Gaussian 09 GINC-KIMIK6015 EGARCIA opt freq EM64L-G09RevD.01 19-Oct-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p opt=(maxstep=17) freq=noraman b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=512) 236.04309999999998 1 1 AuxInfo=1/0/N:14,25,4,18,20,3,8,22,13,1,2,11,7,24/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3/rA:28nC3C3C3C3HHC3CHHCHC3CHHHC3HC3HC3HBrCHHH/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s14;s3s4;s18;s1s4;s20;s7;s22;s22;s13;s25;s25;s25;/rC:.4975,-2.0716,-.6372;-.6175,-1.4697,-.0242;-1.5763,-2.275,.6066;-.315,-4.2551,-.0225;-2.4258,-1.8253,1.1126;-.2022,-5.336,-.0142;-.5208,.0007,-.1561;1.4019,-1.0326,-1.2533;1.291,-1.0259,-2.346;2.4602,-1.22,-1.0415;.8967,.3149,-.6419;.8652,1.0901,-1.4147;1.8421,.7933,.4572;1.5514,.221,1.8229;1.6945,-.8683,1.8181;2.1998,.6497,2.5934;.5077,.397,2.1166;-1.4218,-3.6626,.5994;-2.1618,-4.2871,1.0934;.652,-3.456,-.6411;1.5185,-3.9099,-1.1164;-1.5121,.8855,.0793;-2.4264,.4107,.3683;-1.0299,2.7161,-.1745;2.9633,1.7997,.219;2.8486,2.6265,.8883;3.9082,1.3286,.3927;2.9197,2.1498,-.7912; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-81657.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p opt=(maxstep=17) freq=noraman b3lyp genecp scrf=(solvent=dichlorome 1/8=17,14=-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=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=17,14=-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=17,14=-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 12 12 12 12 1 1 12 12 1 1 12 1 12 12 1 1 1 12 1 12 1 12 1 79 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 0 0 1 1 1 0 1 0 1 0 1 3 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 11 11 13 13 14 14 14 18 20 22 22 25 25 25 2 8 20 3 7 5 18 6 18 20 11 22 9 10 11 12 13 14 25 15 16 17 19 21 23 24 26 27 28 1.4076 1.509 1.393 1.4021 1.4795 1.0862 1.3962 1.0868 1.401 1.3987 1.531 1.3494 1.0983 1.0954 1.5636 1.095 1.5266 1.5091 1.5253 1.0988 1.0945 1.0984 1.0871 1.0875 1.07 1.91 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 8 1 1 3 2 2 5 6 6 18 2 2 11 1 1 1 9 9 10 7 7 7 8 8 12 11 11 14 13 13 13 15 15 16 3 3 4 1 1 4 7 7 23 13 13 13 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 14 14 14 14 14 14 18 18 18 20 20 20 22 22 22 25 25 25 25 25 25 8 20 20 3 7 7 5 18 18 18 20 20 11 22 22 9 10 11 10 11 11 8 12 13 12 13 13 14 25 25 15 16 17 16 17 17 4 19 19 4 21 21 23 24 24 26 27 28 27 28 28 110.9871 120.9365 128.0704 119.4733 109.533 130.9743 120.4359 119.5247 120.0316 119.9497 119.9897 120.0569 107.0268 126.0192 126.9364 110.4801 112.4806 103.8926 106.9127 110.5566 112.5767 104.2594 110.0322 114.1583 110.086 110.5782 107.7022 114.4178 123.3352 122.2194 110.2998 111.9885 111.3672 108.3119 106.4873 108.1777 120.6697 119.5524 119.7727 119.3317 120.2943 120.3734 112.5742 114.8222 132.6018 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 20 20 2 2 2 20 20 20 2 2 8 8 1 1 7 7 1 1 3 3 2 2 5 5 6 6 20 20 6 6 18 18 2 2 2 22 22 22 2 2 11 11 1 1 1 9 9 9 10 10 10 7 7 8 8 12 12 11 11 11 25 25 25 11 11 11 14 14 14 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 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 2 2 2 2 8 8 8 8 8 8 20 20 20 20 3 3 3 3 7 7 7 7 18 18 18 18 18 18 18 18 20 20 20 20 11 11 11 11 11 11 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 25 25 25 25 25 25 3 7 3 7 9 10 11 9 10 11 4 21 4 21 5 18 5 18 11 22 11 22 4 19 4 19 3 19 3 19 1 21 1 21 8 12 13 8 12 13 23 24 23 24 7 12 13 7 12 