147 0.11429 0.12121 0.15340 0.15898 0.15974 0.16000 0.16004 0.16009 0.16041 0.16116 0.16123 0.19578 0.21936 0.21984 0.22038 0.22389 0.23360 0.23706 0.26582 0.27614 0.28862 0.30048 0.31623 0.32125 0.32452 0.32577 0.32799 0.32908 0.33528 0.33584 0.33682 0.33972 0.34185 0.34611 0.34813 0.34850 0.34983 0.35259 0.35602 0.37265 0.39087 0.41048 0.43006 0.44057 0.45860 0.46053 0.48158 0.51285 RFO step: Lambda=-2.05833475D-07. 1 2 3 0.00120919 0.00000117 0.00000000 0.00000373 0.00000370 0.00000370 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 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 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 2.78923 2.79354 2.80685 2.79013 2.64503 2.91802 2.09550 2.91696 2.09176 2.09863 2.07920 2.09508 2.91391 2.09199 2.09196 2.70121 2.70311 2.09139 2.08651 2.08744 2.66325 2.06841 2.66279 2.06871 2.67222 2.07201 2.67308 2.07197 2.06871 1.84352 1.93628 2.15571 2.14060 1.81565 1.94271 1.84559 1.97794 1.94286 1.93161 1.78157 1.95334 1.93859 1.94889 1.94888 1.89206 1.81770 1.87024 1.93040 1.98457 1.94113 1.91622 1.95534 1.89601 1.89120 1.93057 1.92965 1.85789 2.10354 2.12020 2.05940 1.94202 1.92836 1.93877 1.88196 1.87982 1.89083 2.10602 2.09583 2.08133 2.10413 2.10216 2.07690 2.11273 2.07726 2.09320 2.11421 2.07609 2.09288 2.06986 2.10693 2.10640 0.51101 -1.62498 2.55954 -0.65151 -2.75955 1.43541 -0.17423 1.93836 -2.15408 2.63784 -1.53276 0.65798 -0.21249 -2.29882 1.86694 -3.02790 1.16895 -0.94847 -2.95940 0.19255 -0.18493 2.96703 -1.16925 2.97594 0.96425 3.07461 0.93661 -1.07507 0.87785 -1.26014 3.01135 0.51978 2.54945 -1.55985 2.60924 -1.64428 0.52961 -1.55238 0.47729 2.65118 -1.09172 0.99825 3.09724 1.02650 3.11647 -1.06772 3.08003 -1.11318 0.98581 -3.13394 0.00590 -0.00236 3.13749 3.13739 -0.00177 0.00591 -3.13325 -0.00103 3.14158 -3.14089 0.00173 -0.00618 3.13846 3.13302 -0.00552 0.00093 3.14087 3.14149 -0.00176 0.00268 -3.13727 3.14119 0.00124 0.00024 -0.00002 -0.00006 0.00002 0.00007 -0.00005 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00001 0.00001 0.00001 0.00005 0.00001 0.00004 0.00001 0.00001 0.00000 0.00002 -0.00006 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -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 0.00027 -0.00006 -0.00012 0.00007 0.00016 -0.00007 0.00004 -0.00011 -0.00002 0.00010 0.00000 -0.00004 -0.00003 0.00007 -0.00003 0.00003 -0.00011 -0.00006 -0.00004 -0.00005 -0.00007 -0.00005 -0.00003 -0.00003 -0.00006 -0.00002 -0.00009 -0.00002 -0.00004 -0.00001 -0.00005 -0.00028 -0.00015 0.00006 -0.00012 -0.00013 0.00001 0.00016 0.00001 0.00000 0.00007 -0.00002 0.00002 -0.00007 0.00000 -0.00009 0.00002 -0.00012 0.00001 0.00004 0.00012 0.00004 -0.00003 0.00007 -0.00010 0.00009 -0.00007 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00006 -0.00004 0.00003 0.00008 0.00000 -0.00004 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00044 -0.00042 -0.00029 -0.00013 -0.00011 -0.00020 0.00092 0.00082 0.00097 -0.00088 -0.00098 -0.00083 -0.00098 -0.00104 -0.00108 0.00082 0.00076 0.00073 0.00140 0.00134 -0.00059 -0.00065 0.00078 0.00090 0.00096 0.00078 0.00090 0.00096 0.00055 0.00067 0.00073 0.00070 0.00067 0.00087 0.00079 0.00077 0.00097 0.00076 0.00073 0.00093 0.00039 0.00035 0.00042 0.00031 0.00027 0.00034 0.00021 0.00017 0.00024 -0.00029 -0.00058 -0.00024 -0.00053 0.00026 0.00059 0.00020 0.00053 0.00005 0.00002 0.00034 0.00031 0.00002 0.00002 -0.00031 -0.00030 0.00018 0.00023 0.00020 0.00026 -0.00021 -0.00027 -0.00021 -0.00027 0.00064 -0.00004 -0.00010 0.00003 0.00015 -0.00018 -0.00002 -0.00004 0.00000 -0.00015 0.00004 0.00007 -0.00004 -0.00002 0.00007 -0.00005 -0.00001 0.00013 0.00001 0.00005 0.00005 0.00004 0.00013 0.00002 0.00010 0.00003 0.00006 0.00002 0.00006 -0.00032 0.00000 -0.00025 -0.00017 -0.00001 -0.00027 -0.00014 0.00029 -0.00006 0.00015 -0.00005 -0.00020 -0.00002 0.00011 0.00008 0.00007 0.00008 0.00007 0.00014 -0.00004 -0.00005 -0.00016 0.00004 0.00012 -0.00002 -0.00001 -0.00004 -0.00009 -0.00002 -0.00009 0.00010 0.00007 -0.00006 -0.00001 -0.00001 -0.00001 0.00002 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0.00024 -0.00030 -0.00019 -0.00039 -0.00029 2.79014 2.79344 2.80663 2.79023 2.64534 2.91777 2.09552 2.91681 2.09174 2.09857 2.07924 2.09511 2.91384 2.09204 2.09199 2.70119 2.70300 2.09146 2.08647 