Gaussian 09 GINC-KIMIK6013 EGARCIA opt freq EM64L-G09RevD.01 12-Sep-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p opt=(calcfc,maxstep=9) freq=noraman b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=512) 455.5645109999999 0 1 AuxInfo=1/0/N:13,17,4,35,37,3,9,8,39,1,2,12,7,40;22,26,30,21;34/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,12.3,13.3;;/rA:40nC3C3C3C3HHC3C3CHHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3Cl/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;;s13;s13;s13;;s17;s17;s17;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s8s21;s3s4;s35;s1s4;s37;s12s13s17;s8;/rC:1.9985,2.8624,-.3357;1.3819,1.7109,.1849;2.1757,.672,.6815;4.1704,1.9091,.0398;1.7229,-.2008,1.1411;5.2532,1.9757,-.0139;-.1049,1.8576,.0912;-.9268,.7775,-.0187;.956,3.8904,-.702;.8871,4.0422,-1.7895;1.1671,4.8705,-.2609;-.3462,3.3037,-.1549;-2.4822,3.7356,1.1575;-2.4007,4.5032,1.9415;-3.5121,3.7604,.7851;-2.2932,2.7645,1.6152;-1.3571,5.5939,-.157;-2.3591,6.0337,-.2049;-.8353,6.0703,.6828;-.8249,5.8581,-1.0747;.112,-3.5113,-.034;-1.0384,-4.5928,.9035;-.7084,-5.6356,.8526;-1.071,-4.2719,1.9484;-2.0426,-4.5081,.4787;1.767,-3.8471,.6877;1.9958,-4.9167,.6412;2.524,-3.288,.1302;1.7833,-3.5158,1.73;.1811,-4.2541,-1.7119;-.8002,-4.1712,-2.1877;.9128,-3.714,-2.3191;.4678,-5.3089,-1.6483;-.4496,-1.2376,-.0113;3.5671,.7768,.6007;4.1857,-.0266,.991;3.3825,2.9677,-.4245;3.8434,3.8626,-.8341;-1.4498,4.0832,.0888;-2.6651,1.0337,-.3994;/R:/0/N:13,17,22,26,30,4,35,37,3,9,39,1,2,12,7,8,34,40,21/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18820.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p opt=(calcfc,maxstep=9) freq=noraman b3lyp genecp scrf=(solvent=dich 1/8=9,10=4,14=-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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=2,72=9,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/8=9,10=4,14=-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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/8=9,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 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 12 12 12 12 1 1 12 12 12 1 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 12 35 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 34.9688527 0 0 0 0 1 1 0 0 0 1 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 13 13 13 17 17 17 17 21 21 21 21 22 22 22 26 26 26 30 30 30 35 37 2 9 37 3 7 5 35 6 35 37 8 12 34 40 10 11 12 39 14 15 16 39 18 19 20 39 22 26 30 34 23 24 25 27 28 29 31 32 33 36 38 1.4061 1.5092 1.3908 1.3986 1.497 1.0854 1.3977 1.0862 1.4002 1.399 1.3617 1.4867 2.0708 1.7978 1.1001 1.0954 1.5294 1.3729 1.1002 1.0955 1.0901 1.5261 1.0954 1.0975 1.0933 1.5333 1.8363 1.8364 1.8363 2.3422 1.0949 1.0936 1.0937 1.0948 1.0938 1.0938 1.0937 1.0936 1.0949 1.0865 1.0867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 9 1 1 3 2 2 5 6 6 35 2 2 8 7 7 34 1 1 1 10 10 11 7 7 9 14 14 14 15 15 16 18 18 18 19 19 20 22 22 22 26 26 30 21 21 21 23 23 24 21 21 21 27 27 28 21 21 21 31 31 32 3 3 4 1 1 4 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 37 37 37 39 39 39 9 37 37 3 7 7 5 35 35 35 37 37 8 12 12 34 40 40 10 11 12 11 12 12 9 39 39 15 16 39 16 39 39 19 20 39 20 39 39 26 30 34 30 34 34 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 4 36 36 4 38 38 13 17 17 110.1653 121.4672 128.3382 119.4 109.3968 131.203 120.7224 119.2594 120.0099 119.9279 119.9103 120.1465 121.7936 105.4799 131.316 129.228 119.1901 111.2384 112.1604 112.2421 103.8905 106.658 110.6839 111.3004 107.1052 130.7988 122.012 107.2236 108.0328 106.8571 109.0188 113.1296 112.3121 107.1033 108.1518 110.3262 107.815 109.4975 113.7078 104.8465 104.5866 114.622 104.5493 112.9383 114.2415 110.3867 109.4915 109.3421 109.4487 109.42 108.7256 110.5052 109.2699 109.4276 109.4501 109.4658 108.6936 109.4591 109.4349 110.2728 108.7452 109.4641 109.4404 120.8467 119.3745 119.7739 118.8114 120.5624 120.6203 122.5992 118.8407 112.1817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 8 8 34 34 21 21 3 3 -1 -2 179.6366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.9322 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 9 9 37 37 2 2 2 37 37 37 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 37 37 6 6 35 35 2 2 12 12 2 2 8 8 7 7 7 40 40 40 1 1 10 10 11 11 7 7 9 9 14 14 15 15 16 16 18 18 19 19 20 20 26 26 26 30 30 30 34 34 34 22 22 22 30 30 30 34 34 34 22 22 22 26 26 26 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 9 9 9 9 9 9 37 37 37 37 3 3 3 3 7 7 7 7 35 35 35 35 35 35 35 35 37 37 37 37 8 8 8 8 12 12 12 12 21 21 21 21 21 21 12 12 12 12 12 12 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 3 7 3 7 10 11 12 10 11 12 4 38 4 38 5 35 5 35 8 12 8 12 4 36 4 36 3 36 3 36 1 38 1 38 34 40 34 40 9 39 9 39 22 26 30 22 26 30 7 39 7 39 7 39 13 17 13 17 12 17 12 17 12 17 12 13 12 13 12 13 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 -175.2217 4.6417 2.9639 -177.1728 -111.704 128.2321 7.8731 70.2692 -49.7947 -170.1537 -1.1892 179.6904 176.6391 -2.4813 176.3933 -2.5563 -3.4354 177.615 152.2294 -15.6408 -27.9289 164.201 0.4666 179.6517 -178.4906 0.6946 179.8953 0.7134 1.3148 -177.8671 -179.5296 -0.4098 -0.9489 178.171 2.702 -169.9313 167.0605 -5.5729 20.2493 -156.3927 -145.9946 37.3633 139.7887 19.5358 -99.4789 -47.6394 -167.8924 73.0929 -17.3776 159.6248 103.1999 -79.7977 -138.3706 38.6318 24.6283 174.3706 -151.5861 -1.8438 112.3707 -39.1614 -129.863 78.605 -5.9225 -157.4546 163.5985 -43.6877 -78.765 73.9488 41.8958 -165.3904 -55.2298 65.3239 -175.6525 54.4965 175.0502 -65.9262 -179.633 -59.0793 59.9443 55.5215 176.0095 -65.0872 -54.2318 66.2562 -174.8405 -179.0131 -58.525 60.3783 65.4468 -175.4695 -55.0336 175.3893 -65.527 54.9088 -60.6617 58.422 178.8579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-06 222 240 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. Berny optimization. local minimum Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00139 0.00170 0.00208 0.00219 0.00351 0.00443 0.00768 0.00984 0.01052 0.01398 0.01575 0.01681 0.01739 0.01811 0.01999 0.02048 0.02070 0.02355 0.02440 0.02777 0.02826 0.02944 0.03457 0.04021 0.04069 0.04079 0.04194 0.04214 0.04618 0.04712 0.05348 0.05496 0.05874 0.06084 0.06196 0.06362 0.06978 0.07305 0.07526 0.08721 0.08896 0.09296 0.10061 0.10418 0.11063 0.11352 0.11432 0.11441 0.11537 0.11668 0.12121 0.12411 0.12428 0.12476 0.12677 0.12867 0.13844 0.13888 0.14540 0.14694 0.15115 0.15172 0.15266 0.15526 0.16011 0.17014 0.18218 0.19067 0.19255 0.19277 0.20087 0.20656 0.21446 0.21630 0.21701 0.22049 0.23229 0.24116 0.28912 0.29044 0.29294 0.30441 0.31218 0.31974 0.32673 0.32963 0.33392 0.33863 0.34145 0.34173 0.34193 0.34237 0.34294 0.34461 0.34522 0.34554 0.34974 0.34998 0.35050 0.35058 0.35525 0.35834 0.36024 0.36240 0.36312 0.38886 0.41529 0.45311 0.47013 0.50687 0.54321 0.57369 0.74531 -7.85191993e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.66071 2.86152 2.62981 2.64345 2.81785 2.05226 2.64301 2.05371 2.64536 2.64617 2.56452 2.82352 3.90127 3.44913 2.08132 2.06737 2.89375 2.54788 2.07681 2.07425 2.06405 2.84862 2.07647 2.07795 2.06429 2.85606 3.47340 3.47289 3.47338 4.43016 2.06945 2.06703 2.06691 2.06923 2.06696 2.06708 2.06701 2.06696 2.06940 2.05431 2.05517 1.92895 2.11002 2.24419 2.08982 1.89448 2.29888 2.10531 2.08214 2.09561 2.09320 2.09320 2.09662 2.14382 1.82534 2.29069 2.27366 2.04346 1.96322 1.92991 1.95557 1.78074 1.86857 1.94901 1.98104 1.84760 2.23678 2.18022 1.86657 1.89482 1.90764 1.88147 1.94993 1.96029 1.85504 1.87737 1.91656 1.89027 1.93649 1.98281 1.81887 1.81859 2.00589 1.82076 1.98087 1.99772 1.92868 1.90932 1.90952 1.91021 1.90983 1.89596 1.93091 1.90871 1.90785 1.91112 1.90947 1.89540 1.90826 1.90920 1.93041 1.89553 1.90995 1.91012 2.10666 2.08586 2.09059 2.08048 2.10135 2.10128 2.16239 2.13599 1.98340 3.13792 3.15764 -3.09497 0.04998 0.03897 -3.09928 -1.81663 2.38353 0.25855 1.33337 -0.74966 -2.87463 -0.01928 3.13520 3.11314 -0.01557 3.09351 -0.03094 -0.05234 3.10639 2.58624 -0.34834 -0.55145 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0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00013 0.00013 0.00012 0.00014 0.00015 0.00013 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00005 0.00006 0.00006 0.00005 0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 2.66071 2.86152 2.62981 2.64345 2.81785 2.05226 2.64301 2.05371 2.64536 2.64617 2.56452 2.82352 3.90127 3.44913 2.08132 2.06737 2.89375 2.54788 2.07681 2.07425 2.06405 2.84863 2.07647 2.07795 2.06429 2.85606 3.47340 3.47289 3.47338 4.43016 2.06945 2.06703 2.06691 2.06923 2.06696 2.06708 2.06701 2.06696 2.06940 2.05432 2.05517 1.92895 2.11002 2.24418 2.08982 1.89448 2.29888 2.10531 2.08214 2.09561 2.09320 2.09320 2.09662 2.14382 1.82534 2.29069 2.27366 2.04346 1.96322 1.92991 1.95558 1.78074 1.86857 1.94901 1.98104 1.84761 2.23678 2.18022 1.86657 1.89482 1.90764 1.88146 1.94994 1.96028 1.85504 1.87737 1.91656 1.89027 1.93649 1.98282 1.81887 1.81859 2.00588 1.82077 1.98088 1.99772 1.92868 1.90932 1.90952 1.91021 1.90983 1.89596 1.93091 1.90872 1.90785 1.91112 1.90947 1.89540 1.90826 1.90921 1.93041 1.89553 1.90995 1.91012 2.10666 2.08586 2.09059 2.08048 2.10135 2.10128 2.16238 2.13600 1.98340 3.13793 3.15764 -3.09497 0.04997 0.03897 -3.09928 -1.81664 2.38352 0.25854 1.33336 -0.74966 -2.87464 -0.01928 3.13520 3.11314 -0.01557 3.09351 -0.03094 -0.05233 3.10640 2.58626 -0.34833 -0.55144 2.79715 0.00414 3.13208 -3.12041 0.00753 3.13757 0.00966 0.01551 -3.11239 -3.12994 -0.00123 -0.00789 3.12082 0.14727 -2.90635 3.02113 -0.03249 0.50650 -2.43473 -2.40334 0.93862 2.26886 0.17323 -1.90938 -0.96731 -3.06294 1.13764 -0.46579 2.48377 1.59580 -1.73782 -2.57315 0.37641 0.04960 3.13053 -2.85634 0.22460 2.30825 -0.77744 -1.91262 1.28488 0.20414 -2.88155 2.26580 -0.93074 -1.97184 1.11480 0.16272 -3.03383 -0.95253 1.15173 -3.05644 0.95172 3.05598 -1.15219 -3.13136 -1.02710 1.04792 0.95614 3.06254 -1.14766 -0.94651 1.15989 -3.05031 -3.13234 -1.02593 1.04706 1.15748 -3.05203 -0.94687 3.06033 -1.14918 0.95599 -1.04775 1.02592 3.13109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000598 0.000117 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.503101e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 13 13 13 17 17 17 17 21 21 21 21 22 22 22 26 26 26 30 30 30 35 37 2 9 37 3 7 5 35 6 35 37 8 12 34 40 10 11 12 39 14 15 16 39 18 19 20 39 22 26 30 34 23 24 25 27 28 29 31 32 33 36 38 1.408 1.5143 1.3916 1.3989 1.4911 1.086 1.3986 1.0868 1.3999 1.4003 1.3571 1.4941 2.0645 1.8252 1.1014 1.094 1.5313 1.3483 1.099 1.0976 1.0922 1.5074 1.0988 1.0996 1.0924 1.5114 1.838 1.8378 1.838 2.3443 1.0951 1.0938 1.0938 1.095 1.0938 1.0938 1.0938 1.0938 1.0951 1.0871 1.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 9 1 1 3 2 2 5 6 6 35 2 2 8 7 7 34 1 1 1 10 10 11 7 7 9 14 14 14 15 15 16 18 18 18 19 19 20 22 22 22 26 26 30 21 21 21 23 23 24 21 21 21 27 27 28 21 21 21 31 31 32 3 3 4 1 1 4 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 37 37 37 39 39 39 9 37 37 3 7 7 5 35 35 35 37 37 8 12 12 34 40 40 10 11 12 11 12 12 9 39 39 15 16 39 16 39 39 19 20 39 20 39 39 26 30 34 30 34 34 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 4 36 36 4 38 38 13 17 17 110.5205 120.8954 128.5823 119.7378 108.5456 131.7162 120.6251 119.2977 120.0699 119.9313 119.9315 120.1277 122.8319 104.5843 131.247 130.2711 117.0817 112.4842 110.5757 112.0462 102.0288 107.0611 111.6701 113.5053 105.8599 128.1581 124.9176 106.9466 108.565 109.2998 107.8 111.723 112.3164 106.2859 107.5652 109.8108 108.3043 110.9529 113.6069 104.2137 104.1976 114.9288 104.3219 113.4956 114.461 110.5051 109.3962 109.4076 109.447 109.425 108.6303 110.6331 109.3612 109.3119 109.4992 109.4044 108.5984 109.3353 109.3893 110.6044 108.6057 109.4322 109.442 120.7026 119.5107 119.782 119.2029 120.3987 120.3943 123.8956 122.3835 113.6403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 8 34 21 3 -1 179.7894 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 37 37 2 2 2 37 37 37 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 37 37 6 6 35 35 2 2 12 12 2 2 8 8 7 7 7 40 40 40 1 1 10 10 11 11 7 7 9 9 14 14 15 15 16 16 18 18 19 19 20 20 26 26 26 30 30 30 34 34 34 22 22 22 30 30 30 34 34 34 22 22 22 26 26 26 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 9 9 9 9 9 9 37 37 37 37 3 3 3 3 7 7 7 7 35 35 35 35 35 35 35 35 37 37 37 37 8 8 8 8 12 12 12 12 21 21 21 21 21 21 12 12 12 12 12 12 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 3 7 3 7 10 11 12 10 11 12 4 38 4 38 5 35 5 35 8 12 8 12 4 36 4 36 3 36 3 36 1 38 1 38 34 40 34 40 9 39 9 39 22 26 30 22 26 30 7 39 7 39 7 39 13 17 13 17 12 17 12 17 12 17 12 13 12 13 12 13 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 -177.3285 2.8634 2.2327 -177.5755 -104.0851 136.5662 14.8139 76.3966 -42.9521 -164.7044 -1.1044 179.6335 178.3698 -0.8923 177.2451 -1.773 -2.9986 177.9833 148.1809 -19.9586 -31.5959 160.2646 0.2373 179.4552 -178.7864 0.4315 179.7694 0.5536 0.8889 -178.3269 -179.3326 -0.0705 -0.4521 178.81 8.4372 -166.5217 173.0971 -1.8618 29.0213 -139.4988 -137.6998 53.7801 129.9884 9.9175 -109.4061 -55.4312 -175.502 65.1744 -26.6889 142.3086 91.4318 -99.5708 -147.4314 21.566 2.8412 179.3659 -163.6568 12.868 132.2498 -44.5469 -109.5883 73.6151 11.6931 -165.1036 129.8232 -53.3253 -112.9754 63.876 9.3254 -173.8232 -54.5757 65.9894 -175.1209 54.5295 175.0946 -66.0157 -179.4132 -58.8481 60.0416 54.7805 175.4686 -65.7582 -54.2333 66.4548 -174.772 -179.4715 -58.7834 59.9898 66.32 -174.8673 -54.2502 175.3456 -65.8417 54.7754 -60.0311 58.7817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 7 8 9 12 13 17 22 26 30 35 37 39 5 6 10 11 14 15 16 18 19 20 23 24 25 27 28 29 31 32 33 36 38 21 40 6-31G* 34 