Gaussian 09 GINC-KIMIK2026 CBGUSER 000021476 EM64L-G09RevD.01 26-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 120.107 0 1 AuxInfo=1/0/N:10,7,8,9,4,5,6,1,2,3/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s2;s3;s9;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19005.inp" -scrdir="/scratch/" chk=000021476.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 000021476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 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 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 (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 1 1 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 4 5 7 4 6 8 5 6 9 11 12 13 14 15 16 17 18 19 10 20 21 22 1.3949 1.3948 1.4915 1.3947 1.3949 1.4914 1.3948 1.3949 1.4546 1.0876 1.0876 1.0882 1.0953 1.0946 1.0954 1.0954 1.0953 1.0945 1.349 1.0879 1.0853 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 4 4 6 5 5 6 1 1 2 1 1 3 2 2 3 1 1 1 14 14 15 2 2 2 17 17 18 3 3 10 9 9 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 5 7 7 6 8 8 6 9 9 2 11 11 3 12 12 3 13 13 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 21 22 22 120.0089 119.9839 120.0072 120.0034 119.9841 120.0125 120.0063 120.0129 119.9808 119.9956 120.0186 119.9854 119.9908 118.803 121.1988 119.995 119.7067 120.2982 111.2914 110.0681 111.0408 108.6072 106.9634 108.7673 111.1831 111.1408 110.0632 106.9659 108.6766 108.7092 126.3343 116.0124 117.6327 119.8229 122.7574 117.4144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 4 4 7 7 4 4 4 5 5 5 6 6 8 8 4 4 8 8 4 4 4 6 6 6 6 6 9 9 5 5 9 9 5 5 6 6 3 3 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 4 4 4 4 5 5 5 5 7 7 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 2 11 2 11 3 12 3 12 14 15 16 14 15 16 1 11 1 11 3 13 3 13 17 18 19 17 18 19 1 12 1 12 2 13 2 13 10 20 10 20 21 22 21 22 -0.0003 179.7691 179.998 -0.2326 -0.0047 -179.0275 179.9969 0.9742 -27.1407 93.3205 -146.1806 152.8576 -86.6811 33.8177 0.0098 -179.7597 -179.985 0.2455 -0.0142 179.9622 179.9806 -0.043 29.8831 148.9208 -90.5914 -150.1117 -31.074 89.4138 0.0003 178.9991 179.9921 -1.009 0.0092 -179.967 -179.9827 0.0411 -31.0895 150.6102 148.9023 -29.3979 -179.2082 -0.0701 -0.9325 178.2057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3448 LenP2D= 12285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 7.20D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00196 0.00620 0.01450 0.01701 0.01863 0.01959 0.02029 0.02120 0.02159 0.02179 0.02256 0.02537 0.02816 0.03648 0.04849 0.06845 0.07077 0.07283 0.12916 0.14947 0.15683 0.15900 0.15928 0.15997 0.16001 0.16005 0.16061 0.16142 0.16200 0.16777 0.22063 0.22878 0.23221 0.23676 0.24022 0.25014 0.26133 0.33012 0.33739 0.34156 0.34198 0.34212 0.34278 0.34388 0.34680 0.35030 0.35085 0.35297 0.35377 0.35432 0.36040 0.39058 0.41921 0.42412 0.44851 0.46611 0.48694 0.49614 0.56848 RFO step: Lambda=-8.24231294D-09. 1 2 3 0.00881956 0.00011199 0.00000001 0.00010815 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.68652 2.66650 2.87236 2.67351 2.67667 2.87192 2.69043 2.68360 2.79562 2.07552 2.07186 2.07585 2.09040 2.09121 2.08537 2.08658 2.08723 2.09295 2.57386 2.07992 2.06905 2.07155 2.07349 2.09708 2.11262 2.06557 2.11050 2.10699 2.06638 2.14843 2.06836 2.12115 2.07996 2.08208 2.11594 2.07727 2.08997 2.12382 2.08266 2.07671 1.94238 1.94159 1.94681 1.86846 1.88149 1.87966 1.94647 1.94603 1.93800 1.88550 1.87281 1.87154 2.22718 2.00182 2.05419 2.11198 2.14049 2.03071 0.00402 -3.13631 -3.13875 0.00410 -0.00028 3.13707 -3.14068 -0.00334 -0.98533 1.09666 -3.08737 2.15506 -2.04614 0.05302 -0.00747 3.13286 3.11738 -0.02547 0.00737 -3.13312 -3.11751 0.02518 0.47713 2.58659 -1.61069 -2.68160 -0.57215 1.51377 0.00017 -3.13714 3.13779 0.00048 -0.00380 3.13669 