13 7 12 13 14 25 14 25 14 25 15 16 17 15 16 17 26 27 28 26 27 28 -179.9713 -1.398 0.8541 179.4274 -104.9358 135.6817 13.6515 74.1649 -45.2176 -167.2478 -0.1842 -179.8923 -179.2053 1.0866 177.9972 -0.9873 -0.2219 -179.2063 -11.9184 166.6392 166.4365 -15.0059 0.47 179.6368 -178.5186 0.6482 179.5075 0.3426 0.2028 -178.9622 -179.6497 0.0582 -0.3452 179.3627 19.6675 137.6906 -101.0939 -158.873 -40.8499 80.3656 -1.0266 179.3976 177.2479 -2.328 -19.854 -137.8401 103.2708 98.6807 -19.3055 -138.1945 -141.8204 100.1934 -18.6956 30.9443 -147.1794 -86.2337 95.6426 153.4413 -24.6824 63.8375 -175.456 -54.1742 -118.0154 2.6911 123.9729 124.2145 -115.7855 4.2145 -53.7661 66.234 -173.766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1.70e-01 1.00e-07 1.00e-06 161 168 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 38 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00129 0.00382 0.00779 0.01309 0.01376 0.01596 0.01723 0.01989 0.02090 0.02097 0.02119 0.02129 0.02152 0.02193 0.02837 0.03818 0.03940 0.04345 0.04801 0.05072 0.05635 0.05740 0.06279 0.06337 0.07080 0.07490 0.08187 0.12097 0.12643 0.14723 0.15341 0.15538 0.15984 0.16001 0.16014 0.16078 0.16218 0.16383 0.16666 0.18232 0.19667 0.20514 0.21885 0.22194 0.22760 0.23657 0.24888 0.25784 0.26175 0.26706 0.29516 0.30438 0.32107 0.33322 0.33690 0.33818 0.33985 0.34340 0.34833 0.35081 0.35117 0.35164 0.35256 0.35380 0.36447 0.36648 0.37101 0.37240 0.37860 0.39506 0.40672 0.42066 0.44094 0.45864 0.45987 0.48131 0.58841 -1.17397432e-09 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 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 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 2.65279 2.84465 2.63411 2.64615 2.77193 2.05174 2.63397 2.05180 2.65166 2.63951 2.87747 2.52881 2.06636 2.07532 3.04845 2.06339 2.76288 2.77739 2.77492 2.07284 2.05927 2.08699 2.05177 2.05211 2.04608 3.60869 2.09227 2.06558 2.06338 1.96474 2.11030 2.20806 2.10072 1.92276 2.25934 2.11028 2.07175 2.10114 2.08935 2.08852 2.10531 1.89854 2.21650 2.16805 1.99426 1.95581 1.80042 1.85662 1.86467 1.99382 1.83282 1.96920 2.04587 1.91588 1.73559 1.94242 2.09215 2.08809 2.10294 1.94564 1.98218 1.84239 1.95042 1.82923 1.90371 2.10781 2.08725 2.08809 2.07026 2.10598 2.10690 2.16115 2.14404 1.97786 1.81923 1.96727 1.98081 1.85519 1.86905 1.95903 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-0.00002 0.00001 -0.00008 -0.00008 -0.00005 -0.00003 -0.00004 -0.00001 0.00001 0.00008 -0.00004 0.00003 0.00006 0.00007 0.00007 0.00007 0.00008 0.00008 0.00005 0.00006 0.00006 -0.00007 -0.00008 -0.00006 -0.00007 -0.00004 -0.00005 -0.00004 -0.00010 -0.00006 -0.00003 -0.00009 -0.00005 0.00000 -0.00004 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 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 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00005 0.00003 0.00001 -0.00005 0.00004 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00003 -0.00006 -0.00004 -0.00005 0.00002 -0.00002 0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00006 0.00002 0.00006 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00008 -0.00007 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00010 -0.00004 0.00005 0.00006 0.00008 0.00008 0.00008 0.00010 0.00010 0.00007 0.00008 0.00008 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00021 -0.00022 -0.00021 -0.00024 -0.00025 -0.00023 0.00011 0.00004 0.00009 0.00013 0.00006 0.00012 2.65278 2.84466 2.63411 2.64615 