Gaussian 09 GINC-KIMIK2068 CBGUSER 000145648 EM64L-G09RevD.01 21-Jul-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 207.59149999999994 0 1 AuxInfo=1/0/N:9,5,6,7,15,11,13,10,4,8,12,14,3,1,2/E:(2,3,4)/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:32ClOCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s8;s1s10;s11;s2s12s13;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6318.inp" -scrdir="/scratch/" chk=000145648.chk nprocshared=4 mem=3GB #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 000145648 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 35 16 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 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 15 15 15 12 14 15 4 5 6 7 8 9 16 17 18 19 20 21 22 23 24 10 11 25 26 12 27 13 28 14 14 29 30 31 32 1.7252 1.3632 1.4258 1.5406 1.5435 1.5438 1.548 1.4802 1.3452 1.0966 1.0955 1.0963 1.0971 1.0963 1.0964 1.0962 1.0964 1.0955 1.3821 1.3822 1.0832 1.0871 1.3949 1.0875 1.3948 1.0866 1.395 1.3949 1.0867 1.0944 1.0934 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 4 4 4 5 5 6 3 3 8 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 4 4 10 4 4 25 8 8 12 8 8 13 1 1 10 11 11 14 2 2 12 2 2 2 30 30 31 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 5 6 7 6 7 7 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 10 11 11 25 26 26 12 27 27 13 28 28 10 14 14 14 29 29 12 13 13 30 31 32 31 32 32 116.9974 110.665 110.7171 112.7092 108.7222 106.9269 106.9088 118.7687 125.8097 115.4216 111.0077 112.2057 111.1545 106.8816 107.3034 108.0532 110.8626 111.8924 111.7661 106.8013 106.5696 108.6811 110.982 111.2675 111.8801 107.6264 107.8134 107.0618 119.1173 119.0334 121.8493 123.0362 121.5907 115.3731 119.0795 120.8264 120.0934 119.08 121.6682 119.2515 119.0578 120.9539 119.9882 119.9945 119.5739 120.4315 121.2606 118.7309 120.0085 111.1546 108.2395 110.2596 108.6023 109.9265 108.5887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 8 8 27 27 8 8 28 28 1 1 10 10 11 11 29 29 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 12 13 30 31 32 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 11 10 11 25 26 25 26 12 27 12 27 13 28 13 28 1 14 1 14 14 29 14 29 2 13 2 13 2 12 2 12 90.0006 -90.0138 -56.5578 -175.7451 65.6081 60.0023 -119.9569 -179.3726 0.6682 -59.6786 120.3623 174.2836 -66.1948 54.9279 52.4785 172.0 -66.8773 -62.6184 56.9032 178.0259 -179.7681 61.1194 -61.031 -57.9947 -177.1072 60.7425 57.1139 -61.9986 175.8511 -56.0057 -175.8263 64.4646 -177.8255 62.3539 -57.3553 65.8668 -53.9538 -173.663 -90.0013 90.0454 89.962 -89.9913 -0.0205 179.9721 -179.9808 0.0117 -179.9667 -0.2479 -0.0148 179.704 179.969 0.1472 0.0171 -179.8048 179.9977 0.0025 0.2768 -179.7184 -0.0071 -179.9144 179.8191 -0.0882 -0.0027 -179.9881 179.9924 0.007 -179.9904 -0.0047 -0.0839 179.9018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40835 LenC2= 7560 LenP2D= 24914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.92D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00243 0.00246 0.00292 0.00480 0.00563 0.01197 0.01934 0.02002 0.02158 0.02165 0.02199 0.02218 0.02255 0.02271 0.02407 0.02782 0.02892 0.03082 0.05138 0.05302 0.05348 0.05382 0.05482 0.05568 0.05579 0.05610 0.06303 0.10146 0.10749 0.12736 0.14232 0.15506 0.15706 0.15928 0.15965 0.16000 0.16000 0.16000 0.16002 0.16006 0.16012 0.16023 0.16057 0.16093 0.16183 0.16314 0.16479 0.16769 0.19050 0.22329 0.23395 0.23723 0.24483 0.24778 0.25485 0.26769 0.27664 0.27819 0.27987 0.29023 0.30335 0.32120 0.34014 0.34064 0.34084 0.34099 0.34105 0.34107 0.34155 0.34217 0.34268 0.34366 0.34460 0.34735 0.35119 0.35178 0.35203 0.35264 0.36024 0.36670 0.37739 0.42671 0.43596 0.46401 0.47997 0.49141 0.50955 0.55858 0.57023 RFO step: Lambda=-5.13805346D-08. 1 2 0.00131094 0.00000078 0.00000042 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.45278 2.65800 2.79504 2.92797 2.94584 2.92771 2.94578 2.85409 2.57100 2.09034 2.08614 2.08967 2.08936 2.08905 2.08920 2.08968 2.09038 2.08654 2.68270 2.68338 2.06772 2.07136 2.65855 2.06690 2.66445 2.06920 2.67837 2.67479 2.06863 2.08762 2.07905 2.09227 2.02629 1.91655 1.95410 1.90693 1.89323 1.89657 1.89552 2.05785 2.16199 2.06321 1.91471 1.94955 1.93880 1.88156 1.88576 1.89144 1.91150 1.94870 1.94882 1.88041 1.88030 1.89160 1.93753 1.91687 1.94698 1.88677 1.88918 1.88466 2.10719 2.11102 2.06398 2.13672 2.11097 2.03549 2.09962 2.09628 2.08693 2.11092 2.08146 2.09079 2.06372 2.09418 2.12465 2.11137 2.11902 2.05269 2.16033 2.06449 2.05557 1.94465 1.83483 1.92457 1.91694 1.92110 1.92013 1.27042 -1.95328 -1.06640 3.14125 1.07230 1.05641 -2.10295 -3.12263 0.00119 -1.02211 2.10171 3.14067 -1.05722 1.05692 1.00008 3.08539 -1.08366 -1.05765 1.02766 -3.14139 3.13516 1.05394 -1.06686 -1.03038 -3.11160 1.05078 1.02801 -1.05321 3.10917 -1.06940 3.12819 1.03921 3.12291 1.03731 -1.05166 1.06663 -1.01896 -3.10794 -1.52933 1.66097 1.62900 -1.46388 0.00835 -3.13782 3.13213 -0.01405 -3.10603 0.00660 -0.01186 3.10078 3.11396 -0.02322 0.01990 -3.11728 3.09503 -0.00810 -0.01776 -3.12089 -0.00817 -3.13401 3.12899 0.00315 -0.02281 -3.08269 3.07965 0.01977 -3.07608 -0.01161 0.05035 3.11481 -0.00010 0.00002 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0.00169 0.00160 0.00224 0.00215 0.00021 0.00022 -0.00038 -0.00037 -0.00011 -0.00029 -0.00003 -0.00021 0.00012 0.00006 0.00003 -0.00003 -0.00012 -0.00002 0.00006 0.00016 0.00002 -0.00003 0.00008 0.00003 0.00012 0.00017 0.00002 0.00007 -0.00001 -0.00007 0.00003 -0.00002 3.45233 2.65802 2.79534 2.92786 2.94583 2.92777 2.94580 2.85420 2.57099 2.09035 2.08615 2.08969 2.08936 2.08906 2.08922 2.08969 2.09038 2.08656 2.68268 2.68336 2.06773 2.07137 2.65859 2.06691 2.66450 2.06921 2.67849 2.67473 2.06864 2.08761 2.07905 2.09224 2.02616 1.91671 1.95408 1.90680 1.89322 1.89656 1.89552 2.05782 2.16204 2.06318 1.91467 1.94958 1.93887 1.88153 1.88571 1.89144 1.91148 1.94866 1.94882 1.88045 1.88031 1.89159 1.93754 1.91688 1.94695 1.88679 1.88910 1.88472 2.10735 2.11087 2.06398 2.13678 2.11099 2.03541 2.09970 2.09630 2.08681 2.11091 2.08154 2.09073 2.06383 2.09421 2.12451 2.11137 2.11898 2.05274 2.16020 2.06455 2.05564 1.94453 1.83470 1.92449 1.91704 1.92122 1.92022 1.27085 -1.95290 -1.06737 3.14029 1.07134 1.05650 -2.10345 -3.12246 0.00078 -1.02204 2.10120 3.14044 -1.05748 1.05673 0.99978 3.08505 -1.08392 -1.05793 1.02733 3.14154 3.13469 1.05345 -1.06733 -1.03067 -3.11191 1.05050 1.02771 -1.05353 3.10888 -1.06953 3.12802 1.03897 3.12266 1.03702 -1.05202 1.06640 -1.01924 -3.10828 -1.52764 1.66257 1.63125 -1.46173 0.00857 -3.13761 3.13175 -0.01442 -3.10614 0.00631 -0.01188 3.10057 3.11409 -0.02315 0.01993 -3.11731 3.09491 -0.00812 -0.01770 -3.12073 -0.00815 -3.13404 3.12907 0.00317 -0.02269 -3.08252 3.07967 0.01984 -3.07609 -0.01168 0.05038 3.11479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000013 0.004789 0.001311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.878073e-08 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 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 15 15 15 12 14 15 4 5 6 7 8 9 16 17 18 19 20 21 22 23 24 10 11 25 26 12 27 13 28 14 14 29 30 31 32 1.8271 1.4066 1.4791 1.5494 1.5589 1.5493 1.5588 1.5103 1.3605 1.1062 1.1039 1.1058 1.1056 1.1055 1.1056 1.1058 1.1062 1.1042 1.4196 1.42 1.0942 1.0961 1.4068 1.0938 1.41 1.095 1.4173 1.4154 1.0947 1.1047 1.1002 1.1072 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 4 4 4 5 5 6 3 3 8 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 4 4 10 4 4 25 8 8 12 8 8 13 1 1 10 11 11 14 2 2 12 2 2 2 30 30 31 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 5 6 7 6 7 7 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 10 11 11 25 26 26 12 27 27 13 28 28 10 14 14 14 29 29 12 13 13 30 31 32 31 32 32 116.098 109.81 111.9614 109.259 108.4742 108.6652 108.6055 117.9064 123.8726 118.2134 109.7046 111.701 111.0848 107.8052 108.0461 108.3713 109.5206 111.6521 111.6591 107.7394 107.7331 108.3808 111.0122 109.8285 111.5538 108.104 108.242 107.9831 120.7333 120.9526 118.2572 122.425 120.9498 116.6247 120.2993 120.108 119.5721 120.9471 119.2589 119.7935 118.2425 119.9875 121.7333 120.9725 121.4109 117.6107 123.7778 118.2867 117.7757 111.4204 105.1278 110.2696 109.8324 110.0707 110.0153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 15 15 14 14 14 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 8 8 27 27 8 8 28 28 1 1 10 10 11 11 29 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 12 13 30 31 32 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 11 10 11 25 26 25 26 12 27 12 27 13 28 13 28 1 14 1 14 14 29 14 29 2 13 2 13 2 12 2 72.7899 -111.9145 -61.0999 179.9804 61.4383 60.5277 -120.4902 -178.9137 0.0683 -58.5628 120.4193 179.9469 -60.574 60.5571 57.3005 176.7796 -62.0893 -60.5987 58.8804 180.0115 179.6316 60.3864 -61.1266 -59.0365 -178.2817 60.2053 58.9007 -60.3445 178.1426 -61.2722 179.2318 59.5424 178.9295 59.4336 -60.2559 61.1136 -58.3824 -178.0718 -87.624 95.1665 93.3351 -83.8744 0.4787 -179.7841 179.4579 -0.8049 -177.9623 0.3784 -0.6792 177.6615 178.417 -1.3302 1.1401 -178.607 177.3319 -0.464 -1.0177 -178.8136 -0.4679 -179.5656 179.2779 0.1802 -1.3072 -176.6252 176.451 1.133 -176.2464 -0.6652 2.8846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.59149999999994 AuxInfo=1/0/N:9,5,6,7,15,11,13,10,4,8,12,14,3,1,2/E:(2,3,4)/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:32ClOCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s8;s1s10;s11;s2s12s13;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.006167 0.000000 5.957291 6.491038 0.000000 5.158353 5.607068 1.540609 0.000000 5.432257 6.490274 1.543527 2.536600 0.000000 7.283565 7.958488 1.543760 2.537590 2.509055 0.000000 6.587746 6.513981 1.547978 2.571198 2.483956 2.483852 0.000000 3.976575 4.126861 2.599935 1.480243 3.118149 3.917978 3.158781 0.000000 5.786042 6.302299 2.570652 1.345218 3.619401 2.895438 3.655325 2.389628 0.000000 