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 15 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 17 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 40 40 40 1.00e+00 60 F Grimme-D3 -0.0448074497 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 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 0 0 0 0 0 0 0 0 455.5645109999999 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8.529754 6.439510 5.425983 8.326901 8.267085 9.401538 7.828894 8.763328 9.713887 8.883110 7.960114 10.167165 10.542025 10.897991 10.348339 1.838034 2.900689 3.041067 3.864813 3.127237 2.902922 3.043303 3.133305 3.865696 0.000000 7.951459 6.848621 6.563637 8.435308 5.931777 9.205705 6.538734 5.399978 8.456887 8.331323 9.543892 7.851269 8.620807 9.607344 8.605646 7.868104 10.064589 10.328982 10.850125 10.278359 2.430251 3.129054 3.380106 4.145356 2.960998 3.866210 4.045474 4.147894 4.736316 1.093816 0.000000 7.168292 6.184833 5.717692 7.259336 5.217175 7.904755 6.247338 5.380100 7.896358 7.747554 8.970385 7.586143 8.816699 9.793429 8.983087 8.087476 9.970545 10.391159 10.734302 10.038160 2.430969 3.864566 4.040836 4.736604 4.144817 3.128030 3.375176 2.964169 4.145533 1.093790 1.776583 0.000000 8.582759 7.454925 6.842915 8.576620 6.125362 9.202800 7.453502 6.457055 9.347088 9.306424 10.412844 8.868074 9.764347 10.688163 9.895561 8.921844 11.223546 11.611261 11.929624 11.413389 2.448310 3.040239 2.773948 4.041782 3.374466 3.047570 2.781898 3.389377 4.045952 1.095077 1.786794 1.786880 0.000000 4.818856 3.520898 3.410348 5.675256 2.774391 6.640181 3.118604 2.064465 5.350430 5.577174 6.367986 4.557911 5.326167 6.234749 5.606244 4.492040 6.860569 7.308118 7.491295 7.181708 2.344340 3.536489 4.498361 3.672481 3.683339 3.508367 4.478093 3.635372 3.645664 3.527431 3.670592 3.660154 4.492351 0.000000 2.781926 2.414061 1.398618 1.399863 2.158164 2.158444 3.859932 4.562638 4.282929 4.819593 4.857487 4.695560 6.554328 7.072672 7.417724 6.030193 6.892117 7.849478 7.161473 6.788843 5.705430 7.168386 7.817618 7.001057 7.807006 5.129092 6.090616 4.466414 4.845468 6.768298 7.429917 6.317290 7.472396 4.639165 0.000000 3.868827 3.398324 2.153091 2.157114 2.478277 2.482103 4.773576 5.311770 5.368412 5.892913 5.926997 5.716227 7.431535 7.921202 8.297362 6.815431 7.922877 8.878194 8.151667 7.856113 5.654235 7.054132 7.581927 6.859853 7.814819 4.741726 5.600073 4.060445 4.390517 6.736604 7.520305 6.316393 7.304625 5.017853 1.087097 0.000000 1.391633 2.435421 2.816894 1.400291 3.902635 2.158832 3.679879 4.831046 2.618773 3.063904 2.897661 3.723763 6.011106 6.483897 6.855866 5.895689 5.454043 6.455359 5.753350 5.039413 7.376035 8.909314 9.682549 8.810993 9.343160 7.204347 8.211777 6.508949 7.047687 8.227607 8.677205 7.653107 9.090250 5.755795 2.426563 3.409576 0.000000 2.156637 3.421706 3.904394 2.164390 4.990043 2.492801 4.508050 5.710757 2.896778 3.177624 2.850068 4.253861 6.560540 6.965729 7.383290 6.598405 5.584946 6.582875 5.841657 4.992503 8.407590 9.968013 10.739428 9.889023 10.379151 8.239128 9.229183 7.500177 8.108887 9.171751 9.596084 8.539441 10.040845 6.760639 3.414132 4.310016 1.087551 0.000000 3.586670 3.582930 4.863755 5.875934 5.280444 6.870594 2.557267 3.356678 2.554673 3.160540 2.769480 1.348281 1.507426 2.138977 2.168402 2.171576 1.511362 2.148793 2.163778 2.190843 7.724389 8.633539 9.693350 8.407824 8.558715 8.523364 9.600015 8.371146 8.294343 8.765965 8.690183 8.631275 9.807068 5.392318 5.867338 6.856989 4.868684 5.284196 0.000000 4.941007 4.141242 5.023109 6.891884 4.908207 7.969601 2.725501 1.825203 4.486178 4.578250 5.344340 3.212838 3.162417 4.234425 2.921373 2.831656 4.657578 4.704740 5.468858 5.145575 5.380278 6.097264 7.150752 6.146707 5.743194 6.742549 7.686251 6.816281 6.800125 6.134485 5.779067 6.210124 7.180459 3.236574 6.352233 7.132756 6.287888 7.022430 3.391928 0.000000 0.3725250 0.1524760 0.1157260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 355 355 355 355 MxSgAt= 40 MxSgA2= 40. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 355 355 355 355 MxSgAt= 40 MxSgA2= 40. 1 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. 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= 5502926106 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1664498276. 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 1.54D-01 1.19D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 3.84D-02 4.34D-02. 117 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 3.55D-04 4.58D-03. 117 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 1.26D-06 1.91D-04. 117 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 1.76D-09 5.29D-06. 86 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 1.92D-12 1.52D-07. 12 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 2.18D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 683 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 436.219 -5.600 440.474 -0.260 -27.785 252.451 1.51402550e+00 -3.28645600e+00 1.76918231e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 6 6 6 1 1 6 6 6 1 1 6 6 1 1 1 6 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 6 17 -0.004729083 0.002479757 0.000641090 -0.002427195 0.000854294 0.000396622 0.001019491 0.000252346 0.000330951 0.000731847 -0.000065277 0.000039478 0.000148883 -0.000169212 0.000087047 0.000454206 -0.000127288 0.000019114 -0.000605907 0.000001929 -0.000695350 0.005809641 -0.004315079 0.001154822 -0.002758968 0.000176894 -0.003407714 0.002256281 0.000349716 -0.000793350 0.002143527 0.000244966 -0.000327858 -0.017960927 0.008811218 -0.004426063 0.003254303 0.001058142 -0.009236344 -0.001414389 -0.000321271 -0.000155742 -0.001192327 -0.000888781 -0.000231564 -0.000650337 -0.000303672 -0.000169846 -0.005638550 -0.010038586 -0.005274025 -0.000465542 0.000795627 -0.000524509 0.000537036 0.001027578 0.001005132 -0.000340617 -0.000549452 -0.000770401 -0.000946577 0.003181782 -0.000286355 0.000692213 -0.001124170 -0.000257104 -0.000181503 -0.000288381 0.000232018 0.000013312 0.000171580 0.000035598 -0.000012749 0.000068370 0.000030470 -0.000056357 -0.001097963 -0.000211345 0.000339835 -0.000158658 0.000254326 -0.000046869 0.000075824 0.000051647 -0.000057941 0.000042463 -0.000073970 0.000309911 -0.001264801 0.000477374 -0.000030225 0.000100036 0.000018056 -0.000043273 0.000122404 0.000015808 -0.000046555 -0.000408530 -0.000604729 -0.000083722 0.000084254 0.000974976 0.000188074 -0.000222667 -0.000008304 0.000377222 -0.000234172 0.000091011 -0.000015956 -0.001526988 0.000822143 0.000137323 0.000296095 -0.000174533 0.026299908 0.000542618 0.023958897 -0.005007446 0.002367056 -0.003007477 0.026299908 0.004219026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1559.75526935100 -1559.75526955462 -0.000000203612 -1559.75526955660 -0.000000001983 -1559.75526955670 -0.000000000097 -1559.75526955677 -0.000000000072 -1559.75526956 5 1.463782701510e+03 -7.298044271337e+03 2.442262644473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1664900413. IVT= 414607 IEndB= 414607 NGot= 5502926848 MDV= 3861354256 LenX= 3861354256 LenY= 3861224934 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT16266.600S 2022-09-12T13:16:25.