Gaussian 09 GINC-KIMIK2098 CBGUSER 000005954 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1925999999999 0 1 AuxInfo=1/0/N:18,17,16,15,12,14,13,11,10,9,8,7,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s4;s3;s1s4;s2s5;s2;s6s9;s3;s6;s4;s5;s11;s12s15;s13;s14s17;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32051.inp" -scrdir="/scratch/" chk=000005954.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005954 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 2 3 7 8 9 6 11 5 7 13 8 14 10 12 19 20 10 21 22 15 23 16 24 17 25 18 26 16 27 28 18 29 30 1.4165 1.4409 1.4185 1.4059 1.3974 1.4194 1.4178 1.4065 1.4079 1.4058 1.4012 1.4055 1.3966 1.4055 1.0887 1.0906 1.3908 1.0886 1.0884 1.3977 1.0869 1.3912 1.0886 1.395 1.0881 1.3948 1.088 1.386 1.0862 1.0857 1.3908 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 8 1 1 6 5 5 7 4 4 8 3 3 10 1 1 4 2 2 5 2 2 10 6 6 9 3 3 15 6 6 16 4 4 17 5 5 18 11 11 16 12 12 15 13 13 18 14 14 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 18 18 18 3 7 7 8 9 9 6 11 11 7 13 13 8 14 14 10 12 12 4 19 19 5 20 20 10 21 21 9 22 22 15 23 23 16 24 24 17 25 25 18 26 26 16 27 27 15 28 28 18 29 29 17 30 30 119.181 116.6391 124.1799 120.6555 119.9407 119.4038 119.2274 124.193 116.5797 119.1647 119.1704 121.6649 118.9061 119.4538 121.6401 119.9029 120.6463 119.4508 122.9273 119.8355 117.2372 121.7073 119.3344 118.9583 120.9342 120.6909 118.3749 120.8139 120.7237 118.4624 122.2103 121.1557 116.6341 121.0216 120.5385 118.4398 120.8115 120.4774 118.711 120.7018 120.5245 118.7738 119.9866 119.9082 120.1052 119.5554 120.1765 120.2681 119.9455 119.9882 120.0663 119.917 120.0034 120.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3 3 7 7 2 2 7 7 2 2 3 3 1 1 9 9 1 1 8 8 1 1 11 11 1 1 6 6 7 7 13 13 5 5 13 13 5 5 7 7 4 4 14 14 4 4 8 8 3 3 12 12 3 3 10 10 2 2 21 21 3 3 23 23 6 6 24 24 4 4 25 25 5 5 26 26 11 11 27 27 13 13 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 2 2 2 2 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 11 11 11 11 5 5 5 5 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 10 10 10 10 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 8 9 8 9 6 11 6 11 4 19 4 19 5 20 5 20 10 21 10 21 10 12 10 12 15 23 15 23 8 14 8 14 1 19 1 19 17 25 17 25 2 20 2 20 18 26 18 26 9 22 9 22 16 24 16 24 6 22 6 22 16 27 16 27 15 28 15 28 18 29 18 29 17 30 17 30 12 28 12 28 14 30 14 30 -179.986 -0.0002 0.014 179.9998 -0.0091 179.9858 179.991 -0.0141 -0.0143 179.9942 179.9856 -0.0058 -0.0051 179.9997 -179.9909 0.0139 0.0096 179.9999 179.9956 -0.0141 0.0091 -179.9956 -179.9861 0.0091 179.9861 -0.0016 -0.0189 179.9935 0.0044 179.9953 -179.9907 0.0002 0.0053 179.9969 -179.9997 -0.0081 0.0094 179.9972 -179.9856 0.0023 -0.0045 179.9907 -179.9952 0.0 -0.0097 179.9972 179.981 -0.0121 0.0001 179.9953 -179.9952 0.0 -0.0001 -179.9892 179.9952 0.0061 -0.0097 179.995 179.9998 0.0045 0.0195 -179.9974 -179.9924 -0.0092 0.0001 -179.9999 179.9894 -0.0106 -0.0096 179.9925 -179.9976 0.0044 0.0096 179.9989 -179.9972 -0.008 -0.0095 179.9905 -179.9926 0.0074 0.0 -179.9892 179.9979 0.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7930 LenP2D= 26753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.14D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01736 0.01777 0.01813 0.01906 0.01935 0.01946 0.01992 0.01996 0.02000 0.02005 0.02028 0.02031 0.02045 0.02061 0.02085 0.02085 0.02088 0.02108 0.02145 0.02157 0.02171 0.02175 0.02179 0.02189 0.02189 0.02202 0.02242 0.11555 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16055 0.16163 0.22000 0.22001 0.22400 0.22501 0.22720 0.23503 0.23961 0.24543 0.24602 0.24875 0.24968 0.25877 0.34715 0.34955 0.34979 0.34999 0.35008 0.35019 0.35039 0.35249 0.35263 0.35279 0.35305 0.35340 0.36183 0.37832 0.39076 0.40342 0.40576 0.41305 0.41527 0.42201 0.43290 0.43965 0.44743 0.44899 0.45040 0.45256 0.45522 0.45759 0.45830 0.46031 0.46751 0.47335 0.49398 RFO step: Lambda=-1.91893403D-06. 