Gaussian 09 GINC-KIMIK2075 CBGUSER 000265590 EM64L-G09RevD.01 5-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 259.09116099999983 0 1 AuxInfo=1/0/N:12,18,16,17,14,15,10,11,13,9,8,7,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,13.1,14.1,15.1,18.4/rA:31P4OOO1O1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s7;s2s9;s3s9;s9;s8;s13;s13;s14;s15;s16s17;s10;s10;s11;s11;s12;s12;s12;s8;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8620.inp" -scrdir="/scratch/" chk=000265590.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265590 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 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 5 6 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 3 4 8 10 11 7 7 9 13 26 10 11 12 19 20 21 22 23 24 25 14 15 16 27 17 28 18 29 18 30 31 1.6539 1.6571 1.4593 1.7589 1.4337 1.4323 1.2138 1.2137 1.5552 1.4311 1.0396 1.5449 1.5455 1.53 1.1176 1.11 1.1083 1.1186 1.1013 1.1007 1.099 1.4117 1.4083 1.3945 1.0865 1.3964 1.0913 1.3987 1.0903 1.3979 1.0909 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 3 3 4 1 1 5 5 6 1 1 13 7 7 7 10 10 11 2 2 2 9 9 19 3 3 3 9 9 21 9 9 9 23 23 24 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 8 4 8 8 10 11 6 9 9 13 26 26 10 11 12 11 12 12 9 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 14 15 15 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 103.4032 113.741 104.6307 113.8207 100.3302 118.962 116.6904 117.7782 126.1681 116.7995 116.9227 120.1869 116.5723 113.0266 109.7687 109.9616 105.414 112.4403 109.5227 109.4927 113.4441 101.5614 109.8611 111.1621 111.1371 109.2437 114.6715 109.3868 101.3889 110.7311 111.0198 109.2001 112.0436 112.1647 111.7177 106.8653 106.7616 106.938 118.2348 121.6549 120.0047 119.6579 120.5798 119.7617 119.2796 122.0086 118.7101 120.5512 119.5747 119.8735 120.9426 119.2517 119.8057 119.5626 120.2154 120.2208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3 4 8 2 4 8 2 2 3 3 4 4 1 1 1 1 1 1 5 5 5 6 6 6 1 1 26 26 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 8 8 15 15 8 8 14 14 13 13 27 27 13 13 28 28 14 14 29 29 15 15 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 3 3 3 8 8 8 8 8 8 10 10 10 11 11 11 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 10 10 11 11 11 13 26 13 26 13 26 9 19 20 9 21 22 10 11 12 10 11 12 14 15 14 15 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 25 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 49.1631 173.1067 -55.4758 -46.4819 -170.3731 61.4192 -66.2963 150.867 -173.2202 43.943 62.0234 -80.8134 -55.0274 -174.3911 70.0408 49.7605 -75.3109 169.442 -31.3826 -155.5832 86.4862 152.1865 27.9859 -89.9447 -149.3415 34.396 -5.2896 178.4479 -71.831 41.8798 163.7891 50.9153 164.6261 -73.4645 172.8855 -73.4037 48.5057 74.2957 -161.3413 -39.8653 -48.342 76.021 -162.503 -170.3293 -45.9663 75.5097 -59.4349 60.7591 -179.1828 58.5994 178.7934 -61.1485 -177.6805 -57.4866 62.5715 -176.0854 4.1996 0.2409 -179.4741 176.2624 -4.2135 0.0649 179.5889 -0.2535 -179.9787 179.4639 -0.2613 -0.3643 179.5406 -179.9041 0.0007 -0.0407 -179.656 179.6837 0.0683 0.3542 179.9695 -179.5502 0.0652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 186 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8559 LenP2D= 27598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.38D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00305 0.00378 0.00518 0.01154 0.01321 0.01344 0.01789 0.01969 0.02034 0.02066 0.02111 0.02117 0.02125 0.02127 0.02138 0.02608 0.03835 0.03958 0.05028 0.05549 0.05647 0.05672 0.05886 0.06082 0.06120 0.06906 0.08662 0.09669 0.09901 0.11722 0.11955 0.13183 0.13894 0.14507 0.15290 0.15560 0.15892 0.15992 0.15998 0.16000 0.16002 0.16005 0.16014 0.16039 0.16401 0.17844 0.20072 0.22000 0.22032 0.22659 0.23659 0.24903 0.25174 0.26079 0.27402 0.27640 0.28040 0.28949 0.29415 0.31718 0.31783 0.32657 0.32861 0.33548 0.33619 0.33789 0.34001 0.34713 0.34766 0.34798 0.35167 0.35236 0.38646 0.40843 0.41052 0.41205 0.41272 0.42037 0.42200 0.45415 0.45493 0.46105 0.47036 0.82347 0.94881 0.98224 RFO step: Lambda=-2.08780366D-06. 1 2 3 0.00263304 0.00000893 0.00000000 0.00002441 0.00002414 0.00002414 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 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.29574 3.29695 2.97262 3.30006 2.79534 2.80208 2.42225 2.42169 2.97469 2.69816 1.93501 2.91896 2.91975 2.92683 2.07800 2.09330 2.09476 2.07882 2.08482 2.08558 2.08613 2.68305 2.68209 2.66599 2.07403 2.66646 2.07019 2.67192 2.07059 2.67194 2.07030 2.06865 1.79546 1.95131 1.83584 2.00648 1.72561 2.11107 2.03415 2.05951 2.18568 2.04121 2.05357 2.21126 1.99998 2.02788 1.90307 1.91467 1.83551 1.97523 1.91746 1.91268 1.97439 1.81904 1.92037 1.93173 1.89068 1.92735 2.01280 1.91407 1.81258 1.87268 1.92856 1.92279 1.92770 1.93440 1.92037 1.89446 1.89268 1.89327 2.07025 2.12300 2.08985 2.09459 