2.694405 3.670263 3.414447 2.468299 3.332033 4.726885 4.170172 1.382140 3.222811 0.000000 4.514908 3.650269 3.413731 2.467317 4.140536 4.717678 3.381143 1.382232 3.221983 2.416009 0.000000 1.725195 2.403680 4.656025 3.747284 4.482367 6.052062 5.142841 2.393796 4.466038 1.394937 2.789859 0.000000 4.012791 2.373224 4.655337 3.746489 5.111975 6.044704 4.526434 2.393727 4.465306 2.789824 1.394758 2.416223 0.000000 2.719896 1.363165 5.165658 4.244161 5.254077 6.612362 5.291147 2.763918 4.971994 2.415975 2.415881 1.394957 1.394938 0.000000 3.568000 1.425844 6.996963 6.382217 6.812443 8.525881 6.823527 4.940284 7.269586 4.473406 4.449332 3.242295 3.209151 2.378213 0.000000 6.342860 7.391288 2.190549 3.494911 1.096569 2.697743 2.746991 4.156538 4.518310 4.395662 5.064027 5.475773 6.025397 6.202777 7.574095 0.000000 4.695763 5.663953 2.204739 2.860539 1.095547 3.481547 2.716838 2.890999 4.099898 2.886348 3.789550 3.792982 4.518386 4.519739 5.850068 1.760799 0.000000 5.225291 6.738986 2.192160 2.755715 1.096259 2.817180 3.460645 3.380757 3.558316 3.292349 4.617094 4.510558 5.551809 5.507783 7.170273 1.766167 1.773806 0.000000 7.967035 8.664932 2.189302 3.497068 2.739312 1.097069 2.698592 4.765619 3.986783 5.514314 5.508226 6.795071 6.789960 7.349767 9.092987 2.467757 3.722311 3.167750 0.000000 7.891948 8.272842 2.201646 2.816557 3.483512 1.096326 2.754443 4.220583 2.861943 5.235665 4.794771 6.527409 6.179176 6.927503 8.919601 3.717191 4.355944 3.832582 1.760911 0.000000 7.261325 8.289043 2.200117 2.813991 2.774992 1.096384 3.464261 4.224006 2.851335 4.812340 5.229179 6.196581 6.525455 6.935968 8.940252 3.029561 3.819599 2.638960 1.758310 1.781569 0.000000 7.175843 6.775006 2.193899 2.805058 3.458387 2.775384 1.096222 3.440356 3.615471 4.665988 3.362972 5.603006 4.574866 5.565141 7.185944 3.767352 3.731544 4.334425 3.105900 2.594851 3.801216 0.000000 7.382177 7.409654 2.197648 3.523357 2.749677 2.680295 1.096429 4.188123 4.551548 5.078153 4.445040 6.041977 5.520320 6.232711 7.580310 2.556831 3.075062 3.771318 2.428393 3.029723 3.694345 1.769681 0.000000 5.991418 5.684565 2.204585 2.883591 2.716882 3.461891 1.095469 2.925879 4.123825 3.817659 2.929453 4.548859 3.833750 4.555447 5.858402 3.078380 2.488467 3.732363 3.693890 3.794558 4.344973 1.771016 1.762675 0.000000 6.757035 7.383794 2.857607 2.138164 3.961028 2.568478 3.988656 3.413358 1.083211 4.215496 4.214619 5.506775 5.505960 6.049463 8.330915 4.688413 4.663171 3.832802 3.639303 2.355264 2.334670 3.876762 4.717291 4.680083 0.000000 5.567390 5.982592 3.558460 2.126853 4.496562 3.981587 4.538416 2.583017 1.087092 3.248235 3.247760 4.296215 4.295751 4.733701 7.104124 5.469448 4.821135 4.354367 5.073766 3.881417 3.873093 4.422918 5.507817 4.851420 1.834203 0.000000 2.835427 4.555405 3.460105 2.683855 3.077727 4.584798 4.517384 2.152514 3.294953 1.087466 3.400862 2.156307 3.877282 3.402154 5.294975 4.115454 2.802725 2.697149 5.339176 5.236059 4.448948 5.129938 5.309584 4.330923 4.131485 3.414354 0.000000 5.601436 4.517450 3.472313 2.696496 4.507463 4.582922 3.141837 2.160583 3.308231 3.405607 1.086551 3.876341 2.146392 3.395469 5.248592 5.319437 4.318308 5.102088 5.341998 4.436837 5.234546 2.786344 4.188484 2.851048 4.145400 3.425729 4.304817 0.000000 4.878800 2.613415 5.453303 4.615464 6.014176 6.797875 5.085170 3.377983 5.274469 3.876465 2.149944 3.403842 1.086664 2.159224 3.283194 6.862892 5.415023 6.541632 7.507086 6.819626 7.368253 4.975230 6.037977 4.350270 6.272702 5.069258 4.963916 2.462016 0.000000 3.098044 2.087315 6.763616 6.293695 6.346012 8.297379 6.679518 4.917134 7.269884 4.256268 4.695741 3.075996 3.660205 2.664996 1.094356 7.046543 5.324790 6.654189 8.794536 8.815470 8.661783 7.199154 7.352769 5.715352 8.302641 7.206787 4.919442 5.577727 3.978387 0.000000 4.153222 2.050491 8.079625 7.416658 7.878720 9.604342 7.909365 5.956904 8.244070 5.432407 5.436262 4.123151 4.128399 3.281262 1.093415 8.638479 6.907960 8.197042 10.183246 9.986692 9.997202 8.245714 8.663075 6.938425 9.316240 8.000379 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6.972865 5.191181 3.461110 5.392583 3.911927 2.189774 3.408623 1.094670 2.153594 3.589842 6.991027 5.548671 6.765853 7.672427 6.989496 7.538053 5.144242 6.120469 4.376136 6.403438 5.159561 5.005020 2.524596 0.000000 2.716781 2.145121 7.195474 6.622221 6.733296 8.719686 7.167957 5.192507 7.559718 4.311911 5.042023 3.020579 3.989367 2.766584 1.104721 7.424215 5.689073 7.035372 9.229582 9.255820 9.020222 7.758405 7.805543 6.203016 8.604525 7.435940 4.883697 6.007048 4.361456 0.000000 4.119331 2.060925 8.356290 7.641493 8.142894 9.884306 8.153545 6.140304 8.472260 5.508700 5.606459 4.155546 4.283327 3.330851 1.100187 8.865513 7.137579 8.521800 10.453052 10.269593 10.262102 8.556750 8.860128 7.143077 9.554543 8.206247 6.258642 6.420785 4.218023 1.804305 0.000000 4.129281 2.132644 7.063673 6.585642 6.866786 8.608290 6.659818 5.156537 7.597675 4.741118 4.580280 