3.14157 -0.00112 0.00915 -3.13374 -3.13642 0.00388 3.14090 0.00006 0.00063 -3.14021 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 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 0.00001 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 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00017 0.00019 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00023 -0.00028 0.00000 -0.00004 0.00045 -0.00037 -0.00003 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00040 0.00060 0.00157 0.00177 -0.00061 -0.00066 -0.00178 -0.00183 0.02436 0.02429 0.02363 0.02556 0.02548 0.02482 -0.00007 -0.00026 0.00022 0.00003 -0.00007 0.00014 -0.00036 -0.00016 0.00188 0.00188 0.00194 0.00218 0.00218 0.00224 0.00047 0.00052 0.00024 0.00029 -0.00012 -0.00033 0.00010 -0.00011 0.00114 0.00098 0.00091 0.00074 -0.00007 0.00002 0.00009 0.00018 -0.00004 0.00005 -0.00008 0.00005 -0.00001 -0.00001 -0.00004 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00007 0.00011 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00021 -0.00019 0.00003 0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00003 0.00004 -0.00007 -0.00001 0.00000 0.00001 0.00030 0.00007 -0.00004 0.00030 -0.00032 -0.00033 -0.00001 -0.00006 0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00031 0.00024 -0.00008 0.00010 0.00003 -0.00013 -0.00021 0.00127 0.00190 0.00150 0.00152 0.00214 0.00174 -0.00007 0.00025 -0.00019 0.00013 0.00003 -0.00008 0.00015 0.00004 -0.00033 -0.00035 -0.00037 -0.00045 -0.00047 -0.00049 -0.00014 -0.00006 0.00007 0.00015 0.00007 0.00019 -0.00013 -0.00002 0.00003 0.00003 0.00025 0.00024 0.00000 -0.00002 0.00001 -0.00002 -0.00005 0.00005 -0.00007 0.00005 -0.00002 -0.00001 -0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00020 0.00012 0.00009 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00018 -0.00017 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00003 0.00003 -0.00006 -0.00001 0.00001 0.00001 0.00053 -0.00020 -0.00004 0.00026 0.00013 -0.00070 -0.00003 -0.00004 0.00003 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00041 0.00028 0.00181 0.00169 -0.00050 -0.00063 -0.00192 -0.00205 0.02564 0.02618 0.02513 0.02707 0.02762 0.02656 -0.00014 -0.00002 0.00003 0.00016 -0.00004 0.00005 -0.00021 -0.00012 0.00155 0.00153 0.00157 0.00173 0.00171 0.00175 0.00033 0.00046 0.00031 0.00044 -0.00005 -0.00014 -0.00003 -0.00013 0.00117 0.00101 0.00115 0.00099 -0.00007 -0.00001 0.00010 0.00016 2.68647 2.66656 2.87229 2.67356 2.67665 2.87191 2.69039 2.68359 2.79566 2.07552 2.07186 2.07585 2.09020 2.09132 2.08546 2.08660 2.08722 2.09295 2.57388 2.07992 2.06905 2.07155 2.07347 2.09726 2.11245 2.06560 2.11047 2.10699 2.06638 2.14842 2.06838 2.12113 2.07999 2.08207 2.11597 2.07730 2.08990 2.12380 2.08267 2.07671 1.94291 1.94138 1.94677 1.86872 1.88162 1.87896 1.94644 1.94599 1.93804 1.88553 1.87280 1.87157 2.22718 2.00183 2.05417 2.11196 2.14049 2.03073 0.00443 -3.13603 -3.13694 0.00579 -0.00078 3.13644 3.14059 -0.00538 -0.95969 1.12284 -3.06224 2.18213 -2.01852 0.07958 -0.00761 3.13284 3.11741 -0.02532 0.00733 -3.13307 -3.11773 0.02506 0.47869 2.58812 -1.60911 -2.67987 -0.57043 1.51552 0.00050 -3.13669 3.13810 0.00092 -0.00385 3.13655 3.14154 -0.00124 0.01032 -3.13273 -3.13527 0.00487 3.14083 0.00005 0.00073 -3.14005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.047639 0.008820 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -3.088966e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 4 5 7 4 6 8 5 6 9 11 12 13 14 15 16 17 18 19 10 20 21 22 1.4216 1.4111 1.52 1.4148 1.4164 1.5198 1.4237 1.4201 1.4794 1.0983 1.0964 1.0985 1.1062 1.1066 1.1035 1.1042 1.1045 1.1075 1.362 1.1006 1.0949 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 4 4 5 4 4 6 5 5 6 1 1 2 1 1 3 2 2 3 1 1 1 14 14 15 2 2 2 17 17 