2.09443 2.09415 2.08713 2.10549 2.09055 2.10337 2.08294 2.09687 2.11088 2.07778 2.09451 2.08054 2.10113 2.10150 0.77778 2.94015 -1.02090 -0.69897 -2.82436 1.18452 -1.09164 2.37895 -2.94206 0.52853 1.13718 -1.67542 -0.97326 -3.07272 1.14394 0.82072 -1.29511 2.93337 -0.59998 -2.77209 1.45550 2.61660 0.44450 -1.61110 -2.97937 0.17698 -0.17132 2.98503 -1.15165 0.88229 2.99767 0.98442 3.01835 -1.14945 3.12847 -1.12078 0.99460 1.22039 -2.92471 -0.82808 -0.90920 1.22889 -2.95767 -3.05590 -0.91781 1.17881 -1.01976 1.08048 -3.10874 1.02596 3.12621 -1.06301 -3.07671 -0.97646 1.11750 -3.12171 0.02447 0.00541 -3.13160 3.12374 -0.02372 -0.00294 3.13279 -0.00313 -3.13915 3.13388 -0.00215 -0.00185 3.13445 -3.13763 -0.00132 -0.00162 -3.13623 3.13436 -0.00025 0.00413 3.13874 -3.13212 0.00248 -0.00020 -0.00027 0.00068 0.00025 -0.00018 -0.00019 0.00044 0.00031 0.00042 0.00009 0.00007 -0.00007 -0.00011 -0.00008 0.00003 0.00005 0.00003 0.00006 -0.00005 -0.00004 0.00000 -0.00006 0.00003 -0.00003 -0.00005 -0.00006 -0.00001 -0.00008 -0.00002 -0.00006 -0.00002 -0.00002 0.00004 0.00006 -0.00009 -0.00002 0.00001 -0.00001 -0.00003 0.00003 -0.00006 0.00002 0.00004 -0.00024 0.00009 0.00012 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00008 -0.00007 -0.00001 0.00006 -0.00004 0.00003 -0.00002 0.00005 0.00000 0.00003 0.00003 -0.00003 -0.00005 -0.00005 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00007 -0.00006 0.00004 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00004 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00074 -0.00080 0.00071 0.00162 -0.00042 -0.00058 0.00082 0.00073 0.00200 0.00017 0.00038 -0.00025 -0.00023 -0.00019 0.00025 0.00005 -0.00003 0.00030 -0.00016 -0.00016 -0.00006 -0.00004 -0.00005 -0.00008 -0.00013 -0.00011 -0.00003 -0.00018 -0.00005 -0.00015 -0.00006 -0.00007 -0.00020 0.00129 -0.00102 -0.00010 0.00024 -0.00037 0.00004 0.00048 0.00008 -0.00014 0.00006 -0.00148 -0.00068 -0.00064 -0.00067 -0.00073 -0.00042 0.00072 0.00047 0.00053 0.00037 -0.00008 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-0.00013 -0.00010 -0.00022 0.00067 0.00034 -0.00015 0.00007 -0.00008 -0.00024 -0.00018 0.00011 0.00007 -0.00014 0.00002 0.00005 0.00008 -0.00008 0.00012 0.00005 0.00001 0.00002 0.00005 0.00004 0.00002 0.00003 0.00003 0.00003 0.00023 -0.00010 -0.00033 0.00020 0.00010 -0.00005 -0.00043 0.00042 -0.00036 0.00020 0.00015 -0.00100 0.00036 0.00049 0.00028 -0.00006 0.00007 -0.00013 -0.00008 -0.00006 -0.00018 -0.00017 -0.00005 0.00001 0.00050 -0.00015 0.00010 0.00015 -0.00024 0.00039 -0.00019 -0.00026 0.00001 0.00011 0.00022 -0.00004 -0.00016 -0.00015 -0.00001 0.00009 -0.00007 -0.00001 0.00000 0.00001 0.00013 0.00007 -0.00020 0.00006 -0.00002 -0.00004 -0.00011 0.00011 0.00000 0.00000 0.00003 -0.00003 0.00026 0.00059 0.00018 0.00092 0.00077 0.00065 0.00159 0.00204 0.00140 0.00185 0.00109 0.00154 -0.00114 -0.00094 -0.00065 -0.00150 -0.00219 -0.00184 -0.00341 -0.00340 -0.00333 -0.00331 -0.00330 -0.00324 -0.00224 -0.00234 -0.00272 -0.00282 0.00081 0.00048 0.00063 0.00085 0.00052 0.00067 0.00061 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0.00004 -0.00001 0.00005 -0.00008 0.00003 0.00002 0.00003 -0.00006 -0.00008 0.00006 0.00002 0.00007 -0.00006 -0.00001 0.00068 0.00147 0.00071 0.00000 -0.00156 -0.00133 -0.00296 0.00565 -0.00278 0.00582 -0.00292 0.00568 -0.00039 0.00028 0.00008 -0.00176 -0.00267 -0.00270 -0.00279 -0.00275 -0.00271 -0.00264 -0.00261 -0.00257 0.00193 0.00284 -0.00683 -0.00592 0.00005 -0.00048 -0.00016 -0.00084 -0.00137 -0.00105 0.00048 -0.00005 0.00026 0.00174 0.00239 0.00241 0.00240 0.00306 0.00308 0.00114 0.00179 0.00181 0.00008 0.00019 0.00012 -0.00038 -0.00027 -0.00034 0.00097 0.00108 0.00101 0.00054 0.00062 -0.00034 -0.00027 -0.00116 -0.00176 -0.00024 -0.00085 0.00084 0.00046 0.00076 0.00039 0.00034 0.00049 0.00094 0.00109 -0.00074 -0.00063 -0.00036 -0.00025 0.00015 0.00004 0.00000 -0.00011 3.29456 3.29563 2.97350 3.30180 2.79465 2.80137 2.42296 2.42219 2.97736 2.69867 1.93524 2.91877 2.91944 2.92640 2.07807 2.09346 2.09479 2.07898 2.08468 2.08546 2.08615 2.68293 2.68215 2.66596 2.07391 2.66638 2.07022 2.67178 2.07056 2.67182 2.07027 2.06861 1.79550 1.95250 1.83448 2.00657 1.72595 2.11064 2.03377 2.06042 2.18540 2.04127 2.05379 2.20895 1.99984 2.02791 1.90268 1.91388 1.83516 1.97583 1.91784 1.91314 1.97459 1.81878 1.92026 1.93123 1.89101 1.92769 2.01261 1.91427 1.81251 1.87335 1.92793 1.92277 1.92762 1.93432 1.92041 1.89463 1.89267 1.89323 2.07019 2.12307 2.08981 2.09456 2.09447 2.09414 2.08718 2.10541 2.09058 2.10339 2.08297 2.09681 2.11080 2.07784 2.09453 2.08061 2.10107 2.10148 0.77847 2.94163 -1.02019 -0.69897 -2.82592 1.18320 -1.09459 2.38459 -2.94484 0.53435 1.13426 -1.66974 -0.97365 -3.07244 1.14402 0.81896 -1.29778 2.93067 -0.60277 -2.77484 1.45279 2.61396 0.44189 -1.61367 -2.97744 0.17982 -0.17815 2.97911 -1.15159 0.88181 