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 13 17 21 22 26 30 34 35 37 39 40 C C C C C C C C C C P C C C Au C C C Cl 0.101445 0.073039 -0.019474 -0.012618 0.091453 -0.378338 -0.069621 0.044782 -0.028684 -0.039873 0.647380 -0.028947 -0.031337 -0.027618 -0.210760 -0.021304 -0.065900 0.071982 -0.095606 0.00000 -10.19010 -10.18653 -10.18555 -10.18418 -10.18370 -10.18053 -10.18011 -10.17958 -10.17904 -10.17900 -10.17889 -10.16692 -10.16093 -9.43513 -7.19756 -7.18936 -7.18864 -6.59294 -4.75457 -4.75454 -4.75190 -4.15577 -2.34371 -2.32273 -2.32253 -0.87288 -0.83188 -0.81127 -0.78642 -0.77814 -0.75307 -0.70916 -0.70877 -0.70632 -0.70046 -0.68075 -0.63012 -0.61317 -0.57266 -0.56557 -0.54174 -0.50172 -0.47335 -0.46148 -0.45880 -0.44976 -0.44406 -0.44374 -0.43618 -0.42810 -0.42010 -0.41831 -0.41798 -0.41559 -0.41147 -0.40368 -0.39722 -0.38539 -0.37790 -0.37309 -0.36340 -0.35900 -0.35741 -0.34980 -0.34729 -0.33980 -0.33070 -0.32649 -0.30981 -0.30589 -0.30046 -0.29721 -0.29364 -0.27968 -0.26851 -0.24463 -0.23485 -0.22921 -0.19642 -0.03999 -0.01184 -0.00153 0.00207 0.00421 0.02477 0.03340 0.03793 0.06243 0.06409 0.07173 0.08058 0.10199 0.10638 0.10710 0.11287 0.11532 0.12853 0.13117 0.13425 0.13687 0.14700 0.15022 0.15854 0.16176 0.16253 0.16796 0.17370 0.17750 0.17906 0.18206 0.18902 0.19040 0.19149 0.19858 0.20790 0.21248 0.21623 0.22825 0.23148 0.24112 0.24944 0.26051 0.26409 0.26823 0.28103 0.28665 0.31133 0.31807 0.34925 0.35581 0.36737 0.37764 0.38878 0.40510 0.40782 0.41378 0.42273 0.45501 0.46674 0.47988 0.48543 0.50034 0.51097 0.52687 0.53290 0.54247 0.54980 0.55707 0.56288 0.57422 0.57866 0.58679 0.58875 0.60469 0.61410 0.61749 0.62209 0.62888 0.63088 0.63289 0.63500 0.64195 0.64899 0.66715 0.67297 0.67568 0.68296 0.68571 0.68773 0.70660 0.70745 0.71115 0.71515 0.73788 0.73988 0.74931 0.75373 0.76363 0.76759 0.78907 0.79634 0.80564 0.81533 0.81607 0.82695 0.83262 0.83833 0.84453 0.84845 0.85590 0.86529 0.86770 0.87470 0.88489 0.88716 0.89466 0.90454 0.90686 0.91053 0.91309 0.91599 0.92696 0.92834 0.93078 0.94136 0.94326 0.94993 0.95222 0.95802 0.96209 0.96624 0.97538 0.98055 0.99493 1.01076 1.01780 1.02102 1.02686 1.03178 1.04397 1.06785 1.07481 1.10019 1.10470 1.11375 1.14404 1.14651 1.15636 1.17688 1.18022 1.19967 1.23790 1.26281 1.26987 1.28704 1.29459 1.32998 1.33921 1.34682 1.36309 1.37634 1.40364 1.42279 1.44085 1.45472 1.46550 1.47368 1.50009 1.51328 1.52131 1.54985 1.55859 1.62864 1.63045 1.63437 1.68892 1.69130 1.69331 1.73030 1.74976 1.78033 1.79165 1.79695 1.80942 1.81765 1.82760 1.85507 1.86159 1.87635 1.88778 1.89842 1.91960 1.93238 1.93614 1.95108 1.98200 1.99420 2.01822 2.05688 2.06593 2.08154 2.09201 2.09446 2.10906 2.14017 2.15617 2.17245 2.18663 2.21543 2.21793 2.21896 2.22875 2.24407 2.24710 2.25251 2.25377 2.25585 2.26499 2.26940 2.27522 2.28045 2.29474 2.31672 2.34332 2.34794 2.39776 2.42317 2.44454 2.47942 2.48438 2.52118 2.54831 2.58022 2.62868 2.65534 2.66116 2.68006 2.72752 2.74973 2.76713 2.77729 2.80462 2.88875 2.91142 2.94249 3.02167 3.17328 3.21942 3.44324 43.65005 43.71522 43.93357 87.91719 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 33 34 35 36 37 38 39 40 C C C C H H C C C H H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C Cl 0.098431 0.085348 -0.202997 -0.146872 0.179378 0.136405 0.062672 -0.357725 -0.400537 0.169085 0.160836 0.022100 -0.513714 0.145332 0.160147 0.172852 -0.519151 0.158955 0.156881 0.160109 0.648041 -0.653957 0.197102 0.213069 0.213915 -0.657534 0.197886 0.214850 0.212817 -0.653013 0.213618 0.213939 0.196875 -0.200339 -0.158368 0.137556 -0.203025 0.135296 0.123823 -0.120088 0.00000 1.36251854e+00 -3.36209572e+00 3.88061542e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4632 -8.5456 0.9864 9.2733 -145.7360 -98.4991 -145.8014 -0.2811 -2.7569 -1.4703 -15.7238 31.5131 -15.7892 -0.2811 -2.7569 -1.4703 -34.3298 -301.5942 19.7100 -18.4903 -67.8546 13.5493 -26.1596 -79.4927 -3.2042 -13.4739 -3136.8351 -7145.4433 -614.5007 22.1519 -33.7952 -37.9240 -24.7863 -51.6868 -7.7668 -1807.3772 -677.1665 -1420.9846 -20.4029 -61.2246 -19.4740 0 -1559.7552696 7.026E-9 1.418E-6 -11.6902721,23.4291871,-11.7389149,-0.2090043,-2.0496636,-1.0931438 C01 [X(C16H21Au1Cl1P1)] 1.3625185 -3.3620957 0.3880615 0.000000166 0.000000429 0.000001949 -0.000000325 0.000000192 0.000001065 -0.000000436 0.000000063 0.000001331 -0.000000358 0.000000620 0.000003253 -0.000000608 -0.000000223 0.000000578 -0.000000291 0.000000736 0.000004070 -0.000000358 -0.000000384 0.000000616 0.000000028 0.000000121 -0.000001112 0.000000742 0.000000229 0.000002224 0.000000796 0.000000945 0.000001888 -0.000000401 0.000000470 0.000002504 -0.000002011 0.000000748 0.000001048 -0.000000853 -0.000001717 -0.000000730 -0.000002240 -0.000001124 -0.000000411 -0.000001302 -0.000001268 -0.000001376 -0.000001015 -0.000000750 -0.000001067 -0.000001002 -0.000000405 0.000000718 -0.000000544 -0.000000396 0.000000311 -0.000001469 -0.000000542 0.000001446 -0.000000373 0.000000177 0.000001798 0.000000768 -0.000000150 -0.000001975 0.000000218 -0.000000670 -0.000003249 0.000000336 -0.000000567 -0.000003464 -0.000000540 -0.000000965 -0.000002885 0.000000487 -0.000000624 -0.000003976 0.000000294 -0.000000038 -0.000000919 0.000000405 -0.000000076 -0.000001253 0.000000664 0.000000415 -0.000000051 -0.000000565 -0.000000561 -0.000000825 0.000001949 0.000000717 -0.000002408 0.000002290 0.000000766 -0.000002867 0.000002478 0.000001086 -0.000001773 0.000002151 0.000000826 -0.000002731 0.000000422 -0.000000059 -0.000001326 -0.000000416 0.000000308 0.000002369 -0.000000660 0.000000148 0.000002469 -0.000000123 0.000000647 0.000003213 0.000000068 0.000000911 0.000003864 0.000000998 -0.000000464 -0.000001242 0.000000632 0.000000428 -0.000001076 455.5645109999999 AuxInfo=1/0/N:13,17,4,35,37,3,9,8,39,1,2,12,7,40;22,26,30,21;34/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,12.3,13.3;;/rA:40nC3C3C3C3HHC3C3CHHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3Cl/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;;s13;s13;s13;;s17;s17;s17;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s8s21;s3s4;s35;s1s4;s37;s12s13s17;s8;/rC:2.0285,2.9179,-.3841;1.4239,1.7613,.1442;2.22,.7552,.7018;4.2083,2.0364,.1359;1.7668,-.1224,1.1533;5.2904,2.1368,.1381;-.0527,1.8771,-.028;-.8565,.8023,-.229;.9761,3.8918,-.8709;.9117,3.8746,-1.9702;1.2029,4.9214,-.5787;-.2955,3.3386,-.2212;-2.3531,3.565,1.2182;-2.4612,4.2537,2.0678;-3.3339,3.5039,.7292;-2.1098,2.5725,1.6038;-1.4075,5.5734,.0116;-2.4233,5.8132,-.3318;-1.2478,6.1543,.9315;-.7093,5.9338,-.7473;.0626,-3.506,-.0547;-1.0818,-4.5125,.9728;-.7779,-5.5646,.9669;-1.0735,-4.1368,2;-2.0977,-4.4252,.577;1.7269,-3.8712,.634;1.9135,-4.9502,.6403;2.4879,-3.3726,.0269;1.7881,-3.4858,1.6558;.0538,-4.3431,-1.691;-.9382,-4.247,-2.1417;.784,-3.8627,-2.3486;.3035,-5.4038,-1.5825;-.4345,-1.2163,-.133;3.6112,.8988,.6917;4.2328,.1233,1.1321;3.4131,3.056,-.4018;3.8718,3.9503,-.8172;-1.2949,4.0907,.2822;-2.5607,1.1331,-.7926;/R:/0/N:13,17,22,26,30,4,35,37,3,9,39,1,2,12,7,8,34,40,21/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.4 