Gaussian 09 GINC-KIMIK2034 CBGUSER 000277770 EM64L-G09RevD.01 26-Mar-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 300.2693999999998 0 1 AuxInfo=1/0/N:15,16,11,12,17,18,9,10,19,20,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:32SSO1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s3s7s9;s4s8s10;s11;s12s15;s7;s8;s1s5s17;s2s6s18;s11;s12;s15;s16;s7;s8;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27006.inp" -scrdir="/scratch/" chk=000277770.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 000277770 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 15 15 16 17 17 17 18 18 18 19 31 20 32 13 14 19 20 13 17 25 14 18 26 10 11 13 12 14 15 21 16 22 16 23 24 19 27 28 20 29 30 1.8037 1.3569 1.8098 1.3566 1.2246 1.2196 1.1956 1.1941 1.3852 1.4755 1.0185 1.3998 1.4695 1.0281 1.403 1.3988 1.5025 1.4015 1.503 1.3991 1.0914 1.3985 1.0935 1.3977 1.0907 1.0907 1.5046 1.1274 1.1271 1.5126 1.1295 1.1187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 13 13 17 14 14 18 10 10 11 9 9 12 9 9 15 10 10 16 3 3 7 4 4 8 11 11 16 12 12 15 7 7 7 19 19 27 8 8 8 20 20 29 1 1 5 2 2 6 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 31 32 17 25 25 18 26 26 11 13 13 12 14 14 15 21 21 16 22 22 7 9 9 8 10 10 16 23 23 15 24 24 19 27 28 27 28 28 20 29 30 29 30 30 5 17 17 6 18 18 97.6022 97.8843 120.0401 122.9086 117.0186 119.3704 122.1624 116.5134 120.3263 120.6217 119.0138 119.5878 123.1376 117.2239 119.7921 120.1042 120.1022 120.0667 119.5861 120.3438 122.0474 122.9859 114.9375 120.9055 123.0158 115.9673 120.0941 119.8048 120.101 120.13 119.7842 120.0854 110.4179 109.7066 109.5339 110.6529 111.8024 104.5682 112.293 109.3986 109.1786 108.5877 110.8942 106.3009 120.6788 110.8975 128.408 120.0216 110.003 129.9745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 32 32 17 17 25 25 13 13 13 25 25 25 18 18 26 26 14 14 14 26 26 26 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 9 9 21 21 10 10 22 22 11 11 23 23 7 7 27 27 28 28 8 8 29 29 30 30 1 1 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 20 20 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 5 17 6 18 3 9 3 9 19 27 28 19 27 28 4 10 4 10 20 29 30 20 29 30 12 14 12 14 15 21 15 21 3 7 3 7 16 22 16 22 4 8 4 8 16 23 16 23 15 24 15 24 12 24 12 24 1 5 1 5 1 5 2 6 2 6 2 6 -0.5413 178.1348 -0.8769 178.8112 2.8065 -175.2821 -179.3366 2.5748 -138.7759 99.0092 -15.2319 43.2437 -78.9712 166.7877 9.3282 -174.3963 172.8643 -10.8601 91.8993 -28.7384 -144.6853 -72.5484 166.8138 50.8669 0.2433 177.58 177.9739 -4.6894 0.2282 179.7854 -177.5386 2.0186 -81.2167 96.8518 96.5433 -85.3881 -0.6058 178.7247 -178.098 1.2325 -130.1604 53.6508 47.2352 -128.9536 -0.3389 179.723 -179.8961 0.1657 0.4981 -179.7523 -178.8272 0.9224 -0.0235 -179.7723 179.9145 0.1657 170.58 -10.8731 -67.763 110.7839 48.3597 -133.0933 170.9187 -9.4337 -67.9767 111.6708 48.4693 -131.8832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58424 LenC2= 9918 LenP2D= 31230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.42D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00328 0.00509 0.00549 0.00672 0.01048 0.01253 0.01428 0.01490 0.01596 0.01794 0.01815 0.01912 0.02076 0.02100 0.02110 0.02111 0.02117 0.02128 0.02822 0.03708 0.03883 0.04127 0.04854 0.05221 0.05460 0.06295 0.06712 0.09066 0.09440 0.09743 0.12708 0.13155 0.15002 0.15809 0.15973 0.15992 0.16000 0.16023 0.16063 0.16251 0.21284 0.21994 0.22052 0.22330 0.22605 0.22720 0.23472 0.24513 0.24755 0.24793 0.25010 0.25049 0.25122 0.25148 0.25196 0.25272 0.25689 0.25760 0.26157 0.26965 0.30643 0.30751 0.30854 0.30942 0.31708 0.31743 0.32123 0.32433 0.34415 0.34651 0.34731 0.34734 0.35026 0.38104 0.40309 0.41661 0.43022 0.44571 0.44930 0.45275 0.45664 0.45860 0.46356 0.48408 0.78607 0.94675 1.01103 1.07252 1.08782 RFO step: Lambda=-7.90604643D-08. 1 2 3 0.00181518 0.00000186 0.00000000 0.00000165 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 3.49662 2.61608 3.53985 2.61537 2.42095 2.40892 2.36115 2.35167 2.58937 2.76534 1.93770 2.61319 2.74249 1.95790 2.70222 2.68301 2.85546 2.68099 2.86906 2.66538 2.07105 2.66263 2.06796 2.67063 2.06948 2.06927 2.87857 2.09684 2.09123 2.90618 2.09478 2.09093 1.64980 1.65109 2.10167 2.12117 2.04902 2.10058 2.08325 2.08003 2.08526 2.15338 2.04450 2.07060 2.19841 2.00958 2.11274 2.08047 2.08975 2.12024 2.05104 2.11162 2.11181 2.14919 2.02216 2.13162 2.09711 2.05423 2.08705 2.09302 2.10309 2.08993 2.09400 2.09920 1.90815 1.91982 1.93798 1.91890 1.92046 1.85814 1.96010 1.88056 1.95430 1.89335 1.89335 1.87964 2.15654 1.96625 2.16039 2.14539 1.93828 2.19952 -0.01008 3.12625 -0.04145 3.09949 0.10314 -3.04631 3.07935 -0.07010 3.10485 0.99615 -1.05614 0.12197 -1.98673 2.24417 0.19615 -2.96817 3.12606 -0.03825 1.87018 -0.21391 -2.27772 -1.06012 3.13898 1.07516 0.00716 3.04057 3.13771 -0.11206 0.01946 3.13795 -3.11177 0.00671 -1.05418 2.09546 2.07662 -1.05693 -0.03012 3.08637 -3.07502 0.04147 -2.52137 0.64247 0.51535 -2.60400 -0.02356 3.12484 3.14126 0.00647 0.02637 -3.12578 -3.08926 0.04178 0.00075 -3.13025 3.13550 0.00450 3.10379 -0.04308 -1.07014 2.06619 0.97104 -2.17582 2.97879 -0.16348 -1.22779 1.91312 0.80934 -2.33293 -0.00004 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00003 -0.00007 0.00000 -0.00004 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3.49638 2.61602 3.53971 2.61532 2.42096 2.40886 2.36116 2.35163 2.58943 2.76535 1.93776 2.61333 2.74257 1.95794 2.70226 2.68297 2.85539 2.68096 2.86902 2.66540 2.07103 2.66268 2.06795 2.67061 2.06948 2.06927 2.87862 2.09689 2.09117 