2.99751 0.98358 3.01698 -1.15051 3.12895 -1.12084 0.99486 1.22213 -2.92232 -0.82567 -0.90680 1.23194 -2.95459 -3.05476 -0.91602 1.18062 -1.01968 1.08068 -3.10862 1.02558 3.12594 -1.06335 -3.07574 -0.97538 1.11851 -3.12117 0.02509 0.00507 -3.13186 3.12258 -0.02549 -0.00318 3.13194 -0.00228 -3.13869 3.13465 -0.00176 -0.00151 3.13494 -3.13669 -0.00023 -0.00237 -3.13686 3.13400 -0.00050 0.00428 3.13877 -3.13212 0.00237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000678 0.000092 0.009397 0.002638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.264959e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 5 6 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 3 4 8 10 11 7 7 9 13 26 10 11 12 19 20 21 22 23 24 25 14 15 16 27 17 28 18 29 18 30 31 1.744 1.7447 1.573 1.7463 1.4792 1.4828 1.2818 1.2815 1.5741 1.4278 1.024 1.5446 1.5451 1.5488 1.0996 1.1077 1.1085 1.1001 1.1032 1.1036 1.1039 1.4198 1.4193 1.4108 1.0975 1.411 1.0955 1.4139 1.0957 1.4139 1.0956 1.0947 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 3 3 4 1 1 5 5 6 1 1 13 7 7 7 10 10 11 2 2 2 9 9 19 3 3 3 9 9 21 9 9 9 23 23 24 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 8 4 8 8 10 11 6 9 9 13 26 26 10 11 12 11 12 12 9 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 14 15 15 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 102.8722 111.8016 105.186 114.9628 98.8704 120.9553 116.5484 118.0012 125.2303 116.9529 117.661 126.6957 114.5907 116.1888 109.0381 109.7024 105.167 113.1723 109.8623 109.5884 113.1243 104.2233 110.0293 110.6797 108.3281 110.4291 115.3248 109.668 103.8532 107.2964 110.4986 110.1679 110.4494 110.8329 110.029 108.5443 108.4426 108.4763 118.6164 121.6387 119.7395 120.0113 120.0023 119.9859 119.5839 120.6356 119.7797 120.5141 119.3436 120.1416 120.9444 119.0481 120.0068 119.2061 120.3857 120.407 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 4 8 2 4 8 2 2 3 3 4 4 1 1 1 1 1 1 5 5 5 6 6 6 1 1 26 26 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 8 8 15 15 8 8 14 14 13 13 27 27 13 13 28 28 14 14 29 29 15 15 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 3 3 3 8 8 8 8 8 8 10 10 10 11 11 11 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 10 10 11 11 11 13 26 13 26 13 26 9 19 20 9 21 22 10 11 12 10 11 12 14 15 14 15 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 25 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 44.5637 168.4583 -58.4935 -40.0478 -161.8241 67.8682 -62.5461 136.3036 -168.5673 30.2824 65.1557 -95.9946 -55.7636 -176.0538 65.5431 47.0239 -74.2042 168.0698 -34.3764 -158.8288 83.3941 149.9201 25.4677 -92.3093 -170.7055 10.1401 -9.8162 171.0295 -65.9845 50.5514 171.7539 56.4029 172.9387 -65.8588 179.2481 -64.2161 56.9864 69.9232 -167.5734 -47.4457 -52.0933 70.4101 -169.4622 -175.0902 -52.5868 67.5409 -58.4281 61.9072 -178.1175 58.7831 179.1185 -60.9062 -176.2823 -55.947 64.0283 -178.8609 1.4018 0.3099 -179.4273 178.9769 -1.3593 -0.1682 179.4957 -0.1791 -179.8602 179.5582 -0.1229 -0.1059 179.591 -179.7727 -0.0758 -0.093 -179.6927 179.5856 -0.0141 0.2367 179.8363 -179.4574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.09116099999983 AuxInfo=1/0/N:12,18,16,17,14,15,10,11,13,9,8,7,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,13.1,14.1,15.1,18.4/rA:31P4OOO1O1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s7;s2s9;s3s9;s9;s8;s13;s13;s14;s15;s16s17;s10;s10;s11;s11;s12;s12;s12;s8;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.653910 0.000000 1.657135 2.598488 0.000000 1.459342 2.609322 2.613271 0.000000 4.418314 3.264253 4.081230 5.284205 0.000000 4.385573 4.000860 3.281415 5.237260 2.164551 0.000000 3.867464 3.106134 3.154785 4.854278 1.213780 1.213740 0.000000 1.758899 2.701616 2.623960 2.776559 5.519343 5.484835 4.900430 0.000000 3.095584 2.490937 2.507607 4.397002 2.365161 2.366659 1.555174 3.652550 0.000000 2.630820 1.433734 2.955023 3.892132 2.736503 3.601454 2.535841 3.096072 1.544896 0.000000 2.647617 2.952962 1.432288 3.900737 3.614881 2.726586 2.539351 3.077656 1.545522 2.568693 0.000000 4.454312 3.804344 3.810312 5.835831 3.073900 3.106544 2.454429 4.574529 1.529974 2.511433 2.511481 0.000000 2.770018 3.299642 3.987129 3.438556 6.358948 6.680815 5.941197 1.431069 4.682894 3.739832 4.399239 5.474610 0.000000 4.001514 4.699789 5.035570 4.524049 7.692568 7.877868 7.202454 2.439761 5.855147 5.034987 5.401561 6.476353 1.411720 0.000000 3.173524 3.071706 4.628867 3.701999 6.136582 6.899693 5.990493 2.479272 4.891534 3.597276 5.015281 5.704546 1.408340 2.442302 0.000000 5.154777 5.624047 6.334446 5.552215 8.649008 9.061823 8.289928 3.718631 6.954773 5.953492 6.675150 7.497166 2.426075 1.394502 2.806032 0.000000 4.546821 4.370415 6.019017 4.908893 7.316592 8.236118 7.274671 3.742597 6.175889 4.813850 6.370857 6.851597 2.420088 2.797226 1.396363 2.416546 0.000000 5.384098 5.497914 6.757450 