1 2 0.00100870 0.00000037 0.00000023 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.75615 2.78379 2.66477 2.66714 2.74075 2.72452 2.69513 2.75002 2.68808 2.71857 2.68238 2.71852 2.74208 2.69670 2.07035 2.07414 2.60327 2.07216 2.07226 2.65335 2.06839 2.64898 2.07261 2.63369 2.07269 2.63326 2.07257 2.68745 2.07033 2.06993 2.71475 2.07033 2.07044 2.07539 2.06203 2.14576 2.09215 2.08514 2.10590 2.08152 2.14281 2.05885 2.08100 2.07276 2.12943 2.06778 2.07601 2.13940 2.09166 2.09043 2.10110 2.13552 2.09793 2.04973 2.12788 2.07579 2.07951 2.11625 2.06275 2.10419 2.11641 2.06281 2.10397 2.12042 2.09421 2.06855 2.11271 2.07127 2.09921 2.10954 2.07353 2.10011 2.10805 2.07395 2.10118 2.09944 2.09076 2.09299 2.08452 2.10150 2.09717 2.10003 2.09759 2.08557 2.09999 2.09805 2.08514 -3.14158 0.00002 0.00001 -3.14158 -0.00003 3.14156 3.14157 -0.00003 -0.00002 3.14159 3.14157 -0.00001 0.00000 3.14158 -3.14159 -0.00001 0.00001 -3.14159 -3.14158 0.00000 0.00002 -3.14158 -3.14157 0.00002 3.14157 -0.00001 -0.00002 3.14158 0.00000 -3.14159 3.14159 0.00000 0.00001 3.14159 -3.14158 0.00000 0.00001 3.14159 -3.14159 -0.00001 -0.00001 -3.14159 3.14158 0.00000 -0.00001 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14158 3.14158 -0.00002 -0.00002 3.14157 3.14158 -0.00001 0.00002 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00030 0.00014 0.00038 0.00016 -0.00003 -0.00024 0.00028 -0.00043 0.00007 0.00001 0.00003 0.00000 0.00002 0.00009 -0.00012 -0.00004 0.00008 -0.00005 -0.00007 0.00000 -0.00014 -0.00006 -0.00005 0.00004 -0.00004 0.00004 -0.00004 -0.00010 -0.00003 -0.00002 0.00002 -0.00004 -0.00004 -0.00005 -0.00018 0.00023 0.00010 0.00012 -0.00022 -0.00001 0.00015 -0.00013 0.00003 0.00006 -0.00009 0.00004 0.00009 -0.00012 0.00009 0.00013 -0.00022 0.00004 0.00003 -0.00007 -0.00002 0.00007 -0.00004 -0.00005 -0.00001 0.00007 -0.00009 0.00003 0.00006 0.00002 0.00007 -0.00008 -0.00004 0.00011 -0.00007 -0.00004 0.00001 0.00003 -0.00004 0.00002 0.00002 0.00001 0.00006 -0.00007 0.00002 0.00004 -0.00005 -0.00003 0.00010 -0.00007 -0.00004 0.00010 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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0.00020 -0.00031 -0.00010 0.00006 -0.00012 -0.00018 -0.00003 -0.00036 -0.00015 -0.00014 0.00001 -0.00010 0.00001 -0.00009 -0.00016 -0.00010 -0.00007 0.00019 -0.00012 -0.00013 -0.00028 -0.00057 0.00085 0.00041 0.00047 -0.00087 -0.00004 0.00045 -0.00040 0.00010 0.00016 -0.00025 0.00009 0.00027 -0.00036 0.00040 0.00050 -0.00090 0.00013 0.00029 -0.00042 -0.00016 0.00043 -0.00028 -0.00018 -0.00039 0.00058 -0.00036 -0.00015 0.00051 0.00004 0.00034 -0.00038 -0.00023 0.00058 -0.00035 -0.00017 -0.00013 0.00030 -0.00019 -0.00007 0.00026 0.00005 0.00042 -0.00046 0.00005 0.00031 -0.00035 -0.00001 0.00063 -0.00062 -0.00006 0.00064 -0.00058 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 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-0.00047 0.00005 0.00031 -0.00036 -0.00001 0.00063 -0.00063 -0.00006 0.00064 -0.00058 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 2.75549 2.78416 2.66561 2.66743 2.74086 2.72384 2.69579 2.74901 2.68822 2.71864 2.68242 2.71856 2.74229 2.69690 2.07004 2.07404 2.60333 2.07204 2.07208 2.65332 2.06802 2.64883 2.07247 2.63370 2.07259 2.63326 2.07248 2.68729 2.07023 2.06986 2.71495 2.07020 2.07031 2.07512 2.06147 2.14660 2.09256 2.08560 2.10502 2.08148 2.14325 2.05845 2.08109 2.07291 2.12918 2.06787 2.07628 2.13904 2.09206 2.09093 2.10020 2.13566 2.09822 2.04931 2.12772 2.07623 2.07923 2.11606 2.06235 2.10477 2.11605 2.06265 2.10449 2.12046 2.09455 2.06818 2.11248 2.07184 2.09887 2.10937 2.07340 2.10041 2.10786 2.07388 2.10145 2.09949 2.09117 2.09252 2.08457 2.10181 2.09681 2.10002 2.09822 2.08494 2.09993 2.09869 2.08456 -3.14159 0.00001 0.00000 -3.14158 -0.00001 3.14158 3.14158 -0.00002 0.00000 3.14158 -3.14159 -0.00001 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14158 0.00000 -3.14159 -0.00001 0.00000 3.14158 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000434 0.000081 0.005018 0.001009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.708246e-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 R33 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 2 3 7 8 9 6 11 5 7 13 8 14 10 12 19 20 10 21 22 15 23 16 24 17 25 18 26 16 27 28 18 29 30 1.4585 1.4731 1.4101 1.4114 1.4503 1.4418 1.4262 1.4553 1.4225 1.4386 1.4195 1.4386 1.451 1.427 1.0956 1.0976 1.3776 1.0965 1.0966 1.4041 1.0945 1.4018 1.0968 1.3937 1.0968 1.3935 1.0968 1.4221 1.0956 1.0954 1.4366 1.0956 1.0956 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 3 1 1 8 1 1 6 5 5 7 4 4 8 3 3 10 1 1 4 2 2 5 2 2 10 6 6 9 3 3 15 6 6 16 4 4 17 5 5 18 11 11 16 12 12 15 13 13 18 14 14 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 18 18 18 3 7 7 8 9 9 6 11 11 7 13 13 8 14 14 10 12 12 4 19 19 5 20 20 10 21 21 9 22 22 15 23 23 16 24 24 17 25 25 18 26 26 16 27 27 15 28 28 18 29 29 17 30 30 118.9113 118.1458 122.9429 119.8713 119.4696 120.6591 119.2626 122.7739 117.9635 