2.08744 2.66323 2.06840 2.66290 2.06869 2.67227 2.07202 2.67305 2.07196 2.06872 1.84318 1.93621 2.15514 2.14025 1.81570 1.94231 1.84532 1.97824 1.94296 1.93177 1.78151 1.95321 1.93855 1.94902 1.94889 1.89213 1.81768 1.87033 1.93042 1.98454 1.94113 1.91617 1.95543 1.89610 1.89125 1.93047 1.92969 1.85773 2.10353 2.12011 2.05950 1.94206 1.92833 1.93869 1.88191 1.87984 1.89093 2.10600 2.09582 2.08136 2.10408 2.10224 2.07685 2.11269 2.07732 2.09318 2.11418 2.07609 2.09291 2.06990 2.10687 2.10641 0.51076 -1.62541 2.55931 -0.65199 -2.76003 1.43492 -0.17329 1.93902 -2.15289 2.63566 -1.53522 0.65605 -0.21371 -2.30011 1.86568 -3.02599 1.17080 -0.94659 -2.95765 0.19530 -0.18661 2.96634 -1.16807 2.97714 0.96557 3.07579 0.93781 -1.07375 0.87854 -1.25944 3.01218 0.52095 2.55070 -1.55869 2.61029 -1.64315 0.53065 -1.55113 0.47861 2.65241 -1.09059 0.99932 3.09837 1.02772 3.11764 -1.06650 3.08101 -1.11225 0.98679 -3.13343 0.00634 -0.00281 3.13696 3.13694 -0.00202 0.00643 -3.13253 -0.00102 -3.14157 -3.14080 0.00183 -0.00633 3.13841 3.13267 -0.00578 0.00129 3.14113 -3.14135 -0.00151 0.00238 -3.13746 3.14079 0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000026 0.005221 0.001209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.274110e-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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 3 5 3 4 7 6 14 5 15 16 17 18 8 19 20 9 10 21 22 23 11 24 12 25 13 26 13 27 28 1.476 1.4783 1.4853 1.4765 1.3997 1.5441 1.1089 1.5436 1.1069 1.1105 1.1003 1.1087 1.542 1.107 1.107 1.4294 1.4304 1.1067 1.1041 1.1046 1.4093 1.0946 1.4091 1.0947 1.4141 1.0965 1.4145 1.0964 1.0947 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 3 4 1 1 1 2 2 6 2 2 2 5 5 15 1 1 1 4 4 17 3 3 3 8 8 19 2 2 9 6 6 6 21 21 22 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 4 7 7 2 6 14 6 14 14 5 15 16 15 16 16 4 17 18 17 18 18 8 19 20 19 20 20 9 10 10 21 22 23 22 23 23 11 24 24 12 25 25 13 26 26 13 27 27 12 28 28 105.6259 110.9407 123.5129 122.6473 104.029 111.309 105.7448 113.3278 111.3178 110.6733 102.0765 111.9182 111.0731 111.663 111.6624 108.407 104.1466 107.157 110.6036 113.7076 111.2188 109.7914 112.033 108.6335 108.3579 110.6137 110.5607 106.4492 120.5241 121.4782 117.9951 111.2693 110.4871 111.0831 107.8281 107.7059 108.3366 120.6663 120.0819 119.2517 120.5577 120.4447 118.9975 121.0504 119.0181 119.9314 121.1355 118.9511 119.9132 118.594 120.718 120.6879 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 3 3 3 4 4 4 7 7 7 3 3 3 7 7 7 3 3 4 4 1 1 1 2 2 2 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 2 2 10 10 2 2 9 9 7 7 24 24 7 7 25 25 9 9 26 26 10 10 27 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 6 14 4 17 18 1 6 14 1 6 14 5 15 16 5 15 16 9 10 9 10 8 19 20 8 19 20 8 19 20 1 17 18 1 17 18 1 17 18 21 22 23 21 22 23 21 22 23 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 29.2787 -93.1047 146.651 -37.3285 -158.1103 82.2432 -9.9824 111.0597 -123.4198 151.1371 -87.8208 37.6997 -12.1748 -131.7128 106.968 -173.4861 66.9759 -54.3433 -169.5611 11.0326 -10.5957 169.998 -66.993 170.5089 55.2477 176.162 53.6639 -61.5972 50.2971 -72.2009 172.5379 29.7811 146.0726 -89.3728 149.4985 -94.21 30.3446 -88.9447 27.3468 151.9014 -62.5511 57.1954 177.459 58.814 178.5605 -61.176 176.4729 -63.7806 56.4829 -179.5616 0.3381 -0.135 179.7647 179.7594 -0.1014 0.3386 -179.5222 -0.0592 -180.0005 -179.9597 0.0989 -0.3542 179.8208 179.5086 -0.3165 0.0531 179.9586 -180.006 -0.1006 0.1533 -179.7521 179.9767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:8,6,13,11,12,9,10,4,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28ONCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s2;s6;s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347170 0.000000 1.446743 1.499423 0.000000 2.390021 1.497025 2.408253 0.000000 1.446962 2.418431 2.366053 1.540648 0.000000 2.452636 2.480898 1.536296 3.262298 3.204900 0.000000 3.416358 1.427598 2.518354 2.523033 3.571037 3.608701 0.000000 3.036984 3.831870 2.518458 4.574699 4.118554 1.523480 4.834611 0.000000 4.388108 2.476847 3.774954 2.920855 4.165617 4.888516 1.411206 6.181084 0.000000 4.085092 2.448180 2.940583 3.807730 4.636354 3.850108 1.414087 4.808468 2.437362 0.000000 5.617426 3.743106 4.920925 4.314858 5.513633 6.021694 2.429668 