5.721001 8.492080 9.227391 8.329137 4.233070 7.099668 5.869152 7.096971 7.668972 2.804089 2.425632 2.431331 1.398650 1.397921 0.000000 3.516492 1.986680 3.918016 4.588431 2.348259 3.859852 2.660680 4.104008 2.209604 1.117600 3.527176 2.890842 4.540065 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4.160082 4.730423 6.599392 2.857013 3.593566 2.690078 5.574967 2.193153 2.769376 3.493443 1.103238 6.282988 7.091883 6.560572 8.028907 7.567257 8.251078 2.601613 3.057019 3.705837 3.816150 0.000000 5.237727 4.705685 4.176299 6.611378 3.534240 3.019015 2.726479 5.545254 2.198331 3.500409 2.747644 1.103639 6.535114 7.235235 7.137026 8.365614 8.281546 8.846248 3.818041 3.745493 2.950039 2.610041 1.791542 0.000000 4.763234 4.157921 4.162496 6.295940 4.090126 4.187091 3.464624 4.599177 2.188303 2.780615 2.801757 1.103934 5.307117 5.857864 5.909338 6.858333 6.902164 7.336095 3.191321 2.507884 2.478434 3.262687 1.790637 1.791342 0.000000 2.363546 3.588745 2.650862 3.440739 6.145080 5.710005 5.301945 1.023962 4.085495 3.857168 3.148701 5.010021 2.092270 2.587077 3.374072 3.991686 4.535201 4.792877 4.914722 3.439767 2.661872 3.977303 5.867596 5.541159 4.672343 0.000000 4.405419 5.259668 4.988986 5.303361 8.004886 7.873591 7.299915 2.669824 5.894309 5.356364 5.209098 6.464048 2.186049 1.097529 3.450763 2.177749 3.917741 3.445408 6.255615 4.542821 4.423098 6.061047 7.210491 7.101597 5.789668 2.367397 0.000000 2.830941 2.616298 4.494604 3.170852 5.745456 6.580805 5.670851 2.740263 4.880574 3.562962 5.074205 5.988288 2.190697 3.453197 1.095499 3.924953 2.174076 3.445989 3.958691 3.410552 5.095231 6.125385 6.260864 6.931879 5.889155 3.742657 4.363200 0.000000 6.244911 6.747684 7.204607 6.934442 9.650643 9.944523 9.179387 4.616336 7.776636 6.883591 7.407692 8.242309 3.440444 2.169311 3.925197 1.095709 3.435674 2.180737 7.540188 5.968690 6.648994 8.354956 8.777558 9.033927 7.483540 4.683765 2.496264 5.020638 0.000000 5.247711 4.971130 6.863328 5.472649 7.880456 8.952581 7.944244 4.647718 7.036505 5.602589 7.306360 7.872343 3.434228 3.915749 2.166201 3.434622 1.095557 2.179175 5.782644 5.158467 7.105406 8.393977 8.016204 8.897379 7.557452 5.496156 5.013240 2.487080 4.345737 0.000000 6.580544 6.653825 7.957194 7.017586 9.615323 10.409235 9.460407 5.360828 8.254818 6.996642 8.264474 8.849280 3.933547 3.444986 3.449094 2.182499 2.182736 1.094683 7.363144 6.228843 7.742504 9.328277 9.134867 9.813254 8.249086 5.869446 4.349695 4.347498 2.517830 2.515888 0.000000 0.8010793 0.2117171 0.2028976 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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8502 LenP2D= 27246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.07D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1213.80805910601 -1213.20173318921 0.606325916800 -1214.02047907520 -0.818745885989 -1214.31008308272 -0.289604007520 -1214.39457127894 -0.084488196218 -1214.43890220656 -0.044330927621 -1214.44080289911 -0.001900692551 -1214.44105278044 -0.000249881332 -1214.44144833712 -0.000395556680 -1214.44147388989 -0.000025552774 -1214.44147809494 -0.000004205043 -1214.44135246021 0.000125634728 -1214.44135191659 0.000000543618 -1214.44135299362 -0.000001077032 -1214.44135307842 -0.000000084793 -1214.44135310450 -0.000000026085 -1214.44135311738 -0.000000012873 -1214.44135311832 -0.000000000948 -1214.44135311840 -0.000000000072 -1214.44135311843 -0.000000000039 -1214.44135312 20 1.210938934005e+03 -5.981362183257e+03 1.991838911695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.61437911e-01 3.14943796e+00 -1.10336266e-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 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006642363 0.090742160 -0.001616382 -0.001504054 -0.013351007 -0.023076787 -0.014534424 -0.006782956 0.020146625 0.037881177 -0.126515734 0.031458607 -0.007132745 -0.031878595 -0.090655553 -0.064790872 -0.012304571 0.070339140 0.058180701 0.032545483 0.016919593 0.005286588 0.000219042 0.007158522 0.017630008 0.011801565 0.004458804 -0.010533019 0.011355743 -0.030287902 -0.026909357 0.016424704 0.013060673 -0.005041334 0.010937686 -0.004039135 -0.006273521 0.008432292 0.005721758 -0.003827899 -0.001233021 0.000753964 -0.005192312 -0.003985210 -0.003983724 0.008976557 0.005036006 0.004451505 0.002254392 -0.003740784 -0.008786869 0.009437592 0.000643885 -0.005351817 -0.001330373 0.009259089 0.008930263 -0.004048660 0.001419242 0.003275265 -0.001200128 0.001623528 -0.005583070 0.005785735 0.007065301 -0.009796324 0.000028775 -0.002645460 -0.002496860 -0.002037314 -0.001655151 0.002889267 0.004211859 -0.000377244 0.001704989 -0.005201990 -0.005261052 -0.010023736 -0.001806737 0.002180919 0.006786104 -0.002534046 -0.000829797 0.001171278 0.002808915 0.001561994 0.001934605 0.000042225 -0.001237509 -0.002969608 0.004731896 0.000549454 -0.002493196 0.126515734 