119.2323 118.7601 122.0076 118.4753 118.9463 122.5783 119.8432 119.7726 120.3842 122.3565 120.2026 117.4408 121.9187 118.9341 119.1472 121.252 118.1869 120.5611 121.2613 118.1901 120.5486 121.4912 119.9893 118.5195 121.0492 118.6749 120.2759 120.8679 118.8046 120.3276 120.7825 118.8288 120.3887 120.2892 119.7915 119.9193 119.4342 120.4069 120.1588 120.3226 120.1831 119.4943 120.3205 120.2096 119.4699 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3 3 7 7 2 2 7 7 2 2 3 3 1 1 9 9 1 1 8 8 1 1 11 11 1 1 6 6 7 7 13 13 5 5 13 13 5 5 7 7 4 4 14 14 4 4 8 8 3 3 12 12 3 3 10 10 2 2 21 21 3 3 23 23 6 6 24 24 4 4 25 25 5 5 26 26 11 11 27 27 13 13 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 2 2 2 2 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 11 11 11 11 5 5 5 5 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 10 10 10 10 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 8 9 8 9 6 11 6 11 4 19 4 19 5 20 5 20 10 21 10 21 10 12 10 12 15 23 15 23 8 14 8 14 1 19 1 19 17 25 17 25 2 20 2 20 18 26 18 26 9 22 9 22 16 24 16 24 6 22 6 22 16 27 16 27 15 28 15 28 18 29 18 29 17 30 17 30 12 28 12 28 14 30 14 -179.9992 0.0009 0.0007 -179.9992 -0.0017 179.9983 179.9985 -0.0016 -0.0011 179.9997 -180.0012 -0.0005 0.0001 -180.0006 180.0001 -0.0007 0.0005 -179.9998 -179.9994 0.0002 0.0011 -179.9992 -179.9989 0.0009 -180.0012 -0.0006 -0.0012 179.9994 0.0002 -179.9996 -180.0001 0.0001 0.0006 -180.0001 180.001 0.0003 0.0004 179.9998 180.0 -0.0006 -0.0006 180.0002 -180.0008 0.0 -0.0004 -180.0 -180.0003 0.0002 0.0003 180.0002 -179.9994 0.0005 -0.0003 179.9994 179.9994 -0.0009 -0.0012 179.9989 179.9992 -0.0007 0.001 180.0004 -179.9996 -0.0002 0.0 -180.0003 180.0003 0.0 -0.0004 -180.0005 -179.9998 0.0 0.0004 180.0005 180.0 0.0 -0.0003 -180.0001 -179.9997 0.0005 0.0 -180.0 180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1925999999999 AuxInfo=1/0/N:18,17,16,15,12,14,13,11,10,9,8,7,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s4;s3;s1s4;s2s5;s2;s6s9;s3;s6;s4;s5;s11;s12s15;s13;s14s17;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.416520 0.000000 1.440865 2.464325 0.000000 2.483096 2.820230 3.820301 0.000000 2.864705 2.451659 4.304984 1.406549 0.000000 2.467377 2.824573 1.419389 4.949064 5.124929 0.000000 1.418520 2.412592 2.526813 1.407946 2.427102 3.795849 0.000000 2.452314 1.405886 3.759023 2.418082 1.401212 4.230131 2.769986 0.000000 2.436242 1.397429 2.816898 4.217300 3.715586 2.423816 3.702341 2.420420 0.000000 2.819575 2.425965 2.437568 5.092697 4.876846 1.396620 4.235793 3.701372 1.390801 0.000000 2.526301 3.792128 1.417766 4.442249 5.257008 2.413618 3.034538 4.976143 4.232302 3.702178 0.000000 3.761113 4.229767 2.454333 6.231025 6.508536 1.405466 4.978711 5.635028 3.699835 2.419939 2.770799 0.000000 3.769232 4.225954 4.983723 1.405754 2.425282 6.222409 2.456919 3.700028 5.622900 6.472642 5.331601 7.435028 0.000000 4.270145 3.742195 5.710448 2.428551 1.405471 6.495766 3.710513 2.450495 4.870677 6.132657 6.636262 7.889013 2.782827 0.000000 3.804390 4.927602 2.464949 5.839003 6.611787 2.799200 4.431637 6.211746 5.068911 4.195481 1.397663 2.399739 6.710784 8.002555 0.000000 4.286382 5.104213 2.846101 6.607554 7.148183 2.434366 5.239128 6.488313 4.857647 3.700190 2.410583 1.391202 7.647413 8.553232 1.386018 0.000000 4.918512 5.078470 6.232140 2.435425 2.806042 7.384161 3.730880 4.207144 6.436292 7.455310 6.691025 8.660315 1.395045 2.411392 8.078871 8.966911 0.000000 5.119168 4.885267 6.536466 2.809354 2.433632 7.501011 4.217207 3.722958 6.122291 7.310373 7.250868 8.858890 2.411958 1.394791 8.646905 9.367053 1.390809 0.000000 2.175830 3.409144 2.780687 2.137936 3.397096 4.185602 1.088732 3.858248 4.601342 4.907420 2.738676 5.160044 2.654037 4.564177 4.085755 5.126097 4.044411 4.821771 0.000000 3.434322 2.160623 4.623816 3.403586 2.152360 4.843673 3.860602 1.090618 2.639771 4.028046 5.923261 6.219788 4.574325 2.677530 7.087974 7.214934 4.838845 4.067073 4.948840 0.000000 3.428833 2.165802 3.905132 4.848713 4.058055 3.396593 4.577084 2.659001 1.088583 2.135033 5.319647 4.554172 6.229678 4.985682 6.118448 5.802577 6.861089 6.332714 5.548235 2.409544 0.000000 3.907626 3.398826 3.430617 6.142157 5.820321 2.165287 5.322942 4.555549 2.135855 1.088425 4.577537 2.659390 7.532348 7.006036 4.828113 4.047584 8.471621 8.242940 5.987861 4.686108 2.426862 0.000000 2.802061 4.203181 2.187642 4.116621 5.167950 3.417135 2.763481 5.181287 4.921240 4.612592 1.086867 3.856323 4.755520 6.473981 