Gaussian 09 GINC-KIMIK2032 CBGUSER 000034454 EM64L-G09RevD.01 2-May-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 192.17119999999994 0 1 AuxInfo=1/0/N:14,12,16,15,13,11,10,9,8,6,7,5,4,3,1,2/CRV: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/rA:30C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s2s5;s2;s1;s3;s4;s7;s5;s8s11;s7;s9;s10s15;s6;s8;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9110.inp" -scrdir="/scratch/" chk=000034454.chk nprocshared=4 mem=7GB #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 000034454 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 16 2 3 8 6 7 4 9 5 10 6 12 17 11 14 13 18 15 19 16 20 13 21 22 23 24 25 26 27 28 16 29 30 1.4194 1.4398 1.4174 1.3973 1.4054 1.4196 1.4176 1.3971 1.4054 1.391 1.4993 1.0874 1.3914 1.4993 1.3975 1.087 1.3974 1.087 1.3915 1.0871 1.3862 1.0867 1.0952 1.0959 1.0952 1.0862 1.096 1.0951 1.0951 1.3861 1.0861 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 4 3 3 5 4 4 6 2 2 5 2 2 11 1 1 13 3 3 15 4 4 16 7 7 13 5 5 5 22 22 23 8 8 11 7 7 7 26 26 27 9 9 16 10 10 15 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 3 8 8 6 7 7 4 9 9 5 10 10 6 12 12 5 17 17 11 14 14 13 18 18 15 19 19 16 20 20 13 21 21 22 23 24 23 24 24 11 25 25 26 27 28 27 28 28 16 29 29 15 30 30 119.2116 116.6701 124.1183 119.9282 120.5825 119.4893 119.1781 124.1517 116.6702 119.9486 120.5749 119.4765 120.8648 122.3841 116.7511 120.8687 121.0265 118.1048 121.0253 122.3636 116.6111 122.165 121.116 116.7189 122.1673 121.1167 116.716 121.0265 122.2034 116.7702 119.5723 121.409 119.0187 110.6245 112.2222 110.6244 106.7124 109.7956 106.71 119.9847 119.8931 120.1223 112.011 110.6573 110.6585 106.7539 106.7533 109.8585 119.9853 119.9176 120.097 119.5758 120.1889 120.2353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 8 2 2 8 8 2 2 3 3 1 1 7 7 1 1 6 6 1 1 9 9 1 1 4 4 3 3 10 10 3 3 5 5 4 4 12 12 4 4 4 6 6 6 2 2 14 14 2 2 2 11 11 11 1 1 18 18 3 3 19 19 4 4 20 20 7 7 21 21 9 9 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 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 2 2 2 2 3 3 3 3 8 8 8 8 6 6 6 6 7 7 7 7 4 4 4 4 9 9 9 9 5 5 5 5 10 10 10 10 6 6 6 6 12 12 12 12 12 12 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 16 16 16 16 6 7 6 7 4 9 4 9 13 18 13 18 5 17 5 17 11 14 11 14 5 10 5 10 15 19 15 19 6 12 6 12 16 20 16 20 2 17 2 17 22 23 24 22 23 24 13 21 13 21 26 27 28 26 27 28 11 25 11 25 16 29 16 29 15 30 15 30 8 25 8 25 10 30 10 30 0.0002 -179.9904 -179.9907 0.0187 0.0091 -179.9956 179.9993 -0.0054 -0.0143 179.9881 179.9953 -0.0023 -0.0096 -179.9999 179.981 -0.0093 -0.0098 -179.9633 179.9997 0.0462 -0.0091 179.9861 179.9952 -0.0096 -179.9954 0.0119 0.0001 -179.9926 -0.0001 -179.9999 -179.9954 0.0048 0.005 -179.9988 -179.9997 -0.0035 0.0097 -179.9997 -179.9906 0.0 60.9385 179.9952 -60.9511 -119.0612 -0.0045 119.0491 -0.0048 -179.9857 179.9513 -0.0296 179.9898 -61.0176 60.9971 0.0343 119.027 -118.9583 0.0003 -179.9948 179.9981 0.003 0.0143 -179.9987 -179.9927 -0.0057 0.0095 179.9966 -179.9869 0.0002 0.0095 -179.9954 179.9908 -0.0141 -0.0189 179.994 179.9941 0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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= 7750 NPrTT= 39718 LenC2= 7236 LenP2D= 24615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.21D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00775 0.00776 0.01561 0.01590 0.01749 0.01778 0.01825 0.01942 0.01950 0.01993 0.01996 0.01998 0.02061 0.02068 0.02106 0.02147 0.02169 0.02189 0.02190 0.02197 0.02201 0.02239 0.02240 0.07111 0.07128 0.07204 0.07224 0.13729 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16086 0.16189 0.16391 0.21966 0.22074 0.22173 0.22629 0.23548 0.24454 0.24809 0.24976 0.25000 0.25169 0.28002 0.32420 0.32564 0.34125 0.34142 0.34220 0.34223 0.34227 0.34262 0.34935 0.35158 0.35164 0.35176 0.35257 0.35271 0.35287 0.35328 0.35875 0.37699 0.39753 0.40643 0.40972 0.43203 0.43819 0.44968 0.45408 0.45518 0.45769 0.46013 0.47158 0.47379 0.47857 0.49856 RFO step: Lambda=-2.28290577D-06. 1 2 0.00073665 0.00000030 0.00000020 0.00000003 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 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 2.72679 2.77121 2.69847 2.73147 2.72603 2.73084 2.70105 2.75420 2.70423 2.61883 2.86798 2.06978 2.65352 2.87135 2.64438 2.06682 2.64748 2.06750 2.64548 2.06833 2.68770 2.07210 2.09198 2.08394 2.09199 2.07056 2.08451 2.09155 2.09156 2.68838 2.07057 2.07049 2.07733 2.06929 2.13656 2.07593 2.09849 2.10877 2.09196 2.12936 2.06186 2.09288 2.07824 2.11206 2.07996 2.10309 2.10014 2.14831 2.06546 2.06941 2.07685 2.11446 2.09187 2.10978 2.10017 2.07323 2.12465 2.09128 2.06726 2.11987 2.07985 2.08346 2.11233 2.08339 2.08747 1.95015 1.93245 1.95014 1.88046 1.86671 1.88046 2.09964 2.09406 2.08949 1.92973 1.95120 1.95119 