2.90618 2.09477 2.09094 1.64979 1.65109 2.10158 2.12097 2.04877 2.10047 2.08336 2.07994 2.08531 2.15326 2.04456 2.07059 2.19836 2.00964 2.11268 2.08042 2.08986 2.12020 2.05109 2.11162 2.11194 2.14905 2.02217 2.13159 2.09709 2.05428 2.08708 2.09305 2.10304 2.08996 2.09404 2.09914 1.90812 1.91956 1.93809 1.91876 1.92067 1.85825 1.96017 1.88046 1.95431 1.89335 1.89339 1.87961 2.15644 1.96637 2.16036 2.14529 1.93836 2.19954 -0.01084 3.12508 -0.04165 3.09887 0.10477 -3.04490 3.07709 -0.07257 3.10376 0.99542 -1.05690 0.12461 -1.98373 2.24713 0.19643 -2.96763 3.12590 -0.03816 1.87087 -0.21320 -2.27692 -1.05901 3.14010 1.07638 0.00736 3.04079 3.13779 -0.11197 0.01935 3.13805 -3.11177 0.00693 -1.05493 2.09492 2.07574 -1.05759 -0.03027 3.08629 -3.07518 0.04137 -2.52107 0.64253 0.51567 -2.60392 -0.02359 3.12480 3.14102 0.00622 0.02637 -3.12582 -3.08932 0.04168 0.00084 -3.13012 3.13559 0.00463 3.10023 -0.04705 -1.07413 2.06178 0.96723 -2.18005 2.97832 -0.16439 -1.22834 1.91213 0.80877 -2.33393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000015 0.009641 0.001816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.388195e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 15 15 16 17 17 17 18 18 18 19 31 20 32 13 14 19 20 13 17 25 14 18 26 10 11 13 12 14 15 21 16 22 16 23 24 19 27 28 20 29 30 1.8503 1.3844 1.8732 1.384 1.2811 1.2747 1.2495 1.2445 1.3702 1.4634 1.0254 1.3828 1.4513 1.0361 1.43 1.4198 1.511 1.4187 1.5182 1.4105 1.096 1.409 1.0943 1.4132 1.0951 1.095 1.5233 1.1096 1.1066 1.5379 1.1085 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-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|-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 19 20 13 13 17 14 14 18 10 10 11 9 9 12 9 9 15 10 10 16 3 3 7 4 4 8 11 11 16 12 12 15 7 7 7 19 19 27 8 8 8 20 20 29 1 1 5 2 2 6 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 31 32 17 25 25 18 26 26 11 13 13 12 14 14 15 21 21 16 22 22 7 9 9 8 10 10 16 23 23 15 24 24 19 27 28 27 28 28 20 29 30 29 30 30 5 17 17 6 18 18 94.5266 94.6003 120.4167 121.5341 117.4 120.3541 119.3613 119.177 119.4764 123.3795 117.1413 118.6366 125.9595 115.1407 121.0509 119.2019 119.734 121.4808 117.5162 120.9871 120.9977 123.1395 115.8612 122.1329 120.1554 117.6989 119.5794 119.921 120.4984 119.7444 119.9774 120.2754 109.3288 109.9978 111.0381 109.9449 110.0341 106.4633 112.3054 107.748 111.9729 108.4809 108.4808 107.6954 123.5604 112.6579 123.781 122.9216 111.0552 126.0231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 32 32 17 17 25 25 13 13 13 25 25 25 18 18 26 26 14 14 14 26 26 26 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 9 9 21 21 10 10 22 22 11 11 23 23 7 7 27 27 28 28 8 8 29 29 30 1 1 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 19 19 20 20 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 5 17 6 18 3 9 3 9 19 27 28 19 27 28 4 10 4 10 20 29 30 20 29 30 12 14 12 14 15 21 15 21 3 7 3 7 16 22 16 22 4 8 4 8 16 23 16 23 15 24 15 24 12 24 12 24 1 5 1 5 1 5 2 6 2 6 2 -0.5778 179.1209 -2.3751 177.5874 5.9094 -174.541 176.4337 -4.0166 177.8947 57.0751 -60.5122 6.9884 -113.8312 128.5814 11.2384 -170.0634 179.1102 -2.1916 107.1536 -12.256 -130.5036 -60.7403 179.85 61.6024 0.41 174.2117 179.7776 -6.4208 1.1152 179.7912 -178.2913 0.3847 -60.3999 120.0612 118.9814 -60.5575 -1.7258 176.8362 -176.1858 2.3761 -144.4641 36.8107 29.5272 -149.198 -1.3499 179.04 179.9811 0.371 1.5109 -179.0939 -177.0014 2.3938 0.043 -179.3502 179.6509 0.2576 177.834 -2.4681 -61.3142 118.3837 55.6366 -124.6655 170.6723 -9.3667 -70.3471 109.6139 46.3719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2693999999998 AuxInfo=1/0/N:15,16,11,12,17,18,9,10,19,20,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:32SSO1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s3s7s9;s4s8s10;s11;s12s15;s7;s8;s1s5s17;s2s6s18;s11;s12;s15;s16;s7;s8;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.189507 0.000000 5.152180 5.601906 0.000000 7.902360 4.932428 4.568035 0.000000 2.623585 7.831527 4.705395 6.830800 0.000000 5.091498 2.619886 3.514156 3.779420 5.294704 0.000000 4.054451 5.968044 2.284414 4.358756 2.806147 3.376253 0.000000 7.074605 4.066806 2.927059 2.280463 6.538167 2.877679 3.792997 0.000000 6.409392 6.697062 2.400131 3.547763 4.938732 4.522208 2.435478 3.085762 0.000000 7.369710 6.298814 3.232735 2.396660 5.969647 4.480813 3.353200 2.461843 1.402963 0.000000 6.947138 8.083718 3.308605 4.733706 5.178966 5.849876 3.236081 4.424176 1.398765 2.430347 0.000000 8.645867 7.425881 4.511456 2.959183 7.019996 5.792966 4.592906 3.565107 2.423668 1.401490 2.801256 0.000000 5.074717 5.914994 1.224563 4.008416 4.048285 3.558774 1.385217 2.984937 1.502537 2.524564 2.500578 3.806338 0.000000 7.341483 4.951986 3.454602 1.219614 6.321309 3.482989 3.632763 1.399770 2.555903 1.502984 3.829855 2.479994 2.991937 0.000000 8.290324 8.983885 4.562018 5.038467 6.366350 6.903017 4.509409 5.114273 2.420448 2.802290 1.399064 2.423196 3.788915 4.303468 0.000000 9.052148 8.695494 5.049892 4.309512 7.192656 6.878621 5.062831 4.767271 2.794916 2.425673 2.423252 1.398495 4.296747 3.777163 1.397742 0.000000 2.729995 5.611021 2.784524 5.287495 2.434792 3.079958 1.475509 4.467500 3.815718 4.664061 4.617270 5.977208 2.478372 4.636942 5.941227 6.517916 0.000000 7.337672 2.726990 3.932295 2.763278 7.191628 2.456567 4.656229 1.469461 4.468938 3.824977 5.841596 4.851485 4.124830 2.477157 6.553126 6.136382 4.971292 0.000000 1.803668 6.881891 4.054192 6.512673 1.195590 4.414024 2.447402 5.924555 4.810446 5.795656 