7.239254 1.394729 2.798827 0.000000 5.384165 3.722994 4.318539 4.951316 5.872204 5.221223 2.429663 6.119572 2.796979 1.393705 2.414260 0.000000 6.044030 4.237959 5.150075 5.166569 6.250117 6.170947 2.814341 7.224138 2.427322 2.428560 1.397648 1.398971 0.000000 2.022456 2.204086 1.114204 3.299180 3.206793 2.220998 2.652374 2.708562 3.968106 2.591778 4.890913 3.867875 4.861062 0.000000 3.158746 2.115702 3.042335 1.111196 2.209051 3.419703 3.184250 4.821733 3.497953 4.433257 4.859208 5.563355 5.750101 4.059117 0.000000 3.159608 2.181538 3.277438 1.109893 2.210723 4.312103 2.634106 5.604914 2.477587 4.028455 3.803995 4.944779 4.866937 3.976567 1.788020 0.000000 2.024377 3.187572 3.171127 2.230835 1.101587 4.202598 4.066751 4.970579 4.434891 5.148974 5.699580 6.263966 6.507994 3.781360 3.011084 2.409612 0.000000 2.065116 3.156555 2.961829 2.220004 1.101229 3.305701 4.459976 4.102878 5.082508 5.498712 6.461697 6.789276 7.211284 3.910989 2.389247 2.986669 1.810753 0.000000 3.394154 2.656107 2.173467 3.692514 4.027783 1.108597 3.518172 2.179243 4.798034 3.550697 5.798756 4.827577 5.822737 2.670333 3.707309 4.673000 5.045812 4.186898 0.000000 2.654049 2.760975 2.177571 3.058110 2.949249 1.107690 4.089528 2.171218 5.195358 4.617493 6.442368 5.989710 6.789101 3.119138 2.919824 4.166379 4.023994 2.720401 1.765632 0.000000 3.535648 4.165444 2.833307 5.149730 4.788855 2.185558 4.893083 1.095564 6.292783 4.558396 7.193772 5.752593 6.975058 2.584971 5.524513 6.097925 5.554950 4.960677 2.522963 3.095118 0.000000 2.695317 4.155612 2.734464 4.639725 3.826853 2.173969 5.229167 1.099456 6.508806 5.343371 7.627138 6.668488 7.706203 2.917868 4.990559 5.630156 4.526840 3.741756 3.096459 2.565771 1.769598 0.000000 3.978889 4.647385 3.478993 5.314430 4.894104 2.174591 5.698817 1.095802 7.029402 5.665751 8.095849 6.955686 8.075200 3.764958 5.368212 6.392630 5.803123 4.678596 2.556780 2.477181 1.766881 1.770294 0.000000 4.451794 2.724751 4.107423 2.571344 3.876031 5.190958 2.174966 6.549294 1.087943 3.428688 2.151211 3.884856 3.408055 4.514504 3.042280 1.813318 4.048029 4.723024 5.220251 5.281984 6.820384 6.778979 7.363815 0.000000 3.914606 2.679714 2.633170 4.153751 4.739439 3.286406 2.179009 4.009471 3.428578 1.086855 3.885439 2.148348 3.407424 2.088848 4.738015 4.612448 5.353801 5.495692 2.947450 4.219368 3.613411 4.629788 4.839852 4.337959 0.000000 6.448997 4.622803 5.875228 4.945747 6.173366 6.988879 3.414904 8.249188 2.151174 3.888721 1.089896 3.403006 2.157743 5.904511 5.421008 4.245655 6.249657 7.104906 6.785440 7.321022 8.249275 8.599436 9.099481 2.467781 4.975303 0.000000 6.085872 4.595049 4.961193 5.915163 6.738778 5.728759 3.415853 6.434816 3.887050 2.150432 3.402388 1.090073 2.158177 4.348079 6.518036 5.985905 7.149813 7.631744 5.259050 6.601880 5.899982 7.038946 7.227097 4.974915 2.464807 4.303712 0.000000 7.095978 5.323524 6.208298 6.226872 7.310950 7.209994 3.900289 8.218146 3.410868 3.411160 2.160190 2.160644 1.085948 5.853480 6.793315 5.864016 7.519751 8.284180 6.815221 7.852407 7.900330 8.716547 9.059342 4.302281 4.300142 2.488166 2.487047 0.000000 1.5252761 0.5050697 0.4088654 -9.93864 -9.89653 -9.89606 -9.89307 -9.89258 -9.89211 -9.88698 -9.87654 -0.96785 -0.84803 -0.76621 -0.72231 -0.68629 -0.67310 -0.65827 -0.59079 -0.57862 -0.54587 -0.52629 -0.51737 -0.48966 -0.44421 -0.43465 -0.42220 -0.41430 -0.39540 -0.38948 -0.37794 -0.37470 -0.36981 -0.35925 -0.34405 -0.32655 -0.31933 -0.31260 -0.30653 -0.29920 -0.29250 -0.27664 -0.24884 -0.22166 -0.20494 -0.16835 -0.02939 -0.01484 0.04968 0.07053 0.08126 0.09095 0.09554 0.10684 0.11640 0.12106 0.12623 0.13288 0.14273 0.14447 0.15058 0.16417 0.17510 0.18064 0.18395 0.19319 0.20113 0.20744 0.21319 0.21890 0.22753 0.23467 0.24831 0.25596 0.25966 0.27426 0.28065 0.28387 0.29721 0.30183 0.31377 0.32869 0.33260 0.33336 0.34995 0.35481 0.37691 0.37806 0.38265 0.38933 0.39637 0.40064 0.41195 0.41605 0.42632 0.42829 0.43823 0.44916 0.46776 0.47451 0.48357 0.49600 0.50501 0.52776 0.55684 0.59397 0.60482 0.63367 0.65251 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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0.16329 1.17431 0.81420 0.73436 0.63568 0.89171 0.80988 0.93999 0.10596 0.11205 0.19541 1.17439 0.81417 0.74912 0.59604 0.92582 0.77290 0.90337 0.12886 