1.87959 1.87959 1.86909 2.09486 2.09293 2.09540 2.08689 2.09947 2.09683 0.00002 -3.14159 -3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00001 3.14159 -3.14159 -0.00001 -0.00002 3.14156 3.14159 -0.00002 -0.00001 3.14158 3.14158 -0.00002 -0.00001 3.14159 3.14157 -0.00001 -3.14159 0.00000 0.00001 -3.14158 0.00001 -3.14158 -3.14159 0.00001 0.00001 -3.14158 -3.14158 0.00001 0.00000 -3.14158 -3.14159 0.00001 1.04535 3.14154 -1.04546 -2.09624 -0.00005 2.09614 0.00000 3.14158 -3.14159 -0.00001 -3.14147 -1.04752 1.04778 0.00012 2.09407 -2.09381 -0.00001 3.14158 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14157 0.00001 0.00000 3.14159 3.14159 -0.00001 -0.00027 0.00033 0.00028 0.00001 -0.00007 -0.00028 0.00033 0.00011 0.00001 0.00018 -0.00001 -0.00010 0.00011 0.00002 -0.00003 -0.00012 -0.00002 -0.00015 -0.00006 -0.00005 -0.00005 -0.00008 -0.00007 -0.00012 -0.00007 -0.00005 -0.00013 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00008 -0.00006 0.00014 0.00013 0.00012 -0.00025 0.00002 0.00017 -0.00019 0.00007 0.00024 -0.00031 -0.00008 0.00005 0.00003 -0.00006 0.00003 0.00003 -0.00005 0.00015 -0.00010 0.00001 0.00008 -0.00009 0.00000 0.00010 -0.00010 -0.00009 0.00016 -0.00007 0.00003 0.00009 -0.00012 -0.00001 0.00017 -0.00001 -0.00011 0.00007 -0.00011 -0.00004 0.00008 -0.00004 0.00014 0.00002 0.00002 -0.00011 -0.00011 0.00003 0.00002 0.00007 -0.00009 0.00001 0.00006 -0.00007 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 0.00004 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 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 0.00020 0.00004 0.00003 -0.00007 -0.00007 0.00019 0.00004 -0.00023 0.00000 0.00019 0.00008 -0.00001 0.00008 0.00007 0.00009 -0.00002 0.00008 -0.00002 0.00009 0.00002 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00013 0.00014 0.00003 0.00004 -0.00007 -0.00007 0.00017 -0.00011 0.00004 0.00006 -0.00010 0.00008 0.00005 -0.00013 -0.00007 0.00020 -0.00013 0.00007 -0.00004 -0.00004 0.00008 0.00008 -0.00016 0.00005 0.00011 -0.00016 -0.00002 0.00016 -0.00015 -0.00007 0.00004 0.00003 0.00002 -0.00003 0.00002 -0.00004 0.00006 -0.00004 0.00001 -0.00013 0.00012 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00007 0.00001 -0.00009 0.00007 0.00000 -0.00007 0.00007 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 0.00005 0.00000 -0.00006 0.00005 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 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 -0.00100 0.00066 0.00057 0.00020 0.00001 -0.00098 0.00066 0.00070 0.00003 0.00005 -0.00014 -0.00025 0.00010 -0.00003 -0.00021 -0.00028 -0.00018 -0.00033 -0.00028 -0.00018 -0.00011 -0.00021 -0.00022 -0.00037 -0.00022 -0.00017 -0.00043 -0.00016 -0.00016 -0.00003 -0.00020 -0.00020 -0.00033 0.00006 0.00026 0.00045 0.00032 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-0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00080 0.00070 0.00060 0.00013 -0.00006 -0.00079 0.00070 0.00047 0.00003 0.00024 -0.00006 -0.00026 0.00018 0.00004 -0.00012 -0.00030 -0.00010 -0.00036 -0.00019 -0.00016 -0.00008 -0.00021 -0.00020 -0.00035 -0.00021 -0.00016 -0.00040 -0.00015 -0.00015 -0.00005 -0.00018 -0.00019 -0.00034 -0.00006 0.00040 0.00048 0.00035 -0.00083 0.00010 0.00043 -0.00053 0.00025 0.00080 -0.00105 -0.00036 0.00016 0.00020 -0.00014 -0.00004 0.00018 -0.00032 0.00064 -0.00032 -0.00005 0.00042 -0.00037 -0.00001 0.00046 -0.00044 -0.00041 0.00076 -0.00035 0.00022 0.00053 -0.00075 0.00000 0.00085 0.00000 -0.00079 0.00067 -0.00079 -0.00014 0.00053 -0.00039 0.00066 0.00023 0.00024 -0.00081 -0.00081 0.00042 0.00011 0.00047 -0.00057 0.00006 0.00042 -0.00048 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00045 0.00002 -0.00041 0.00044 0.00002 -0.00041 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00047 0.00038 -0.00003 -0.00046 0.00039 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 2.72600 2.77192 2.69907 2.73161 2.72597 2.73006 2.70175 2.75467 2.70426 2.61907 2.86792 2.06952 2.65371 2.87139 2.64426 2.06652 2.64738 2.06714 2.64529 2.06817 2.68762 2.07189 2.09178 2.08359 2.09178 2.07040 2.08410 2.09141 2.09141 2.68833 2.07039 2.07030 2.07700 2.06923 2.13696 2.07641 2.09884 2.10794 2.09207 2.12979 2.06132 2.09314 2.07904 2.11101 2.07960 2.10325 2.10034 2.14817 2.06542 2.06959 2.07653 2.11511 2.09155 2.10973 2.10060 2.07286 2.12464 2.09174 2.06681 2.11946 2.08062 2.08311 2.11255 2.08392 2.08671 1.95015 1.93330 1.95014 1.87966 1.86738 1.87966 2.09949 2.09459 2.08910 1.93038 1.95143 1.95143 1.87878 1.87877 1.86951 2.09497 2.09339 2.09482 2.08694 2.09989 2.09635 0.00001 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00001 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14158 3.14159 -0.00001 -3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 1.04580 3.14156 -1.04587 -2.09580 -0.00003 2.09573 0.00000 -3.14159 3.14159 -0.00001 -3.14151 -1.04799 1.04817 0.00009 2.09361 -2.09342 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 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000333 0.000089 0.003553 0.000737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.151263e-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 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 16 2 3 8 6 7 4 9 5 10 6 12 17 11 14 13 18 15 19 16 20 13 21 22 23 24 25 26 27 28 16 29 30 1.443 1.4665 1.428 1.4454 1.4426 1.4451 1.4293 1.4575 1.431 1.3858 1.5177 1.0953 1.4042 1.5195 1.3993 1.0937 1.401 1.0941 1.3999 1.0945 1.4223 1.0965 1.107 1.1028 1.107 1.0957 1.1031 1.1068 1.1068 1.4226 1.0957 1.0957 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001 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 6 1 1 4 3 3 5 4 4 6 2 2 5 2 2 11 1 1 13 3 3 15 4 4 16 7 7 13 5 5 5 22 22 23 8 8 11 7 7 7 26 26 27 9 9 16 10 10 15 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 3 8 8 6 7 7 4 9 9 5 10 10 6 12 12 5 17 17 11 14 14 13 18 18 15 19 19 16 20 20 13 21 21 22 23 24 23 24 24 11 25 25 26 27 28 27 28 28 16 29 29 15 30 30 119.0224 118.5617 122.4158 118.9419 120.2344 120.8237 119.8606 122.0036 118.1358 119.9134 119.0744 121.0123 119.1727 120.4984 120.3289 123.089 118.3423 118.5687 118.9949 121.1498 119.8553 120.8814 120.331 118.7876 121.7335 119.8215 118.445 121.4599 119.1669 119.3733 121.0273 119.3696 119.603 111.7352 110.7211 111.735 107.7423 106.9546 107.7422 120.3003 119.9808 119.7189 110.5651 111.7957 111.7948 107.6924 107.6924 107.0911 120.0267 119.9159 120.0574 119.5698 120.2909 120.1392 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001 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 3 3 8 8 2 2 8 8 2 2 3 3 1 1 7 7 1 1 6 6 1 1 9 9 1 1 4 4 3 3 10 10 3 3 5 5 4 4 12 12 4 4 4 6 6 6 2 2 14 14 2 2 2 11 11 11 1 1 18 18 3 3 19 19 4 4 20 20 7 7 21 21 9 9 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 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 2 2 2 2 3 3 3 3 8 8 8 8 6 6 6 6 7 7 7 7 4 4 4 4 9 9 9 9 5 5 5 5 10 10 10 10 6 6 6 6 12 12 12 12 12 12 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 16 16 16 6 7 6 7 4 9 4 9 13 18 13 18 5 17 5 17 11 14 11 14 5 10 5 10 15 19 15 19 6 12 6 12 16 20 16 20 2 17 2 17 22 23 24 22 23 24 13 21 13 21 26 27 28 26 27 28 11 25 11 25 16 29 16 29 15 30 15 30 8 25 8 25 10 30 10 0.001 -179.9997 -179.9993 0.0 -0.0001 180.0002 180.0002 0.0006 0.0006 -180.0004 -179.9997 -0.0007 -0.001 179.9982 179.9996 -0.0011 -0.0003 179.9995 179.999 -0.0011 -0.0008 179.9996 179.9989 -0.0007 -179.9997 0.0002 0.0006 -179.9995 0.0007 -179.9992 -179.9996 0.0005 0.0005 -179.9995 -179.9992 0.0008 0.0002 -179.999 -179.9999 0.0008 59.894 179.997 -59.9002 -120.1059 -0.0029 120.0999 0.0001 -180.0006 180.0002 -0.0004 -179.9928 -60.0185 60.0335 0.0071 119.9814 -119.9666 -0.0008 179.9995 180.0002 0.0005 -0.0001 -179.9999 -180.0 0.0002 0.0 -179.9998 180.0 0.0002 0.0005 -179.9999 -179.9988 0.0008 -0.0002 179.9996 179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.17119999999994 AuxInfo=1/0/N:14,12,16,15,13,11,10,9,8,6,7,5,4,3,1,2/CRV: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/rA:30C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s2s5;s2;s1;s3;s4;s7;s5;s8s11;s7;s9;s10s15;s6;s8;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.419433 0.000000 1.439847 2.466335 0.000000 2.466018 2.824652 1.419555 0.000000 2.819378 2.425228 2.438709 1.397123 0.000000 2.438494 1.397288 2.819629 2.425038 1.390998 0.000000 2.453492 1.405351 3.759450 4.229730 3.701159 2.420891 0.000000 1.417442 2.414557 2.524242 3.793311 4.234530 3.703552 2.771250 0.000000 2.524738 3.793847 1.417562 2.414763 3.703752 4.234881 4.975835 3.030695 0.000000 3.759254 4.229786 2.453556 1.405409 2.420641 3.700953 5.634592 4.975382 2.771295 0.000000 2.844816 2.434453 4.284098 5.104377 4.859150 3.701235 1.391366 2.410519 5.235365 6.487517 0.000000 4.316944 3.766427 3.832967 2.538413 1.499271 2.461728 4.879393 5.730048 4.952747 2.891990 6.154105 0.000000 2.463952 2.799816 3.802056 4.928299 5.070834 4.196781 2.400222 1.397461 4.427596 6.210849 1.386174 6.509417 0.000000 3.844185 2.545350 5.011473 5.172488 4.286385 2.896193 1.499331 4.269287 6.323342 6.534066 2.460238 5.107152 3.745538 0.000000 3.802373 4.928694 2.464044 2.800018 4.196811 5.070991 6.211173 4.427540 1.397415 2.400296 6.589738 5.139180 5.823920 7.472380 0.000000 4.284123 5.104589 2.844857 2.434615 3.701134 4.859117 6.487659 5.235058 2.410421 1.391479 7.126114 4.282648 6.589532 7.563491 1.386097 0.000000 3.432395 2.168207 3.906524 3.394585 2.131283 1.087387 2.665549 4.581220 5.320772 4.551215 4.053785 2.605897 4.833384 2.525031 6.117983 5.800441 0.000000 2.187036 3.417691 2.799020 4.203371 4.922443 4.613229 3.856969 1.086992 2.758138 5.178962 3.371458 6.415707 2.121415 