3.622978 3.408563 2.752660 1.107182 7.478895 5.849885 7.417851 9.067561 9.005004 9.112740 7.100382 7.272481 5.596545 8.635771 7.538171 5.566066 5.324939 3.407734 1.812669 1.808345 0.000000 0.9988205 0.2770922 0.2548095 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 8256 NPrTT= 40835 LenC2= 7511 LenP2D= 24677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.75D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1039.58859272604 -1039.67923939902 -0.090646672971 -1039.89506916039 -0.215829761376 -1039.90006094278 -0.004991782388 -1039.93383950539 -0.033778562612 -1039.93487073574 -0.001031230346 -1039.93496255986 -0.000091824124 -1039.93498341413 -0.000020854270 -1039.93498545463 -0.000002040494 -1039.93497990249 0.000005552135 -1039.93498032461 -0.000000422124 -1039.93498022026 0.000000104355 -1039.93498040946 -0.000000189199 -1039.93498041314 -0.000000003682 -1039.93498041333 -0.000000000191 -1039.93498041334 -0.000000000005 -1039.93498041336 -0.000000000021 -1039.93498041 17 1.036615563599e+03 -4.641321119862e+03 1.465076118279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.38011978e-01 -6.04976562e-01 -7.50809570e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 8 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 1 1 1 -0.025689305 0.033917801 -0.007408838 -0.030627071 0.003121926 0.022899712 0.011386303 -0.000867008 -0.002037845 0.004372733 -0.001896296 -0.006991919 -0.002397719 0.005845211 0.000889153 0.001516527 0.002689721 -0.000083081 -0.006551415 -0.004532426 0.005303652 0.029035157 0.001294324 -0.005706767 0.011514598 0.002194318 0.009218572 -0.010243153 0.014543777 -0.002103231 -0.012079172 -0.019983115 0.001424727 0.019961348 -0.012984404 0.004415787 0.005001236 -0.011038685 0.002367755 0.005766891 -0.007135609 -0.003058298 -0.007304270 -0.002623434 -0.014462236 0.005114353 -0.001914211 -0.003738302 -0.006265067 -0.000966570 -0.000462705 0.000074207 0.006146143 0.002388788 0.001319193 -0.000822722 -0.006172894 0.000659750 -0.003728282 0.004831091 0.000618919 0.004987509 0.004027659 0.001516374 -0.005355845 0.003707287 0.004721692 0.002449371 -0.003734775 -0.006563055 -0.000753513 -0.001213302 0.008377602 0.000575253 0.001246328 -0.005114937 0.000389380 0.003487605 0.001989671 0.003477326 -0.000056084 0.005269022 -0.002210409 0.001102851 -0.006457603 -0.003034808 0.000166809 0.002511175 0.005622808 -0.007120220 -0.004851037 0.000369858 0.002869105 0.003417054 -0.007777390 -0.005996383 0.033917801 0.008882700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1039.95112516062 -1039.95117702276 -0.000051862134 -1039.95117711969 -0.000000096930 -1039.95121873178 -0.000041612096 -1039.95121895886 -0.000000227083 -1039.95121887738 0.000000081488 -1039.95121919178 -0.000000314405 -1039.95121920776 -0.000000015978 -1039.95121920835 -0.000000000589 -1039.95121920841 -0.000000000064 -1039.95121920841 0.000000000001 -1039.95121921 11 1.035588441221e+03 -4.600299646489e+03 1.445206454215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705731 -18.782917 -9.973167 -9.968359 -9.943860 -9.925152 -9.923863 -9.920545 -9.917269 -9.916111 -9.914945 -9.890746 -9.884391 -9.884297 -9.884082 -9.184649 -7.010432 -6.996778 -6.996260 -0.959091 -0.808550 -0.772292 -0.749542 -0.702546 -0.675308 -0.664187 -0.627659 -0.616519 -0.613107 -0.562799 -0.551956 -0.525226 -0.480141 -0.462016 -0.441366 -0.429999 -0.412563 -0.405365 -0.402861 -0.390802 -0.387827 -0.386236 -0.382810 -0.368348 -0.346726 -0.342165 -0.336625 -0.329736 -0.326595 -0.319709 -0.302114 -0.292657 -0.292132 -0.282460 -0.280082 -0.268036 -0.237064 -0.228024 -0.223768 -0.209792 -0.049595 -0.045599 -0.029566 -0.016663 0.046874 0.080233 0.082253 0.097807 0.110801 0.116383 0.116820 0.120891 0.126179 0.139837 0.143497 0.148252 0.153040 0.156560 0.165780 0.166181 0.167498 0.173687 0.177440 0.186540 0.191611 0.196257 0.206740 0.215310 0.220341 0.223002 0.226020 0.239368 0.241422 0.260215 0.274410 0.282036 0.292404 0.293652 0.299662 0.309032 0.317371 0.326811 0.337268 0.346761 0.350890 0.357237 0.365947 0.373287 0.384886 0.388507 0.393176 0.402717 0.406502 0.410721 0.419043 0.421127 0.439705 0.447316 0.455907 0.470314 0.492638 0.520230 0.531068 0.538762 0.547468 0.563997 0.583456 0.594959 0.600873 0.627516 0.634230 0.634706 0.640898 0.677014 0.695696 0.714939 0.739735 0.778676 0.803677 0.842341 0.855811 0.879644 0.883894 0.897361 0.918162 0.929645 0.950849 0.959767 0.971231 0.999861 1.012136 1.032762 1.043834 1.071202 1.080717 1.091862 1.100550 1.113865 1.136516 1.140130 1.161397 1.168415 1.180117 1.193799 1.205981 1.217088 1.244559 1.293240 1.342709 1.358363 1.384642 1.464638 1.729449 5.884976 5.911231 5.929374 8.829557 22.292647 22.481941 22.517941 22.559816 22.582151 22.598435 22.628858 22.634739 22.644935 22.694107 22.702833 22.709820 22.787021 41.552692 217.733573 137.016893 29.117410 15.956349 15.955255 15.958753 15.954348 15.960654 15.953557 15.955627 15.954267 