2.77195 2.05174 2.63397 2.05180 2.65166 2.63951 2.87745 2.52880 2.06636 2.07534 3.04845 2.06338 2.76289 2.77740 2.77489 2.07283 2.05927 2.08699 2.05177 2.05211 2.04608 3.60868 2.09228 2.06558 2.06338 1.96474 2.11031 2.20805 2.10072 1.92276 2.25934 2.11029 2.07175 2.10113 2.08936 2.08852 2.10530 1.89854 2.21651 2.16804 1.99428 1.95580 1.80041 1.85660 1.86467 1.99383 1.83283 1.96918 2.04590 1.91589 1.73553 1.94244 2.09216 2.08809 2.10293 1.94565 1.98220 1.84236 1.95040 1.82923 1.90373 2.10781 2.08725 2.08809 2.07026 2.10599 2.10689 2.16112 2.14406 1.97787 1.81917 1.96730 1.98082 1.85515 1.86909 1.95905 3.10845 -0.05956 -0.02014 3.09504 -1.92213 2.24769 0.09499 1.20558 -0.90778 -3.06048 0.02334 -3.12845 -3.10331 0.02808 3.13892 0.00438 0.02944 -3.10510 -0.00699 -3.13372 3.10508 -0.02165 0.00752 3.14001 -3.12706 0.00543 3.13369 0.00121 -0.00405 -3.13653 3.13410 0.00270 -0.01135 3.14044 0.06364 2.14983 -1.84229 -3.09231 -1.00612 1.28494 -0.03018 3.09258 3.12844 -0.03199 -0.09240 -2.21381 2.03074 2.01552 -0.10590 -2.14453 -2.21968 1.94209 -0.09654 0.43787 -2.70684 -1.52362 1.61486 2.74112 -0.40358 0.61887 2.84084 -1.35760 -2.51958 -0.29762 1.78713 1.75444 -2.52456 -0.27288 -1.39028 0.61390 2.86559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000516 0.000101 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.166751e-09 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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 11 11 13 13 14 14 14 18 20 22 22 25 25 25 2 8 20 3 7 5 18 6 18 20 11 22 9 10 11 12 13 14 25 15 16 17 19 21 23 24 26 27 28 1.4038 1.5053 1.3939 1.4003 1.4668 1.0857 1.3938 1.0858 1.4032 1.3968 1.5227 1.3382 1.0935 1.0982 1.6132 1.0919 1.4621 1.4697 1.4684 1.0969 1.0897 1.1044 1.0858 1.0859 1.0827 1.9096 1.1072 1.0931 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 8 1 1 3 2 2 5 6 6 18 2 2 11 1 1 1 9 9 10 7 7 7 8 8 12 11 11 14 13 13 13 15 15 16 3 3 4 1 1 4 7 7 23 13 13 13 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 14 14 14 14 14 14 18 18 18 20 20 20 22 22 22 25 25 25 25 25 25 8 20 20 3 7 7 5 18 18 18 20 20 11 22 22 9 10 11 10 11 11 8 12 13 12 13 13 14 25 25 15 16 17 16 17 17 4 19 19 4 21 21 23 24 24 26 27 28 27 28 28 112.5715 120.9114 126.5124 120.3624 110.1662 129.4504 120.9103 118.7023 120.3862 119.7112 119.6632 120.6253 108.7784 126.9959 124.2199 114.2629 112.0595 103.1563 106.3764 106.8378 114.2376 105.013 112.8266 117.2198 109.7719 99.4418 111.2925 119.8711 119.6389 120.4897 111.477 113.5707 105.5612 111.751 104.8069 109.0745 120.7685 119.5905 119.639 118.6172 120.6639 120.7163 123.8247 122.8446 113.3229 104.2339 112.7162 113.492 106.2948 107.089 112.2444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 8 8 20 20 2 2 2 20 20 20 2 2 8 8 1 1 7 7 1 1 3 3 2 2 5 5 6 6 20 20 6 6 18 18 2 2 2 22 22 22 2 2 11 11 1 1 1 9 9 9 10 10 10 7 7 8 8 12 12 11 11 11 25 25 25 11 11 11 14 14 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 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 2 2 2 2 8 8 8 8 8 8 20 20 20 20 3 3 3 3 7 7 7 7 18 18 18 18 18 18 18 18 20 20 20 20 11 11 11 11 11 11 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 25 25 25 25 25 3 7 3 7 9 10 11 9 10 11 4 21 4 21 5 18 5 18 11 22 11 22 4 19 4 19 3 19 3 19 1 21 1 21 8 12 13 8 12 13 23 24 23 24 7 12 13 7 12 13 7 12 13 14 25 14 25 14 25 15 16 17 15 16 17 26 27 28 26 27 178.1021 -3.4116 -1.1538 177.3325 -110.1277 128.7847 5.4446 69.0781 -52.0095 -175.3497 1.3361 -179.2459 -177.809 