5.300132 6.999129 3.636815 5.942979 6.597470 7.345053 1.504559 6.440870 0.000000 6.233529 1.809828 3.964530 3.521823 6.434675 1.194082 4.278899 2.476649 4.893748 4.565544 6.280001 5.773337 4.149279 3.318406 7.200731 6.985503 4.177796 1.512643 5.569848 0.000000 6.496147 8.577416 3.395349 5.654958 4.725511 6.223475 3.253729 5.147259 2.163117 3.419274 1.091388 3.892643 2.700664 4.715480 2.163364 3.412605 4.467634 6.518955 4.920048 6.787353 0.000000 9.445326 7.440752 5.319473 2.762552 7.884147 6.122541 5.424696 3.780804 3.413313 2.161737 3.894593 1.093465 4.684052 2.657174 3.415974 2.167146 6.746974 4.863560 7.828081 5.929442 4.985976 0.000000 8.864779 10.045980 5.392484 6.105994 6.832783 7.913752 5.302744 6.181967 3.408266 3.892971 2.159605 3.411927 4.658691 5.393993 1.090684 2.161579 6.694328 7.629089 7.186203 8.255916 2.488567 4.317656 0.000000 10.105686 9.583177 6.119214 5.013275 8.163505 7.875704 6.128335 5.666636 3.885603 3.412619 3.412045 2.158877 5.387374 4.638411 2.161415 1.090688 7.590516 6.984471 8.379153 7.919592 4.313874 2.492729 2.491501 0.000000 4.407339 6.517632 3.206658 4.351356 2.603210 3.934662 1.018451 4.309741 2.622080 3.428485 3.227753 4.489496 2.118730 3.824557 4.341977 4.869227 2.140021 5.184307 2.648435 4.838764 3.298533 5.302231 5.085965 5.874830 0.000000 6.725612 4.461521 2.134887 3.206650 6.309905 3.102312 3.568135 1.028085 2.862445 2.657093 4.113076 3.834927 2.533076 2.132704 4.949145 4.835949 4.179953 2.136604 5.642104 2.879924 4.692952 4.258011 5.959410 5.792202 4.261755 0.000000 3.014399 4.730228 3.332147 4.969970 3.112522 2.265614 2.137740 4.289389 4.328345 4.883701 5.332079 6.221305 3.075867 4.514081 6.578824 6.957193 1.127372 4.480820 2.175128 3.447227 5.355716 6.845886 7.422251 8.013241 2.637391 4.200152 0.000000 2.859748 5.511151 2.350370 5.716767 3.227935 3.198953 2.135304 4.444047 4.057521 4.956256 4.854554 6.309052 2.566982 4.911122 6.228220 6.847473 1.127073 4.918195 2.189432 4.164864 4.635888 7.095720 6.968888 7.937182 3.031047 3.940615 1.783388 0.000000 8.112072 2.980245 4.879720 2.380227 7.801747 3.110584 5.313171 2.130192 4.984183 4.081949 6.335530 4.886281 4.877355 2.598212 6.875032 6.256681 5.730510 1.129529 7.141996 2.157119 7.122096 4.664787 7.963773 6.996513 5.669563 3.032559 5.154265 5.835188 0.000000 7.951115 2.834079 4.334979 3.707687 8.017955 3.222133 5.470081 2.119144 5.154259 4.547669 6.469978 5.495978 4.782375 3.328026 7.160376 6.741604 5.697929 1.118663 7.192211 2.178640 7.116602 5.472034 8.210420 7.552857 6.102137 2.450905 5.260164 5.448680 1.799045 0.000000 1.356853 8.431727 6.195148 8.812566 2.612480 6.277695 4.840103 8.185377 7.163836 8.190354 7.512584 9.378667 5.963054 8.298758 8.796406 9.648854 3.730007 8.529129 2.396205 7.449162 6.958329 10.215316 9.253715 10.660376 4.968659 7.861657 4.093865 4.030538 9.247678 9.203762 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1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74103 1.22739 0.97685 1.00911 1.07722 0.86899 1.79840 1.79561 1.80397 0.21071 0.21082 0.20989 0.70092 0.67364 0.77371 0.57282 0.54351 0.80163 0.74103 1.22739 0.97684 1.00916 1.07626 0.87447 1.79059 1.80026 1.80713 0.21161 0.20997 0.20979 0.60812 0.73198 0.80859 0.34938 0.65817 0.91105 1.13242 0.85927 0.96629 0.85329 1.25238 1.08912 1.07637 0.40340 0.39638 0.22710 1.13243 0.85925 0.96987 0.84293 1.19505 1.09856 1.12096 0.40851 0.30828 0.28043 1.13246 0.85920 0.97773 0.82721 1.17803 1.18613 1.04346 0.31857 0.32628 0.26764 1.13242 0.85922 0.97438 0.83133 1.30579 1.09227 1.02045 0.40164 0.17707 0.31741 1.15918 0.83115 0.82769 0.70289 0.96492 1.14153 1.00052 0.13905 0.42653 0.16419 1.15919 0.83115 0.82534 0.71906 1.01769 1.06814 1.01714 0.24698 0.30710 0.19481 1.17428 0.81376 0.75371 0.41829 0.91005 0.92114 0.80272 -0.03862 -0.11272 0.19019 1.17430 0.81377 0.75344 0.46220 0.91509 0.90294 0.80962 -0.03963 -0.12318 0.18867 1.17436 0.81400 0.75388 0.53640 0.91245 0.94017 0.77725 0.01676 0.21565 0.23042 1.17437 0.81397 0.75528 0.54473 0.91120 0.94782 0.76295 0.04379 0.20395 0.21383 1.17444 0.81386 0.78842 0.27205 0.89775 0.77158 0.85373 0.10960 0.15035 0.04935 1.17446 0.81386 0.78921 0.27120 0.84486 0.84346 0.83284 0.13888 0.12901 0.06497 1.17439 0.81412 0.75781 0.51018 0.92812 0.92572 0.76411 0.08468 0.05472 0.20796 1.17439 0.81412 0.75684 0.51878 0.93865 0.91319 0.76904 0.14142 -0.02236 0.22421 1.17424 0.81423 0.72682 0.66505 0.80399 0.89389 0.96648 0.07772 0.04675 0.17712 1.17427 0.81425 0.72872 0.65667 0.79847 0.89111 0.96787 0.02136 0.14534 0.21045 1.17459 0.81386 0.79065 0.49248 0.83784 0.87623 0.78991 0.11736 0.13341 0.15615 1.17462 0.81384 0.79976 0.45520 0.90824 0.86343 0.72487 0.09154 0.08027 0.19615 0.51596 0.22505 0.51333 0.21737 0.51723 0.24244 0.51715 0.24202 0.48835 0.17160 0.47952 0.16092 0.49026 0.19941 0.48809 0.22646 0.48712 0.21571 0.50056 0.22891 0.50087 0.35657 0.50104 0.35837 -0.3575 -0.6206 -0.5574 0.9075 -110.0007 -129.8015 -139.2923 0.1789 0.6256 -6.9217 16.3642 -3.4367 -12.9275 0.1789 0.6256 -6.9217 -181.1107 -18.4214 2.9577 -37.0905 -11.2728 29.2318 -43.8807 12.7741 -21.0820 -8.5210 -4798.4593 -4513.6712 -607.1378 221.4736 138.0097 -43.7041 244.2207 176.8160 260.5421 -1508.6130 -1044.3037 -932.1671 82.5175 129.2750 65.4637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2693999999998 AuxInfo=1/0/N:15,16,11,12,17,18,9,10,19,20,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:32SSO1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s3s7s9;s4s8s10;s11;s12s15;s7;s8;s1s5s17;s2s6s18;s11;s12;s15;s16;s7;s8;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.466796 