15.954673 15.955056 15.956308 15.956422 15.956362 21.398264 20.479247 20.497419 20.497831 2.513448 1.923230 2.027389 1.665042 1.602074 1.895661 1.660814 1.553149 1.338453 1.493763 1.521170 1.562751 1.515624 1.379757 1.657674 1.337909 1.109042 1.227577 1.260339 1.437718 1.057244 1.187649 1.455058 1.191240 1.086826 1.174470 1.023200 1.239123 1.175676 1.481119 1.060998 1.930677 1.451562 1.258845 1.492551 1.556626 2.258177 1.774221 1.686830 1.326650 1.808199 1.452149 1.669679 1.865583 2.239304 1.948861 1.185717 1.578496 1.170665 1.161194 1.246587 1.168304 1.113101 1.144571 1.307466 1.303538 1.366296 1.285451 1.245040 1.238361 0.916644 1.075176 1.185108 1.035092 1.229106 1.347970 1.156386 1.134753 1.316875 1.412899 1.319025 1.269977 1.404446 1.371794 1.563054 1.225322 1.630881 1.467291 1.457114 1.637008 1.620174 1.833044 1.532232 1.583507 1.827600 1.818960 1.666925 1.771644 1.461637 1.409176 1.474786 1.880701 2.209683 2.229469 2.214485 1.721815 2.163601 2.564506 1.812058 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0.21071 -0.26720 0.01512 -0.05340 -0.04304 -0.07007 -0.06739 -0.02294 -0.08438 -0.01137 -0.05674 0.11698 0.06691 -0.46431 -0.58045 0.19865 -1.27701 0.77626 -0.82402 0.56981 -0.11141 0.35439 0.23162 0.08886 -0.23153 -0.20487 -0.08955 1.20634 -1.50817 -0.09338 -0.55611 0.25410 -0.04555 -0.18724 0.21676 0.44903 -0.18535 0.18528 -0.08888 -0.23862 -0.09699 0.00687 0.29998 0.04961 0.07077 -0.01512 0.23013 -0.01088 0.01241 0.08934 -0.10521 -0.00007 0.01650 -0.19035 0.01242 0.00706 -0.04569 -0.01560 -0.00556 -0.01287 0.01922 -0.00635 0.00012 -0.01987 0.02977 -0.02126 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22402 0.97469 1.01013 1.08825 0.92874 1.79686 1.78887 1.80172 0.22766 0.22848 0.22786 0.84930 0.74576 0.90499 0.84142 0.70125 0.96577 1.13233 0.85942 0.94183 0.90951 1.00490 1.36018 1.06380 0.22870 0.47552 0.30914 1.17441 0.81396 0.72691 0.53006 0.85367 0.85301 0.84971 -0.00977 0.00242 0.05994 1.17448 0.81388 0.75505 0.42665 0.87511 0.75551 0.92033 -0.20643 0.21861 -0.12030 1.17427 0.81425 0.72457 0.70890 0.92445 0.88715 0.88754 0.22065 0.18176 0.19843 1.17426 0.81425 0.72359 0.71176 0.86432 0.91975 0.91865 0.14923 0.23093 0.22762 1.17427 0.81425 0.72462 0.70787 0.92643 0.86780 0.90423 0.22899 0.14955 0.22025 1.17437 0.81388 0.75050 0.48339 0.90561 0.90599 0.77949 -0.11632 -0.18899 0.22004 1.17441 0.81413 0.74669 0.65598 0.93940 0.75962 0.92278 0.26924 0.29495 0.14938 1.17437 0.81393 0.75108 0.54475 0.89433 0.94274 0.78263 0.01317 0.22254 0.22707 1.17440 0.81401 0.75275 0.54832 0.91785 0.92084 0.77211 0.07819 0.14488 0.24189 1.17448 0.81385 0.74016 0.71870 0.89261 0.80219 0.84481 0.08477 -0.04404 0.26584 1.17438 0.81404 0.75255 0.54553 0.91843 0.92020 0.77858 0.03836 0.15981 0.23897 1.17442 0.81397 0.76661 0.31891 0.77591 0.92464 0.83735 -0.03277 -0.15656 0.16935 1.17438 0.81432 0.74819 0.68835 0.91779 0.97402 0.73163 0.18602 0.19397 0.08713 0.51070 0.27432 0.51247 0.25237 0.51088 0.27285 0.51097 0.27684 0.51110 0.27120 0.51100 0.27078 0.51092 0.27366 0.51079 0.27562 0.51185 0.25649 0.51519 0.24615 0.51169 0.25802 0.51138 0.21801 0.51456 0.23788 0.51071 0.23472 0.51057 0.25615 0.51344 0.24894 0.51266 0.27008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O 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 H H H -0.049585 -0.285329 0.145687 0.387098 -0.721982 -0.734372 -0.718273 0.272042 -0.726595 -0.366611 -0.365244 -0.293364 -0.340847 0.408150 -0.515805 0.214971 0.235156 0.216265 0.212197 0.217697 0.218218 0.215427 0.213587 0.231659 0.238652 0.230293 0.270611 0.247564 0.254568 0.233284 0.237619 0.217263 0.00000 6.74866117e-01 -5.23081798e-01 -6.91624320e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7153 -1.3295 -1.7579 2.7929 -94.5214 -97.0533 -96.9777 3.8798 6.9315 0.4473 1.6628 -0.8692 -0.7936 3.8798 6.9315 0.4473 20.5285 -41.9252 27.4753 9.8929 -20.0172 -28.0489 8.1665 -11.4649 11.7379 -4.0589 -4262.5000 -934.1073 -626.7422 125.2966 98.0216 107.4549 18.2247 -46.7705 42.9742 -911.0023 -802.1220 -276.4985 33.9092 -13.0657 36.5926 0 -1039.9512192 8.551E-9 2.989E-5 1.2362289,-0.6462031,-0.5900258,2.8845486,5.1533973,0.33252 C01 [X(C13H17Cl1O1)] 0.6748661 -0.5230818 -0.6916243 @ 0.000063049 -0.000075237 0.000018727 -0.000004072 0.000036062 0.000070364 -0.000014458 -0.000009499 -0.000002325 0.000045021 0.000007082 -0.000000771 -0.000002242 -0.000003393 -0.000004191 0.000026373 -0.000004792 -0.000006572 -0.000008761 -0.000010479 -0.000002208 -0.000000562 0.000023253 -0.000007398 -0.000004275 0.000000696 -0.000015298 0.000007443 -0.000056718 0.000005615 -0.000007449 -0.000003680 0.000004436 -0.000070306 0.000188839 -0.000041129 -0.000009348 0.000020908 0.000004834 0.000028889 -0.000088687 0.000008168 -0.000038871 0.000002574 -0.000076235 0.000006779 -0.000013266 -0.000008252 -0.000007219 -0.000005908 -0.000001643 0.000004731 -0.000000025 -0.000005780 -0.000005585 -0.000012550 -0.000009854 -0.000005594 -0.000008831 