0.09246 0.17339 1.17429 0.81422 0.72971 0.58634 0.89370 0.89407 0.88182 0.12205 0.12925 0.13393 1.17441 0.81404 0.76995 0.29864 0.83792 0.94212 0.79321 -0.10944 -0.17365 0.16282 1.17421 0.81435 0.72518 0.67555 0.90314 0.90597 0.91628 0.19312 0.19014 0.20466 1.17429 0.81410 0.74647 0.52083 0.91560 0.91565 0.82098 0.06970 0.15820 0.25691 1.17430 0.81410 0.74840 0.51853 0.92923 0.90444 0.81534 0.11160 0.12475 0.25001 1.17439 0.81410 0.75606 0.51295 0.92435 0.92732 0.76675 0.06438 0.06982 0.22489 1.17440 0.81410 0.75606 0.51159 0.91842 0.93261 0.76715 -0.01125 0.12512 0.23766 1.17434 0.81419 0.75119 0.51303 0.93371 0.90529 0.79607 0.15045 -0.00921 0.24027 0.51364 0.24732 0.51340 0.24667 0.51313 0.26825 0.51684 0.25301 0.51956 0.26836 0.51079 0.26562 0.51345 0.27938 0.51504 0.27531 0.51034 0.24893 0.51481 0.26454 0.52086 0.27183 0.52046 0.24815 0.51968 0.25629 0.51959 0.25572 0.52029 0.24951 -0.6085 1.0286 -1.0583 1.5963 -77.6709 -68.4379 -83.3875 -1.2088 5.2871 -2.8936 -1.1721 8.0608 -6.8887 -1.2088 5.2871 -2.8936 35.5821 18.1980 0.6137 3.5591 9.0708 -4.7426 -3.3000 3.1602 3.8328 -3.3455 -2554.6842 -863.2203 -241.4074 -87.3254 -25.3584 -98.1048 6.5707 -93.0376 13.9219 -551.4008 -511.8275 -186.2229 -9.6418 -28.2718 -29.8382 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 0 162.12379999999996 AuxInfo=1/0/N:8,6,13,11,12,9,10,4,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28ONCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s2;s6;s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334021 0.000000 1.475999 1.485323 0.000000 2.383982 1.476473 2.440030 0.000000 1.478279 2.348677 2.353574 1.543590 0.000000 2.493882 2.531212 1.544148 3.493584 3.201390 0.000000 3.630784 1.399690 2.541858 2.523654 3.705098 3.388383 0.000000 3.076964 3.891261 2.559008 4.772508 4.135829 1.541975 4.730114 0.000000 4.689396 2.456569 3.837536 2.931142 4.406209 4.702208 1.429419 6.110596 0.000000 4.324661 2.469048 2.976159 3.831825 4.777587 3.515832 1.430425 4.607169 2.451302 0.000000 5.984367 3.744474 5.003723 4.338043 5.804925 5.764347 2.466664 7.116421 1.409333 2.820127 0.000000 5.704003 3.751701 4.382334 4.985291 6.088572 4.853470 2.465996 5.886868 2.818211 1.409090 2.432114 0.000000 6.429056 4.267455 5.242689 5.209173 6.539609 5.846244 2.867818 7.040469 2.457985 2.459201 1.414079 1.414534 0.000000 2.072791 2.152525 1.108889 3.221103 3.230372 2.196141 2.757460 2.746898 4.102196 2.779187 5.085659 4.100669 5.104556 0.000000 3.317602 2.150664 3.276215 1.106913 2.206668 4.007707 2.914017 5.401323 2.958419 4.288400 4.316701 5.309867 5.341467 4.155967 0.000000 2.902408 2.142993 3.103095 1.110546 2.209423 4.392432 2.821424 5.575315 2.921644 4.131647 4.236824 5.138213 5.201316 3.603598 1.798581 0.000000 2.086984 3.283234 3.277324 2.226875 1.100266 4.211495 4.562724 4.961397 5.110361 5.677484 6.499794 6.949873 7.321079 3.985437 2.821237 2.444059 0.000000 2.137271 2.863465 2.798920 2.202403 1.108668 3.101677 4.209723 4.029593 4.915349 5.236615 6.304330 6.555804 7.029396 3.828294 2.414565 3.091989 1.807150 0.000000 3.429615 2.728650 2.168476 3.940781 4.020292 1.107036 3.135667 2.192072 4.426842 2.956633 5.291530 4.151706 5.197816 2.598560 4.317377 4.820008 5.084062 3.924330 0.000000 2.692318 2.784984 2.164863 3.369035 2.926412 1.107016 3.800513 2.191383 4.929572 4.214559 6.084825 5.526806 6.355346 3.091912 3.641522 4.407309 3.942621 2.462215 1.773430 0.000000 3.528275 4.207005 2.848788 5.260712 4.779991 2.200137 4.824005 1.106717 6.250868 4.423923 7.121983 5.600613 6.864497 2.587401 5.998473 5.926291 5.567679 4.874736 2.544470 3.116270 0.000000 2.740207 4.202579 2.793376 4.798484 3.847629 2.188280 5.247752 1.104133 6.583957 5.323419 7.702220 6.665282 7.756304 3.023420 5.495650 5.537958 4.484119 3.758729 3.108055 2.562468 1.786664 0.000000 4.050778 4.717337 3.521675 5.587900 4.939871 2.196205 5.491665 1.104627 6.839029 5.297026 7.793608 6.494611 7.663232 3.789441 6.074118 6.479319 5.786847 4.624930 2.555540 2.525264 1.785673 1.790730 0.000000 4.729885 2.701367 4.174759 2.581707 4.124394 5.100440 2.193112 6.550028 1.094554 3.450310 2.166064 3.912620 3.441127 4.612273 2.359883 2.442964 4.686872 4.617412 4.994718 5.132830 6.825092 6.890722 7.286589 0.000000 4.070799 2.727482 2.646985 4.191589 4.811614 2.943796 2.198049 3.770697 