0.000000 5.480936 5.582628 0.000000 8.507791 5.215179 4.639466 0.000000 2.746095 7.823549 4.919243 7.114877 0.000000 5.235916 2.755257 3.428054 4.188705 5.154779 0.000000 4.115288 6.446975 2.308008 5.115601 2.724446 3.739399 0.000000 7.208957 4.137386 2.731365 2.326454 6.403992 2.846881 4.016185 0.000000 6.552666 6.825079 2.457855 3.690619 4.887164 4.535395 2.442757 3.094158 0.000000 7.568615 6.429378 3.209358 2.423732 5.924127 4.536763 3.578389 2.483763 1.429952 0.000000 7.008348 8.228604 3.497832 4.823079 5.052334 5.849970 3.030336 4.489166 1.419785 2.461413 0.000000 8.791527 7.581646 4.541560 2.832994 6.891067 5.854355 4.752943 3.672632 2.449910 1.418721 2.808533 0.000000 5.268721 6.103151 1.281113 4.326219 4.091555 3.633739 1.370236 2.998036 1.511044 2.589516 2.501282 3.864672 0.000000 7.685428 5.107526 3.401373 1.274743 6.386573 3.651720 4.108989 1.382838 2.626692 1.518241 3.896331 2.479519 3.156087 0.000000 8.329213 9.149321 4.748072 5.042436 6.185493 6.922612 4.373939 5.234703 2.463941 2.851261 1.410457 2.440979 3.816122 4.361619 0.000000 9.139398 8.861929 5.172275 4.212696 7.020976 6.922790 5.085684 4.902375 2.840572 2.466950 2.440193 1.409002 4.349484 3.803421 1.413238 0.000000 2.813482 6.180748 2.778378 6.072692 2.449094 3.547554 1.463357 4.672156 3.812045 4.852890 4.443784 6.120331 2.459535 5.091187 5.814270 6.534521 0.000000 7.525288 2.818497 3.759719 2.808827 7.073227 2.482909 4.976053 1.451266 4.475036 3.828194 5.887380 4.914629 4.174956 2.459009 6.636582 6.223915 5.322313 0.000000 1.850333 7.090968 4.269884 7.046676 1.249466 4.484555 2.436676 5.960503 4.856540 5.909531 5.246389 7.054356 3.733573 6.209736 6.528752 7.334594 1.523275 6.529084 0.000000 6.436692 1.873206 3.880639 3.822510 6.351711 1.244453 4.688807 2.483033 4.960100 4.647642 6.358771 5.880531 4.272209 3.453008 7.303796 7.097632 4.654474 1.537884 5.698220 0.000000 6.510304 8.715224 3.637073 5.786076 4.607169 6.201825 2.867266 5.198087 2.176057 3.451413 1.095952 3.904484 2.672135 4.793459 2.173441 3.433172 4.135449 6.559288 4.807555 6.854020 0.000000 9.590816 7.571420 5.299792 2.484156 7.734810 6.177723 5.642530 3.877279 3.429208 2.155190 3.901832 1.094319 4.739032 2.601300 3.439880 2.184148 6.950163 4.910806 7.889635 6.018257 4.997687 0.000000 8.846932 10.211778 5.613379 6.106078 6.615536 7.919417 5.083674 6.313461 3.452529 3.946347 2.174765 3.437198 4.675674 5.456213 1.095119 2.183449 6.481439 7.722498 7.060711 8.356779 2.500281 4.353051 0.000000 10.174195 9.750472 6.248107 4.856770 7.964441 7.920483 6.152746 5.819719 3.935557 3.454326 3.435477 2.173970 5.444385 4.652809 2.180976 1.095008 7.607974 7.084615 8.353288 8.034798 4.341689 2.519867 2.521087 0.000000 4.336804 7.047744 3.235958 5.238732 2.282761 4.313057 1.025386 4.578943 2.612322 3.701539 2.896524 4.674252 2.097292 4.384485 4.095613 4.851192 2.138667 5.556008 2.499608 5.286480 2.722197 5.574080 4.717191 5.856918 0.000000 6.699449 4.521099 1.790642 3.244833 6.045331 2.941882 3.498426 1.036074 2.781970 2.634123 4.133212 3.942398 2.363855 2.095391 5.060662 4.981967 4.081588 2.155384 5.491566 2.834858 4.685255 4.373757 6.088157 5.973194 4.224516 0.000000 3.021557 5.127516 2.777236 5.717749 3.152490 2.575525 2.117361 4.201486 4.135914 4.914503 5.043094 6.267836 2.752857 4.812616 6.377249 6.900667 1.109602 4.583968 2.169035 3.713854 4.928506 6.970324 7.161020 7.980439 2.835646 3.706441 0.000000 2.971817 6.644244 2.762093 6.761185 3.183187 4.193783 2.128084 5.104751 4.220509 5.362425 4.741452 6.632484 2.790394 5.670107 6.150063 6.973422 1.106633 5.789993 2.167944 5.192582 4.284131 7.509473 6.749012 8.052238 2.917004 4.336453 1.775343 0.000000 8.243335 3.080618 4.666388 2.306025 7.585315 3.114347 5.625796 2.077440 4.918214 4.014473 6.289929 4.871861 4.875637 2.503275 6.861712 6.252917 6.089433 1.108510 7.177813 2.162096 7.071293 4.646056 7.956326 7.005494 6.053229 3.017732 5.370755 6.673849 0.000000 8.157773 2.861386 4.168435 3.629947 7.937574 3.231079 5.741873 2.128879 5.185941 4.557776 6.572492 5.589606 4.835181 3.262179 7.312059 6.886984 5.992355 1.106474 7.287770 2.160592 7.219643 5.541754 8.385408 7.718830 6.422641 2.570400 5.231190 6.298493 1.788494 0.000000 1.384371 8.454420 6.545664 9.192752 2.671917 6.187983 4.832374 8.162932 7.239047 8.259587 7.537239 9.372442 6.122215 8.465366 8.763066 9.611597 3.774144 8.511851 2.396776 7.421724 6.997358 10.175839 9.183871 10.589802 4.769048 7.734461 4.104473 4.086502 9.124683 9.239175 0.000000 6.595359 1.383996 5.835928 5.999823 7.251445 2.682017 6.322228 4.896615 7.173618 6.993249 8.517858 8.222022 6.267591 5.818128 9.548324 9.415234 5.799186 3.788698 6.480389 2.416652 8.873471 8.329884 10.568536 10.354309 6.882096 5.141445 4.698239 6.297216 4.122430 4.022861 7.521886 0.000000 0.2515218 0.2172550 0.1255882 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= 224 224 224 224 225 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58424 LenC2= 9836 LenP2D= 30859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.75D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 224 224 224 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1669.34429524403 -1668.90177333331 0.442521910720 -1669.68265119505 -0.780877861746 -1669.73538356426 -0.052732369203 -1669.75482135213 -0.019437787878 -1669.76034015504 -0.005518802905 -1669.76091430344 -0.000574148405 -1669.76098863481 -0.000074331369 -1669.76100227768 -0.000013642866 -1669.76107149301 -0.000069215336 -1669.76107080312 0.000000689891 -1669.76107188635 -0.000001083222 -1669.76107197573 -0.000000089389 -1669.76107199995 -0.000000024218 -1669.76107200357 -0.000000003613 -1669.76107200365 -0.000000000087 -1669.76107200372 -0.000000000066 -1669.76107200371 0.000000000006 -1669.76107200 18 1.664794037985e+03 -7.460220756885e+03 2.363078799895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40643852e-01 -2.44165861e-01 -2.19287802e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.028059243 0.004426055 -0.020608213 0.012003509 0.031502357 -0.011061258 0.021056135 0.009616620 -0.065815850 0.005778691 0.041420798 0.056998380 -0.057169967 -0.034908083 0.057664726 -0.004824570 -0.079344420 0.029360425 0.011101960 -0.001680713 -0.009096441 0.008461902 0.003710677 -0.001021569 0.008258738 -0.006147221 -0.003016456 0.004244772 0.009307064 -0.000985072 -0.002059669 -0.008645228 -0.001087355 -0.004493690 0.008134309 0.004862521 -0.012617855 -0.011298465 0.063248723 -0.001376392 -0.031913254 -0.055954304 -0.007738861 -0.009669312 -0.000706140 -0.009666008 0.006162832 0.003263633 -0.003262155 0.018437997 -0.006017848 -0.022935407 0.009608812 -0.003269612 0.040483751 0.029312711 -0.043433545 0.002865155 0.060516409 -0.022283209 0.000975086 -0.002338113 -0.000487695 0.001108766 0.000753074 0.000395219 -0.002361044 -0.002045973 0.000103585 -0.002905594 0.000819237 0.000639383 -0.004930871 0.000682233 0.001517864 -0.003950796 -0.001642798 0.003328046 -0.006078645 -0.009302941 -0.002414733 -0.005726595 -0.000736837 0.012920756 0.000797240 -0.012070772 -0.006728938 0.002740335 -0.004389704 0.007241077 -0.002055128 -0.008968288 0.007893879 0.006217965 -0.009309064 0.004550023 0.079344420 0.022205200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1669.78993898019 -1669.79002641498 -0.000087434791 -1669.79002385642 0.000002558557 -1669.79002747757 -0.000003621152 -1669.79016887416 -0.000141396590 -1669.79016881848 0.000000055682 -1669.79016905144 -0.000000232961 -1669.79016920472 -0.000000153275 -1669.79016927032 -0.000000065603 -1669.79016927142 -0.000000001105 -1669.79016927145 -0.000000000027 -1669.79016927149 -0.000000000035 -1669.79016927150 -0.000000000016 -1669.79016927 13 1.663645080105e+03 -7.392015013176e+03 2.329637911083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.127458 -88.111404 -18.807144 -18.794113 -18.758254 -18.735806 -14.054644 -14.024545 -10.047519 -10.032456 -10.027348 -10.007434 -9.974196 -9.959621 -9.945801 -9.940858 -9.930751 -9.928239 -9.925107 -9.921880 -7.730086 -7.713951 -5.752824 -5.747560 -5.740145 -5.736661 -5.731477 -5.724086 -1.008085 -0.993925 -0.971927 -0.948832 -0.872899 -0.848471 -0.801478 -0.748168 -0.729667 -0.718346 -0.707832 -0.684481 -0.670170 -0.600099 -0.578470 -0.561611 -0.544117 -0.533613 -0.521707 -0.499621 -0.468803 -0.459200 -0.456719 -0.449232 -0.437876 -0.432849 -0.422181 -0.417115 -0.409443 -0.406063 -0.399712 -0.395199 -0.380535 -0.376128 -0.361535 -0.359704 -0.357910 -0.351770 -0.347865 -0.340883 -0.331104 -0.328167 -0.319171 -0.262024 -0.257124 -0.253353 -0.248884 -0.245986 -0.243595 -0.241211 -0.227299 -0.219756 -0.209193 -0.094912 -0.085508 -0.080959 -0.066980 -0.039308 -0.036803 -0.024621 -0.004313 0.002516 0.016045 0.059739 0.077067 0.080642 0.090843 0.099265 0.116574 0.123985 0.131126 0.132872 0.139055 0.149131 0.153395 0.157580 0.161128 0.171446 0.182653 0.185773 0.200050 0.201654 0.212110 0.221102 0.245140 0.253421 0.255310 0.257838 0.260843 0.266604 0.276945 0.280812 0.289495 0.300904 0.308174 0.319387 0.323343 0.330119 0.332500 0.344110 0.355139 0.358272 0.364604 0.366659 0.378619 0.384745 0.387873 0.391423 0.396016 0.407192 0.411453 0.424322 0.437297 0.445250 0.451789 0.455785 0.466965 0.468571 0.478390 0.481521 0.489099 0.494705 0.517197 0.528480 0.533834 0.547347 0.562725 0.563232 0.572195 0.587520 0.595375 0.599376 0.606729 0.616652 0.620025 0.635650 0.649843 0.676027 0.683959 0.703718 0.704580 0.717709 0.727792 0.729092 0.745140 0.760473 0.794344 0.816112 0.821187 0.826552 0.836605 0.857178 0.864074 0.879027 0.886578 0.908421 0.912215 0.930082 0.947035 0.956347 0.973507 0.983772 0.993190 1.003633 1.012667 1.074626 1.089705 1.104480 1.121913 1.134368 1.149930 1.170723 1.191831 1.218028 1.243187 1.257175 1.300027 1.403207 1.415981 1.464225 1.581523 1.602356 1.696594 1.735099 5.057946 5.073933 5.089644 5.101365 5.141625 5.153914 7.297656 7.307102 22.272536 22.377840 22.387764 22.490046 22.559369 22.559733 22.564663 22.575015 22.588545 22.662561 22.679360 22.766109 31.461395 31.493770 41.465797 41.485327 41.544948 41.573009 191.531937 191.540424 121.095918 121.095958 29.117054 29.116689 29.117257 29.117708 22.044914 22.044743 15.956542 15.957088 15.956083 15.956408 15.956359 15.956589 15.953153 15.953739 15.954514 15.955724 15.955580 15.954102 18.390248 18.390364 17.450943 17.458900 17.470801 17.451099 17.459015 17.470792 2.636901 2.667216 2.419949 2.441379 2.166313 2.153958 1.523618 2.022047 1.978694 1.771868 1.735972 1.785296 1.811956 1.705858 1.621276 1.516767 1.611529 1.639494 1.608508 1.519921 1.637071 1.427720 1.457932 1.382324 1.438693 1.560230 1.635358 1.662604 1.936924 1.625884 1.606250 1.614025 1.721423 1.822804 1.606214 1.945015 1.947400 1.719038 1.829408 1.661243 1.337247 1.568996 1.645883 1.945587 2.334598 1.566202 1.374075 1.955915 2.111156 1.960562 2.274183 2.079798 2.333978 2.137480 1.749575 2.132888 1.617175 1.951419 1.677002 1.739661 1.917066 2.309701 2.364940 1.676417 1.373905 1.783358 1.384745 1.358069 1.603099 1.246919 1.294769 1.784949 1.447190 1.330622 