2.120546 3.370733 6.147855 6.887831 2.104220 6.213822 6.002184 5.557391 0.000000 4.637092 4.860767 3.442939 7.119793 7.249855 2.171443 5.934690 6.237778 4.047702 2.659906 3.859239 1.088586 8.378501 8.593748 3.376871 2.136101 9.555114 9.650290 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5.967219 6.308810 4.076523 2.702791 3.915918 1.096777 8.458720 8.710291 3.437902 2.172133 9.635816 9.748319 6.217365 6.753762 4.777721 2.444684 5.010201 0.000000 4.138930 4.935238 5.146556 2.189323 3.481059 6.518556 2.732053 4.655438 6.364767 7.012630 5.151909 7.604048 1.096822 3.940508 6.465251 7.591557 2.165439 3.453392 2.469058 5.616861 7.075381 8.108250 4.344280 8.614265 0.000000 4.967923 4.148819 6.413841 3.482858 2.189515 7.029370 4.667586 2.741853 5.109373 6.441327 7.451337 8.456241 3.940444 1.096758 8.790224 9.242375 3.453544 2.165830 5.608112 2.517287 4.961217 7.242263 7.351713 9.046193 5.037266 0.000000 4.711325 5.970329 3.456894 6.471833 7.438493 3.932295 5.065946 7.188984 6.214732 5.383329 2.168023 3.431141 7.183815 8.824128 1.095572 2.185635 8.574774 9.316170 4.486642 8.124588 7.291502 5.976688 2.471042 4.344448 6.767646 9.607110 0.000000 5.434528 6.250893 3.961738 7.727436 8.320525 3.456163 6.331513 7.645085 5.895180 4.667991 3.442266 2.172352 8.756060 9.759095 2.188039 1.095360 10.089604 10.544231 6.136459 8.352072 6.816380 4.796826 4.332035 2.509143 8.592269 10.329608 2.518895 0.000000 5.920577 6.210158 7.194922 3.457868 3.950412 8.432244 4.661981 5.369448 7.637555 8.595373 7.473798 9.672524 2.162861 3.439431 8.838615 9.859572 1.095571 2.194041 4.794210 5.999195 8.061427 9.649872 6.769950 10.601056 2.498335 4.349207 9.224291 10.902880 0.000000 6.231317 5.916592 7.687023 3.952588 3.457164 8.635320 5.374908 4.665657 7.151864 8.369800 8.386646 10.020172 3.439543 2.162985 9.789828 10.540344 2.193822 1.095628 5.970611 4.838101 7.231188 9.300279 7.962525 10.779849 4.348696 2.499550 10.407341 11.631867 2.514988 0.000000 1.1446204 0.2508329 0.2057457 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 8778 NPrTT= 45564 LenC2= 7907 LenP2D= 26596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.24D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.960085558935 -692.043718110053 -0.083632551118 -692.182121586975 -0.138403476922 -692.176590062365 0.005531524610 -692.188178721720 -0.011588659355 -692.188525669945 -0.000346948225 -692.188562170713 -0.000036500768 -692.188578998898 -0.000016828185 -692.188469507169 0.000109491729 -692.188469447312 0.000000059857 -692.188469695390 -0.000000248078 -692.188469800993 -0.000000105603 -692.188469811039 -0.000000010046 -692.188469811812 -0.000000000773 -692.188469811923 -0.000000000111 -692.188469811951 -0.000000000028 -692.188469812 16 6.896717209722e+02 -3.870559411843e+03 1.356863616078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 2818572288 MDV= 2599801470 LenX= 2599801470 LenY= 2599759413 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.63171192e-03 1.30507097e-02 -9.19630768e-05 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.019185492 0.028475370 0.000006432 -0.028010959 -0.008178908 -0.000028644 0.008070056 0.016285477 -0.000006907 0.017957753 0.018434394 0.000007551 0.000940059 -0.025326606 0.000004396 0.011584489 0.011552629 0.000003215 0.018705995 0.002383834 -0.000017429 0.003463809 -0.006012711 0.000007136 0.040685869 -0.023735929 0.000020924 -0.028069974 -0.039125156 -0.000004718 -0.004614351 0.008197368 0.000028684 0.015326739 0.003063098 -0.000012313 -0.019633060 0.016508045 0.000017575 -0.026481865 -0.002858767 0.000007327 -0.014369829 0.016217276 -0.000028413 0.018216757 -0.013605720 0.000013631 0.011113480 0.028852944 -0.000001353 -0.005241230 -0.030675010 -0.000022260 0.001929195 0.004723938 0.000002990 -0.000027025 -0.004285854 -0.000003478 -0.004332685 -0.003907891 -0.000004213 0.005586887 -0.001844139 0.000000691 -0.006384230 0.002646595 -0.000002614 0.000629054 -0.006360097 0.000006454 0.003765536 0.004784578 -0.000002615 0.000802834 -0.006141196 -0.000001264 0.001078682 0.006236651 0.000003087 0.006733772 0.000844257 0.000000327 -0.004077945 0.004983048 0.000000220 -0.006162320 -0.002131519 0.000005579 0.040685869 0.012442115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -692.204170038935 -692.204194634880 -0.000024595945 -692.204193810231 0.000000824649 -692.204195226432 -0.000001416201 -692.204195283118 -0.000000056685 -692.204195293594 -0.000000010476 -692.204195295895 -0.000000002301 -692.204195296197 -0.000000000302 -692.204195296201 -0.000000000004 -692.204195296188 0.000000000013 -692.204195296 10 6.885236120531e+02 -3.838068332065e+03 1.341296831920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 2818572288 MDV= 2599801470 LenX= 2599801470 LenY= 2599759413 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -9.921467 -9.920618 -9.919183 -9.918848 -9.918247 -9.918199 -9.909214 -9.908981 -9.908971 -9.908462 -9.908142 -9.908118 -9.908070 -9.907714 -9.907675 -9.907547 -9.907365 -9.907199 -0.806622 -0.786424 -0.755878 -0.726615 -0.709725 -0.691643 -0.676799 -0.655507 -0.639644 -0.585230 -0.569359 -0.555008 -0.540045 -0.531477 -0.497321 -0.470356 -0.463358 -0.449471 -0.430762 -0.415673 -0.409321 -0.393571 -0.386994 -0.380806 -0.378226 -0.367065 -0.363710 -0.359660 -0.344901 -0.338708 -0.333789 -0.314917 -0.303197 -0.303029 -0.292568 -0.284018 -0.276643 -0.260719 -0.242501 -0.226391 -0.202155 -0.180814 -0.088388 -0.066667 -0.039328 -0.025833 -0.004834 0.018328 0.061815 0.089226 0.097835 0.110639 0.111836 0.112663 0.113411 0.127934 0.128790 0.132918 0.137265 0.143825 0.151352 0.151439 0.185939 0.193705 0.207772 0.211740 0.213380 0.221897 0.224370 0.233806 0.235709 0.243285 0.254443 0.259522 0.265681 0.273375 0.274667 0.287763 0.290081 0.299460 0.307906 0.311872 0.319988 0.332651 0.338889 0.341190 0.345225 0.345660 0.355532 0.359699 0.360245 0.362726 0.370913 0.377749 0.378507 0.383620 0.384440 0.388071 0.391312 0.398206 0.403630 0.407124 0.410386 0.418481 0.420703 0.432065 0.434873 0.457029 0.461196 0.474187 0.489651 0.490692 0.494838 0.498556 0.502734 0.532708 0.544704 0.549987 0.562353 0.563590 0.569200 0.602774 0.606372 0.608981 0.618413 0.631227 0.640415 0.666097 0.675797 0.697367 0.708188 0.728567 0.767555 0.782860 0.814900 0.838309 0.847636 0.884456 0.891224 0.929442 0.939129 0.941387 0.950447 0.964827 0.988718 1.001078 1.004732 1.009743 1.014326 1.049104 1.055607 1.102095 1.140735 1.150286 1.166393 1.182953 1.190282 1.212642 1.238767 1.252559 1.273596 1.296256 1.314290 1.389744 1.416294 1.444042 1.458659 1.505885 22.241313 22.425865 22.476882 22.515972 22.567829 22.574223 22.583717 22.631555 22.643520 22.678882 22.690738 22.712195 22.749522 22.764878 22.768834 22.784479 22.793931 22.816101 15.953323 15.953278 15.953200 15.953357 15.953050 15.953565 15.955650 15.955269 15.955415 15.955464 15.953309 15.954440 15.954903 15.954297 15.954110 15.954537 15.952544 15.952885 1.473236 1.486381 1.509988 1.542053 1.582522 1.610621 1.638261 1.668108 1.662933 1.510370 1.511691 1.432590 1.460912 1.425820 1.498105 1.114262 1.131611 1.477768 1.213942 1.344866 1.331686 1.288574 1.332689 1.372231 1.281875 1.387917 0.893842 1.396989 1.358737 0.934863 1.385538 1.439388 0.995524 1.436186 1.566422 1.475285 1.052394 1.086912 1.130419 1.169748 1.222373 1.253577 1.375032 1.402275 1.456073 1.418375 1.437116 1.520924 1.658821 1.225645 1.167772 1.085125 1.206609 1.697726 1.271182 1.176290 1.151002 1.141653 1.191526 1.179778 1.228603 1.739551 1.463754 1.330809 1.382765 1.133110 1.365828 1.423192 1.076985 1.076799 1.040052 1.188236 1.271244 1.470183 1.356914 1.296402 1.201664 1.472271 1.655427 1.340975 1.827010 1.456334 1.910474 1.619903 1.374319 1.900630 1.572873 1.411958 1.996052 1.439551 1.959780 1.492475 1.674392 1.876355 1.537408 1.919762 1.494357 1.475985 1.683083 2.174603 1.479514 2.130517 1.972777 2.295281 2.202045 1.510413 2.342382 1.898612 1.511846 2.318890 1.527686 1.881539 1.522679 2.341200 2.188103 1.551986 2.212959 2.431491 1.536073 2.462385 2.386711 2.262347 1.549438 2.240598 2.215322 3.006505 2.596548 2.719875 3.219320 2.932307 3.043307 2.425630 2.284950 2.164389 2.183902 2.322722 2.312645 2.473332 2.413627 2.962654 2.833537 2.870156 2.854981 3.000432 2.907449 2.925130 2.708776 2.909787 2.958360 2.954431 2.989721 2.819669 2.689005 2.573100 2.979382 2.756762 2.835329 2.802381 2.807415 2.962793 3.025043 2.724333 3.001961 2.928061 2.875011 2.841240 2.870934 2.897571 57.412905 57.408076 57.407643 57.408444 57.397413 57.402168 57.405175 57.412110 57.409969 57.400546 57.404983 57.407777 57.398360 57.402929 57.388529 57.379929 57.396955 57.379194 6.885236120531D+02 PT910.400S 2017-04-14T14:38:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.226443 0.493947 0.203096 0.423890 0.420212 0.455908 -0.627524 -0.704614 -0.524357 -0.511382 -0.383937 -0.443410 -0.444397 -0.435211 -0.264424 -0.249700 -0.253261 -0.251298 0.232817 0.248208 0.245372 0.240716 0.227383 0.244004 0.246273 