0.000007061 0.000002673 -0.000003422 -0.000004362 -0.000004289 -0.000010688 0.000006764 0.000001874 -0.000007169 -0.000002103 -0.000008919 -0.000005539 0.000007500 0.000008979 -0.000004817 0.000002042 0.000000482 0.000005730 0.000005137 0.000003513 0.000016553 -0.000004559 -0.000006284 -0.000004036 0.000008243 -0.000010030 0.000003225 0.000007939 0.000002768 0.000012110 0.000008288 -0.000000245 0.000001772 0.000021877 0.000005931 0.000009930 0.000005687 207.59149999999994 AuxInfo=1/0/N:9,5,6,7,15,11,13,10,4,8,12,14,3,1,2/E:(2,3,4)/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:32ClOCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s8;s1s10;s11;s2s12s13;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000145648 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H17ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.59149999999994 0 1 AuxInfo=1/0/N:9,5,6,7,15,11,13,10,4,8,12,14,3,1,2/E:(2,3,4)/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:32ClOCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s8;s1s10;s11;s2s12s13;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7117.inp" -scrdir="/scratch/" chk=000145648-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145648 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 35 16 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 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000061 0.076295 0.030245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.503391e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1079.5535013507 192 440 192 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.59149999999994 AuxInfo=1/0/N:9,5,6,7,15,11,13,10,4,8,12,14,3,1,2/E:(2,3,4)/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:32ClOCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s8;s1s10;s11;s2s12s13;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.140053 0.000000 6.105003 6.689486 0.000000 5.321892 5.781915 1.549412 0.000000 5.533690 6.690090 1.558875 2.543206 0.000000 7.452356 8.166067 1.549277 2.568346 2.522093 0.000000 6.663979 6.625683 1.558839 2.534554 2.532878 2.524142 0.000000 4.118374 4.272860 2.621492 1.510320 3.124124 3.965085 3.094117 0.000000 6.008216 6.499386 2.569330 1.360514 3.626442 2.903399 3.617714 2.464736 0.000000 2.783949 3.772322 3.463042 2.547123 3.334561 4.812538 4.127748 1.419623 3.374190 0.000000 4.627600 3.723770 3.529050 2.550196 4.247995 4.842841 3.413081 1.419981 3.305339 2.437292 0.000000 1.827134 2.490776 4.732154 3.837934 4.529207 6.154644 5.124238 2.451484 4.618559 1.406845 2.801934 0.000000 4.119566 2.422552 4.784836 3.848178 5.237502 6.182762 4.573540 2.462421 4.578627 2.817551 1.409966 2.425297 0.000000 2.817080 1.406555 5.304283 4.378581 5.376197 6.767308 5.334763 2.868626 5.144700 2.466893 2.458771 1.417334 1.415436 0.000000 3.398112 1.479075 7.287560 6.633406 7.048764 8.821842 7.103995 5.148127 7.532066 4.516791 4.699442 3.212701 3.463444 2.448761 0.000000 6.413468 7.546959 2.194650 3.504580 1.106160 2.731330 2.768384 4.140421 4.542973 4.377228 5.137902 5.486363 6.108446 6.278305 7.765983 0.000000 4.692592 5.808818 2.218426 2.814027 1.103935 3.501812 2.783578 2.816294 4.058070 2.754919 3.844375 3.734761 4.595345 4.569292 6.041055 1.785794 0.000000 5.432420 7.031196 2.212053 2.805376 1.105807 2.791999 3.510419 3.471199 3.593184 3.413494 4.782253 4.673354 5.748228 5.726022 7.450449 1.790042 1.791919 0.000000 8.102582 8.852049 2.183448 3.519461 2.740018 1.105641 2.741448 4.790382 4.000191 5.566791 5.619436 6.865263 6.910707 7.476878 9.370587 2.482601 3.748671 3.123691 0.000000 8.073442 8.472443 2.210476 2.845324 3.505258 1.105478 2.785827 4.271123 2.857480 5.331996 4.914951 6.636091 6.312889 7.083514 9.239753 3.753124 4.383103 3.820449 1.785873 0.000000 7.443437 8.507033 2.210625 2.851308 2.782249 1.105560 3.506877 4.286188 2.867101 4.922759 5.355298 6.321339 6.667295 7.104630 9.208252 3.085562 3.818332 2.595519 1.785867 1.793076 0.000000 7.318659 6.942717 2.211102 2.799420 3.509797 2.785296 1.105808 3.438276 3.583358 4.691662 3.453515 5.652181 4.684529 5.675926 7.557559 3.782833 3.813027 4.381636 3.111846 2.589818 3.815905 0.000000 7.400992 7.477254 2.196233 3.499262 2.760479 2.744755 1.106180 4.112294 4.541574 5.000964 4.464401 5.977203 5.538954 6.231376 7.800933 2.534142 3.107876 3.782477 2.496544 3.105321 3.763669 1.790716 0.000000 5.999876 5.721849 2.216705 2.792763 2.792685 3.502874 1.104151 2.766800 4.034862 3.680797 2.854448 4.440261 3.788586 4.507135 6.100421 3.137288 2.587980 3.815203 3.755759 3.816089 4.383057 1.790634 1.788004 0.000000 6.986126 7.590371 2.834113 2.155150 3.948251 2.543962 3.947013 3.487794 1.094188 4.369319 4.308931 5.665552 5.628180 6.229241 8.601507 4.701008 4.615965 3.826128 3.628544 2.316182 2.320929 3.824183 4.709497 4.602012 0.000000 5.811679 6.173763 3.567778 2.141578 4.512328 3.998303 4.499873 2.667086 1.096114 3.421972 3.306131 4.471450 4.395759 4.913027 7.350530 5.501873 