1.482776 1.543789 1.485626 1.978243 1.348630 1.683655 1.827288 1.204180 1.344560 1.363941 1.706915 1.490614 1.486101 1.426418 1.384859 1.593893 1.597342 1.799845 1.626231 1.866301 2.285454 1.626188 1.719003 1.988773 1.654349 1.759829 1.730679 1.879155 1.810895 1.933402 2.340501 1.833081 1.676274 1.962702 2.410788 2.107238 1.988908 2.127204 2.264841 2.285705 2.790565 2.583430 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74106 1.22733 0.97759 1.00865 1.08466 0.87725 1.79597 1.80096 1.79906 0.21129 0.21049 0.21021 0.66722 0.73297 0.71659 0.53608 0.71356 0.66575 0.74106 1.22734 0.97754 1.00885 1.08086 0.88276 1.79030 1.79869 1.80699 0.21193 0.21046 0.21002 0.59923 0.70799 0.80372 0.39145 0.64978 0.91587 1.13249 0.85923 0.96452 0.88930 1.21526 1.13745 1.03323 0.40565 0.40365 0.27318 1.13252 0.85920 0.97143 0.86588 1.20945 1.08372 1.08252 0.44326 0.30375 0.32688 1.13257 0.85913 0.98060 0.86135 1.16776 1.12156 1.07377 0.33951 0.37507 0.25667 1.13254 0.85914 0.97875 0.85859 1.29829 1.05817 1.01301 0.41383 0.20750 0.34161 1.15916 0.83114 0.82878 0.69818 0.98503 1.09150 1.03895 0.18802 0.30905 0.23069 1.15916 0.83114 0.82453 0.72193 0.99566 1.06341 1.05753 0.19676 0.28225 0.25111 1.17433 0.81379 0.75010 0.47410 0.89017 0.91546 0.80026 -0.03555 -0.15420 0.18496 1.17437 0.81380 0.75157 0.51171 0.90367 0.88900 0.80193 -0.03068 -0.12023 0.18244 1.17439 0.81402 0.75300 0.54644 0.90200 0.93233 0.77851 0.04434 0.19311 0.23357 1.17440 0.81398 0.75652 0.56198 0.89548 0.95554 0.75370 0.05461 0.17575 0.20579 1.17450 0.81393 0.78535 0.30896 0.87989 0.78804 0.82421 0.10098 0.11269 0.05703 1.17452 0.81390 0.78726 0.28096 0.83746 0.85232 0.80031 0.13509 0.10457 0.08589 1.17443 0.81414 0.75791 0.52282 0.91351 0.92613 0.76154 0.08377 0.06321 0.20662 1.17442 0.81414 0.75673 0.53341 0.92857 0.90935 0.76707 0.14696 -0.02961 0.22628 1.17424 0.81424 0.73314 0.64237 0.81291 0.92942 0.92897 0.06357 0.11413 0.10374 1.17424 0.81424 0.73143 0.64647 0.80340 0.89156 0.97443 0.00908 0.13381 0.21044 1.17471 0.81390 0.78703 0.54045 0.82781 0.78020 0.83100 0.11658 0.17574 0.12054 1.17480 0.81386 0.79730 0.49867 0.87997 0.83916 0.69442 0.11466 0.07530 0.20320 0.51449 0.23151 0.50974 0.21128 0.51488 0.24714 0.51477 0.24635 0.48023 0.15829 0.46737 0.15830 0.49607 0.18773 0.50177 0.21707 0.49360 0.20653 0.50618 0.22926 0.48783 0.35971 0.48885 0.36873 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.023295 -0.014839 -0.313941 -0.278607 -0.167984 -0.161436 -0.360506 -0.383468 0.186581 0.122418 -0.371707 -0.347754 0.154421 0.127705 -0.224072 -0.227304 -0.316728 -0.389103 -0.167958 -0.091335 0.254004 0.278980 0.237984 0.238880 0.361480 0.374328 0.316201 0.281160 0.299867 0.264556 0.152461 0.142419 0.00000 1.20394338e-01 -1.29951951e+00 -1.94701338e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3060 -3.3030 -0.4949 3.3539 -108.8217 -128.2884 -140.3132 0.5724 0.5361 -6.1483 16.9861 -2.4806 -14.5054 0.5724 0.5361 -6.1483 -171.4262 -68.9562 -1.6752 -21.6523 -30.0223 38.7100 -43.4216 1.5975 -19.1877 -9.4875 -4861.6603 -4953.7914 -632.9264 169.3118 127.2370 5.2888 176.3598 151.4712 287.6384 -1573.7410 -1037.3650 -956.2596 42.4551 154.8809 40.3193 0 -1669.7901693 3.731E-9 2.682E-5 12.62873,-1.8443001,-10.7844299,0.4255766,0.398565,-4.5711295 C01 [X(C12H12N2O4S2)] 0.1203943 -1.2995195 -0.1947013 @ -0.000034661 -0.000001375 0.000025234 0.000010735 -0.000020837 0.000010246 0.000007745 0.000018917 -0.000037441 0.000008137 -0.000022850 -0.000010984 0.000028544 0.000020053 -0.000007626 0.000004872 0.000076435 -0.000006909 -0.000000080 -0.000100311 -0.000070614 -0.000016038 0.000014263 -0.000037146 -0.000007369 -0.000057294 -0.000016224 0.000016666 0.000044231 0.000014382 0.000015876 -0.000005478 -0.000015889 0.000027997 0.000013710 -0.000000601 -0.000021046 0.000013067 0.000072373 -0.000053170 0.000024658 0.000027676 -0.000008874 0.000021749 0.000010191 -0.000009257 -0.000023534 -0.000008174 -0.000010240 0.000054546 0.000019647 0.000016416 0.000037265 0.000013774 0.000002438 -0.000049785 -0.000003704 0.000020988 -0.000082633 -0.000021781 0.000007016 0.000006488 0.000007261 0.000000258 -0.000001675 -0.000001542 -0.000006211 0.000005470 -0.000004698 -0.000000084 -0.000003000 0.000004087 0.000010204 0.000038902 0.000037200 0.000016361 -0.000023130 -0.000013662 -0.000020435 0.000010507 0.000011314 0.000006923 -0.000007984 -0.000002213 -0.000001804 -0.000008605 0.000004279 -0.000002629 -0.000005937 0.000008687 -0.000004127 0.000007246 -0.000007864 -0.000005153 0.000006924 0.000000720 300.2693999999998 AuxInfo=1/0/N:15,16,11,12,17,18,9,10,19,20,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:32SSO1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s3s7s9;s4s8s10;s11;s12s15;s7;s8;s1s5s17;s2s6s18;s11;s12;s15;s16;s7;s8;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000277770 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H12N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2693999999998 0 1 AuxInfo=1/0/N:15,16,11,12,17,18,9,10,19,20,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:32SSO1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s3s7s9;s4s8s10;s11;s12s15;s7;s8;s1s5s17;s2s6s18;s11;s12;s15;s16;s7;s8;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28203.inp" -scrdir="/scratch/" chk=000277770-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 000277770 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000116 0.000042 0.101130 0.023337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.554971e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1728.9418621393 