0.024478051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1214.47900251415 -1214.48262073950 -0.003618225348 -1214.48246862999 0.000152109514 -1214.48265087855 -0.000182248563 -1214.48265114522 -0.000000266671 -1214.48264756485 0.000003580371 -1214.48265356659 -0.000006001742 -1214.48265086093 0.000002705660 -1214.48265124541 -0.000000384474 -1214.48265105224 0.000000193164 -1214.48265123329 -0.000000181043 -1214.48265127084 -0.000000037551 -1214.48265127260 -0.000000001763 -1214.48265127288 -0.000000000276 -1214.48265127296 -0.000000000080 -1214.48265127294 0.000000000018 -1214.48265127 16 1.209417709587e+03 -5.908222530088e+03 1.956458256605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 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 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 -76.532153 -18.822822 -18.822327 -18.816667 -18.815929 -18.765153 -14.223459 -14.053292 -10.011041 -9.998105 -9.994275 -9.973447 -9.944132 -9.922409 -9.921050 -9.918735 -9.916753 -9.912732 -6.501572 -4.718456 -4.717451 -4.717071 -1.131761 -1.000645 -0.979549 -0.953794 -0.908745 -0.870842 -0.809448 -0.779851 -0.691485 -0.688788 -0.671154 -0.666617 -0.660354 -0.601342 -0.573073 -0.557891 -0.525559 -0.509426 -0.506864 -0.490541 -0.488677 -0.464776 -0.462164 -0.450085 -0.441687 -0.434858 -0.420835 -0.406252 -0.404511 -0.401001 -0.397966 -0.388281 -0.383936 -0.377544 -0.356221 -0.342849 -0.332709 -0.319037 -0.306318 -0.297610 -0.290087 -0.287643 -0.274860 -0.269627 -0.267679 -0.257969 -0.257538 -0.239343 -0.207360 -0.142323 -0.068380 -0.051566 -0.044031 -0.031660 0.007064 0.015442 0.038565 0.044232 0.059695 0.067753 0.077304 0.090786 0.095750 0.099850 0.100679 0.107258 0.123390 0.129979 0.133345 0.138645 0.143118 0.147049 0.156434 0.157263 0.161541 0.174774 0.185492 0.192549 0.204853 0.211735 0.226680 0.228112 0.233576 0.258671 0.265698 0.271640 0.280920 0.290107 0.296806 0.315636 0.319869 0.320941 0.326515 0.333477 0.337555 0.347416 0.351482 0.366089 0.371784 0.372708 0.380147 0.386245 0.396324 0.400372 0.415091 0.423298 0.429416 0.441955 0.458509 0.473348 0.480186 0.497835 0.513412 0.519217 0.540102 0.545766 0.562001 0.583057 0.588128 0.596327 0.610806 0.622004 0.638890 0.645962 0.668816 0.673098 0.691600 0.696967 0.712054 0.724482 0.752406 0.760253 0.775228 0.808875 0.814777 0.832581 0.840362 0.865297 0.872449 0.895435 0.914402 0.918828 0.932147 0.962427 0.967412 0.992719 1.002975 1.009961 1.020400 1.029888 1.045172 1.061198 1.092076 1.122245 1.129735 1.152462 1.157374 1.170096 1.221817 1.260732 1.275175 1.305410 1.374903 1.427693 1.498855 1.563710 1.581939 1.616195 1.711109 1.747259 4.625265 4.683937 4.720173 6.265869 22.263413 22.415406 22.528136 22.538794 22.543982 22.580315 22.598960 22.620565 22.660756 22.757437 31.260594 31.503891 41.436489 41.441048 41.487476 41.523950 41.529256 166.625826 106.133340 29.116426 29.116459 29.117281 29.117007 29.117957 22.047715 22.045535 15.957968 15.958047 15.957692 15.957827 15.955843 15.955128 15.956291 15.956021 15.954790 15.956238 15.609070 14.676285 14.674332 14.674792 2.519870 2.404428 2.824638 2.699966 2.696036 2.029044 1.673049 1.574150 1.643066 1.724211 1.608333 1.694300 2.030487 1.973120 1.458806 1.708345 2.275288 1.639936 1.473332 1.593993 1.615129 1.725625 1.968504 1.404115 1.618096 1.601446 1.670384 1.503454 1.292506 1.321451 1.261058 1.212047 1.382988 1.821415 1.681580 2.032224 1.420734 1.404114 2.133640 1.461930 2.350070 2.278002 2.353713 2.312273 2.229411 2.230886 2.518631 1.153194 1.493790 2.810876 3.307016 1.375428 1.626454 2.519558 2.608263 2.279391 1.930419 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5.338343 5.360805 11.456200 11.501137 11.535250 25.435928 57.410090 57.417446 57.407882 57.397606 57.405829 57.399394 57.376261 57.391849 57.396168 57.381227 80.071192 80.070827 105.849559 105.848643 105.846880 105.841439 105.839981 431.499537 1.209417709587D+03 PT2872.900S Mon Mar 5 00:53:18 2018 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 P O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H 1.350774 -0.459498 -0.460559 -0.530752 -0.168947 -0.167990 0.129794 -0.835588 0.228809 -0.367024 -0.366494 -0.716835 0.516964 -0.432516 -0.327177 -0.194938 -0.239501 -0.257333 0.276483 0.240081 0.216824 0.276003 0.253760 0.252504 0.236511 0.335607 0.225885 0.284292 0.231631 0.233020 0.236210 0.00000 -18.76515 -14.22346 -14.05329 -10.01104 -9.99811 -9.99428 -9.97345 -9.94413 -9.92241 -9.92105 -9.91873 -9.91675 -9.91273 -6.50157 -4.71846 -4.71745 -4.71707 -1.13176 -1.00064 -0.97955 -0.95379 -0.90875 -0.87084 -0.80945 -0.77985 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AuxInfo=1/0/N:12,18,16,17,14,15,10,11,13,9,8,7,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,13.1,14.1,15.1,18.4/rA:31P4OOO1O1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s7;s2s9;s3s9;s9;s8;s13;s13;s14;s15;s16s17;s10;s10;s11;s11;s12;s12;s12;s8;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000265590 