5.353829 4.104752 5.145384 5.559953 0.000000 2.799806 4.204068 2.187165 3.417913 4.613527 4.922956 5.179613 2.758523 1.087007 3.857027 5.145939 5.945922 4.105081 6.624940 2.121353 3.371348 6.003306 2.120576 0.000000 4.650879 4.883395 3.451862 2.187559 2.688623 4.076213 6.261527 5.943887 3.857469 1.087107 7.250513 2.545831 7.114509 6.972204 3.363919 2.116762 4.734081 6.223598 4.942344 0.000000 3.931358 3.425997 5.370742 6.164697 5.827297 4.585039 2.166240 3.389618 6.298700 7.555690 1.086657 7.045206 2.136281 2.661519 7.663039 8.212628 4.754710 4.251126 6.147684 8.291282 0.000000 4.830075 4.408812 4.195784 2.863947 2.145691 3.183742 5.548862 6.228389 5.171186 2.894304 6.786717 1.095186 7.074448 5.805851 5.184979 4.208917 3.356975 6.840696 6.193979 2.362485 7.691584 0.000000 4.803672 3.947174 4.604643 3.449840 2.165998 2.550024 4.808894 6.169987 5.841693 3.973225 6.169248 1.095880 6.746804 4.707883 6.159255 5.364643 2.215915 6.977364 6.776986 3.627895 6.944580 1.758026 0.000000 4.829993 4.408671 4.195836 2.864026 2.145688 3.183665 5.548578 6.228319 5.171312 2.894403 6.786427 1.095182 7.074277 5.805782 5.185185 4.209042 3.356852 6.840707 6.194122 2.362596 7.691286 1.792000 1.757996 0.000000 3.441045 3.885991 4.677157 5.898205 6.132307 5.282989 3.387423 2.155405 5.076526 7.123836 2.147688 7.583434 1.086209 4.607548 6.463412 7.367767 5.902642 2.427712 4.547082 8.071673 2.458440 8.131105 7.833013 8.130936 0.000000 4.617014 3.455721 5.896720 6.191413 5.367516 3.976603 2.163533 4.758462 7.138811 7.571434 2.543552 6.199917 3.929078 1.095977 8.357911 8.547066 3.608331 5.807559 7.317467 8.047929 2.270382 6.887968 5.765874 6.887811 4.591457 0.000000 4.204700 2.870383 5.231000 5.218473 4.215112 2.900634 2.146118 4.782098 6.576525 6.518714 3.182643 4.857716 4.387276 1.095137 7.642764 7.618899 2.346709 5.853091 6.965828 6.860117 3.410454 5.692574 4.362786 5.403131 5.271904 1.758540 0.000000 4.204291 2.870260 5.230681 5.218492 4.215448 2.900984 2.146119 4.781381 6.576051 6.518824 3.182223 4.858396 4.386539 1.095120 7.642392 7.618826 2.347595 5.852255 6.965148 6.860423 3.410018 5.403749 4.363701 5.693294 5.271065 1.758518 1.792600 0.000000 4.677782 5.898783 3.441249 3.886130 5.282952 6.132517 7.124405 5.076942 2.155570 3.387270 7.368334 6.196952 6.463857 8.442245 1.086141 2.147296 7.188845 4.547334 2.427996 4.255692 8.418531 6.195749 7.230342 6.195980 6.971042 9.285306 8.641186 8.640719 0.000000 5.369740 6.159175 3.930576 3.417160 4.571880 5.816607 7.550758 6.301640 3.396901 2.152765 8.211131 4.895668 7.665063 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1.784843 0.000000 3.451122 3.932532 4.699827 5.957720 6.232601 5.377853 3.446064 2.165890 5.040234 7.176281 2.183688 7.719122 1.095691 4.713890 6.424876 7.382520 5.985331 2.473586 4.445080 8.122079 2.507115 8.275049 7.990113 8.275043 0.000000 4.670467 3.489977 5.971850 6.285899 5.441828 4.056013 2.168642 4.858235 7.201402 7.699194 2.612511 6.341416 4.033609 1.103073 8.437004 8.659125 3.656454 5.924167 7.325442 8.156010 2.334970 7.055434 5.919468 7.055328 4.701153 0.000000 4.271862 2.911438 5.310629 5.306187 4.267421 2.961403 2.186915 4.897051 6.656402 6.644587 3.271688 4.974165 4.506157 1.106803 7.739398 7.737151 2.370296 5.973621 7.000694 6.959843 3.495434 5.830674 4.484872 5.552310 5.397918 1.784336 0.000000 4.271919 2.911524 5.310728 5.306341 4.267605 2.961575 2.186906 4.897044 6.656481 6.644754 3.271596 4.974376 4.506086 1.106808 7.739503 7.737295 2.370489 5.973610 7.000737 6.960036 3.495294 5.552593 4.485070 5.830828 5.397817 1.784339 1.780473 0.000000 4.698041 5.952524 3.460433 3.944561 5.402021 6.197760 7.196269 5.031299 2.166672 3.432052 7.370511 6.308266 6.416189 8.529297 1.095696 2.187667 7.272984 4.440580 2.468597 4.334561 8.426254 6.301121 7.344235 6.301204 6.913122 9.362594 8.741291 8.741383 0.000000 5.426771 6.247945 3.960356 3.461443 4.682390 5.893460 7.672338 6.315519 3.437593 2.169693 8.275515 4.988352 7.685994 8.715418 2.188514 1.095656 6.811892 6.106992 4.328052 2.489434 9.371979 4.765008 6.091102 4.765098 8.439271 9.714782 8.737150 8.737305 2.521558 0.000000 0.9267168 0.4350674 0.2971823 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= 184 184 184 184 184 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= 7750 NPrTT= 39718 LenC2= 7215 LenP2D= 24466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.29D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -617.005609286749 -617.113918927170 -0.108309640421 -617.264345407950 -0.150426480780 -617.259344297486 0.005001110464 -617.269718210690 -0.010373913204 -617.270088678146 -0.000370467456 -617.270102581297 -0.000013903151 -617.270105888001 -0.000003306704 -617.270195640156 -0.000089752155 -617.270195766852 -0.000000126696 -617.270195872122 -0.000000105270 -617.270196033184 -0.000000161063 -617.270196042162 -0.000000008978 -617.270196042566 -0.000000000404 -617.270196042627 -0.000000000061 -617.270196042631 -0.000000000005 -617.270196043 16 6.150163896673e+02 -3.431312354688e+03 1.199737574344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87913503e-02 2.67725145e-01 2.57072497e-04 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007628450 -0.014173301 0.000017334 0.007635459 -0.007488738 -0.000029545 -0.007410892 -0.011966793 -0.000006560 -0.012116513 -0.006984030 -0.000008396 0.038209484 0.039435667 0.000010212 -0.027548448 0.018951553 -0.000003563 0.031464346 -0.000258922 0.000059855 -0.002244939 -0.011999505 -0.000006432 0.000655505 -0.010612868 0.000016859 -0.020915186 -0.002078621 -0.000001293 0.007838318 0.006883276 0.000003764 -0.002666384 0.003633915 0.000001995 -0.014350022 -0.019235656 -0.000014120 0.001743106 0.005119788 -0.000044729 0.010932741 -0.020533170 -0.000019383 -0.012288199 0.018267794 0.000016306 0.003459068 0.002109499 0.000001177 -0.005796773 -0.003595323 0.000000455 0.005480147 -0.003972455 -0.000001533 0.002792250 0.006418092 -0.000004004 0.005932337 0.003150901 -0.000006284 -0.007995990 0.002866331 0.003332001 0.004714204 0.001099689 0.000002809 -0.007998573 0.002863805 -0.003337130 0.002011420 -0.006203228 0.000003887 0.003524307 -0.003322074 -0.000004239 -0.001599590 0.008260541 -0.003341588 -0.001610730 0.008252968 0.003362479 -0.002686769 -0.005928098 0.000003141 -0.006792135 0.001038961 -0.000003475 0.039435667 0.010037089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -617.285219409796 -617.285262059779 -0.000042649983 -617.285259062627 0.000002997151 -617.285263251972 -0.000004189344 -617.285339741484 -0.000076489513 -617.285339991017 -0.000000249533 -617.285339951574 0.000000039443 -617.285340033568 -0.000000081994 -617.285340040361 -0.000000006793 -617.285340040496 -0.000000000135 -617.285340040493 0.000000000003 -617.285340040503 -0.000000000010 -617.285340041 12 6.139651768479e+02 -3.400482267592e+03 1.184937076104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 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 -9.915952 -9.914217 -9.913325 -9.913123 -9.912964 -9.910575 -9.905047 -9.904749 -9.903315 -9.902797 -9.901665 -9.899446 -9.898962 -9.897919 -9.892694 -9.891703 -0.799499 -0.769167 -0.737797 -0.710988 -0.692513 -0.663087 -0.659832 -0.627412 -0.606829 -0.565231 -0.556351 -0.533950 -0.509740 -0.474344 -0.464808 -0.438924 -0.424552 -0.415154 -0.393233 -0.385382 -0.379442 -0.372244 -0.370655 -0.366639 -0.359008 -0.343140 -0.340491 -0.339155 -0.333129 -0.315824 -0.309234 -0.308852 -0.285527 -0.277046 -0.269694 -0.247250 -0.229656 -0.198842 -0.186372 -0.066707 -0.059728 -0.025805 0.001585 0.036496 0.088866 0.090636 0.090795 0.096243 0.110316 0.114834 0.128017 0.135234 0.142367 0.145239 0.152482 0.156595 0.158159 0.161630 0.163927 0.180969 0.183105 0.195493 0.210379 0.212445 0.222108 0.234789 0.241707 0.242731 0.246900 0.257660 0.271957 0.274792 0.275236 0.278488 0.297744 0.298819 0.302421 0.306351 0.323405 0.327635 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15.955750 1.467538 1.487854 1.507419 1.530883 1.541560 1.605082 1.603136 1.504356 1.499401 1.477398 1.501442 1.458816 1.456084 1.305982 1.229057 1.188969 1.313967 1.324150 1.230080 1.328980 0.889992 1.298730 0.925594 1.347756 1.335936 1.357289 0.948664 1.215372 1.218387 1.397241 1.384980 0.984995 1.551885 1.529228 1.049429 1.114965 1.159617 1.217487 1.223792 1.399595 1.380524 1.403025 1.504458 1.573602 1.158225 1.669619 1.111938 1.219738 1.129191 1.099759 1.064203 1.079001 1.188811 1.114248 1.052661 1.146267 1.533631 1.214827 1.257264 1.212585 0.997518 1.148622 1.150925 1.301873 1.271364 1.102977 1.761217 1.308986 1.008834 1.379836 1.416025 1.579242 1.317188 1.367795 1.452145 1.323885 1.646430 1.539246 1.665204 1.348916 1.384096 1.704676 1.586190 1.999622 1.485095 1.979303 1.854531 2.303771 1.789712 1.505058 2.073595 1.969565 1.641503 1.419392 1.758618 1.543322 2.074760 2.190260 1.519888 2.484925 2.253784 1.491592 1.862678 1.529667 2.473674 1.555896 2.366315 2.333137 2.410931 1.572493 2.124044 2.334774 2.117675 2.978767 1.561388 2.459452 2.463363 3.516533 2.538470 2.582876 2.469530 2.715306 2.100009 2.371575 2.301643 2.724593 2.955113 2.720434 2.965070 2.976549 2.939488 2.945650 2.950846 2.803107 2.747119 2.828928 2.527973 2.974289 2.533225 2.673109 2.715654 2.604794 2.586100 2.959628 2.774628 2.891306 3.071578 2.931234 2.709556 3.132151 2.824891 2.728796 2.859222 2.815416 2.868159 2.883949 57.412293 57.406808 57.408993 57.403046 57.409328 57.409693 57.401010 57.394900 57.401122 57.400574 57.405934 57.400436 57.398928 57.385400 57.396814 57.377627 6.139651768479D+02 PT875.800S Tue May 2 02:31:30 2017 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 H H H H H H H H H