240 552 240 81 81 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2693999999998 AuxInfo=1/0/N:15,16,11,12,17,18,9,10,19,20,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:32SSO1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s3s7s9;s4s8s10;s11;s12s15;s7;s8;s1s5s17;s2s6s18;s11;s12;s15;s16;s7;s8;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.466796 0.000000 5.480936 5.582629 0.000000 8.507791 5.215178 4.639465 0.000000 2.746095 7.823549 4.919243 7.114877 0.000000 5.235917 2.755257 3.428054 4.188705 5.154780 0.000000 4.115287 6.446975 2.308008 5.115601 2.724447 3.739399 0.000000 7.208957 4.137386 2.731365 2.326454 6.403992 2.846880 4.016185 0.000000 6.552666 6.825079 2.457854 3.690618 4.887164 4.535395 2.442757 3.094158 0.000000 7.568615 6.429378 3.209357 2.423731 5.924128 4.536763 3.578389 2.483762 1.429952 0.000000 7.008348 8.228604 3.497831 4.823079 5.052334 5.849971 3.030336 4.489166 1.419786 2.461414 0.000000 8.791527 7.581646 4.541560 2.832994 6.891067 5.854355 4.752943 3.672632 2.449910 1.418722 2.808533 0.000000 5.268721 6.103151 1.281112 4.326218 4.091556 3.633739 1.370237 2.998036 1.511044 2.589516 2.501283 3.864671 0.000000 7.685428 5.107526 3.401372 1.274743 6.386574 3.651720 4.108989 1.382838 2.626692 1.518240 3.896331 2.479519 3.156086 0.000000 8.329213 9.149322 4.748073 5.042436 6.185493 6.922613 4.373940 5.234703 2.463942 2.851262 1.410457 2.440979 3.816123 4.361620 0.000000 9.139397 8.861929 5.172275 4.212697 7.020977 6.922791 5.085685 4.902375 2.840573 2.466951 2.440193 1.409002 4.349485 3.803422 1.413238 0.000000 2.813482 6.180748 2.778378 6.072691 2.449094 3.547554 1.463357 4.672155 3.812044 4.852890 4.443784 6.120331 2.459535 5.091187 5.814270 6.534522 0.000000 7.525288 2.818497 3.759720 2.808827 7.073227 2.482908 4.976053 1.451266 4.475036 3.828193 5.887380 4.914630 4.174956 2.459009 6.636583 6.223916 5.322313 0.000000 1.850333 7.090968 4.269884 7.046676 1.249467 4.484556 2.436676 5.960502 4.856539 5.909531 5.246389 7.054355 3.733573 6.209736 6.528752 7.334594 1.523275 6.529084 0.000000 6.436691 1.873206 3.880639 3.822510 6.351711 1.244451 4.688807 2.483033 4.960099 4.647642 6.358771 5.880532 4.272209 3.453009 7.303797 7.097632 4.654473 1.537885 5.698220 0.000000 6.510304 8.715225 3.637073 5.786076 4.607169 6.201825 2.867266 5.198087 2.176058 3.451414 1.095952 3.904484 2.672135 4.793459 2.173441 3.433172 4.135449 6.559288 4.807554 6.854020 0.000000 9.590816 7.571420 5.299792 2.484156 7.734811 6.177723 5.642531 3.877279 3.429209 2.155190 3.901833 1.094320 4.739032 2.601301 3.439881 2.184148 6.950163 4.910807 7.889635 6.018258 4.997688 0.000000 8.846932 10.211778 5.613379 6.106079 6.615537 7.919418 5.083674 6.313461 3.452530 3.946347 2.174765 3.437197 4.675674 5.456213 1.095119 2.183449 6.481439 7.722498 7.060711 8.356779 2.500281 4.353051 0.000000 10.174195 9.750472 6.248107 4.856771 7.964441 7.920483 6.152747 5.819719 3.935558 3.454326 3.435477 2.173970 5.444386 4.652809 2.180976 1.095008 7.607974 7.084616 8.353288 8.034799 4.341689 2.519868 2.521087 0.000000 4.336804 7.047743 3.235958 5.238731 2.282762 4.313057 1.025386 4.578943 2.612322 3.701539 2.896524 4.674252 2.097292 4.384485 4.095614 4.851192 2.138667 5.556007 2.499607 5.286480 2.722197 5.574080 4.717192 5.856919 0.000000 6.699448 4.521099 1.790641 3.244833 6.045332 2.941881 3.498426 1.036074 2.781969 2.634122 4.133212 3.942398 2.363854 2.095391 5.060663 4.981968 4.081588 2.155385 5.491565 2.834858 4.685255 4.373758 6.088157 5.973195 4.224515 0.000000 3.021557 5.127516 2.777236 5.717749 3.152491 2.575526 2.117361 4.201486 4.135913 4.914504 5.043094 6.267836 2.752857 4.812617 6.377249 6.900667 1.109601 4.583969 2.169035 3.713854 4.928506 6.970325 7.161020 7.980439 2.835645 3.706441 0.000000 2.971816 6.644243 2.762093 6.761184 3.183188 4.193783 2.128084 5.104751 4.220509 5.362425 4.741452 6.632484 2.790394 5.670107 6.150064 6.973422 1.106633 5.789993 2.167944 5.192581 4.284131 7.509474 6.749013 8.052239 2.917004 4.336453 1.775342 0.000000 8.243335 3.080618 4.666389 2.306024 7.585316 3.114347 5.625797 2.077440 4.918214 4.014473 6.289929 4.871861 4.875637 2.503276 6.861713 6.252917 6.089433 1.108510 7.177813 2.162097 7.071294 4.646056 7.956326 7.005494 6.053229 3.017733 5.370756 6.673849 0.000000 8.157773 2.861386 4.168436 3.629948 7.937575 3.231078 5.741873 2.128880 5.185941 4.557775 6.572492 5.589607 4.835181 3.262180 7.312061 6.886985 5.992355 1.106474 7.287770 2.160593 7.219644 5.541755 8.385409 7.718831 6.422641 2.570400 5.231191 6.298493 1.788494 0.000000 1.384371 8.454420 6.545664 9.192752 2.671917 6.187983 4.832374 8.162931 7.239047 8.259588 7.537239 9.372442 6.122216 8.465367 8.763066 9.611597 3.774144 8.511851 2.396777 7.421723 6.997358 10.175840 9.183871 10.589803 4.769048 7.734461 4.104472 4.086502 9.124683 9.239175 0.000000 6.595359 1.383996 5.835928 5.999822 7.251446 2.682017 6.322228 4.896615 7.173617 6.993249 8.517859 8.222022 6.267591 5.818129 9.548324 9.415234 5.799185 3.788697 6.480389 2.416652 8.873471 8.329885 10.568536 10.354309 6.882095 5.141445 4.698239 6.297216 4.122431 4.022861 7.521886 0.000000 C12H12N2O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2693999999998 AuxInfo=1/0/N:15,16,11,12,17,18,9,10,19,20,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:32SSO1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s3s7s9;s4s8s10;s11;s12s15;s7;s8;s1s5s17;s2s6s18;s11;s12;s15;s16;s7;s8;s17;s17;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2515218 