0.245554 0.233646 0.235345 0.235413 0.235287 0.00000 -9.91820 -9.90921 -9.90898 -9.90897 -9.90846 -9.90814 -9.90812 -9.90807 -9.90771 -9.90768 -9.90755 -9.90736 -9.90720 -0.80662 -0.78642 -0.75588 -0.72661 -0.70972 -0.69164 -0.67680 -0.65551 -0.63964 -0.58523 -0.56936 -0.55501 -0.54004 -0.53148 -0.49732 -0.47036 -0.46336 -0.44947 -0.43076 -0.41567 -0.40932 -0.39357 -0.38699 -0.38081 -0.37823 -0.36707 -0.36371 -0.35966 -0.34490 -0.33871 -0.33379 -0.31492 -0.30320 -0.30303 -0.29257 -0.28402 -0.27664 -0.26072 -0.24250 -0.22639 -0.20215 -0.18081 -0.08839 -0.06667 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AuxInfo=1/0/N:18,17,16,15,12,14,13,11,10,9,8,7,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s4;s3;s1s4;s2s5;s2;s6s9;s3;s6;s4;s5;s11;s12s15;s13;s14s17;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000005954 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C18H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1925999999999 0 1 AuxInfo=1/0/N:18,17,16,15,12,14,13,11,10,9,8,7,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s4;s3;s1s4;s2s5;s2;s6s9;s3;s6;s4;s5;s11;s12s15;s13;s14s17;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9509.inp" -scrdir="/scratch/" chk=000005954-Freq.chk nprocshared=8 mem=21GB #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 000005954 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000563 0.000165 0.004324 0.001226 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.035899e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1116.0436809386 204 480 204 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1925999999999 AuxInfo=1/0/N:18,17,16,15,12,14,13,11,10,9,8,7,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s4;s3;s1s4;s2s5;s2;s6s9;s3;s6;s4;s5;s11;s12s15;s13;s14s17;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458494 0.000000 1.473119 2.524823 0.000000 2.481724 2.860667 3.844352 0.000000 2.888906 2.474941 4.361339 1.455251 0.000000 2.514971 2.883045 1.441751 4.996001 5.193548 0.000000 1.410139 2.460901 2.533348 1.422472 2.482541 3.824997 0.000000 2.483889 1.411387 3.817713 2.470293 1.419457 4.294383 2.826694 0.000000 2.512368 1.450341 2.884318 4.310988 3.799061 2.465357 3.785512 2.486593 0.000000 2.884034 2.464624 2.503261 5.157642 4.939043 1.451049 4.292738 3.747326 1.377593 0.000000 2.545338 3.851514 1.426202 4.434495 5.295959 2.457859 3.012036 5.026933 4.308909 3.790184 0.000000 3.822168 4.309963 2.481599 6.286619 6.594928 1.427032 5.013290 5.721225 3.760369 2.497330 2.819196 0.000000 3.801976 4.299010 5.035702 1.438606 2.490365 6.299246 2.502459 3.777637 5.749350 6.571557 5.341695 7.515618 0.000000 4.326986 3.801894 5.799712 2.492735 1.438580 6.602801 3.788352 2.506673 4.993093 6.233443 6.700888 8.013895 2.843686 0.000000 3.831196 4.993278 2.469337 5.838131 6.659170 2.836726 4.415762 6.271293 5.143248 4.287757 1.404091 2.438607 6.723435 8.076974 0.000000 4.339171 5.184576 2.866394 6.645379 7.225453 2.462704 5.258388 6.569904 4.927385 3.785893 2.451161 1.401783 7.704909 8.664032 1.422137 0.000000 4.945305 5.139142 6.282004 2.463593 2.854941 7.459470 3.771761 4.273888 6.557370 7.547730 6.700049 8.741987 1.393687 2.454934 8.091345 9.024844 0.000000 5.158647 4.937200 6.606439 2.857071 2.462331 7.590875 4.279319 3.772392 6.236531 7.401362 7.291019 8.962723 2.455157 1.393459 8.694212 9.453996 1.436587 0.000000 2.177880 3.464742 2.777485 2.158721 3.462194 4.205754 1.095580 3.921942 4.684038 4.965576 2.694541 5.177185 2.701228 4.649089 4.044646 5.124416 4.089184 4.894299 0.000000 3.474846 2.166944 4.690058 3.466841 2.176509 4.914336 3.924245 1.097586 2.697289 4.070657 5.984275 6.315545 4.662508 2.740410 7.159266 7.306740 4.921256 4.126768 5.019527 0.000000 3.494939 2.192783 3.980791 4.928302 4.116563 3.463893 4.650817 2.699376 1.096541 2.153207 5.405433 4.648739 6.340449 5.083623 6.212384 5.901091 6.966297 6.424578 5.624840 2.444088 0.000000 3.980475 3.463115 3.483235 6.228478 5.913535 2.193498 5.389332 4.637552 2.153120 1.096595 4.649571 2.703835 7.650609 7.144113 4.898673 4.102174 8.591007 8.367724 6.046131 4.773983 2.492502 0.000000 2.785933 4.230290 2.189203 4.059443 5.162201 3.457423 2.698781 5.192634 4.979310 4.685648 1.094542 3.913430 4.713020 6.486636 2.153380 3.432995 6.103732 6.876771 2.016187 6.235048 6.061166 5.621735 0.000000 4.690536 4.922302 3.467745 7.172223 7.325631 2.177467 5.967219 6.308810 4.076522 2.702791 3.915918 1.096777 8.458720 8.710291 3.437902 2.172133 9.635815 9.748319 6.217365 