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H13N2O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.09116099999983 0 1 AuxInfo=1/0/N:12,18,16,17,14,15,10,11,13,9,8,7,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,13.1,14.1,15.1,18.4/rA:31P4OOO1O1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s7;s2s9;s3s9;s9;s8;s13;s13;s14;s15;s16s17;s10;s10;s11;s11;s12;s12;s12;s8;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9266.inp" -scrdir="/scratch/" chk=000265590-Freq.chk nprocshared=4 mem=3GB #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 000265590 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 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000658 0.000167 0.104108 0.030878 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.695229e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1527.8639286803 214 496 214 71 71 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 31 31 31 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 0 259.09116099999983 AuxInfo=1/0/N:12,18,16,17,14,15,10,11,13,9,8,7,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,13.1,14.1,15.1,18.4/rA:31P4OOO1O1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s7;s2s9;s3s9;s9;s8;s13;s13;s14;s15;s16s17;s10;s10;s11;s11;s12;s12;s12;s8;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.744031 0.000000 1.744672 2.727864 0.000000 1.573044 2.748437 2.799075 0.000000 4.465478 3.244146 4.178446 5.279664 0.000000 4.362158 3.998404 3.248560 5.155580 2.276047 0.000000 3.858418 3.062972 3.158039 4.824435 1.281797 1.281501 0.000000 1.746318 2.772526 2.652003 2.889650 5.635325 5.548784 4.965125 0.000000 3.188802 2.523630 2.558490 4.539919 2.439267 2.448090 1.574139 3.804139 0.000000 2.745156 1.479228 3.040132 4.075267 2.784568 3.665125 2.539710 3.233437 1.544644 0.000000 2.769783 3.033491 1.482796 4.115187 3.698929 2.767468 2.550503 3.214620 1.545065 2.579026 0.000000 4.613358 3.868786 3.886519 6.044211 3.114879 3.207272 2.480418 4.857568 1.548810 2.531876 2.527964 0.000000 2.840456 3.421738 4.047149 3.667641 6.495576 6.765367 6.020360 1.427806 4.812272 3.880814 4.493953 5.713063 0.000000 4.109709 4.764248 5.044456 4.924322 7.700038 7.850243 7.147843 2.448738 5.799095 4.993949 5.343313 6.467919 1.419807 0.000000 3.229767 3.307791 4.768922 3.745631 6.460584 7.142904 6.255184 2.485775 5.236750 3.987088 5.263546 6.200148 1.419301 2.455505 0.000000 5.287710 5.726376 6.381075 5.959949 8.700939 9.081856 8.282201 3.743953 6.941024 5.958659 6.651034 7.524961 2.451504 1.410780 2.829520 0.000000 4.638837 4.592954 6.165221 5.033477 7.633281 8.481517 7.530126 3.764812 6.481170 5.149130 6.586515 7.297706 2.445987 2.820235 1.411031 2.439133 0.000000 5.513150 5.666032 6.866359 6.015920 8.680604 9.371365 8.459555 4.266172 7.246030 6.033705 7.197076 7.903960 2.838869 2.452573 2.458046 1.413919 1.413929 0.000000 3.644675 2.048563 4.026730 4.785055 2.434292 3.969219 2.704142 4.219713 2.189694 1.099628 3.526021 2.814998 4.671933 5.790800 4.504740 6.599059 5.512658 6.487358 0.000000 3.021988 2.130163 3.412203 4.475297 3.822498 4.544051 3.494008 2.862626 2.165429 1.107725 2.855933 2.722327 3.278887 4.195344 3.535879 5.106616 4.583026 5.279633 1.812892 0.000000 3.121326 3.493859 2.129289 4.588354 4.550709 3.803326 3.487915 2.924311 2.152770 2.879478 1.108497 2.665239 4.089310 4.690507 5.054140 5.995220 6.280917 6.693114 3.882810 2.713883 0.000000 3.648831 3.980709 2.046938 4.803182 3.964151 2.410611 2.692403 4.192951 2.188097 3.520978 1.100066 2.835916 5.523874 6.307661 6.336280 7.647582 7.670221 8.256811 4.345259 3.880282 1.811010 0.000000 5.238142 4.160081 4.730423 6.599392 2.857013 3.593567 2.690078 5.574968 2.193153 2.769376 3.493442 1.103238 6.282988 7.091883 6.560572 8.028906 7.567257 8.251079 2.601613 3.057019 3.705837 3.816150 0.000000 5.237727 4.705685 4.176299 6.611378 3.534239 3.019015 2.726478 5.545255 2.198331 3.500408 2.747644 1.103639 6.535115 7.235236 7.137026 8.365614 8.281546 8.846248 3.818041 3.745493 2.950039 2.610041 1.791542 0.000000 4.763234 4.157920 4.162495 6.295940 4.090125 4.187091 3.464623 4.599177 2.188303 2.780614 2.801757 1.103933 5.307117 5.857864 5.909338 6.858333 6.902164 7.336096 3.191321 2.507884 2.478434 3.262686 1.790637 1.791342 0.000000 2.363546 3.588745 2.650862 3.440739 6.145080 5.710005 5.301945 1.023962 4.085495 3.857168 3.148701 5.010020 2.092270 2.587077 3.374072 3.991686 4.535202 4.792877 4.914723 3.439767 2.661872 3.977303 5.867596 5.541159 4.672342 0.000000 4.405419 5.259668 4.988986 5.303360 8.004886 7.873591 7.299915 2.669823 5.894309 5.356364 5.209098 6.464047 2.186049 1.097529 3.450762 2.177748 3.917740 3.445407 6.255615 4.542821 4.423098 6.061047 7.210491 7.101597 5.789668 2.367397 0.000000 2.830940 2.616298 