18 3 3 10 9 9 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 5 7 7 6 8 8 6 9 9 2 11 11 3 12 12 3 13 13 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 21 22 22 118.8021 120.1537 121.0441 118.3485 120.9225 120.7219 118.3951 123.0962 118.5083 121.5327 119.1728 119.2945 121.2345 119.0187 119.7464 121.6857 119.3278 118.9864 111.29 111.2447 111.5442 107.0549 107.8014 107.6963 111.5247 111.4996 111.0393 108.0313 107.3042 107.2313 127.6078 114.6959 117.6962 121.0078 122.6411 116.3511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 5 5 7 7 4 4 7 7 4 4 4 5 5 5 6 6 8 8 4 4 8 8 4 4 4 6 6 6 6 6 9 9 5 5 9 9 5 5 6 6 3 3 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 4 4 4 4 5 5 5 5 7 7 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 2 11 2 11 3 12 3 12 14 15 16 14 15 16 1 11 1 11 3 13 3 13 17 18 19 17 18 19 1 12 1 12 2 13 2 13 10 20 10 20 21 22 21 0.2305 -179.6973 -179.837 0.2352 -0.0159 179.7407 180.0522 -0.1912 -56.4554 62.8338 -176.8932 123.4756 -117.2352 3.0378 -0.4281 179.4996 178.6127 -1.4596 0.4224 -179.5146 -178.6204 1.4426 27.3377 148.2004 -92.2855 -153.6443 -32.7816 86.7326 0.0097 -179.7451 179.7823 0.0275 -0.218 179.7193 179.9988 -0.0639 0.5242 -179.5499 -179.7035 0.2225 179.9603 0.0034 0.0363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,7,8,9,4,5,6,1,2,3/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s2;s3;s9;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415833 0.000000 2.415741 2.415968 0.000000 1.394920 1.394705 2.789651 0.000000 1.394810 2.789771 1.394777 2.416085 0.000000 2.789580 1.394872 1.394917 2.415886 2.416023 0.000000 1.491505 3.781637 3.781778 2.499982 2.500180 4.281085 0.000000 3.781586 1.491405 3.781940 2.499713 4.281176 2.500212 4.998751 0.000000 3.746831 3.746766 1.454553 4.244204 2.467933 2.467655 4.967512 4.967256 0.000000 4.391088 4.876108 2.502162 5.159378 3.017130 3.687471 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17437 0.81396 0.76127 0.33516 0.93396 0.91522 0.75202 -0.24674 -0.13201 0.20377 1.17437 0.81398 0.76101 0.33603 0.92399 0.92425 0.75376 -0.19107 -0.18649 0.20169 1.17433 0.81390 0.76353 0.35800 0.92529 0.93709 0.76933 -0.12621 -0.30032 0.19710 1.17432 0.81394 0.74888 0.55336 0.93381 0.92437 0.78779 0.25974 0.15270 0.25269 1.17431 0.81390 0.74733 0.57086 0.93090 0.93037 0.78701 0.19660 0.19443 0.24917 1.17431 0.81394 0.74713 0.56899 0.92495 0.93509 0.78850 0.15099 0.24333 0.25450 1.17415 0.81428 0.72544 0.71767 0.93488 0.89096 0.93044 0.24052 0.16052 0.23267 1.17415 0.81429 0.72559 0.71681 0.91363 0.91264 0.93008 0.20066 0.19935 0.23229 1.17441 0.81402 0.76227 0.46855 0.92267 0.90167 0.79234 0.01773 0.15334 0.21004 1.17441 0.81422 0.75505 0.58219 0.93852 0.88979 0.79784 0.17269 0.20722 0.25357 0.52096 0.23261 0.52003 0.22817 0.52008 0.23253 0.51446 0.26214 0.51213 0.25112 0.51402 0.26174 0.51427 0.26184 0.51422 0.26104 0.51213 0.25168 0.52157 0.26089 0.51756 0.26642 0.51853 0.25358 0.6688 0.0592 -0.1059 0.6797 -55.4297 -54.2377 -64.0789 0.0459 0.2030 1.3876 2.4857 3.6777 -6.1634 0.0459 0.2030 1.3876 -4.3443 -4.2719 -2.8990 -2.1817 -1.9750 1.6373 2.1060 -0.0103 -1.3389 -4.1998 -1259.8626 -859.0461 -95.2301 23.4945 3.1263 7.7249 -1.2288 -1.1860 -2.3646 -360.1253 -253.1487 -160.4988 15.2372 1.5300 -0.3457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,7,8,9,4,5,6,1,2,3/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s2;s3;s9;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.475148 0.000000 2.470117 2.477107 0.000000 1.421644 1.414759 2.834380 0.000000 1.411054 2.841537 1.423717 2.438255 0.000000 2.831056 1.416431 1.420101 2.431228 2.442663 0.000000 1.519990 3.860988 3.866784 2.549973 2.552169 4.350977 0.000000 3.868552 1.519752 3.867817 2.553615 4.361110 2.552519 5.101413 0.000000 3.842261 3.809788 