3.452659 1.094713 3.914584 2.163215 3.440408 2.254726 4.773850 4.607941 5.740051 5.214657 2.369074 3.837280 3.442813 4.558518 4.446114 4.370957 0.000000 6.831412 4.619315 5.963330 4.963106 6.488985 6.750871 3.452413 8.143360 2.165095 3.916542 1.096461 3.430130 2.179246 6.096626 4.788177 4.743531 7.092615 6.979030 6.304189 6.980483 8.190800 8.693899 8.813595 2.476066 5.011035 0.000000 6.389191 4.630055 5.014967 5.950790 6.938021 5.320362 3.451745 6.145523 3.914603 2.164127 3.429913 1.096438 2.179439 4.584190 6.324725 6.131527 7.818003 7.381485 4.530256 6.095822 5.703415 6.998923 6.673742 5.009046 2.470526 4.343072 0.000000 7.511147 5.362162 6.312563 6.277123 7.628268 6.868468 3.962531 8.017560 3.450675 3.451326 2.186208 2.186299 1.094713 6.118701 6.365489 6.219683 8.393595 8.114573 6.157022 7.391013 7.781945 8.771912 8.599963 4.343465 4.341176 2.520384 2.520029 0.000000 1.4573589 0.5108690 0.3981978 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5557 LenP2D= 19057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.30D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.129433507733 -557.198946688794 -0.069513181061 -557.337387045531 -0.138440356737 -557.349947439028 -0.012560393497 -557.366302718340 -0.016355279311 -557.366718435000 -0.000415716660 -557.366751334333 -0.000032899333 -557.366757310701 -0.000005976367 -557.366809658823 -0.000052348122 -557.366809948407 -0.000000289584 -557.366810090356 -0.000000141949 -557.366810222822 -0.000000132467 -557.366810233200 -0.000000010377 -557.366810233559 -0.000000000359 -557.366810233620 -0.000000000061 -557.366810233642 -0.000000000022 -557.366810233632 0.000000000010 -557.366810234 17 5.549450367872e+02 -2.883727620648e+03 9.780847980028e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39397779e-01 4.04690169e-01 -4.16356161e-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 8 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 -0.007874342 -0.006861646 0.020306690 0.005264401 0.007887688 0.022196931 0.004519980 -0.003149728 -0.012898337 0.005257276 0.000815407 -0.017089817 -0.007413333 0.004252197 0.003092710 0.003285624 -0.004661383 -0.001892135 -0.016634211 0.000031475 -0.009888349 -0.008421422 -0.001727353 0.000118288 -0.002502181 0.003949526 -0.002014897 -0.002081736 -0.002324649 0.000537494 0.006888889 0.007390151 0.000572432 0.002668410 -0.009036144 0.004276201 0.011027044 -0.001764520 0.002180743 0.003132426 0.000677745 -0.009705059 -0.001081279 0.003549813 0.003799693 -0.004729341 -0.005793803 0.001177780 -0.000051329 0.005736169 -0.003901748 -0.000754079 0.006984967 -0.004495711 0.000716581 0.000334245 0.002249699 0.001041740 0.002171597 0.001406061 0.004214338 -0.004678628 0.003322313 -0.001589670 0.002532652 0.002158293 -0.003639067 -0.003456225 -0.003911806 0.001872953 0.002642671 -0.002310501 -0.002923223 -0.003830890 -0.001063236 0.002660360 0.003381578 -0.000193744 0.001002418 -0.003946974 0.001069737 0.006142770 -0.001105937 0.000900277 0.022196931 0.006080115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -557.380656094655 -557.380694680619 -0.000038585964 -557.380692925116 0.000001755503 -557.380695230373 -0.000002305257 -557.380695264156 -0.000000033783 -557.380695270520 -0.000000006364 -557.380695271279 -0.000000000759 -557.380695271291 -0.000000000012 -557.380695271290 0.000000000001 -557.380695271 9 5.545124028654e+02 -2.873255764840e+03 9.730578259849e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 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 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 -18.771932 -14.018335 -9.983743 -9.955370 -9.943700 -9.942306 -9.897880 -9.897795 -9.896995 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2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13244 0.85929 0.95026 0.92019 1.18113 0.99682 1.21847 0.39206 0.21940 0.39258 1.15912 0.83109 0.80932 0.73181 0.94594 0.92958 1.21718 0.11556 0.08566 0.41754 1.17454 0.81400 0.75514 0.55255 0.73521 0.83299 0.93395 0.03905 0.00532 0.16558 1.17431 0.81426 0.73555 0.62338 0.87728 0.80469 0.95821 0.07777 0.09136 0.21665 1.17441 0.81412 0.74479 0.63533 0.89679 0.79921 0.89115 0.11098 0.12902 0.16722 1.17430 0.81423 0.72899 0.59937 0.89821 0.88394 0.88072 0.14735 0.10541 0.13868 1.17440 0.81414 0.76831 0.30207 