6.753761 4.777720 2.444683 5.010200 0.000000 4.138930 4.935238 5.146557 2.189324 3.481059 6.518556 2.732052 4.655438 6.364767 7.012630 5.151909 7.604048 1.096822 3.940508 6.465251 7.591558 2.165438 3.453391 2.469058 5.616860 7.075381 8.108250 4.344280 8.614265 0.000000 4.967923 4.148818 6.413841 3.482858 2.189515 7.029370 4.667586 2.741852 5.109373 6.441327 7.451337 8.456240 3.940444 1.096758 8.790223 9.242374 3.453544 2.165830 5.608112 2.517287 4.961217 7.242263 7.351713 9.046192 5.037265 0.000000 4.711325 5.970330 3.456894 6.471833 7.438494 3.932295 5.065946 7.188985 6.214732 5.383329 2.168023 3.431141 7.183816 8.824129 1.095572 2.185635 8.574774 9.316171 4.486642 8.124588 7.291502 5.976687 2.471042 4.344448 6.767647 9.607109 0.000000 5.434528 6.250894 3.961738 7.727436 8.320526 3.456163 6.331513 7.645086 5.895179 4.667991 3.442266 2.172352 8.756060 9.759096 2.188038 1.095360 10.089604 10.544232 6.136459 8.352072 6.816380 4.796826 4.332034 2.509144 8.592270 10.329608 2.518894 0.000000 5.920577 6.210158 7.194923 3.457869 3.950413 8.432244 4.661981 5.369448 7.637555 8.595373 7.473798 9.672524 2.162861 3.439431 8.838615 9.859573 1.095571 2.194041 4.794210 5.999195 8.061427 9.649872 6.769950 10.601055 2.498335 4.349207 9.224292 10.902880 0.000000 6.231318 5.916592 7.687023 3.952589 3.457164 8.635320 5.374908 4.665657 7.151865 8.369800 8.386646 10.020172 3.439543 2.162985 9.789828 10.540344 2.193822 1.095628 5.970611 4.838101 7.231189 9.300279 7.962525 10.779849 4.348695 2.499551 10.407341 11.631868 2.514988 0.000000 C18H12 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 0 216.1925999999999 AuxInfo=1/0/N:18,17,16,15,12,14,13,11,10,9,8,7,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s4;s3;s1s4;s2s5;s2;s6s9;s3;s6;s4;s5;s11;s12s15;s13;s14s17;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1446204 0.2508329 0.2057457 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= 8778 NPrTT= 45564 LenC2= 7907 LenP2D= 26596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.24D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.998958078012 -692.074312386323 -0.075354308311 -692.196983331850 -0.122670945528 -692.190936576133 0.006046755718 -692.204033066362 -0.013096490230 -692.204229850073 -0.000196783711 -692.204254876464 -0.000025026391 -692.204262579862 -0.000007703398 -692.204197128690 0.000065451173 -692.204196890778 0.000000237912 -692.204197316266 -0.000000425488 -692.204197361763 -0.000000045497 -692.204197382875 -0.000000021112 -692.204197383953 -0.000000001078 -692.204197383996 -0.000000000044 -692.204197383999 -0.000000000003 -692.204197384 16 6.885236002264e+02 -3.838068282359e+03 1.341296803810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078615. IVT= 146650 IEndB= 146650 NGot= 2818572288 MDV= 2599801134 LenX= 2599801134 LenY= 2599759077 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940958. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.29D-15 1.08D-09 XBig12= 1.40D+03 2.18D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.29D-15 1.08D-09 XBig12= 1.70D+02 2.20D+00. 90 vectors produced by pass 2 Test12= 9.29D-15 1.08D-09 XBig12= 1.70D+00 1.45D-01. 90 vectors produced by pass 3 Test12= 9.29D-15 1.08D-09 XBig12= 6.16D-04 2.29D-03. 71 vectors produced by pass 4 Test12= 9.29D-15 1.08D-09 XBig12= 7.72D-08 2.88D-05. 15 vectors produced by pass 5 Test12= 9.29D-15 1.08D-09 XBig12= 6.12D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 9.29D-15 1.08D-09 XBig12= 3.04D-15 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.919 -0.127 206.798 0.001 0.002 72.179 805.822 -1.728 486.777 0.001 0.006 109.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1412.800S 2017-04-14T14:41:23.000+02:00 -9.92147 -9.92062 -9.91918 -9.91885 -9.91825 -9.91820 -9.90921 -9.90898 -9.90897 -9.90846 -9.90814 -9.90812 -9.90807 -9.90771 -9.90768 -9.90755 -9.90736 -9.90720 -0.80662 -0.78642 -0.75588 -0.72661 -0.70972 -0.69164 -0.67680 -0.65551 -0.63964 -0.58523 -0.56936 -0.55501 -0.54004 -0.53148 -0.49732 -0.47036 -0.46336 -0.44947 -0.43076 -0.41567 -0.40932 -0.39357 -0.38699 -0.38081 -0.37823 -0.36707 -0.36371 -0.35966 -0.34490 -0.33871 -0.33379 -0.31492 -0.30320 -0.30303 -0.29257 -0.28402 -0.27664 -0.26072 -0.24250 -0.22639 -0.20215 -0.18081 -0.08839 -0.06667 -0.03933 -0.02583 -0.00483 0.01833 0.06181 0.08923 0.09783 0.11064 0.11184 0.11266 0.11341 0.12793 0.12879 0.13292 0.13726 0.14382 0.15135 0.15144 0.18594 0.19370 0.20777 0.21174 0.21338 0.22190 0.22437 0.23381 