1.479380 4.312876 2.552591 2.492123 5.104576 5.041615 0.000000 4.498817 5.016875 2.550091 5.280431 3.090090 3.787452 5.491084 6.336203 1.362030 0.000000 2.179356 2.174500 3.932687 1.098320 3.431192 3.427630 2.743646 2.755079 5.411128 6.362327 0.000000 2.166577 3.937896 2.185858 3.430065 1.096381 3.439573 2.748316 5.457461 2.790356 2.807499 4.333033 0.000000 3.929531 2.176504 2.176073 3.427743 3.436990 1.098491 5.449459 2.753201 2.680060 4.041623 4.336304 4.346672 0.000000 2.180601 4.198631 4.528017 2.849632 3.304143 4.858763 1.106191 5.281672 5.801487 6.233603 2.759119 3.548563 5.936095 0.000000 2.180358 4.226306 4.502084 2.891521 3.268339 4.859823 1.106619 5.317611 5.761876 6.175067 2.838011 3.490804 5.938633 1.779412 0.000000 2.181756 4.655317 4.081326 3.471403 2.659832 4.872686 1.103530 6.009116 5.085924 5.192511 3.815457 2.392262 5.950974 1.785448 1.784600 0.000000 4.116040 2.181792 4.632428 2.710306 4.880868 3.434191 5.118317 1.104172 5.906297 7.153075 2.492218 5.956427 3.760861 5.087788 5.295506 6.116960 0.000000 4.618858 2.181738 4.127007 3.417591 4.881407 2.729000 5.942421 1.104514 5.076927 6.419687 3.734489 5.959311 2.529259 6.091040 6.276229 6.780860 1.787219 0.000000 4.376070 2.178267 4.346630 3.103926 4.858199 3.063089 5.559478 1.107540 5.453859 6.741622 3.224781 5.933061 3.154202 5.865815 5.581294 6.474105 1.781388 1.780827 0.000000 4.651949 4.044478 2.181875 4.851417 3.491140 2.628747 6.020458 5.021321 1.100647 2.111890 5.927842 3.866406 2.342368 6.672987 6.642939 6.104101 5.975760 4.846708 5.381542 0.000000 5.589297 5.944687 3.529348 6.321860 4.182497 4.632324 6.578017 7.176871 2.142522 1.094895 7.412062 3.870871 4.683066 7.313654 7.253475 6.238013 8.044989 7.149644 7.550461 2.437901 0.000000 4.238914 5.298329 2.866922 5.267819 2.868435 4.258388 4.963481 6.731221 2.160435 1.096218 6.294560 2.217939 4.740540 5.725774 5.654882 4.480043 7.448217 6.957126 7.157783 3.110715 1.861718 0.000000 1.7031184 1.0678634 0.6618379 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3435 LenP2D= 12212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 7.12D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -387.479975766214 -387.568482069887 -0.088506303673 -387.699065312056 -0.130583242169 -387.698382298181 0.000683013875 -387.699675940343 -0.001293642162 -387.699725142080 -0.000049201737 -387.699728272779 -0.000003130699 -387.699759709922 -0.000031437142 -387.699759607852 0.000000102069 -387.699759861899 -0.000000254047 -387.699759897057 -0.000000035158 -387.699759899853 -0.000000002796 -387.699759899933 -0.000000000080 -387.699759899959 -0.000000000026 -387.699759900 14 3.862359392201e+02 -1.861029137476e+03 6.062916289015e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31102613. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.63122955e-01 2.33032677e-02 -4.16555895e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001712780 0.010962711 0.002813955 0.007251541 -0.009556007 0.002556683 -0.014942310 0.000176742 -0.002223415 0.003342792 0.000433647 -0.000098458 0.002869190 0.009289671 0.001159085 0.002158291 -0.006122187 -0.003040281 0.002116265 0.007610178 0.003384519 0.005349632 -0.005796158 0.004041631 -0.006139162 -0.007064004 -0.000330728 -0.006929282 0.000550078 -0.001165807 0.006052458 0.001504097 0.000926710 -0.005428613 0.002260474 -0.000691291 -0.002389664 -0.005482257 0.000363838 0.006051840 0.001738052 0.000618157 0.001498896 0.006251465 -0.005989391 -0.004277390 0.005115826 0.000377556 0.006292970 0.001282605 0.000762154 -0.001340913 -0.006402093 0.000406711 0.004706787 -0.004533632 -0.005841326 -0.001379267 -0.008563687 -0.002467433 -0.007425098 -0.000296953 0.000015085 0.000848256 0.006641432 0.004422046 0.014942310 0.004913192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -387.708262738165 -387.708263814465 -0.000001076300 -387.708272768965 -0.000008954500 -387.708272426731 0.000000342234 -387.708273014583 -0.000000587852 -387.708273047575 -0.000000032992 -387.708273058840 -0.000000011264 -387.708273059709 -0.000000000869 -387.708273059738 -0.000000000029 -387.708273059747 -0.000000000009 -387.708273060 10 3.855652151094e+02 -1.843864795339e+03 5.980862930078e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31100575. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -9.911703 -9.911529 -9.910735 -9.905308 -9.895944 -9.895442 -9.895360 -9.891892 -9.890084 -9.889704 -0.778897 -0.716287 -0.704768 -0.658761 -0.620378 -0.611755 -0.555233 -0.514211 -0.486362 -0.445170 -0.427142 -0.401154 -0.375117 -0.374070 -0.364423 -0.363941 -0.354351 -0.348290 -0.326945 -0.315518 -0.312625 -0.292569 -0.289157 -0.254438 -0.209335 -0.193986 -0.062478 -0.027635 0.016892 0.090347 0.094611 0.103926 0.107285 0.110912 0.126061 0.143500 0.154616 0.157933 0.164372 0.169346 0.175234 0.182526 0.188925 0.196997 0.213536 0.239037 0.245779 0.250547 0.259908 0.264624 0.276160 0.286322 0.289416 0.295382 0.318068 0.328099 0.334861 0.349620 0.360084 0.372783 0.384798 0.393575 0.399841 0.406842 0.414810 0.422645 0.431550 0.446612 0.456218 0.476326 0.499770 0.513098 0.518591 0.530589 0.580182 0.604169 0.645187 0.651856 0.668158 0.705371 0.769084 0.796166 0.840527 0.890507 0.895450 0.903847 0.962635 0.980427 0.987749 1.015561 1.059193 1.068278 1.077775 1.086745 1.112058 1.125381 1.151099 1.206446 1.243662 1.279754 1.297509 1.329018 1.361275 1.432215 22.300664 22.493772 22.556495 22.592904 22.638577 22.641878 22.684435 22.718757 22.728396 22.803411 15.956096 15.956137 15.955013 15.955624 15.953739 15.954003 15.953832 15.956252 15.956088 15.956027 1.480031 1.534113 1.495601 1.543489 1.451648 1.494591 1.453363 1.434850 1.403009 1.034092 1.175355 1.255452 1.051642 1.158025 1.062969 1.144832 1.271099 1.059583 1.202970 1.240829 0.976536 1.456064 1.416204 1.068667 1.179268 1.185516 1.303784 1.409626 1.441942 1.069494 0.978409 1.087349 1.502712 1.172918 1.193202 0.961191 1.127070 1.223295 1.142847 1.079175 0.962115 0.958462 1.151613 1.090964 0.981699 1.163907 1.225123 1.312659 1.360272 1.240391 1.231849 1.270814 1.431543 1.424179 1.436025 1.404585 1.805927 1.484055 1.350414 2.061144 2.308227 1.708233 1.494287 2.146485 1.784009 1.948636 1.843873 2.222029 2.258495 1.529541 1.544592 1.644537 2.416684 2.022492 2.571147 2.068821 2.230444 3.517084 1.934721 2.733426 2.324079 2.299639 2.216195 3.144407 3.002561 3.078798 2.966140 2.931170 2.996826 2.827249 2.777768 2.587582 2.771394 2.573054 2.924622 2.777362 2.651355 2.670101 2.580443 2.676934 2.565772 2.729247 2.740640 2.901182 57.410581 57.400822 57.415534 57.408843 57.393257 57.389623 57.402328 57.389454 57.396794 57.382865 3.855652151094D+02 PT2046.500S 2017-04-26T08:47:59.000+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 C C C C C C C C C C H H H H H H H H H H H H 0.489023 0.488486 0.487959 -0.601609 -0.594870 -0.601722 -0.821538 -0.819474 -0.217043 -0.585499 0.246438 0.251800 0.247386 0.223400 0.236748 0.224237 0.223900 0.224744 0.236187 0.217540 0.216011 0.227895 0.00000 -9.89544 -9.89536 -9.89189 -9.89008 -9.88970 -0.77890 -0.71629 -0.70477 -0.65876 -0.62038 -0.61176 -0.55523 -0.51421 -0.48636 -0.44517 -0.42714 -0.40115 -0.37512 -0.37407 -0.36442 -0.36394 -0.35435 -0.34829 -0.32694 -0.31552 -0.31263 -0.29257 -0.28916 -0.25444 -0.20933 -0.19399 -0.06248 -0.02764 0.01689 0.09035 0.09461 0.10393 0.10729 0.11091 0.12606 0.14350 0.15462 0.15793 0.16437 0.16935 0.17523 0.18253 0.18892 0.19700 0.21354 0.23904 0.24578 0.25055 0.25991 0.26462 0.27616 0.28632 0.28942 0.29538 0.31807 0.32810 0.33486 0.34962 0.36008 0.37278 0.38480 0.39357 0.39984 