Gaussian 09 GINC-KIMIK6013 EGARCIA opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 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 0 0 0 0 0 0 0 0 455.5645109999999 AuxInfo=1/0/N:13,17,4,35,37,3,9,8,39,1,2,12,7,40;22,26,30,21;34/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,12.3,13.3;;/rA:40nC3C3C3C3HHC3C3CHHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3Cl/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;;s13;s13;s13;;s17;s17;s17;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s8s21;s3s4;s35;s1s4;s37;s12s13s17;s8;/rC:2.0285,2.9179,-.3841;1.4239,1.7613,.1442;2.22,.7552,.7018;4.2083,2.0364,.1359;1.7668,-.1224,1.1533;5.2904,2.1368,.1381;-.0527,1.8771,-.028;-.8565,.8023,-.229;.9761,3.8918,-.8709;.9117,3.8746,-1.9702;1.2029,4.9214,-.5787;-.2955,3.3386,-.2212;-2.3531,3.565,1.2182;-2.4612,4.2537,2.0678;-3.3339,3.5039,.7292;-2.1098,2.5725,1.6038;-1.4075,5.5734,.0116;-2.4233,5.8132,-.3318;-1.2478,6.1543,.9315;-.7093,5.9338,-.7473;.0626,-3.506,-.0547;-1.0818,-4.5125,.9728;-.7779,-5.5646,.9669;-1.0735,-4.1368,2;-2.0977,-4.4252,.577;1.7269,-3.8712,.634;1.9135,-4.9502,.6403;2.4879,-3.3726,.0269;1.7881,-3.4858,1.6558;.0538,-4.3431,-1.691;-.9382,-4.247,-2.1417;.784,-3.8627,-2.3486;.3035,-5.4038,-1.5825;-.4345,-1.2163,-.133;3.6112,.8988,.6917;4.2328,.1233,1.1321;3.4131,3.056,-.4018;3.8718,3.9503,-.8172;-1.2949,4.0907,.2822;-2.5607,1.1331,-.7926;/R:/0/N:13,17,22,26,30,4,35,37,3,9,39,1,2,12,7,8,34,40,21/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.4 opt freq Redundant internal coordinates found in file. 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 12 12 12 12 1 1 12 12 12 1 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 12 35 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 34.9688527 0 0 0 0 1 1 0 0 0 1 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 3 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-18821.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 13 13 13 17 17 17 17 21 21 21 21 22 22 22 26 26 26 30 30 30 35 37 2 9 37 3 7 5 35 6 35 37 8 12 34 40 10 11 12 39 14 15 16 39 18 19 20 39 22 26 30 34 23 24 25 27 28 29 31 32 33 36 38 1.408 1.5143 1.3916 1.3989 1.4911 1.086 1.3986 1.0868 1.3999 1.4003 1.3571 1.4941 2.0645 1.8252 1.1014 1.094 1.5313 1.3483 1.099 1.0976 1.0922 1.5074 1.0988 1.0996 1.0924 1.5114 1.838 1.8378 1.838 2.3443 1.0951 1.0938 1.0938 1.095 1.0938 1.0938 1.0938 1.0938 1.0951 1.0871 1.0876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 9 1 1 3 2 2 5 6 6 35 2 2 8 7 7 34 1 1 1 10 10 11 7 7 9 14 14 14 15 15 16 18 18 18 19 19 20 22 22 22 26 26 30 21 21 21 23 23 24 21 21 21 27 27 28 21 21 21 31 31 32 3 3 4 1 1 4 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 37 37 37 39 39 39 9 37 37 3 7 7 5 35 35 35 37 37 8 12 12 34 40 40 10 11 12 11 12 12 9 39 39 15 16 39 16 39 39 19 20 39 20 39 39 26 30 34 30 34 34 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 4 36 36 4 38 38 13 17 17 110.5205 120.8954 128.5823 119.7378 108.5456 131.7162 120.6251 119.2977 120.0699 119.9313 119.9315 120.1277 122.8319 104.5843 131.247 130.2711 117.0817 112.4842 110.5757 112.0462 102.0288 107.0611 111.6701 113.5053 105.8599 128.1581 124.9176 106.9466 108.565 109.2998 107.8 111.723 112.3164 106.2859 107.5652 109.8108 108.3043 110.9529 113.6069 104.2137 104.1976 114.9288 104.3219 113.4956 114.461 110.5051 109.3962 109.4076 109.447 109.425 108.6303 110.6331 109.3612 109.3119 109.4992 109.4044 108.5984 109.3353 109.3893 110.6044 108.6057 109.4322 109.442 120.7026 119.5107 119.782 119.2029 120.3987 120.3943 123.8956 122.3835 113.6403 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 8 8 34 34 21 21 3 3 -1 -2 179.7894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.9196 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 9 9 37 37 2 2 2 37 37 37 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 37 37 6 6 35 35 2 2 12 12 2 2 8 8 7 7 7 40 40 40 1 1 10 10 11 11 7 7 9 9 14 14 15 15 16 16 18 18 19 19 20 20 26 26 26 30 30 30 34 34 34 22 22 22 30 30 30 34 34 34 22 22 22 26 26 26 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 9 9 9 9 9 9 37 37 37 37 3 3 3 3 7 7 7 7 35 35 35 35 35 35 35 35 37 37 37 37 8 8 8 8 12 12 12 12 21 21 21 21 21 21 12 12 12 12 12 12 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 3 7 3 7 10 11 12 10 11 12 4 38 4 38 5 35 5 35 8 12 8 12 4 36 4 36 3 36 3 36 1 38 1 38 34 40 34 40 9 39 9 39 22 26 30 22 26 30 7 39 7 39 7 39 13 17 13 17 12 17 12 17 12 17 12 13 12 13 12 13 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 -177.3285 2.8634 2.2327 -177.5755 -104.0851 136.5662 14.8139 76.3966 -42.9521 -164.7044 -1.1044 179.6335 178.3698 -0.8923 177.2451 -1.773 -2.9986 177.9833 148.1809 -19.9586 -31.5959 160.2646 0.2373 179.4552 -178.7864 0.4315 179.7694 0.5536 0.8889 -178.3269 -179.3326 -0.0705 -0.4521 178.81 8.4372 -166.5217 173.0971 -1.8618 29.0213 -139.4988 -137.6998 53.7801 129.9884 9.9175 -109.4061 -55.4312 -175.502 65.1744 -26.6889 142.3086 91.4318 -99.5708 -147.4314 21.566 2.8412 179.3659 -163.6568 12.868 132.2498 -44.5469 -109.5883 73.6151 11.6931 -165.1036 129.8232 -53.3253 -112.9754 63.876 9.3254 -173.8232 -54.5757 65.9894 -175.1209 54.5295 175.0946 -66.0157 -179.4132 -58.8481 60.0416 54.7805 175.4686 -65.7582 -54.2333 66.4548 -174.772 -179.4715 -58.7834 59.9898 66.32 -174.8673 -54.2502 175.3456 -65.8417 54.7754 -60.0311 58.7817 179.3987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00111 0.00148 0.00170 0.00213 0.00237 0.00399 0.00485 0.00827 0.00959 0.01071 0.01426 0.01671 0.01729 0.01738 0.01905 0.01955 0.02033 0.02097 0.02380 0.02450 0.02770 0.02805 0.02979 0.03547 0.04030 0.04051 0.04167 0.04212 0.04235 0.04683 0.04765 0.05368 0.05696 0.05785 0.06056 0.06154 0.06304 0.06948 0.07301 0.07542 0.08263 0.08614 0.09128 0.09943 0.10133 0.11078 0.11394 0.11405 0.11441 0.11573 0.11650 0.12371 0.12452 0.12466 0.12635 0.12699 0.12824 0.14037 0.14391 0.14729 0.14801 0.15103 0.15167 0.15247 0.15762 0.16110 0.17032 0.17835 0.18602 0.19214 0.19283 0.20318 0.21511 0.21577 0.21668 0.22142 0.23044 0.23298 0.24156 0.28569 0.28865 0.29412 0.30573 0.32301 0.32590 0.32732 0.32946 0.33291 0.33890 0.34142 0.34193 0.34207 0.34226 0.34456 0.34483 0.34503 0.34682 0.34999 0.35015 0.35026 0.35258 0.35679 0.35771 0.35996 0.36154 0.37084 0.39249 0.41482 0.45247 0.46792 0.50466 0.54844 0.60522 0.71932 Angle between quadratic step and forces= 80.31 degrees. 