0.23571 0.24328 0.25444 0.25952 0.26568 0.27337 0.27467 0.28776 0.29008 0.29946 0.30791 0.31187 0.31999 0.33265 0.33889 0.34119 0.34522 0.34566 0.35553 0.35970 0.36024 0.36272 0.37091 0.37775 0.37851 0.38362 0.38444 0.38807 0.39131 0.39821 0.40363 0.40712 0.41039 0.41848 0.42070 0.43206 0.43487 0.45703 0.46120 0.47419 0.48965 0.49069 0.49484 0.49856 0.50273 0.53271 0.54470 0.54999 0.56235 0.56359 0.56920 0.60277 0.60637 0.60898 0.61841 0.63123 0.64041 0.66610 0.67580 0.69737 0.70819 0.72857 0.76756 0.78286 0.81490 0.83831 0.84764 0.88446 0.89122 0.92944 0.93913 0.94139 0.95045 0.96483 0.98872 1.00108 1.00473 1.00974 1.01433 1.04910 1.05561 1.10209 1.14073 1.15029 1.16639 1.18295 1.19028 1.21264 1.23877 1.25256 1.27360 1.29626 1.31429 1.38974 1.41629 1.44404 1.45866 1.50588 22.24131 22.42586 22.47688 22.51597 22.56783 22.57422 22.58372 22.63155 22.64352 22.67888 22.69074 22.71220 22.74952 22.76488 22.76883 22.78448 22.79393 22.81610 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.242952 0.470674 0.196987 0.413015 0.403578 0.419789 -0.622256 -0.708291 -0.496470 -0.473570 -0.367863 -0.433361 -0.432459 -0.424834 -0.259957 -0.249354 -0.245324 -0.242427 0.229372 0.245810 0.240221 0.234163 0.223490 0.239297 0.241501 0.241596 0.227667 0.229434 0.228328 0.228292 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 C C C C C C C C C C C C C C C C C C 0.242952 0.470674 0.196987 0.413015 0.403578 0.419789 -0.392884 -0.462481 -0.256249 -0.239407 -0.144373 -0.194064 -0.190957 -0.183239 -0.032290 -0.019920 -0.016997 -0.014134 0.00000 6.63529379e-03 -1.74264151e-02 1.08287442e-06 3.81918885e+02 -1.26723917e-01 2.06797626e+02 9.73602927e-04 1.90387113e-03 7.21792223e+01 -0.0009 -0.0003 0.0010 7.3770 8.7966 18.1526 68.8056 74.4047 147.8465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 68.7722 74.3911 147.8464 161.1072 187.7589 271.0704 291.0007 299.2861 349.9837 394.7145 423.7435 441.7694 471.4823 486.1696 519.1448 526.6818 545.3574 572.2418 579.4824 620.2707 646.2866 705.9745 714.6701 751.8018 755.7013 762.3662 781.9536 784.1407 804.4026 828.4667 862.4840 868.2037 886.7633 897.8568 905.9665 935.2590 957.0635 967.5323 976.0365 984.1262 990.3304 992.8049 1017.8096 1041.0965 1098.1189 1132.1906 1156.8386 1172.3291 1178.1555 1194.0197 1216.7908 1232.9282 1248.8148 1281.5864 1289.5208 1303.9281 1330.1702 1389.3841 1397.7925 1415.5234 1426.3201 1437.4957 1445.5993 1456.5269 1482.8654 1504.7603 1557.2243 1569.1030 1595.0875 1617.6208 1628.2770 1639.3105 3114.8600 3117.1811 3118.0348 3120.6661 3123.2211 3130.3283 3135.8746 3141.3810 3141.8431 3149.7530 3160.8405 3164.7431 4.8303 3.9236 4.3305 4.9994 4.1936 3.9204 4.1421 5.5862 5.7053 3.2085 3.0036 4.8603 2.4618 5.8740 3.3917 6.8884 3.1634 6.7924 3.0919 6.6760 6.2311 3.1582 6.1464 1.2191 5.7348 1.3267 2.6059 4.8225 1.9758 1.4105 1.5144 4.0304 1.6387 5.8912 1.6120 2.0498 1.4042 1.4094 5.0807 1.3728 1.3478 1.3947 2.2687 2.1855 2.2770 1.6694 1.3235 1.0843 1.0824 1.3249 1.6870 1.8051 1.8262 2.1193 1.5693 2.3003 2.3507 4.6178 2.7073 3.0714 2.5952 4.2321 3.5661 2.8854 2.9123 3.5440 5.3946 7.4931 5.6022 6.1348 6.7821 6.8475 1.0889 1.0877 1.0865 1.0866 1.0888 1.0890 1.0899 1.0951 1.0982 1.0928 1.1003 1.0999 0.0135 0.0128 0.0558 0.0765 0.0871 0.1697 0.2067 0.2948 0.4117 0.2945 0.3178 0.5589 0.3224 0.8180 0.5386 1.1258 0.5543 1.3105 0.6117 1.5133 1.5334 0.9274 1.8496 0.4060 1.9296 0.4543 0.9388 1.7471 0.7532 0.5704 0.6637 1.7899 0.7592 2.7981 0.7796 1.0564 0.7578 0.7773 2.8517 0.7833 0.7788 0.8099 1.3847 1.3956 1.6177 1.2608 1.0436 0.8780 0.8852 1.1129 1.4717 1.6167 1.6780 2.0509 1.5375 2.3043 2.4506 5.2520 3.1165 3.6259 3.1107 5.1525 4.3908 3.6066 3.7731 4.7280 7.7075 10.8697 8.3980 9.4582 10.5943 10.8420 6.2249 6.2272 6.2238 6.2345 6.2574 6.2872 6.3147 6.3670 6.3868 6.3877 6.4769 6.4905 0.9386 0.0023 0.6933 0.3242 1.5472 1.1589 0.5523 0.7279 0.2154 0.0000 5.1414 2.0474 18.7370 0.0276 1.3586 0.6021 7.5619 5.6266 2.6380 1.9263 3.3172 6.1017 0.3146 3.6903 0.8118 122.8932 1.6653 0.5273 2.0238 26.0503 1.3780 2.8541 0.4520 0.1139 76.7796 3.2777 4.4757 15.9538 0.1655 0.5069 0.0724 0.0843 5.7994 7.9837 2.1122 7.0127 3.3623 0.4072 0.6698 6.4246 0.4338 3.4678 15.1499 0.1431 2.9197 0.4856 1.0523 3.2454 1.7561 3.1318 1.4047 0.6698 1.8496 3.9575 4.2514 21.0047 4.4284 0.0997 0.1036 0.9425 1.1725 0.6601 3.2337 3.2445 8.2384 4.5832 1.6204 6.4763 1.6073 18.9333 49.6839 32.4642 51.2471 35.5799 6 6 6 6 6 6 6 6 6 6 6 6 6 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