H H H H H 0.255668 0.262902 0.221043 0.244981 0.371084 -0.794084 0.306761 -0.422672 -0.398639 -0.399343 -0.473998 -0.876332 -0.255324 -0.843352 -0.260974 -0.270789 0.256605 0.228675 0.229632 0.254745 0.241864 0.230936 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0.42739 0.44523 0.45223 0.45929 0.46476 0.46483 0.50236 0.50548 0.50703 0.51372 0.54710 0.57286 0.57288 0.58817 0.59640 0.60942 0.61861 0.62357 0.62843 0.65277 0.66963 0.68240 0.69598 0.73044 0.74072 0.81274 0.83006 0.85489 0.87597 0.89233 0.93011 0.93548 0.95218 0.97538 0.98302 0.99188 1.01061 1.02158 1.02881 1.06591 1.06944 1.08540 1.08848 1.10236 1.13561 1.16338 1.18244 1.19024 1.20690 1.21142 1.23999 1.26094 1.28079 1.33508 1.37801 1.40134 1.42739 1.44244 1.51201 22.26860 22.46559 22.51596 22.57458 22.59790 22.61451 22.63074 22.63830 22.65577 22.68757 22.70741 22.72191 22.76501 22.78355 22.80462 22.82500 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 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 -9.91595 -9.91422 -9.91332 -9.91312 -9.91296 -9.91058 -9.90505 -9.90475 -9.90331 -9.90280 -9.90166 -9.89945 -9.89896 -9.89792 -9.89269 -9.89170 -0.79950 -0.76917 -0.73780 -0.71099 -0.69251 -0.66309 -0.65983 -0.62741 -0.60683 -0.56523 -0.55635 -0.53395 -0.50974 -0.47434 -0.46481 -0.43892 -0.42455 -0.41515 -0.39323 -0.38538 -0.37944 -0.37224 -0.37065 -0.36664 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-0.02357 0.24620 0.51901 0.23502 0.51979 0.25630 0.51955 0.25725 0.51867 0.23323 0.51703 0.25078 0.50795 0.26070 0.51319 0.24251 0.50795 0.26070 0.51650 0.25849 0.51242 0.24925 0.50833 0.25917 0.50832 0.25917 0.51630 0.25643 0.51630 0.25674 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 H H H H H H H H H H H H H H 0.241515 0.252103 0.183144 0.268148 0.364520 -0.753778 0.297129 -0.399130 -0.374966 -0.393415 -0.458212 -0.864889 -0.259939 -0.834440 -0.264568 -0.266199 0.245971 0.223910 0.223199 0.248109 0.232189 0.231353 0.244303 0.231354 0.225010 0.238334 0.232505 0.232506 0.227275 0.226961 0.00000 2.57936365e-03 2.84294054e-01 1.40149276e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0066 0.7226 0.0000 0.7226 -81.4393 -81.3314 -100.9789 0.4433 0.0008 0.0002 6.4772 6.5851 -13.0624 0.4433 0.0008 0.0002 -8.1561 -24.8039 -0.0138 -5.0270 -5.4274 -0.0046 -1.0760 1.0823 -0.0037 0.0001 -2964.9245 -1528.1886 -126.0554 -3.1282 -0.0401 -5.5968 -0.0083 -0.0606 -0.0080 -750.7744 -626.9917 -313.1618 -0.0016 -0.0146 -0.5754 0 -617.28534 5.427E-9 1.702E-4 4.815669,4.8958935,-9.7115625,0.3295858,0.0005645,0.0001409 C01 [X(C16H14)] 0.0025794 0.2842941 0.000014 @ 0.000311042 0.000402182 -0.000001038 -0.000246849 -0.000533381 0.000001270 -0.000067213 0.000575198 0.000000550 0.000097889 -0.000795941 -0.000000058 -0.000321468 0.000204005 -0.000000091 0.000377098 0.000149928 0.000000416 -0.000247371 0.000331138 -0.000001232 0.000073563 -0.000206033 0.000001678 -0.000140426 -0.000248211 -0.000000365 0.000052107 0.000330880 0.000000063 0.000097147 0.000007616 -0.000000776 -0.000019184 -0.000062251 -0.000000398 0.000012902 -0.000150238 -0.000000373 0.000012362 -0.000085184 0.000002170 0.000030749 -0.000102546 0.000000301 -0.000018852 0.000082402 -0.000000407 -0.000053849 -0.000080984 -0.000000489 0.000131955 0.000061307 -0.000000450 -0.000149592 0.000093626 -0.000000069 -0.000075534 -0.000091598 0.000000025 -0.000085701 -0.000103350 0.000000408 0.000127412 0.000035853 -0.000002956 -0.000174625 0.000009728 -0.000000130 0.000127396 0.000035679 0.000003419 0.000024361 0.000074138 -0.000000126 -0.000101491 0.000144665 0.000000433 0.000098421 -0.000055765 0.000004333 0.000098887 -0.000055966 -0.000006153 -0.000030314 0.000095541 -0.000000145 0.000059174 -0.000062437 0.000000190 192.17119999999994 AuxInfo=1/0/N:14,12,16,15,13,11,10,9,8,6,7,5,4,3,1,2/CRV: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/rA:30C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s2s5;s2;s1;s3;s4;s7;s5;s8s11;s7;s9;s10s15;s6;s8;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000034454 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:14,12,16,15,13,11,10,9,8,6,7,5,4,3,1,2/CRV: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/rA:30C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s2s5;s2;s1;s3;s4;s7;s5;s8s11;s7;s9;s10s15;s6;s8;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9553.inp" -scrdir="/scratch/" chk=000034454-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000034454 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.000789 0.000171 0.003384 0.000970 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.616386e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 984.2946673120 188 440 188 