4.494604 3.170852 5.745456 6.580805 5.670851 2.740264 4.880573 3.562962 5.074204 5.988288 2.190697 3.453198 1.095500 3.924953 2.174077 3.445990 3.958691 3.410552 5.095230 6.125385 6.260864 6.931879 5.889155 3.742657 4.363200 0.000000 6.244911 6.747684 7.204607 6.934442 9.650643 9.944523 9.179386 4.616335 7.776636 6.883591 7.407692 8.242308 3.440444 2.169311 3.925197 1.095709 3.435673 2.180737 7.540188 5.968690 6.648994 8.354957 8.777558 9.033927 7.483540 4.683765 2.496264 5.020638 0.000000 5.247711 4.971130 6.863328 5.472650 7.880457 8.952581 7.944244 4.647718 7.036506 5.602590 7.306360 7.872344 3.434229 3.915749 2.166201 3.434622 1.095558 2.179175 5.782644 5.158467 7.105407 8.393978 8.016204 8.897380 7.557452 5.496157 5.013240 2.487081 4.345737 0.000000 6.580543 6.653825 7.957193 7.017585 9.615323 10.409235 9.460406 5.360827 8.254818 6.996641 8.264473 8.849280 3.933546 3.444985 3.449093 2.182499 2.182735 1.094683 7.363144 6.228843 7.742504 9.328277 9.134867 9.813254 8.249086 5.869446 4.349694 4.347498 2.517829 2.515888 0.000000 C10H13N2O5P 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 0 259.09116099999983 AuxInfo=1/0/N:12,18,16,17,14,15,10,11,13,9,8,7,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,13.1,14.1,15.1,18.4/rA:31P4OOO1O1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s7;s2s9;s3s9;s9;s8;s13;s13;s14;s15;s16s17;s10;s10;s11;s11;s12;s12;s12;s8;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8010794 0.2117171 0.2028976 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= 9591 NPrTT= 48621 LenC2= 8502 LenP2D= 27246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.07D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1213.81641485080 -1212.96710805224 0.849306798558 -1211.77808292187 1.189025130368 -1214.15002117491 -2.371938253041 -1214.46681932602 -0.316798151106 -1214.42838465644 0.038434669576 -1214.45972994213 -0.031345285690 -1214.48026960183 -0.020539659700 -1214.48243873746 -0.002169135633 -1214.48266692101 -0.000228183543 -1214.48267818861 -0.000011267598 -1214.48257889391 0.000099294691 -1214.48257498579 0.000003908121 -1214.48257945848 -0.000004472687 -1214.48257939094 0.000000067537 -1214.48257962664 -0.000000235694 -1214.48257970570 -0.000000079066 -1214.48257971307 -0.000000007370 -1214.48257971309 -0.000000000016 -1214.48257971312 -0.000000000032 -1214.48257971 20 1.209418045767e+03 -5.908222656857e+03 1.956458102697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604906. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.06D-14 1.04D-09 XBig12= 3.31D+02 9.80D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.06D-14 1.04D-09 XBig12= 1.82D+02 2.63D+00. 93 vectors produced by pass 2 Test12= 1.06D-14 1.04D-09 XBig12= 5.77D-01 9.16D-02. 93 vectors produced by pass 3 Test12= 1.06D-14 1.04D-09 XBig12= 2.54D-04 1.44D-03. 79 vectors produced by pass 4 Test12= 1.06D-14 1.04D-09 XBig12= 4.20D-08 2.52D-05. 10 vectors produced by pass 5 Test12= 1.06D-14 1.04D-09 XBig12= 5.23D-12 2.52D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.04D-09 XBig12= 1.06D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 464 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.074 -18.421 126.788 8.395 3.162 147.697 311.680 -56.743 247.190 32.798 -7.987 352.095 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2034.600S Mon Mar 5 01:02:02 2018 -76.53216 -18.82281 -18.82232 -18.81669 -18.81592 -18.76517 -14.22345 -14.05330 -10.01103 -9.99810 -9.99427 -9.97345 -9.94413 -9.92241 -9.92104 -9.91873 -9.91674 -9.91273 -6.50158 -4.71847 -4.71746 -4.71708 -1.13176 -1.00065 -0.97955 -0.95380 -0.90875 -0.87085 -0.80945 -0.77984 -0.69149 -0.68879 -0.67115 -0.66662 -0.66036 -0.60134 -0.57307 -0.55789 -0.52556 -0.50943 -0.50686 -0.49054 -0.48867 -0.46477 -0.46216 -0.45008 -0.44169 -0.43485 -0.42084 -0.40625 -0.40451 -0.40100 -0.39797 -0.38828 -0.38394 -0.37755 -0.35622 -0.34285 -0.33271 -0.31904 -0.30632 -0.29761 -0.29009 -0.28765 -0.27486 -0.26963 -0.26769 -0.25798 -0.25754 -0.23934 -0.20736 -0.14232 -0.06839 -0.05156 -0.04403 -0.03167 0.00706 0.01543 0.03857 0.04423 0.05969 0.06775 0.07730 0.09080 0.09575 0.09984 0.10067 0.10725 0.12340 0.12999 0.13335 0.13864 0.14311 0.14704 0.15643 0.15726 0.16154 0.17477 0.18549 0.19255 0.20485 0.21173 0.22669 0.22811 0.23358 0.25868 0.26572 0.27166 0.28090 0.29009 0.29681 0.31559 0.31987 0.32089 0.32651 0.33348 0.33756 0.34740 0.35149 0.36610 0.37186 0.37270 0.38017 0.38620 0.39629 0.40035 0.41516 0.42330 0.42944 0.44199 0.45851 0.47336 0.48017 0.49784 0.51341 0.51923 0.54010 0.54578 0.56200 0.58306 0.58812 0.59630 0.61080 0.62201 0.63876 0.64597 0.66884 0.67310 0.69159 0.69698 0.71206 0.72451 0.75240 0.76026 0.77520 0.80888 0.81479 0.83257 0.84037 0.86530 0.87245 0.89543 0.91442 0.91880 0.93217 0.96243 0.96742 0.99267 1.00294 1.00993 1.02039 1.02990 1.04515 1.06120 1.09206 1.12227 1.12974 1.15246 