0.83726 0.93538 0.79971 -0.09007 -0.13852 0.17306 1.17424 0.81438 0.72427 0.68486 0.89554 0.89906 0.91241 0.18546 0.19078 0.20460 1.17431 0.81414 0.74549 0.53616 0.90938 0.91231 0.81355 0.01548 0.17893 0.27838 1.17432 0.81414 0.74656 0.52420 0.92700 0.89453 0.81289 0.09187 0.10919 0.27431 1.17443 0.81412 0.75502 0.52954 0.92314 0.91834 0.75849 0.06442 0.04898 0.23743 1.17443 0.81412 0.75531 0.52921 0.91435 0.92643 0.75912 -0.01644 0.13271 0.24129 1.17437 0.81422 0.74992 0.52572 0.92867 0.89650 0.79213 0.13964 0.00200 0.24706 0.51704 0.24864 0.51331 0.25948 0.51268 0.25584 0.51520 0.24900 0.51558 0.27806 0.51225 0.26242 0.51309 0.27706 0.51049 0.28420 0.50845 0.25121 0.51065 0.27178 0.51879 0.24759 0.51797 0.25708 0.51684 0.26457 0.51682 0.26449 0.51615 0.25869 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 O 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 -0.262628 -0.242788 -0.008346 -0.373454 -0.363027 -0.371200 0.424253 -0.685600 -0.378145 -0.368996 -0.223903 -0.230519 -0.270217 0.234319 0.227210 0.231481 0.235800 0.206353 0.225328 0.209858 0.205304 0.240342 0.217570 0.233620 0.224956 0.218588 0.218686 0.225155 0.00000 -2.91778563e-01 3.93741740e-01 -4.55873605e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7416 1.0008 -1.1587 1.7012 -79.9446 -68.1489 -82.9074 -1.4950 4.1752 -3.1844 -2.9443 8.8514 -5.9071 -1.4950 4.1752 -3.1844 49.7015 17.5969 0.8963 1.3588 7.3709 -12.7239 -2.7710 2.0544 2.1633 -2.5683 -2597.1609 -929.5380 -190.6870 -49.2128 8.9763 -62.6334 1.1233 -23.4085 7.3322 -553.4709 -514.4532 -191.3671 -14.3558 -8.1310 -5.2520 0 -557.3806953 6.303E-9 6.216E-5 -2.1890153,6.5808132,-4.3917979,-1.1115139,3.1041825,-2.3675152 C01 [X(C11H15N1O1)] -0.2917786 0.3937417 -0.4558736 @ -0.000224672 0.000173581 0.000083621 -0.000123799 -0.000009987 -0.000046694 0.000280041 -0.000184445 -0.000168356 -0.000014808 0.000073302 0.000038226 0.000059134 -0.000075138 0.000026765 -0.000019016 0.000021287 0.000094354 0.000126126 0.000000714 0.000089024 0.000001515 0.000038862 -0.000022009 -0.000034948 -0.000024916 -0.000023865 -0.000086115 0.000025773 -0.000023005 -0.000000100 0.000035935 -0.000015291 0.000044474 -0.000026873 0.000013636 -0.000007374 -0.000025506 0.000016146 -0.000009059 0.000023492 0.000007835 0.000010469 -0.000020191 -0.000015540 -0.000009508 -0.000023682 -0.000044661 -0.000009519 0.000016118 -0.000021586 -0.000005651 0.000009346 -0.000031095 -0.000008972 -0.000007304 -0.000011041 -0.000001663 0.000004410 -0.000016046 0.000005472 -0.000015638 0.000040829 -0.000000767 0.000005172 -0.000000280 0.000003613 -0.000013291 -0.000001320 0.000001344 0.000009896 0.000004622 -0.000000517 -0.000005709 0.000013174 0.000011364 -0.000003242 -0.000007257 -0.000002989 -0.000004334 0.000010789 0.000015924 0.000002366 0.000009026 162.12379999999996 AuxInfo=1/0/N:8,6,13,11,12,9,10,4,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28ONCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s2;s6;s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000254615 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:8,6,13,11,12,9,10,4,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28ONCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s2;s6;s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17674.inp" -scrdir="/scratch/" chk=000254615-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 000254615 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 16 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 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 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 (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| 0.000199 0.000065 0.025619 0.006649 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.681775e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 788.3048321670 160 372 160 48 48 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 28 28 28 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 0 162.12379999999996 AuxInfo=1/0/N:8,6,13,11,12,9,10,4,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28ONCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s2;s6;s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334020 0.000000 1.475999 1.485322 0.000000 2.383982 1.476473 2.440031 0.000000 1.478279 2.348677 