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:14,12,16,15,13,11,10,9,8,6,7,5,4,3,1,2/CRV: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/rA:30C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s2s5;s2;s1;s3;s4;s7;s5;s8s11;s7;s9;s10s15;s6;s8;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.442957 0.000000 1.466462 2.507158 0.000000 2.519738 2.886033 1.445101 0.000000 2.902073 2.489369 2.512601 1.457461 0.000000 2.487978 1.445433 2.853944 2.452297 1.385824 0.000000 2.501872 1.442554 3.833149 4.328427 3.796033 2.511386 0.000000 1.427969 2.468095 2.536670 3.841390 4.329211 3.785153 2.852070 0.000000 2.532829 3.830131 1.429335 2.465637 3.803762 4.282274 5.033495 2.989455 0.000000 3.821436 4.316992 2.479103 1.431015 2.514187 3.764961 5.759430 5.015361 2.814532 0.000000 2.849851 2.452845 4.315943 5.169905 4.941882 3.781506 1.404184 2.447306 5.234398 6.567936 0.000000 4.419655 3.873842 3.904842 2.583154 1.517667 2.519508 5.027872 5.846473 5.048571 2.966101 6.289152 0.000000 2.459369 2.836865 3.814027 4.978696 5.160054 4.282164 2.460368 1.399347 4.388514 6.260161 1.422269 6.636448 0.000000 3.901305 2.580180 5.087030 5.264124 4.353913 2.969758 1.519452 4.371348 6.392316 6.660971 2.530754 5.240759 3.848068 0.000000 3.820132 4.979251 2.472296 2.848868 4.306327 5.128001 6.284883 4.390419 1.400987 2.439116 6.599860 5.240892 5.789386 7.558617 0.000000 4.331116 5.179768 2.864705 2.469548 3.801651 4.921797 6.595308 5.243996 2.445675 1.399927 7.179946 4.365439 6.604810 7.677856 1.422628 0.000000 3.471824 2.189084 3.949219 3.443488 2.138195 1.095282 2.718492 4.653774 5.377504 4.648167 4.114468 2.698505 4.907261 2.564020 6.195191 5.892429 0.000000 2.193786 3.466980 2.781974 4.216317 4.994689 4.676600 3.945471 1.093713 2.669401 5.167537 3.430684 6.497462 2.151379 5.464536 4.009261 5.098264 5.620910 0.000000 2.766309 4.197340 2.189828 3.463010 4.696030 4.943812 5.181951 2.656696 1.094073 3.908340 5.083783 6.032614 4.000911 6.643385 2.149404 3.427861 6.024796 1.972029 0.000000 4.700440 4.949666 3.468995 2.184586 2.731152 4.108005 6.368065 5.980601 3.909035 1.094514 7.320707 2.571736 7.159691 7.076808 3.429944 2.158906 4.805420 6.214008 5.002788 0.000000 3.946292 3.448554 5.412446 6.239606 5.914200 4.670960 2.164331 3.435256 6.306031 7.647273 1.096509 7.189851 2.183108 2.722561 7.680954 8.276426 4.819679 4.325580 6.091806 8.372794 0.000000 4.941831 4.532086 4.269493 2.907490 2.184759 3.259681 5.716841 6.349749 5.266769 2.953207 6.937641 1.107030 7.210563 5.964674 5.281474 4.278484 3.473196 6.921592 6.286363 2.372099 7.854567 0.000000 4.911176 4.058167 4.681158 3.498704 2.168813 2.612837 4.964396 6.302289 5.939301 4.053130 6.322003 1.102771 6.894452 4.850943 6.263330 5.452882 2.320513 7.078655 6.861241 3.662864 7.108215 1.784842 0.000000 4.941836 4.532058 4.269527 2.907529 2.184758 3.259646 5.716796 6.349754 5.266826 2.953280 6.937609 1.107032 7.210553 5.964601 5.281551 4.278568 3.473147 6.921615 6.286417 2.372176 7.854524 1.779267 1.784843 0.000000 3.451122 3.932533 4.699827 5.957721 6.232601 5.377853 3.446064 2.165890 5.040234 7.176281 2.183689 7.719122 1.095691 4.713891 6.424876 7.382521 5.985331 2.473586 4.445080 8.122079 2.507116 8.275049 7.990114 8.275044 0.000000 4.670466 3.489976 5.971850 6.285899 5.441827 4.056012 2.168643 4.858235 7.201402 7.699194 2.612511 6.341416 4.033609 1.103072 8.437004 8.659126 3.656454 5.924167 7.325442 8.156010 2.334971 7.055433 5.919468 7.055327 4.701154 0.000000 4.271862 2.911438 5.310628 5.306188 4.267421 2.961403 2.186914 4.897051 6.656402 6.644587 3.271688 4.974165 4.506158 1.106803 7.739398 7.737151 2.370296 5.973621 7.000694 6.959844 3.495434 5.830673 4.484872 5.552310 5.397919 1.784335 0.000000 4.271919 2.911524 5.310728 5.306342 4.267605 2.961575 2.186907 4.897044 6.656482 6.644755 3.271596 4.974375 4.506087 1.106807 7.739503 7.737296 2.370490 5.973610 7.000738 6.960037 3.495294 5.552593 4.485070 5.830828 5.397818 1.784338 1.780472 0.000000 4.698041 5.952525 3.460434 3.944561 5.402020 6.197760 7.196269 5.031299 2.166672 3.432052 7.370511 6.308266 6.416189 8.529297 1.095696 2.187667 7.272984 4.440580 2.468597 4.334561 8.426254 6.301121 7.344235 6.301205 6.913121 9.362594 8.741291 8.741383 0.000000 5.426772 6.247946 3.960356 3.461442 4.682390 5.893461 7.672338 6.315519 3.437593 2.169693 8.275515 4.988352 7.685994 8.715419 2.188515 1.095656 6.811892 6.106992 4.328053 2.489434 9.371979 4.765008 6.091103 4.765098 8.439271 9.714782 8.737150 8.737305 2.521558 0.000000 C16H14 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 0 192.17119999999994 AuxInfo=1/0/N:14,12,16,15,13,11,10,9,8,6,7,5,4,3,1,2/CRV: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/rA:30C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s2s5;s2;s1;s3;s4;s7;s5;s8s11;s7;s9;s10s15;s6;s8;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9267168 0.4350674 0.2971823 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= 7750 NPrTT= 39718 