4.777605 4.408358 5.096208 3.883553 3.895274 4.394607 5.496038 4.747757 1.863782 0.000000 2.887382 4.653338 3.498380 2.762651 3.044879 4.672379 4.480173 2.183899 3.462983 1.093756 3.434693 2.166635 3.910897 3.449405 5.280192 4.083081 2.607267 2.791058 5.391918 5.339910 4.567724 5.155167 5.236593 4.213107 4.308323 3.606505 0.000000 5.722042 4.593508 3.593845 2.753151 4.631991 4.708190 3.210692 2.176050 3.333448 3.430300 1.094974 3.896798 2.172832 3.446396 5.564129 5.418916 4.413281 5.256599 5.467252 4.551956 5.348670 2.907293 4.262088 2.827244 4.187779 3.406426 4.342744 0.000000 4.969101 2.603795 5.622382 4.737859 6.182564 6.972865 5.191181 3.461110 5.392583 3.911926 2.189775 3.408624 1.094670 2.153594 3.589842 6.991027 5.548672 6.765853 7.672427 6.989496 7.538053 5.144242 6.120469 4.376136 6.403438 5.159561 5.005020 2.524597 0.000000 2.716781 2.145121 7.195473 6.622221 6.733295 8.719686 7.167957 5.192506 7.559718 4.311911 5.042023 3.020579 3.989368 2.766584 1.104721 7.424215 5.689073 7.035372 9.229582 9.255820 9.020221 7.758405 7.805542 6.203016 8.604524 7.435939 4.883697 6.007048 4.361456 0.000000 4.119331 2.060925 8.356290 7.641493 8.142894 9.884306 8.153545 6.140303 8.472260 5.508700 5.606460 4.155546 4.283327 3.330851 1.100187 8.865513 7.137579 8.521801 10.453052 10.269593 10.262102 8.556749 8.860127 7.143077 9.554543 8.206247 6.258642 6.420785 4.218022 1.804305 0.000000 4.129281 2.132644 7.063673 6.585641 6.866786 8.608290 6.659817 5.156537 7.597674 4.741117 4.580280 3.622978 3.408563 2.752659 1.107182 7.478894 5.849885 7.417851 9.067560 9.005003 9.112740 7.100382 7.272481 5.596545 8.635771 7.538171 5.566065 5.324939 3.407733 1.812669 1.808345 0.000000 C13H17ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.59149999999994 AuxInfo=1/0/N:9,5,6,7,15,11,13,10,4,8,12,14,3,1,2/E:(2,3,4)/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:32ClOCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s8;s1s10;s11;s2s12s13;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9988204 0.2770922 0.2548095 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= 8256 NPrTT= 40835 LenC2= 7511 LenP2D= 24677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.75D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1039.63458048091 -1039.70953878911 -0.074958308202 -1039.90676637284 -0.197227583726 -1039.91718751087 -0.010421138029 -1039.94977714299 -0.032589632117 -1039.95092246188 -0.001145318899 -1039.95107375550 -0.000151293619 -1039.95110051938 -0.000026763877 -1039.95110342938 -0.000002910002 -1039.95124975386 -0.000146324473 -1039.95125001025 -0.000000256396 -1039.95124995957 0.000000050683 -1039.95125012722 -0.000000167649 -1039.95125013327 -0.000000006051 -1039.95125013374 -0.000000000466 -1039.95125013375 -0.000000000011 -1039.95125013374 0.000000000009 -1039.95125013 17 1.035588183497e+03 -4.600299049955e+03 1.445206114973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256520. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 2.91D+02 7.69D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 7.89D+01 1.54D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 3.71D-01 5.33D-02. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 2.77D-04 1.34D-03. 54 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 2.20D-08 1.41D-05. 6 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 2.29D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 1.06D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 446 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.907 -2.739 142.964 14.674 -0.659 116.786 321.225 -11.755 276.777 31.205 -4.185 199.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1736.500S 2017-07-21T15:05:51.000+02:00 -100.70574 -18.78292 -9.97317 -9.96837 -9.94386 -9.92516 -9.92387 -9.92055 -9.91728 -9.91611 -9.91495 -9.89075 -9.88439 -9.88431 -9.88408 -9.18465 -7.01044 -6.99678 -6.99627 -0.95909 -0.80855 -0.77230 -0.74955 -0.70255 -0.67531 -0.66419 -0.62766 -0.61652 -0.61311 -0.56280 -0.55196 -0.52523 -0.48014 -0.46202 -0.44137 -0.43000 -0.41257 -0.40536 -0.40287 -0.39080 -0.38783 -0.38624 -0.38281 -0.36835 -0.34673 -0.34217 -0.33662 -0.32974 -0.32660 -0.31971 -0.30211 -0.29266 -0.29214 -0.28246 -0.28008 -0.26804 -0.23707 -0.22803 -0.22377 -0.20979 -0.04960 -0.04560 -0.02957 -0.01667 0.04688 0.08023 0.08225 0.09780 0.11079 0.11638 0.11682 0.12089 0.12617 0.13984 0.14349 0.14825 0.15303 0.15654 0.16578 0.16618 0.16750 0.17369 0.17742 0.18653 0.19160 0.19625 0.20673 0.21531 0.22033 0.22300 0.22600 0.23936 0.24142 0.26021 0.27440 0.28202 0.29238 0.29363 0.29966 0.30897 0.31737 0.32679 0.33725 0.34671 0.35088 0.35722 0.36594 0.37328 0.38488 0.38849 0.39316 0.40270 0.40649 0.41071 0.41904 0.42112 0.43969 0.44731 0.45591 0.47032 0.49261 0.52022 0.53110 0.53879 0.54746 0.56400 0.58346 0.59496 0.60090 0.62753 0.63420 0.63473 0.64090 0.67699 0.69570 0.71492 0.73975 0.77869 0.80368 0.84234 0.85581 0.87964 0.88389 0.89735 0.91816 0.92963 