1 2 0.00011328 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.66071 2.86152 2.62981 2.64345 2.81785 2.05226 2.64301 2.05371 2.64536 2.64617 2.56452 2.82352 3.90127 3.44913 2.08132 2.06737 2.89375 2.54788 2.07681 2.07425 2.06405 2.84862 2.07647 2.07795 2.06429 2.85606 3.47340 3.47289 3.47338 4.43016 2.06945 2.06703 2.06691 2.06923 2.06696 2.06708 2.06701 2.06696 2.06940 2.05431 2.05517 1.92895 2.11002 2.24419 2.08982 1.89448 2.29888 2.10531 2.08214 2.09561 2.09320 2.09320 2.09662 2.14382 1.82534 2.29069 2.27366 2.04346 1.96322 1.92991 1.95557 1.78074 1.86857 1.94901 1.98104 1.84760 2.23678 2.18022 1.86657 1.89482 1.90764 1.88147 1.94993 1.96029 1.85504 1.87737 1.91656 1.89027 1.93649 1.98281 1.81887 1.81859 2.00589 1.82076 1.98087 1.99772 1.92868 1.90932 1.90952 1.91021 1.90983 1.89596 1.93091 1.90871 1.90785 1.91112 1.90947 1.89540 1.90826 1.90920 1.93041 1.89553 1.90995 1.91012 2.10666 2.08586 2.09059 2.08048 2.10135 2.10128 2.16239 2.13599 1.98340 3.13792 3.15764 -3.09497 0.04998 0.03897 -3.09928 -1.81663 2.38353 0.25855 1.33337 -0.74966 -2.87463 -0.01928 3.13520 3.11314 -0.01557 3.09351 -0.03094 -0.05234 3.10639 2.58624 -0.34834 -0.55145 2.79714 0.00414 3.13208 -3.12041 0.00753 3.13757 0.00966 0.01552 -3.11239 -3.12994 -0.00123 -0.00789 3.12082 0.14726 -2.90635 3.02111 -0.03249 0.50652 -2.43471 -2.40332 0.93864 2.26872 0.17309 -1.90950 -0.96746 -3.06309 1.13751 -0.46581 2.48375 1.59579 -1.73784 -2.57316 0.37640 0.04959 3.13053 -2.85635 0.22459 2.30819 -0.77749 -1.91268 1.28483 0.20408 -2.88160 2.26584 -0.93070 -1.97179 1.11485 0.16276 -3.03379 -0.95253 1.15173 -3.05644 0.95172 3.05598 -1.15219 -3.13135 -1.02709 1.04792 0.95610 3.06250 -1.14770 -0.94655 1.15986 -3.05035 -3.13237 -1.02596 1.04702 1.15750 -3.05201 -0.94684 3.06036 -1.14915 0.95601 -1.04774 1.02593 3.13110 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00013 0.00013 0.00012 0.00014 0.00014 0.00013 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00013 0.00013 0.00012 0.00014 0.00014 0.00013 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 2.66071 2.86152 2.62981 2.64345 2.81785 2.05226 2.64300 2.05371 2.64536 2.64617 2.56452 2.82353 3.90127 3.44913 2.08132 2.06737 2.89375 2.54788 2.07681 2.07425 2.06405 2.84862 2.07647 2.07795 2.06429 2.85606 3.47340 3.47289 3.47338 4.43016 2.06945 2.06703 2.06691 2.06923 2.06696 2.06708 2.06701 2.06696 2.06940 2.05431 2.05517 1.92895 2.11002 2.24418 2.08982 1.89448 2.29888 2.10531 2.08214 2.09561 2.09320 2.09320 2.09662 2.14382 1.82534 2.29069 2.27366 2.04346 1.96322 1.92991 1.95558 1.78074 1.86857 1.94901 1.98104 1.84761 2.23678 2.18022 1.86657 1.89482 1.90764 1.88146 1.94994 1.96028 1.85504 1.87737 1.91656 1.89027 1.93649 1.98282 1.81887 1.81859 2.00588 1.82077 1.98088 1.99772 1.92868 1.90932 1.90952 1.91021 1.90983 1.89596 1.93091 1.90872 1.90785 1.91112 1.90947 1.89540 1.90826 1.90921 1.93041 1.89553 1.90995 1.91012 2.10666 2.08586 2.09059 2.08048 2.10135 2.10128 2.16238 2.13600 1.98340 3.13793 3.15764 -3.09497 0.04997 0.03897 -3.09928 -1.81664 2.38352 0.25854 1.33336 -0.74966 -2.87464 -0.01928 3.13520 3.11314 -0.01557 3.09351 -0.03094 -0.05233 3.10640 2.58626 -0.34833 -0.55144 2.79715 0.00414 3.13208 -3.12041 0.00753 3.13757 0.00966 0.01551 -3.11239 -3.12994 -0.00123 -0.00789 3.12082 0.14727 -2.90635 3.02113 -0.03249 0.50650 -2.43473 -2.40333 0.93862 2.26885 0.17322 -1.90938 -0.96731 -3.06295 1.13764 -0.46580 2.48377 1.59580 -1.73782 -2.57315 0.37641 0.04960 3.13053 -2.85634 0.22460 2.30824 -0.77744 -1.91262 1.28488 0.20413 -2.88155 2.26581 -0.93074 -1.97183 1.11481 0.16272 -3.03382 -0.95252 1.15174 -3.05643 0.95173 3.05599 -1.15218 -3.13135 -1.02710 1.04792 0.95613 3.06254 -1.14766 -0.94652 1.15989 -3.05031 -3.13234 -1.02593 1.04705 1.15748 -3.05203 -0.94687 3.06033 -1.14918 0.95599 -1.04775 1.02592 3.13109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000578 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.120164e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 13 13 13 13 17 17 17 17 21 21 21 21 22 22 22 26 26 26 30 30 30 35 37 2 9 37 3 7 5 35 6 35 37 8 12 34 40 10 11 12 39 14 15 16 39 18 19 20 39 22 26 30 34 23 24 25 27 28 29 31 32 33 36 38 1.408 1.5143 1.3916 1.3989 1.4911 1.086 1.3986 1.0868 1.3999 1.4003 1.3571 1.4941 2.0645 1.8252 1.1014 1.094 1.5313 1.3483 1.099 1.0976 1.0922 1.5074 1.0988 1.0996 1.0924 1.5114 1.838 1.8378 1.838 2.3443 1.0951 1.0938 1.0938 1.095 1.0938 1.0938 1.0938 1.0938 1.0951 1.0871 1.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 9 1 1 3 2 2 5 6 6 35 2 2 8 7 7 34 1 1 1 10 10 11 7 7 9 14 14 14 15 15 16 18 18 18 19 19 20 22 22 22 26 26 30 21 21 21 23 23 24 21 21 21 27 27 28 21 21 21 31 31 32 3 3 4 1 1 4 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 37 37 37 39 39 39 9 37 37 3 7 7 5 35 35 35 37 37 8 12 12 34 40 40 10 11 12 11 12 12 9 39 39 15 16 39 16 39 39 19 20 39 20 39 39 26 30 34 30 34 34 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 4 36 36 4 38 38 13 17 17 110.5205 120.8954 128.5823 119.7378 108.5456 131.7162 120.6251 119.2977 120.0699 119.9313 119.9315 120.1277 122.8319 104.5843 131.247 130.2711 117.0817 112.4842 110.5757 112.0462 102.0288 107.0611 111.6701 113.5053 105.8599 128.1581 124.9176 106.9466 108.565 109.2998 107.8 111.723 112.3164 106.2859 107.5652 109.8108 108.3043 110.9529 113.6069 104.2137 104.1976 114.9288 104.3219 113.4956 114.461 110.5051 109.3962 109.4076 109.447 109.425 108.6303 110.6331 109.3612 109.3119 109.4992 109.4044 108.5984 109.3353 109.3893 110.6044 108.6057 109.4322 109.442 120.7026 119.5107 119.782 119.2029 120.3987 120.3943 123.8956 122.3835 113.6403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 8 34 21 3 -1 179.7894 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 37 37 2 2 2 37 37 37 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 37 37 6 6 35 35 2 2 12 12 2 2 8 8 7 7 7 40 40 40 1 1 10 10 11 11 7 7 9 9 14 14 15 15 16 16 18 18 19 19 20 20 26 26 26 30 30 30 34 34 34 22 22 22 30 30 30 34 34 34 22 22 22 26 26 26 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 9 9 9 9 9 9 37 37 37 37 3 3 3 3 7 7 7 7 35 35 35 35 35 35 35 35 37 37 37 37 8 8 8 8 12 12 12 12 21 21 21 21 21 21 12 12 12 12 12 12 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 3 7 3 7 10 11 12 10 11 12 4 38 4 38 5 35 5 35 8 12 8 12 4 36 4 36 3 36 3 36 1 38 1 38 34 40 34 40 9 39 9 39 22 26 30 22 26 30 7 39 7 39 7 39 13 17 13 17 12 17 12 17 12 17 12 13 12 13 12 13 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 -177.3285 2.8634 2.2327 -177.5755 -104.0851 136.5662 14.8139 76.3966 -42.9521 -164.7044 -1.1044 179.6335 178.3698 -0.8923 177.2451 -1.773 -2.9986 177.9833 148.1809 -19.9586 -31.5959 160.2646 0.2373 179.4552 -178.7864 0.4315 179.7694 0.5536 0.8889 -178.3269 -179.3326 -0.0705 -0.4521 178.81 8.4372 -166.5217 173.0971 -1.8618 29.0213 -139.4988 -137.6998 53.7801 129.9884 9.9175 -109.4061 -55.4312 -175.502 65.1744 -26.6889 142.3086 91.4318 -99.5708 -147.4314 21.566 2.8412 179.3659 -163.6568 12.868 132.2498 -44.5469 -109.5883 73.6151 11.6931 -165.1036 129.8232 -53.3253 -112.9754 63.876 9.3254 -173.8232 -54.5757 65.9894 -175.1209 54.5295 175.0946 -66.0157 -179.4132 -58.8481 60.0416 54.7805 175.4686 -65.7582 -54.2333 66.4548 -174.772 -179.4715 -58.7834 59.9898 66.32 -174.8673 -54.2502 175.3456 -65.8417 54.7754 -60.0311 58.7817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0448927187 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.407988 0.000000 2.427581 1.398851 0.000000 2.408113 2.797939 2.432089 0.000000 3.416947 2.164252 1.086010 3.414152 0.000000 3.394575 3.884693 3.413796 1.086777 4.307015 0.000000 2.354034 1.491142 2.637492 4.267121 2.950245 5.352011 0.000000 3.580960 2.501896 3.214621 5.225781 3.106097 6.300858 1.357084 0.000000 1.514253 2.402112 3.722747 3.860475 4.564674 4.765685 2.414111 3.649045 0.000000 2.162934 3.033043 4.310681 4.322301 5.144268 5.161244 2.948255 3.949345 1.101387 0.000000 2.175646 3.249296 4.475640 4.226855 5.362618 4.997598 3.338824 4.618501 1.094007 1.765484 0.000000 2.367352 2.361781 3.722052 4.701842 4.256875 5.725031 1.494145 2.597666 1.531309 2.191695 2.208633 0.000000 4.710061 4.321262 5.392155 6.823519 5.529490 7.850515 3.113595 3.459355 3.943927 4.573933 4.208776 2.521328 0.000000 5.287072 5.000659 6.001567 7.289060 6.153245 8.263922 3.980194 4.445540 4.536667 5.274992 4.568920 3.281343 1.099000 0.000000 5.508031 5.100614 6.196942 7.706541 6.272733 8.752034 3.739862 3.788713 4.613784 5.044775 4.929789 3.187923 1.097644 1.765178 0.000000 4.603979 3.908452 4.781582 6.508511 4.742753 7.556572 2.716332 2.839699 4.169805 4.857843 4.610269 2.685049 1.092246 1.779089 1.769413 0.000000 4.360485 4.750443 6.070399 6.637952 6.619776 7.529151 3.936989 4.808826 3.047566 3.491683 2.754528 2.506958 2.526597 2.660811 2.917061 3.468969 0.000000 5.310744 5.607688 6.943491 7.645997 7.415793 8.557976 4.604931 5.251148 3.941856 4.191038 3.742413 3.265490 2.731610 2.862107 2.699634 3.787740 1.098822 0.000000 4.789402 5.201545 6.420880 6.881722 6.966564 7.714762 4.543488 5.490293 3.648630 4.275500 3.131491 3.187983 2.829841 2.524984 3.378980 3.744845 1.099603 1.759035 0.000000 4.089352 4.770268 6.123592 6.336571 6.813280 7.155260 4.172012 5.159726 2.650548 2.891947 2.170186 2.680101 3.489494 3.717085 3.869583 4.334465 1.092375 1.767820 1.776767 0.000000 6.726061 5.443969 4.835766 6.923986 3.976479 7.694697 5.384342 4.408677 7.498536 7.672237 8.520317 6.856002 7.579935 8.431340 7.828727 6.664709 9.197855 9.649025 9.798453 9.496591 0.000000 8.168627 6.806296 6.222899 8.460158 5.236460 9.247450 6.548844 5.453649 8.846842 9.109272 9.829841 7.980254 8.180677 8.941409 8.330295 7.186996 10.136837 10.493898 10.668135 10.593545 1.838045 0.000000 9.036249 7.693693 6.999822 9.128410 6.010635 9.839834 7.542798 6.478700 9.791687 10.028927 10.782776 8.995086 9.267939 10.022212 9.424795 8.269967 11.196584 11.569269 11.728302 11.625673 2.447005 1.095105 0.000000 8.066890 6.668422 6.038529 8.335484 4.989928 9.128164 6.428146 5.423099 8.769297 9.158899 9.689273 7.837135 7.846444 8.504749 8.068700 6.800416 9.917288 10.308311 10.347809 10.444947 2.431096 1.093824 1.786987 0.000000 8.477618 7.131699 6.744964 9.039488 5.812099 9.891223 6.653273 5.432902 8.984231 9.188613 9.979366 8.010092 8.019956 8.813495 8.026261 7.072635 10.038280 10.283762 10.619408 10.535166 2.431207 1.093762 1.786693 1.776841 0.000000 6.871704 5.661883 4.653180 6.426997 3.784888 7.002960 6.053766 5.409312 7.943128 8.212450 8.891340 7.536818 8.502130 9.252614 8.945008 7.561949 9.970589 10.580420 10.461723 10.197149 1.837773 2.900800 3.041697 3.127052 3.864886 0.000000 7.935352 6.747557 5.713975 7.371111 4.857214 7.866446 7.136104 6.443600 9.019056 9.257170 9.971930 8.621282 9.541890 10.290190 9.950625 8.585283 11.053057 11.644903 11.549340 11.281221 2.448394 3.045348 2.779891 3.381224 4.045940 1.094987 0.000000 6.320666 5.244288 4.191225 5.677092 3.514663 6.182233 5.832381 5.355424 7.474184 7.680810 8.414794 7.269774 8.543186 9.317717 9.037321 7.679228 9.757313 10.422472 10.273008 9.870703 2.430349 3.864839 4.043973 4.142534 4.736911 1.093789 1.787437 0.000000 6.725134 5.472650 4.368458 6.217974 3.400872 6.795880 5.914786 5.379117 7.840499 8.251815 8.718808 7.378222 8.188797 8.838951 8.714927 7.204190 9.746029 10.399956 10.132756 10.037027 2.429719 3.123599 3.373404 2.954766 4.140713 1.093849 1.786441 1.776527 0.000000 7.637409 6.519869 6.034145 7.829160 5.370189 8.529754 6.439510 5.425983 8.326901 8.267085 9.401538 7.828894 8.763328 9.713887 8.883110 7.960114 10.167165 10.542025 10.897991 10.348339 1.838034 2.900689 3.041067 3.864813 3.127237 2.902922 3.043303 3.133305 3.865696 0.000000 7.951459 6.848621 6.563637 8.435308 5.931777 9.205705 6.538734 5.399978 8.456887 8.331323 9.543892 7.851269 8.620807 9.607344 8.605646 7.868104 10.064589 10.328982 10.850125 10.278359 2.430251 3.129054 3.380106 4.145356 2.960998 3.866210 4.045474 4.147894 4.736316 1.093816 0.000000 7.168292 6.184833 5.717692 7.259336 5.217175 7.904755 6.247338 5.380100 7.896358 7.747554 8.970385 7.586143 8.816699 9.793429 8.983087 8.087476 9.970545 10.391159 10.734302 10.038160 2.430969 3.864566 4.040836 4.736604 4.144817 3.128030 3.375176 2.964169 4.145533 1.093790 1.776583 0.000000 8.582759 7.454925 6.842915 8.576620 6.125362 9.202800 7.453502 6.457055 9.347088 9.306424 10.412844 8.868074 9.764347 10.688163 9.895561 8.921844 11.223546 11.611261 11.929624 11.413389 2.448310 3.040239 2.773948 4.041782 3.374466 3.047570 2.781898 3.389377 4.045952 1.095077 1.786794 1.786880 0.000000 4.818856 3.520898 3.410348 5.675256 2.774391 6.640181 3.118604 2.064465 5.350430 5.577174 6.367986 4.557911 5.326167 6.234749 5.606244 4.492040 6.860569 7.308118 7.491295 7.181708 2.344340 3.536489 4.498361 3.672481 3.683339 3.508367 4.478093 3.635372 3.645664 3.527431 3.670592 3.660154 4.492351 0.000000 2.781926 2.414061 1.398618 1.399863 2.158164 2.158444 3.859932 4.562638 4.282929 4.819593 4.857487 4.695560 6.554328 7.072672 7.417724 6.030193 6.892117 7.849478 7.161473 6.788843 5.705430 7.168386 7.817618 7.001057 7.807006 5.129092 6.090616 4.466414 4.845468 6.768298 7.429917 6.317290 7.472396 4.639165 0.000000 3.868827 3.398324 2.153091 2.157114 2.478277 2.482103 4.773576 5.311770 5.368412 5.892913 5.926997 5.716227 7.431535 7.921202 8.297362 6.815431 7.922877 8.878194 8.151667 7.856113 5.654235 7.054132 7.581927 6.859853 7.814819 4.741726 5.600073 4.060445 4.390517 6.736604 7.520305 6.316393 7.304625 5.017853 1.087097 0.000000 1.391633 2.435421 2.816894 1.400291 3.902635 2.158832 3.679879 4.831046 2.618773 3.063904 2.897661 3.723763 6.011106 6.483897 6.855866 5.895689 5.454043 6.455359 5.753350 5.039413 7.376035 8.909314 9.682549 8.810993 9.343160 7.204347 8.211777 6.508949 7.047687 8.227607 