LenC2= 7215 LenP2D= 24466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.29D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -617.045071688820 -617.142687125254 -0.097615436435 -617.279417346140 -0.136730220885 -617.274695100302 0.004722245837 -617.284796266665 -0.010101166363 -617.285216696396 -0.000420429731 -617.285229592212 -0.000012895816 -617.285233122788 -0.000003530575 -617.285342590968 -0.000109468180 -617.285342642753 -0.000000051785 -617.285342785819 -0.000000143066 -617.285342892209 -0.000000106390 -617.285342900897 -0.000000008687 -617.285342901211 -0.000000000314 -617.285342901232 -0.000000000021 -617.285342901247 -0.000000000015 -617.285342901 16 6.139651782605e+02 -3.400482260141e+03 1.184937071667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208671. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.87D-15 1.08D-09 XBig12= 8.30D+02 2.00D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.87D-15 1.08D-09 XBig12= 1.24D+02 1.69D+00. 90 vectors produced by pass 2 Test12= 7.87D-15 1.08D-09 XBig12= 9.57D-01 9.77D-02. 90 vectors produced by pass 3 Test12= 7.87D-15 1.08D-09 XBig12= 4.18D-04 1.60D-03. 65 vectors produced by pass 4 Test12= 7.87D-15 1.08D-09 XBig12= 3.85D-08 2.24D-05. 10 vectors produced by pass 5 Test12= 7.87D-15 1.08D-09 XBig12= 4.32D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.08D-09 XBig12= 4.95D-15 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 437 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.876 -3.176 197.214 0.007 0.001 75.503 565.076 -13.637 417.098 0.017 0.002 118.433 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1818.300S Tue May 2 02:39:28 2017 -9.91595 -9.91422 -9.91332 -9.91312 -9.91296 -9.91058 -9.90505 -9.90475 -9.90331 -9.90280 -9.90166 -9.89945 -9.89896 -9.89792 -9.89269 -9.89170 -0.79950 -0.76917 -0.73780 -0.71099 -0.69251 -0.66309 -0.65983 -0.62741 -0.60683 -0.56523 -0.55635 -0.53395 -0.50974 -0.47434 -0.46481 -0.43892 -0.42455 -0.41515 -0.39323 -0.38538 -0.37944 -0.37224 -0.37065 -0.36664 -0.35901 -0.34314 -0.34049 -0.33915 -0.33313 -0.31582 -0.30923 -0.30885 -0.28553 -0.27705 -0.26969 -0.24725 -0.22966 -0.19884 -0.18637 -0.06671 -0.05973 -0.02580 0.00159 0.03650 0.08887 0.09064 0.09080 0.09624 0.11032 0.11483 0.12802 0.13523 0.14237 0.14524 0.15248 0.15659 0.15816 0.16163 0.16393 0.18097 0.18311 0.19549 0.21038 0.21244 0.22211 0.23479 0.24171 0.24273 0.24690 0.25766 0.27196 0.27479 0.27524 0.27849 0.29774 0.29882 0.30242 0.30635 0.32341 0.32764 0.33248 0.34268 0.34586 0.35353 0.35907 0.36774 0.37468 0.38094 0.38490 0.38561 0.38806 0.39945 0.40668 0.40820 0.41188 0.42019 0.42243 0.42739 0.44522 0.45223 0.45929 0.46476 0.46483 0.50236 0.50548 0.50703 0.51372 0.54710 0.57286 0.57288 0.58817 0.59640 0.60942 0.61861 0.62358 0.62843 0.65277 0.66963 0.68240 0.69598 0.73044 0.74072 0.81274 0.83006 0.85489 0.87597 0.89233 0.93011 0.93548 0.95218 0.97538 0.98301 0.99188 1.01061 1.02157 1.02881 1.06591 1.06944 1.08540 1.08848 1.10236 1.13561 1.16338 1.18244 1.19024 1.20690 1.21142 1.23999 1.26093 1.28079 1.33508 1.37801 1.40134 1.42739 1.44244 1.51201 22.26860 22.46559 22.51596 22.57458 22.59790 22.61451 22.63074 22.63830 22.65577 22.68757 22.70741 22.72191 22.76501 22.78355 22.80462 22.82500 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 H H H H H H H H H H H H H H 0.241544 0.252081 0.183160 0.268150 0.364539 -0.753804 0.297161 -0.399161 -0.374979 -0.393420 -0.458216 -0.864901 -0.259939 -0.834439 -0.264571 -0.266201 0.245979 0.223911 0.223198 0.248112 0.232190 0.231356 0.244303 0.231357 0.225010 0.238333 0.232504 0.232506 0.227275 0.226962 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 C C C C C C C C C C C C C C C C 0.241544 0.252081 0.183160 0.268150 0.364539 -0.507825 0.297161 -0.175250 -0.151781 -0.145308 -0.226026 -0.157885 -0.034930 -0.131095 -0.037296 -0.039239 0.00000 4.42644846e-03 2.84257102e-01 1.45642080e-05 2.71875573e+02 -3.17599444e+00 1.97214456e+02 7.31881401e-03 9.04612301e-04 7.55025048e+01 -6.6056 -0.0011 -0.0003 0.0008 9.3735 11.4423 64.8667 97.3506 142.7672 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 64.8449 97.3499 142.7664 183.0938 193.6838 214.0713 216.5764 247.2122 275.0481 325.8067 326.7692 415.0870 416.1645 436.4093 479.3915 501.9976 535.4758 538.0238 558.6781 578.3689 615.6329 619.4918 691.3151 746.4396 759.6895 764.5233 771.4109 830.3363 847.2112 872.2426 888.5287 897.7571 914.4699 956.3064 975.2684 990.0033 994.2014 998.7430 1037.3510 1047.5858 1050.8049 1060.4805 1073.9006 1094.3404 1154.6290 1179.8222 1190.0473 1245.4696 1254.0894 1264.3174 1279.9567 1311.4108 1376.5725 1393.6180 1396.7667 1401.3583 1405.7567 1417.7447 1449.2119 1460.7589 1471.2667 1473.8252 1474.6653 1484.4218 1498.2825 1535.6913 1582.9790 1610.2344 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