0.95085 0.95976 0.97123 0.99985 1.01212 1.03275 1.04383 1.07120 1.08070 1.09186 1.10050 1.11386 1.13652 1.14013 1.16139 1.16840 1.18010 1.19379 1.20596 1.21708 1.24454 1.29325 1.34270 1.35835 1.38462 1.46464 1.72945 5.88494 5.91124 5.92941 8.82956 22.29264 22.48194 22.51795 22.55982 22.58215 22.59843 22.62886 22.63474 22.64493 22.69411 22.70283 22.70981 22.78702 41.55269 217.73357 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O 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 H H H -0.049603 -0.285312 0.145611 0.387050 -0.721937 -0.734508 -0.718249 0.271999 -0.726583 -0.366687 -0.365132 -0.293256 -0.340782 0.408011 -0.515800 0.214996 0.235145 0.216253 0.212210 0.217718 0.218230 0.215441 0.213594 0.231702 0.238618 0.230310 0.270633 0.247588 0.254564 0.233291 0.237618 0.217266 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 Cl O C C C C C C C C C C C C C -0.049603 -0.285312 0.145611 0.387050 -0.055542 -0.086350 -0.057512 0.271999 -0.257656 -0.096054 -0.117544 -0.293256 -0.086217 0.408011 0.172376 0.00000 6.83368042e-01 -3.72374356e-01 -7.75744605e-01 2.01907240e+02 -2.73880083e+00 1.42963953e+02 1.46736161e+01 -6.58520714e-01 1.16786329e+02 -7.8400 0.0015 0.0017 0.0020 3.6738 7.5423 21.8876 42.3474 54.2339 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7321 42.2023 54.1995 79.2366 116.7430 130.7067 144.3031 185.4561 207.9026 221.1164 231.1715 257.2865 276.2161 285.6464 306.4771 337.9804 351.5089 362.7505 373.8655 394.6874 449.8468 463.8849 483.4265 521.2753 617.2981 641.0259 648.7295 697.4805 722.0702 735.3236 740.5959 825.4836 842.0896 882.8754 891.4903 920.4021 931.4898 940.5865 942.8746 953.9165 960.0950 1020.2485 1022.2779 1029.1873 1088.9928 1111.1983 1131.9493 1154.0010 1204.3153 1205.4914 1215.6596 1223.3779 1248.5456 1296.8864 1332.2942 1370.6075 1373.3231 1382.5301 1396.6894 1421.5684 1432.2250 1459.2076 1459.7524 1469.1382 1471.2678 1473.8272 1477.5703 1480.6850 1484.4735 1501.2180 1545.3921 1600.3171 1638.9898 2970.1343 2972.3392 2973.3285 2978.1938 3066.1319 3067.6406 3067.7663 3073.8191 3075.3994 3081.1063 3084.8063 3100.8226 3125.0177 3142.5691 3162.9572 3167.1840 3202.7499 3.9135 3.1356 3.5709 2.4426 3.6917 3.5536 1.3813 5.6850 1.7430 4.9995 2.1775 1.8979 1.1493 2.3497 1.0986 3.3437 3.8324 2.6759 2.8286 3.0542 3.4615 3.8909 5.0745 3.5020 3.7232 5.4102 4.6218 5.1591 1.0910 3.6759 3.3827 3.1442 1.6058 1.6553 1.7935 1.7446 1.6412 1.3485 1.2039 3.2142 1.8475 1.3818 1.3884 3.2015 1.8422 1.2363 1.4224 1.3312 2.1158 2.6348 2.8144 4.3414 1.4391 3.5775 4.8264 1.2081 1.2077 3.8804 1.2250 1.2301 1.2215 1.0503 1.0559 1.0485 1.2341 1.0542 1.5306 1.1943 1.0513 1.0637 7.6860 6.6694 5.3569 1.0323 1.0346 1.0347 1.0357 1.1004 1.1030 1.0999 1.1003 1.0986 1.0996 1.0991 1.0625 1.1017 1.0882 1.0930 1.0961 1.1135 0.0006 0.0033 0.0062 0.0090 0.0296 0.0358 0.0169 0.1152 0.0444 0.1440 0.0686 0.0740 0.0517 0.1130 0.0608 0.2250 0.2790 0.2075 0.2329 0.2803 0.4127 0.4933 0.6987 0.5607 0.8359 1.3098 1.1460 1.4787 0.3351 1.1710 1.0931 1.2623 0.6709 0.7602 0.8398 0.8708 0.8390 0.7029 0.6306 1.7232 1.0034 0.8474 0.8549 1.9980 1.2872 0.8994 1.0738 1.0445 1.8080 2.2559 2.4505 3.8282 1.3218 3.5451 5.0475 1.3372 1.3420 4.3700 1.4079 1.4646 1.4763 1.3177 1.3256 1.3333 1.5740 1.3492 1.9688 1.5427 1.3649 1.4124 10.8150 10.0635 8.4785 5.3653 5.3855 5.3897 5.4124 6.0952 6.1153 6.0986 6.1254 6.1220 6.1501 6.1621 6.0192 6.3392 6.3318 6.4427 6.4778 6.7297 0.1588 0.1742 1.0473 5.5220 0.2508 0.6717 1.4917 2.4894 0.4523 0.9100 1.2441 0.2585 0.0818 1.0500 0.0960 1.6867 0.3404 0.8922 1.1406 1.0920 5.0286 3.8864 10.1511 8.1986 5.3982 5.4857 12.1378 21.2570 0.4106 6.5833 3.4025 27.4769 27.1615 18.0315 6.8311 0.1274 4.4332 54.3482 0.6476 32.9553 17.3299 0.0569 0.7874 32.4405 17.2223 7.9497 2.7858 1.7680 22.3723 7.2430 42.7820 125.1504 3.4594 10.4404 4.4533 18.0340 13.9577 7.6770 29.5861 8.8271 7.2002 0.0090 13.1053 1.2987 39.7334 17.1053 73.5506 7.2806 8.7027 25.3878 10.0264 3.4678 21.9557 73.8518 31.5782 30.0736 24.4433 5.0966 29.3925 4.8438 21.9930 88.7426 25.6763 62.4940 6.9368 25.1587 6.5278 4.2967 3.5786 21.2589 17 8 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 1 1 1 -0.03 0.00 0.14 0.01 -0.01 -0.07 0.02 -0.06 0.00 -0.01 0.04 -0.01 -0.03 -0.17 -0.14 0.00 0.05 0.01 0.10 -0.16 0.13 0.00 0.02 -0.02 -0.04 0.20 0.00 -0.02 0.01 0.06 0.02 0.01 -0.12 -0.01 0.01 0.04 0.02 0.00 -0.13 0.01 0.00 -0.05 0.01 0.06 -0.06 -0.03 -0.24 -0.15 -0.02 -0.24 -0.12 -0.06 -0.10 -0.24 0.01 -0.01 0.01 0.03 0.12 0.10 -0.06 0.11 -0.08 0.12 -0.08 0.23 0.12 -0.22 0.13 0.12 -0.23 0.11 -0.05 0.25 0.01 -0.06 0.28 0.00 -0.02 0.01 0.12 0.03 0.01 -0.17 0.03 0.00 -0.20 0.00 0.08 0.01 0.01 0.05 -0.07 0.02 0.11 -0.09 0.04 0.02 -0.03 -0.02 0.03 0.05 0.01 0.03 0.01 0.00 -0.06 -0.01 -0.11 -0.06 -0.05 -0.03 0.23 0.05 0.19 -0.01 0.05 0.00 -0.04 -0.03 -0.01 -0.19 -0.01 0.02 -0.03 -0.05 -0.03 -0.03 -0.01 0.01 0.00 -0.03 -0.03 -0.01 0.01 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