0.2172550 0.1255882 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58424 LenC2= 9836 LenP2D= 30859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.75D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 224 224 224 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1669.36122639533 -1668.01313964999 1.348086745344 -1668.85835860356 -0.845218953573 -1669.68034111753 -0.821982513970 -1669.70809542679 -0.027754309261 -1669.77981119885 -0.071715772052 -1669.78779083335 -0.007979634505 -1669.78980713813 -0.002016304782 -1669.79001711020 -0.000209972073 -1669.79012926676 -0.000112156556 -1669.79015195484 -0.000022688077 -1669.79015957293 -0.000007618092 -1669.79010358420 0.000055988728 -1669.79010351237 0.000000071828 -1669.79010373711 -0.000000224738 -1669.79010388581 -0.000000148694 -1669.79010395167 -0.000000065860 -1669.79010395351 -0.000000001846 -1669.79010395381 -0.000000000298 -1669.79010395380 0.000000000008 -1669.79010395381 -0.000000000006 -1669.79010395 21 1.663645314629e+03 -7.392015502438e+03 2.329638221715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425205996. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.30D-14 1.01D-09 XBig12= 4.42D+02 7.40D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.30D-14 1.01D-09 XBig12= 2.38D+02 2.77D+00. 96 vectors produced by pass 2 Test12= 1.30D-14 1.01D-09 XBig12= 1.09D+00 1.68D-01. 96 vectors produced by pass 3 Test12= 1.30D-14 1.01D-09 XBig12= 1.40D-03 4.94D-03. 87 vectors produced by pass 4 Test12= 1.30D-14 1.01D-09 XBig12= 2.99D-07 6.27D-05. 16 vectors produced by pass 5 Test12= 1.30D-14 1.01D-09 XBig12= 2.18D-11 4.62D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.01D-09 XBig12= 2.86D-15 5.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 490 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.586 -26.688 229.385 -15.251 11.945 114.137 403.648 -31.846 435.455 -63.113 46.092 245.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2569.700S 2018-03-26T04:25:05.000+02:00 -88.12746 -88.11141 -18.80715 -18.79409 -18.75826 -18.73580 -14.05465 -14.02454 -10.04752 -10.03245 -10.02735 -10.00742 -9.97420 -9.95962 -9.94578 -9.94084 -9.93074 -9.92823 -9.92509 -9.92187 -7.73009 -7.71395 -5.75283 -5.74757 -5.74015 -5.73666 -5.73148 -5.72409 -1.00809 -0.99392 -0.97193 -0.94883 -0.87290 -0.84847 -0.80147 -0.74817 -0.72966 -0.71834 -0.70783 -0.68448 -0.67017 -0.60010 -0.57846 -0.56161 -0.54411 -0.53361 -0.52171 -0.49962 -0.46880 -0.45920 -0.45672 -0.44923 -0.43787 -0.43284 -0.42218 -0.41711 -0.40945 -0.40606 -0.39971 -0.39520 -0.38053 -0.37613 -0.36153 -0.35971 -0.35791 -0.35177 -0.34786 -0.34088 -0.33109 -0.32816 -0.31917 -0.26203 -0.25713 -0.25335 -0.24888 -0.24599 -0.24359 -0.24121 -0.22730 -0.21975 -0.20919 -0.09492 -0.08550 -0.08096 -0.06697 -0.03930 -0.03681 -0.02462 -0.00431 0.00251 0.01605 0.05973 0.07708 0.08065 0.09087 0.09927 0.11658 0.12400 0.13113 0.13288 0.13907 0.14915 0.15340 0.15760 0.16113 0.17145 0.18268 0.18579 0.20006 0.20169 0.21213 0.22113 0.24517 0.25344 0.25532 0.25791 0.26088 0.26664 0.27703 0.28086 0.28953 0.30091 0.30818 0.31941 0.32336 0.33012 0.33249 0.34413 0.35514 0.35833 0.36460 0.36668 0.37865 0.38479 0.38790 0.39144 0.39602 0.40721 0.41145 0.42435 0.43731 0.44528 0.45180 0.45579 0.46697 0.46858 0.47840 0.48154 0.48911 0.49469 0.51720 0.52848 0.53383 0.54732 0.56272 0.56323 0.57218 0.58752 0.59537 0.59938 0.60672 0.61667 0.62001 0.63563 0.64983 0.67603 0.68395 0.70374 0.70457 0.71772 0.72779 0.72910 0.74514 0.76048 0.79435 0.81611 0.82118 0.82656 0.83662 0.85717 0.86407 0.87903 0.88659 0.90842 0.91222 0.93007 0.94708 0.95638 0.97351 0.98375 0.99318 1.00370 1.01270 1.07464 1.08972 1.10454 1.12192 1.13438 1.14995 1.17075 1.19185 1.21805 1.24321 1.25717 1.30005 1.40322 1.41597 1.46422 1.58150 1.60236 1.69662 1.73511 5.05792 5.07392 5.08960 5.10134 5.14158 5.15388 7.29763 7.30707 22.27255 22.37784 22.38776 22.49006 22.55938 22.55974 22.56466 22.57502 22.58856 22.66258 22.67937 22.76612 31.46139 31.49377 41.46579 41.48534 41.54495 41.57301 191.53193 191.54042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.023299 -0.014847 -0.313981 -0.278615 -0.167951 -0.161464 -0.360491 -0.383643 0.186462 0.122691 -0.371752 -0.347812 0.154520 0.127812 -0.224077 -0.227320 -0.316637 -0.389176 -0.168038 -0.091249 0.254010 0.278996 0.237971 0.238883 0.361483 0.374330 0.316153 0.281117 0.299871 0.264562 0.152472 0.142417 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S O O O O N N C C C C C C C C C C C C 0.175772 0.127571 -0.313981 -0.278615 -0.167951 -0.161464 0.000992 -0.009312 0.186462 0.122691 -0.117741 -0.068816 0.154520 0.127812 0.013894 0.011563 0.280633 0.175257 -0.168038 -0.091249 0.00000 -8.42937539e-01 -9.49860328e-01 3.58647293e-01 2.35586481e+02 -2.66882070e+01 2.29385475e+02 -1.52509284e+01 1.19448223e+01 1.14137424e+02 -5.3608 -1.2295 -0.0019 0.0005 0.0020 4.3653 13.0788 24.7375 35.3788 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9982 24.7296 35.3772 36.7300 52.5826 58.9332 63.8516 79.3937 115.0323 138.2930 168.1461 175.8715 195.6847 235.1687 241.4635 272.6580 299.9854 317.2250 322.5514 328.5211 353.9156 386.0912 400.3698 410.6711 425.6626 443.3338 481.0108 482.7679 510.6970 565.7813 638.6274 656.5795 669.5926 692.7542 712.8539 731.5632 745.8873 776.6039 778.6440 792.3169 803.7922 813.4210 862.0202 891.7652 900.1662 961.5906 969.6315 973.8554 999.6130 1002.2533 1014.0029 1037.3689 1061.9134 1085.5035 1114.2929 1161.9173 1176.4673 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