2.353574 1.543589 0.000000 2.493881 2.531212 1.544147 3.493584 3.201390 0.000000 3.630784 1.399691 2.541857 2.523654 3.705098 3.388383 0.000000 3.076964 3.891260 2.559008 4.772508 4.135828 1.541975 4.730114 0.000000 4.689396 2.456569 3.837536 2.931142 4.406209 4.702208 1.429420 6.110596 0.000000 4.324661 2.469048 2.976159 3.831825 4.777587 3.515833 1.430425 4.607169 2.451303 0.000000 5.984367 3.744474 5.003723 4.338043 5.804925 5.764348 2.466664 7.116421 1.409333 2.820128 0.000000 5.704003 3.751701 4.382334 4.985291 6.088572 4.853470 2.465996 5.886869 2.818210 1.409090 2.432114 0.000000 6.429056 4.267455 5.242689 5.209174 6.539609 5.846244 2.867819 7.040470 2.457986 2.459202 1.414079 1.414534 0.000000 2.072791 2.152525 1.108889 3.221103 3.230372 2.196141 2.757460 2.746897 4.102196 2.779187 5.085660 4.100669 5.104556 0.000000 3.317602 2.150664 3.276216 1.106912 2.206668 4.007707 2.914017 5.401323 2.958419 4.288400 4.316701 5.309867 5.341467 4.155967 0.000000 2.902408 2.142992 3.103095 1.110546 2.209423 4.392431 2.821423 5.575314 2.921643 4.131647 4.236823 5.138213 5.201316 3.603598 1.798581 0.000000 2.086984 3.283234 3.277324 2.226874 1.100266 4.211494 4.562723 4.961396 5.110361 5.677483 6.499793 6.949872 7.321079 3.985438 2.821236 2.444060 0.000000 2.137272 2.863465 2.798921 2.202403 1.108668 3.101677 4.209723 4.029594 4.915349 5.236616 6.304329 6.555804 7.029396 3.828295 2.414565 3.091989 1.807150 0.000000 3.429615 2.728650 2.168477 3.940782 4.020292 1.107037 3.135667 2.192073 4.426842 2.956633 5.291530 4.151706 5.197817 2.598561 4.317378 4.820008 5.084062 3.924330 0.000000 2.692318 2.784983 2.164862 3.369035 2.926412 1.107015 3.800512 2.191383 4.929572 4.214559 6.084825 5.526805 6.355346 3.091912 3.641522 4.407308 3.942621 2.462215 1.773430 0.000000 3.528275 4.207005 2.848788 5.260712 4.779991 2.200136 4.824005 1.106717 6.250868 4.423923 7.121983 5.600613 6.864497 2.587401 5.998473 5.926290 5.567679 4.874736 2.544470 3.116270 0.000000 2.740207 4.202579 2.793376 4.798484 3.847630 2.188279 5.247752 1.104133 6.583957 5.323419 7.702220 6.665282 7.756304 3.023420 5.495650 5.537957 4.484120 3.758730 3.108056 2.562468 1.786664 0.000000 4.050778 4.717336 3.521675 5.587900 4.939871 2.196205 5.491664 1.104627 6.839029 5.297025 7.793607 6.494610 7.663232 3.789441 6.074118 6.479318 5.786847 4.624931 2.555540 2.525264 1.785673 1.790730 0.000000 4.729886 2.701368 4.174759 2.581708 4.124394 5.100440 2.193112 6.550029 1.094554 3.450311 2.166064 3.912620 3.441127 4.612273 2.359883 2.442964 4.686872 4.617412 4.994718 5.132829 6.825092 6.890722 7.286589 0.000000 4.070798 2.727482 2.646985 4.191589 4.811614 2.943796 2.198049 3.770697 3.452659 1.094713 3.914584 2.163215 3.440409 2.254725 4.773850 4.607940 5.740050 5.214657 2.369074 3.837280 3.442813 4.558518 4.446114 4.370957 0.000000 6.831412 4.619315 5.963330 4.963105 6.488984 6.750871 3.452412 8.143359 2.165094 3.916542 1.096461 3.430129 2.179246 6.096626 4.788176 4.743531 7.092614 6.979030 6.304189 6.980483 8.190800 8.693899 8.813595 2.476065 5.011035 0.000000 6.389190 4.630056 5.014966 5.950791 6.938021 5.320362 3.451745 6.145523 3.914603 2.164127 3.429914 1.096438 2.179440 4.584190 6.324725 6.131527 7.818003 7.381486 4.530255 6.095821 5.703415 6.998923 6.673742 5.009046 2.470526 4.343073 0.000000 7.511147 5.362162 6.312562 6.277123 7.628268 6.868469 3.962531 8.017560 3.450675 3.451326 2.186208 2.186298 1.094713 6.118700 6.365488 6.219682 8.393594 8.114573 6.157021 7.391013 7.781945 8.771912 8.599962 4.343464 4.341176 2.520384 2.520029 0.000000 C11H15NO 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 0 162.12379999999996 AuxInfo=1/0/N:8,6,13,11,12,9,10,4,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28ONCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s2;s6;s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4573590 0.5108690 0.3981978 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= 5886 NPrTT= 29721 LenC2= 5557 LenP2D= 19057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.30D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.153416714217 -557.217121704530 -0.063704990313 -557.348828074088 -0.131706369558 -557.359190603242 -0.010362529154 -557.380164630685 -0.020974027443 -557.380592256049 -0.000427625363 -557.380630460616 -0.000038204567 -557.380638350892 -0.000007890276 -557.380681463827 -0.000043112935 -557.380681650475 -0.000000186649 -557.380681721917 -0.000000071442 -557.380681756810 -0.000000034893 -557.380681758279 -0.000000001469 -557.380681758355 -0.000000000075 -557.380681758378 -0.000000000023 -557.380681758369 0.000000000009 -557.380681758 16 5.545124473035e+02 -2.873255716374e+03 9.730577551454e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048432. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.18D-15 1.15D-09 XBig12= 2.99D+02 1.26D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.18D-15 1.15D-09 XBig12= 7.61D+01 1.61D+00. 84 vectors produced by pass 2 Test12= 6.18D-15 1.15D-09 XBig12= 3.61D-01 7.99D-02. 84 vectors produced by pass 3 Test12= 6.18D-15 1.15D-09 XBig12= 7.92D-05 7.76D-04. 46 vectors produced by pass 4 Test12= 6.18D-15 1.15D-09 XBig12= 1.11D-08 1.45D-05. 3 vectors produced by pass 5 Test12= 6.18D-15 1.15D-09 XBig12= 1.20D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 6.18D-15 1.15D-09 XBig12= 3.82D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 387 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.649 7.034 133.134 -0.099 -8.343 75.651 290.358 18.126 245.062 3.320 -25.815 125.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1262.700S 2018-02-14T03:05:45.000+01:00 -18.77193 -14.01834 -9.98374 -9.95536 -9.94370 -9.94230 -9.89788 -9.89780 -9.89700 -9.89457 -9.89379 -9.88817 -9.88312 -0.96154 -0.85256 -0.75763 -0.72302 -0.68522 -0.66668 -0.65623 -0.59286 -0.58000 -0.54641 -0.52581 -0.51578 -0.48749 -0.45496 -0.43315 -0.41592 -0.41097 -0.39551 -0.38939 -0.37786 -0.36621 -0.36484 -0.36258 -0.35432 -0.32758 -0.31878 -0.31509 -0.30812 -0.30088 -0.29134 -0.28101 -0.24937 -0.21724 -0.21430 -0.16339 -0.02884 -0.01326 0.04631 0.06824 0.08196 0.08465 0.09103 0.10968 0.11660 0.11881 0.12833 0.13334 0.14113 0.14675 0.15178 0.15505 0.16527 0.17132 0.17504 0.18234 0.19180 0.19784 0.21147 0.21342 0.22391 0.23174 0.24485 0.25318 0.25933 0.26391 0.27243 0.28328 0.29009 0.29988 0.30418 0.31241 0.33682 0.33857 0.34556 0.35421 0.37126 0.37494 0.37926 0.38732 0.39448 0.39989 0.41367 0.41693 0.42255 0.42989 0.43488 0.44329 0.45745 0.46255 0.47610 0.50076 0.50788 0.53044 0.57184 0.57771 0.61297 0.63162 0.65417 0.66849 0.67014 0.72609 0.74208 0.81551 0.85210 0.86366 0.88349 0.90285 0.92262 0.93397 0.94665 0.96385 0.98109 0.99579 1.00629 1.01390 1.03239 1.05928 1.07234 1.07915 1.08279 1.11633 1.12971 1.14672 1.15678 1.16695 1.18990 1.26066 1.30232 1.33239 1.36327 1.37589 1.50179 1.60123 1.70989 22.29945 22.46734 22.51623 22.56560 22.56581 22.59781 22.60359 22.64572 22.66102 22.69516 22.78449 31.57218 41.53645 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 O 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 -0.262636 -0.242732 -0.008274 -0.373561 -0.362899 -0.371308 0.424209 -0.685576 -0.378132 -0.368963 -0.223911 -0.230499 -0.270210 0.234293 0.227212 0.231486 0.235781 0.206322 0.225340 0.209866 0.205302 0.240340 0.217569 0.233611 0.224948 0.218592 0.218678 0.225154 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.262636 -0.242732 0.226018 0.085137 0.079204 0.063898 0.424209 -0.022365 -0.144521 -0.144016 -0.005319 -0.011821 -0.045056 0.00000 -2.89181271e-01 -4.11077132e-01 4.41956614e-01 1.71649159e+02 7.03397422e+00 1.33134116e+02 -9.90011571e-02 -8.34264072e+00 7.56511235e+01 -18.4108 -7.8694 -0.0002 0.0003 0.0006 7.1476 55.1788 61.6502 82.2544 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.1091 61.6076 82.2459 129.9660 167.3899 190.8284 208.6203 231.7096 262.4566 307.9951 369.9831 413.8961 450.0773 497.5733 512.0310 612.6867 641.6049 656.6633 691.6611 743.8015 750.7876 806.2953 817.7651 852.3263 863.7077 883.1977 900.0220 954.0310 957.2877 972.4693 974.4918 983.1655 1013.7746 1032.7508 1056.3740 1078.4424 1094.9488 1102.0489 1126.4611 1169.4039 1171.1212 1178.2117 1197.2089 1212.0480 1247.8112 1274.0016 1308.3061 1324.3611 1334.1774 1339.0784 1351.3173 1366.2883 1385.6136 1386.4957 1450.3771 1460.1799 1473.5345 1477.8928 1487.7931 1490.8471 1501.8886 1577.0832 1623.1753 2946.9410 2974.2709 2978.4184 2980.9099 2994.1343 3015.9912 3042.8569 3074.9440 3091.3234 3103.8076 3121.9730 3128.0675 3149.5475 3154.1758 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