0.40684 0.41481 0.42264 0.43155 0.44661 0.45622 0.47633 0.49977 0.51310 0.51859 0.53059 0.58018 0.60417 0.64519 0.65186 0.66816 0.70537 0.76908 0.79617 0.84053 0.89051 0.89545 0.90385 0.96264 0.98043 0.98775 1.01556 1.05919 1.06828 1.07777 1.08675 1.11206 1.12538 1.15110 1.20645 1.24366 1.27975 1.29751 1.32902 1.36128 1.43221 22.30066 22.49377 22.55649 22.59290 22.63858 22.64188 22.68444 22.71876 22.72840 22.80341 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 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 -9.91170 -9.91153 -9.91074 -9.90531 -9.89594 -9.89544 -9.89536 -9.89189 -9.89008 -9.88970 -0.77890 -0.71629 -0.70477 -0.65876 -0.62038 -0.61176 -0.55523 -0.51421 -0.48636 -0.44517 -0.42714 -0.40115 -0.37512 -0.37407 -0.36442 -0.36394 -0.35435 -0.34829 -0.32694 -0.31552 -0.31263 -0.29257 -0.28916 -0.25444 -0.20933 -0.19399 -0.06248 -0.02764 0.01689 0.09035 0.09461 0.10393 0.10729 0.11091 0.12606 0.14350 0.15462 0.15793 0.16437 0.16935 0.17523 0.18253 0.18892 0.19700 0.21354 0.23904 0.24578 0.25055 0.25991 0.26462 0.27616 0.28632 0.28942 0.29538 0.31807 0.32810 0.33486 0.34962 0.36008 0.37278 0.38480 0.39357 0.39984 0.40684 0.41481 0.42264 0.43155 0.44661 0.45622 0.47633 0.49977 0.51310 0.51859 0.53059 0.58018 0.60417 0.64519 0.65186 0.66816 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17443 0.81401 0.75906 0.37391 0.92092 0.90067 0.74928 -0.23472 -0.13738 0.20974 1.17442 0.81402 0.75808 0.37775 0.91160 0.91061 0.75038 -0.18124 -0.18084 0.20654 1.17439 0.81394 0.76063 0.40029 0.91001 0.92157 0.76448 -0.11359 -0.34133 0.20572 1.17437 0.81398 0.74783 0.58180 0.92661 0.91287 0.77746 0.24082 0.10881 0.25652 1.17435 0.81392 0.74664 0.59153 0.92230 0.92155 0.77698 0.19507 0.19627 0.25402 1.17437 0.81395 0.74760 0.59427 0.91805 0.92516 0.77372 0.14571 0.22216 0.26406 1.17420 0.81431 0.72310 0.73409 0.93116 0.87551 0.92381 0.24690 0.16375 0.22864 1.17420 0.81432 0.72352 0.73155 0.90328 0.90285 0.92434 0.20313 0.20145 0.23386 1.17445 0.81405 0.76209 0.47775 0.91271 0.93658 0.74395 0.00420 0.12918 0.25298 1.17442 0.81424 0.75114 0.60289 0.93513 0.93156 0.74611 0.16518 0.17481 0.28298 0.51617 0.24971 0.51732 0.25504 0.51592 0.25367 0.50820 0.26350 0.50788 0.26219 0.51157 0.26479 0.51048 0.26601 0.51010 0.26534 0.50707 0.25812 0.51693 0.27112 0.51296 0.27360 0.51470 0.27312 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 C C C C C C C C C C H H H H H H H H H H H H 0.470086 0.458669 0.503884 -0.541078 -0.592640 -0.579047 -0.815459 -0.812504 -0.207949 -0.578453 0.234114 0.227639 0.230417 0.228297 0.229928 0.223644 0.223515 0.224556 0.234811 0.211941 0.213441 0.212186 0.00000 3.19258463e-01 2.33828379e-02 -3.21111464e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8115 0.0594 -0.0816 0.8177 -54.8608 -53.0327 -65.6367 -0.0509 -0.2422 0.3471 2.9826 4.8108 -7.7933 -0.0509 -0.2422 0.3471 -3.9958 -4.3946 -7.2280 -2.6686 -1.1870 -1.2928 5.6421 -0.2542 -1.4514 0.4573 -1310.2166 -885.3850 -87.2185 17.5387 10.0889 8.7394 -12.2811 7.5109 -8.9996 -364.5282 -272.7515 -170.0416 -1.1611 1.2440 1.8972 0 -387.7082731 7.329E-9 1.196E-5 2.2174729,3.576678,-5.7941509,-0.0378365,-0.1801065,0.2580431 C01 [X(C10H12)] 0.3192585 0.0233828 -0.0321111 @ -0.000036759 0.000024058 0.000005919 0.000018103 0.000018016 -0.000003090 -0.000001655 -0.000020241 0.000001052 0.000014669 -0.000023690 0.000011604 0.000022972 0.000014202 -0.000008465 -0.000016412 0.000002568 -0.000004393 0.000028894 -0.000049128 -0.000003730 -0.000001264 0.000000237 0.000000818 0.000000936 0.000003698 0.000000566 0.000002115 -0.000004787 0.000001076 -0.000002596 0.000001061 -0.000003676 -0.000001655 -0.000002430 0.000002694 0.000001956 -0.000000041 0.000001916 -0.000010699 0.000012308 -0.000005989 -0.000018078 0.000011022 -0.000002288 -0.000001100 0.000014311 0.000001805 -0.000000240 0.000000344 -0.000004040 0.000003283 0.000001377 0.000002820 -0.000002651 -0.000003491 0.000000406 0.000001259 -0.000000317 0.000001516 -0.000000327 0.000001227 0.000002398 -0.000000752 -0.000000303 0.000001084 120.107 AuxInfo=1/0/N:10,7,8,9,4,5,6,1,2,3/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s2;s3;s9;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000021476 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:10,7,8,9,4,5,6,1,2,3/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s2;s3;s9;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20126.inp" -scrdir="/scratch/" chk=000021476-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 000021476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 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 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 (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| 0.000130 0.000031 0.136042 0.036925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.034064e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 472.5050050941 124 288 124 36 36 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 22 22 22 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 0 120.107 AuxInfo=1/0/N:10,7,8,9,4,5,6,1,2,3/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s2;s3;s9;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.475148 0.000000 2.470118 2.477107 0.000000 1.421645 1.414759 2.834381 0.000000 1.411054 2.841537 1.423717 2.438255 0.000000 2.831056 1.416431 1.420100 2.431228 2.442664 0.000000 1.519989 3.860988 3.866784 2.549973 2.552169 4.350977 0.000000 3.868552 1.519753 3.867817 2.553616 4.361110 2.552519 5.101413 0.000000 3.842261 3.809787 1.479379 4.312875 2.552591 2.492122 5.104576 5.041615 0.000000 4.498817 5.016875 2.550090 5.280431 3.090090 3.787452 5.491084 6.336203 1.362031 0.000000 2.179356 2.174500 3.932687 1.098320 3.431193 3.427631 2.743645 2.755079 5.411128 6.362327 0.000000 2.166577 3.937896 2.185858 3.430066 1.096381 3.439573 2.748316 5.457461 2.790355 2.807499 4.333034 0.000000 3.929531 2.176504 2.176074 3.427743 3.436990 1.098491 5.449458 2.753200 2.680060 4.041624 4.336303 4.346672 0.000000 2.180601 4.198632 4.528017 2.849632 3.304144 4.858763 1.106191 5.281673 5.801487 6.233603 2.759120 3.548564 5.936095 0.000000 2.180358 4.226306 4.502085 2.891521 3.268339 4.859823 1.106620 5.317610 5.761876 6.175067 2.838011 3.490805 5.938633 1.779412 0.000000 2.181756 4.655317 4.081326 3.471404 2.659832 4.872686 1.103530 6.009116 5.085924 5.192511 3.815456 2.392263 5.950974 1.785448 1.784600 0.000000 4.116041 2.181793 4.632428 2.710306 4.880869 3.434192 5.118317 1.104174 5.906297 7.153076 2.492218 5.956428 3.760861 5.087789 5.295506 6.116960 0.000000 4.618858 2.181738 4.127007 3.417590 4.881407 2.729000 5.942420 1.104513 5.076926 6.419687 3.734489 5.959311 2.529259 6.091040 6.276229 6.780860 1.787219 0.000000 4.376070 2.178268 4.346631 3.103926 4.858199 3.063090 5.559478 1.107540 5.453859 6.741623 3.224782 5.933061 3.154202 5.865816 5.581294 6.474105 1.781388 1.780827 0.000000 4.651949 4.044477 2.181875 4.851417 3.491140 2.628747 6.020457 5.021321 1.100647 2.111889 5.927842 3.866405 2.342369 6.672987 6.642939 6.104101 5.975761 4.846708 5.381543 0.000000 5.589297 5.944687 3.529348 6.321860 4.182497 4.632324 6.578017 7.176871 2.142523 1.094895 7.412062 3.870871 4.683067 7.313654 7.253475 6.238014 8.044990 7.149645 7.550462 2.437901 0.000000 4.238914 5.298329 2.866922 5.267819 2.868435 4.258388 4.963481 6.731221 2.160435 1.096218 6.294560 2.217938 4.740540 5.725774 5.654882 4.480044 7.448218 6.957126 7.157783 3.110714 1.861718 0.000000 C10H12 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 0 120.107 