1.15737 1.17010 1.22181 1.26075 1.27516 1.30541 1.37489 1.42768 1.49884 1.56366 1.58193 1.61616 1.71112 1.74725 4.62526 4.68391 4.72015 6.26586 22.26342 22.41541 22.52814 22.53880 22.54399 22.58032 22.59897 22.62057 22.66076 22.75744 31.26060 31.50388 41.43650 41.44104 41.48746 41.52395 41.52926 166.62581 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 P O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H 1.338571 -0.449968 -0.469640 -0.529324 -0.188437 -0.185356 0.131236 -0.882703 0.207661 -0.330138 -0.329506 -0.677426 0.552202 -0.417686 -0.346719 -0.193202 -0.217911 -0.256958 0.276975 0.224972 0.203331 0.276747 0.254416 0.249289 0.225147 0.350824 0.220665 0.269959 0.228605 0.231418 0.232959 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 P O O O O O N N C C C C C C C C C C 1.338571 -0.449968 -0.469640 -0.529324 -0.188437 -0.185356 0.131236 -0.531879 0.207661 0.171809 0.150571 0.051425 0.552202 -0.197021 -0.076760 0.035403 0.013507 -0.023999 0.00000 1.02520450e+00 -3.00938048e+00 -1.65788404e+00 1.97073539e+02 -1.84212176e+01 1.26787764e+02 8.39538117e+00 3.16169668e+00 1.47696631e+02 -20.5938 -5.9281 -0.0011 0.0009 0.0010 2.8943 20.4064 25.2057 29.8416 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7300 24.9576 29.7644 51.3419 67.8081 117.6353 129.0762 183.8750 197.1652 219.3895 233.2227 241.3009 265.8600 276.2529 300.5716 315.5156 356.3418 392.5638 405.1028 406.8196 410.4898 488.7709 513.2910 521.7436 538.1249 550.3542 574.6564 607.5698 622.1026 656.0979 682.5825 692.6540 759.8854 763.0271 770.2249 826.7342 834.5500 871.0858 885.4449 897.1388 932.7210 964.1495 968.6938 982.8991 984.2244 988.0203 1011.5744 1027.5818 1083.2961 1090.3335 1101.1206 1148.5990 1172.7275 1195.6842 1208.0866 1217.8237 1243.8048 1273.2284 1285.1368 1310.4679 1348.0534 1360.5782 1367.6751 1397.4707 1401.4400 1410.7716 1433.6477 1438.0135 1465.8120 1469.3399 1479.2786 1486.3177 1598.8113 1615.5136 2991.6452 2997.9719 3007.5790 3099.9839 3104.6732 3113.1122 3115.8204 3119.2940 3133.8388 3143.7203 3153.6998 3171.3430 3529.6161 6.4475 4.3883 8.6453 6.0930 7.4609 6.8452 6.0591 1.2196 3.2794 7.2612 3.0643 3.2997 6.8343 4.6725 6.1943 3.6828 2.6004 3.9854 3.7350 5.5558 6.2785 1.7229 4.4052 5.2827 2.1630 4.9641 5.9557 6.6547 7.2496 8.6433 6.4011 1.8829 2.5456 7.3824 3.2570 1.2651 3.1998 5.0227 1.8934 1.4982 3.7273 1.3739 3.5976 1.8354 5.3330 1.3449 1.9923 2.1409 3.7863 1.6665 11.0677 2.1597 1.0498 1.1132 1.4415 11.9945 2.0508 2.0260 1.2236 1.7154 1.1980 1.7288 1.2468 1.2156 3.0367 2.1382 1.5827 1.1534 2.0457 1.0875 1.0521 2.3835 5.9035 6.0998 1.0647 1.0380 1.0641 1.1004 1.1013 1.0973 1.0883 1.0997 1.0862 1.0917 1.0959 1.1014 1.0754 0.0015 0.0016 0.0045 0.0095 0.0202 0.0558 0.0595 0.0243 0.0751 0.2059 0.0982 0.1132 0.2846 0.2101 0.3297 0.2160 0.1945 0.3619 0.3611 0.5417 0.6233 0.2425 0.6838 0.8473 0.3690 0.8859 1.1588 1.4473 1.6531 2.1921 1.7572 0.5322 0.8660 2.5324 1.1384 0.5095 1.3130 2.2455 0.8746 0.7105 1.9105 0.7525 1.9890 1.0447 3.0437 0.7735 1.2012 1.3319 2.6180 1.1673 7.9064 1.6787 0.8507 0.9377 1.2395 10.4809 1.8693 1.9351 1.1906 1.7357 1.2827 1.8856 1.3740 1.3987 3.5140 2.5073 1.9166 1.4053 2.5896 1.3834 1.3564 3.1023 8.8910 9.3797 5.6143 5.4966 5.6710 6.2303 6.2543 6.2658 6.2249 6.3043 6.2853 6.3571 6.4218 6.5267 7.8939 1.7123 0.6071 0.0944 2.0342 0.7410 0.3499 1.3414 0.8692 3.2628 0.7598 1.4279 2.4611 9.1726 3.2018 6.7739 1.7114 14.9669 1.3655 16.3111 27.6827 45.3975 57.7472 13.4983 4.9504 13.0851 4.9347 5.0703 16.1348 95.2027 98.2949 16.7327 37.2403 39.6203 38.6736 106.2993 0.4446 10.6705 168.6769 9.6055 16.3243 11.0037 0.2964 180.3105 6.1990 0.3417 1.4987 103.6028 11.9238 8.5846 14.9937 157.3384 4.7123 0.8466 3.6603 2.4343 78.8849 55.8614 0.3922 6.7067 110.0178 15.7903 40.5012 0.9756 20.3212 14.8493 124.2398 29.1915 16.9840 10.3955 5.1294 13.7916 139.8628 5.6584 109.3103 19.9892 8.6921 39.1270 11.1391 6.1679 2.5359 11.9518 1.1848 1.4739 17.9193 20.5097 16.0222 29.2821 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.10 0.00 -0.04 -0.11 -0.03 0.03 -0.05 -0.03 0.05 -0.12 0.04 -0.10 -0.13 -0.02 0.08 0.29 0.12 -0.03 0.06 0.02 0.01 -0.11 0.01 -0.09 0.00 -0.03 -0.08 -0.08 -0.06 -0.08 0.00 -0.03 -0.18 0.03 -0.05 0.04 -0.02 0.00 0.03 -0.07 0.03 0.08 0.13 -0.01 0.07 0.03 0.03 0.12 0.23 0.00 0.11 0.18 0.02 -0.07 -0.11 -0.07 -0.10 -0.09 -0.10 -0.15 -0.04 -0.07 -0.08 0.08 0.01 -0.21 0.05 -0.05 -0.19 0.09 -0.04 -0.22 -0.01 -0.06 -0.03 -0.18 0.00 0.00 -0.19 0.04 0.09 0.17 -0.03 0.06 -0.01 0.05 0.15 0.35 -0.02 0.14 0.26 0.02 0.01 -0.05 0.00 -0.02 -0.02 0.01 0.01 -0.06 -0.01 0.03 -0.05 -0.03 -0.03 0.16 0.01 -0.03 0.02 -0.05 -0.03 0.06 -0.01 0.00 -0.08 0.01 -0.05 0.00 0.03 -0.06 -0.02 0.04 -0.01 -0.05 0.01 -0.10 0.00 0.06 0.02 -0.03 0.00 0.12 0.19 -0.03 -0.04 -0.20 0.02 0.14 0.25 -0.04 -0.01 -0.13 0.01 0.08 0.09 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