8.677205 7.653107 9.090250 5.755795 2.426563 3.409576 0.000000 2.156637 3.421706 3.904394 2.164390 4.990043 2.492801 4.508050 5.710757 2.896778 3.177624 2.850068 4.253861 6.560540 6.965729 7.383290 6.598405 5.584946 6.582875 5.841657 4.992503 8.407590 9.968013 10.739428 9.889023 10.379151 8.239128 9.229183 7.500177 8.108887 9.171751 9.596084 8.539441 10.040845 6.760639 3.414132 4.310016 1.087551 0.000000 3.586670 3.582930 4.863755 5.875934 5.280444 6.870594 2.557267 3.356678 2.554673 3.160540 2.769480 1.348281 1.507426 2.138977 2.168402 2.171576 1.511362 2.148793 2.163778 2.190843 7.724389 8.633539 9.693350 8.407824 8.558715 8.523364 9.600015 8.371146 8.294343 8.765965 8.690183 8.631275 9.807068 5.392318 5.867338 6.856989 4.868684 5.284196 0.000000 4.941007 4.141242 5.023109 6.891884 4.908207 7.969601 2.725501 1.825203 4.486178 4.578250 5.344340 3.212838 3.162417 4.234425 2.921373 2.831656 4.657578 4.704740 5.468858 5.145575 5.380278 6.097264 7.150752 6.146707 5.743194 6.742549 7.686251 6.816281 6.800125 6.134485 5.779067 6.210124 7.180459 3.236574 6.352233 7.132756 6.287888 7.022430 3.391928 0.000000 0.3725250 0.1524760 0.1157260 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 355 355 355 355 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1559.75526955677 -1559.75526956 1 1.463782698011e+03 -7.298044269399e+03 2.442262646034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1664900413. IVT= 414607 IEndB= 414607 NGot= 5502926848 MDV= 3861354256 LenX= 3861354256 LenY= 3861224934 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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= 5502926106 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1664498276. 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 3.37D+02 8.44D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 3.52D+01 1.02D+00. 120 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 7.36D-01 1.09D-01. 120 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 2.34D-03 5.24D-03. 120 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 3.44D-06 2.69D-04. 88 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 3.46D-09 5.70D-06. 13 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 2.95D-12 1.87D-07. 3 vectors produced by pass 7 Test12= 2.13D-14 1.00D-09 XBig12= 2.99D-15 5.06D-09. 2 vectors produced by pass 8 Test12= 2.13D-14 1.00D-09 XBig12= 4.08D-17 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 706 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.490 -3.497 398.328 3.325 -13.707 212.701 430.190 -1.724 422.697 5.969 -21.542 261.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5326.400S 2022-09-12T13:20:56.000 -10.19010 -10.18653 -10.18556 -10.18418 -10.18370 -10.18053 -10.18011 -10.17958 -10.17904 -10.17900 -10.17889 -10.16692 -10.16093 -9.43513 -7.19756 -7.18936 -7.18864 -6.59294 -4.75457 -4.75454 -4.75190 -4.15577 -2.34371 -2.32273 -2.32253 -0.87288 -0.83188 -0.81127 -0.78642 -0.77814 -0.75307 -0.70916 -0.70877 -0.70632 -0.70046 -0.68075 -0.63012 -0.61317 -0.57266 -0.56557 -0.54174 -0.50172 -0.47335 -0.46148 -0.45880 -0.44976 -0.44406 -0.44374 -0.43618 -0.42810 -0.42010 -0.41831 -0.41798 -0.41559 -0.41147 -0.40368 -0.39722 -0.38539 -0.37790 -0.37309 -0.36340 -0.35900 -0.35741 -0.34980 -0.34729 -0.33980 -0.33070 -0.32649 -0.30981 -0.30589 -0.30046 -0.29721 -0.29364 -0.27968 -0.26851 -0.24463 -0.23485 -0.22921 -0.19642 -0.03999 -0.01184 -0.00153 0.00207 0.00421 0.02477 0.03340 0.03793 0.06243 0.06409 0.07173 0.08058 0.10199 0.10638 0.10710 0.11287 0.11532 0.12853 0.13117 0.13425 0.13687 0.14700 0.15022 0.15854 0.16176 0.16253 0.16796 0.17370 0.17750 0.17906 0.18206 0.18902 0.19040 0.19149 0.19858 0.20790 0.21248 0.21623 0.22825 0.23148 0.24112 0.24944 0.26051 0.26409 0.26823 0.28103 0.28665 0.31133 0.31807 0.34925 0.35581 0.36737 0.37764 0.38878 0.40510 0.40782 0.41378 0.42273 0.45501 0.46674 0.47988 0.48543 0.50034 0.51097 0.52687 0.53290 0.54247 0.54980 0.55707 0.56288 0.57422 0.57866 0.58679 0.58875 0.60469 0.61410 0.61749 0.62209 0.62888 0.63088 0.63289 0.63500 0.64195 0.64899 0.66715 0.67297 0.67568 0.68296 0.68571 0.68773 0.70660 0.70745 0.71115 0.71515 0.73788 0.73988 0.74931 0.75373 0.76363 0.76759 0.78907 0.79634 0.80564 0.81533 0.81607 0.82695 0.83262 0.83833 0.84453 0.84845 0.85590 0.86529 0.86770 0.87470 0.88489 0.88716 0.89466 0.90454 0.90686 0.91053 0.91309 0.91599 0.92696 0.92834 0.93078 0.94136 0.94326 0.94993 0.95222 0.95802 0.96209 0.96624 0.97538 0.98055 0.99493 1.01076 1.01780 1.02102 1.02686 1.03178 1.04397 1.06785 1.07481 1.10019 1.10470 1.11375 1.14404 1.14651 1.15636 1.17688 1.18022 1.19967 1.23790 1.26281 1.26987 1.28704 1.29459 1.32998 1.33921 1.34682 1.36309 1.37634 1.40364 1.42279 1.44085 1.45472 1.46550 1.47368 1.50009 1.51328 1.52131 1.54985 1.55859 1.62864 1.63045 1.63437 1.68892 1.69130 1.69331 1.73030 1.74976 1.78033 1.79165 1.79695 1.80942 1.81765 1.82760 1.85507 1.86159 1.87635 1.88778 1.89842 1.91960 1.93238 1.93614 1.95108 1.98200 1.99420 2.01822 2.05688 2.06593 2.08154 2.09201 2.09446 2.10906 2.14017 2.15617 2.17245 2.18663 2.21543 2.21793 2.21896 2.22875 2.24407 2.24710 2.25251 2.25377 2.25585 2.26499 2.26940 2.27522 2.28045 2.29474 2.31672 2.34332 2.34794 2.39776 2.42317 2.44454 2.47942 2.48438 2.52118 2.54831 2.58022 2.62868 2.65534 2.66116 2.68006 2.72752 2.74973 2.76713 2.77729 2.80462 2.88875 2.91142 2.94249 3.02167 3.17328 3.21942 3.44324 43.65005 43.71522 43.93357 87.91719 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 33 34 35 36 37 38 39 40 C C C C H H C C C H H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C Cl 0.098431 0.085348 -0.202996 -0.146871 0.179378 0.136405 0.062669 -0.357723 -0.400536 0.169085 0.160836 0.022100 -0.513715 0.145333 0.160148 0.172852 -0.519150 0.158955 0.156880 0.160109 0.648041 -0.653958 0.197102 0.213069 0.213915 -0.657535 0.197886 0.214850 0.212817 -0.653011 0.213618 0.213938 0.196875 -0.200339 -0.158367 0.137556 -0.203026 0.135296 0.123825 -0.120088 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 13 17 21 22 26 30 34 35 37 39 40 C C C C C C C C C C P C C C Au C C C Cl 0.098431 0.085348 -0.023618 -0.010467 0.062669 -0.357723 -0.070616 0.022100 -0.035383 -0.043206 0.648041 -0.029872 -0.031982 -0.028581 -0.200339 -0.020811 -0.067730 0.123825 -0.120088 0.00000 1.36251638e+00 -3.36209906e+00 3.88060460e-01 3.71489669e+02 -3.49657548e+00 3.98328360e+02 3.32545192e+00 -1.37069616e+01 2.12701429e+02 -4.2004 -1.8115 -0.0008 0.0016 0.0018 5.3329 22.0840 29.4875 33.5339 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8358 28.1366 33.2931 56.3774 68.3057 83.1730 98.0618 116.1959 136.1539 146.4631 154.5386 168.4827 183.2728 190.0248 195.0565 203.9817 209.5539 227.4146 237.1474 246.7649 255.3900 265.8094 277.5228 308.4360 344.2136 347.3949 380.2348 397.3833 433.6383 456.3919 507.9212 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