AuxInfo=1/0/N:10,7,8,9,4,5,6,1,2,3/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s2;s3;s9;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.7031183 1.0678634 0.6618379 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= 3570 NPrTT= 18012 LenC2= 3435 LenP2D= 12212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 7.12D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -387.508211605316 -387.588066730699 -0.079855125383 -387.707354758411 -0.119288027713 -387.706097228279 0.001257530133 -387.708157616750 -0.002060388471 -387.708242606975 -0.000084990225 -387.708247309233 -0.000004702258 -387.708248468416 -0.000001159182 -387.708255903220 -0.000007434805 -387.708256002933 -0.000000099713 -387.708255988493 0.000000014440 -387.708256035717 -0.000000047223 -387.708256037487 -0.000000001771 -387.708256037555 -0.000000000068 -387.708256037560 -0.000000000005 -387.708256037565 -0.000000000004 -387.708256038 16 3.855653000848e+02 -1.843864951284e+03 5.980863900679e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31100783. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31099107. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.59D-15 1.45D-09 XBig12= 4.18D+02 1.64D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.59D-15 1.45D-09 XBig12= 7.36D+01 2.23D+00. 66 vectors produced by pass 2 Test12= 4.59D-15 1.45D-09 XBig12= 2.96D-01 5.49D-02. 66 vectors produced by pass 3 Test12= 4.59D-15 1.45D-09 XBig12= 4.92D-05 8.37D-04. 36 vectors produced by pass 4 Test12= 4.59D-15 1.45D-09 XBig12= 4.49D-09 7.60D-06. 4 vectors produced by pass 5 Test12= 4.59D-15 1.45D-09 XBig12= 4.61D-13 6.75D-08. 1 vectors produced by pass 6 Test12= 4.59D-15 1.45D-09 XBig12= 3.21D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 305 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.080 2.555 120.586 -0.143 -0.062 53.689 317.560 13.188 223.089 0.154 0.088 80.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT623.300S 2017-04-26T08:50:41.000+02:00 -9.91170 -9.91152 -9.91073 -9.90531 -9.89594 -9.89544 -9.89535 -9.89189 -9.89008 -9.88971 -0.77889 -0.71629 -0.70477 -0.65876 -0.62038 -0.61175 -0.55523 -0.51421 -0.48636 -0.44517 -0.42714 -0.40115 -0.37512 -0.37407 -0.36442 -0.36394 -0.35435 -0.34829 -0.32694 -0.31552 -0.31262 -0.29257 -0.28916 -0.25444 -0.20933 -0.19399 -0.06248 -0.02763 0.01689 0.09035 0.09461 0.10393 0.10729 0.11091 0.12607 0.14350 0.15462 0.15793 0.16437 0.16934 0.17524 0.18252 0.18892 0.19700 0.21354 0.23903 0.24579 0.25055 0.25991 0.26463 0.27617 0.28633 0.28942 0.29538 0.31808 0.32811 0.33487 0.34962 0.36008 0.37279 0.38480 0.39359 0.39984 0.40685 0.41481 0.42265 0.43156 0.44661 0.45623 0.47633 0.49977 0.51310 0.51859 0.53059 0.58018 0.60417 0.64518 0.65186 0.66815 0.70538 0.76907 0.79616 0.84054 0.89051 0.89545 0.90385 0.96264 0.98043 0.98776 1.01556 1.05920 1.06827 1.07777 1.08674 1.11207 1.12538 1.15110 1.20645 1.24366 1.27975 1.29751 1.32901 1.36127 1.43221 22.30067 22.49377 22.55650 22.59290 22.63857 22.64188 22.68444 22.71876 22.72840 22.80341 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 C C C C C C C C C C H H H H H H H H H H H H 0.470019 0.458692 0.503923 -0.541084 -0.592595 -0.579007 -0.815472 -0.812488 -0.208006 -0.578437 0.234119 0.227624 0.230405 0.228300 0.229936 0.223643 0.223510 0.224547 0.234805 0.211949 0.213441 0.212176 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.470019 0.458692 0.503923 -0.306965 -0.364971 -0.348602 -0.133594 -0.129626 0.003944 -0.152820 0.00000 -3.18591320e-01 3.46118533e-02 2.84873322e-02 1.61080465e+02 2.55501991e+00 1.20586414e+02 -1.43356345e-01 -6.21973932e-02 5.36890813e+01 -17.0560 -0.0003 0.0002 0.0007 9.9147 11.7917 13.8899 28.7077 70.2594 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 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