1.609 179.8479 0.2516 1.6881 -177.9082 -0.4042 -179.5499 177.9043 -1.2414 0.4305 179.9087 -179.168 0.3102 179.5462 0.0682 -0.2325 -179.7104 179.5724 0.1547 -0.6489 179.9334 3.6508 123.1805 -105.5539 -177.1744 -57.6446 73.621 -1.7295 177.1865 179.2486 -1.8354 -5.2976 -126.8462 116.3487 115.4757 -6.073 -122.878 -127.1822 111.2691 -5.5359 25.0899 -155.0897 -87.2956 92.5248 157.0554 -23.1242 35.4708 162.7807 -77.7731 -144.348 -17.0381 102.4081 100.5161 -144.6489 -15.64 -79.6647 35.1703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 14 18 20 22 25 5 6 9 10 12 15 16 17 19 21 23 26 27 28 6-31G* 24 LanL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 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 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 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 28 28 28 1.00e+00 60 F Grimme-D3 -0.0293427877 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection 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 0 236.04309999999998 AuxInfo=1/0/N:14,25,4,18,20,3,8,22,13,1,2,11,7,24/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3/rA:28nC3C3C3C3HHC3CHHCHC3CHHHC3HC3HC3HBrCHHH/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s14;s3s4;s18;s1s4;s20;s7;s22;s22;s13;s25;s25;s25;/rC:.4975,-2.0716,-.6372;-.6175,-1.4697,-.0242;-1.5763,-2.275,.6066;-.315,-4.2551,-.0225;-2.4258,-1.8253,1.1126;-.2022,-5.336,-.0142;-.5208,.0007,-.1561;1.4019,-1.0326,-1.2533;1.291,-1.0259,-2.346;2.4602,-1.22,-1.0415;.8967,.3149,-.6419;.8652,1.0901,-1.4147;1.8421,.7933,.4571;1.5514,.221,1.8229;1.6945,-.8684,1.8181;2.1998,.6497,2.5934;.5077,.397,2.1166;-1.4217,-3.6626,.5994;-2.1618,-4.2871,1.0934;.652,-3.456,-.6411;1.5185,-3.9099,-1.1164;-1.5121,.8855,.0793;-2.4264,.4107,.3682;-1.0299,2.7161,-.1745;2.9633,1.7997,.219;2.8486,2.6265,.8883;3.9082,1.3286,.3927;2.9197,2.1498,-.7912; 0.000000 1.407621 0.000000 2.426782 1.402070 0.000000 2.409527 2.801851 2.430583 0.000000 3.415872 2.165319 1.086207 3.412941 0.000000 3.396170 3.888590 3.412249 1.086765 4.305728 0.000000 2.358550 1.479455 2.622005 4.262915 2.927994 5.348095 0.000000 1.508970 2.404138 3.724620 3.853196 4.569162 4.756825 2.443008 0.000000 2.154771 3.038162 4.301172 4.290201 5.139626 5.122864 3.021941 1.098319 0.000000 2.177373 3.251098 4.485867 4.236996 5.373981 5.008507 3.340674 1.095400 1.762442 0.000000 2.419698 2.420610 3.792450 4.768372 4.324140 5.790901 1.531027 1.563626 2.203922 2.227101 0.000000 3.276560 3.268691 4.622842 5.648217 5.071229 6.662965 2.166015 2.195444 2.350773 2.831871 1.095001 0.000000 3.348664 3.376786 4.595967 5.510895 5.049984 6.478405 2.566661 2.540383 3.386880 2.584821 1.526624 2.132183 0.000000 3.524087 3.312730 4.182340 5.188891 4.528811 6.109843 2.873848 3.325235 4.359190 3.332788 2.552011 3.421717 1.509113 0.000000 2.984898 3.016825 3.760984 4.346973 4.288481 5.187929 3.092034 3.089719 4.186599 2.981187 2.844021 3.869667 2.152954 1.098755 0.000000 4.554219 4.391027 5.173088 6.101208 5.451196 6.956864 3.922140 4.273698 5.294503 4.095913 3.503953 4.247379 2.170792 1.094532 1.777910 0.000000 3.698360 3.055065 3.709797 5.186003 3.814712 6.157206 2.525920 3.768301 4.749059 4.049811 2.787072 3.616428 2.166083 1.098440 1.760365 1.776150 0.000000 2.782810 2.417585 1.396241 1.400964 2.155780 2.159621 3.847428 4.280466 4.794445 4.871198 4.768354 5.645791 5.525283 5.041752 4.359432 5.973991 4.743962 0.000000 3.869802 3.401748 2.151377 2.157980 2.476053 2.483321 4.758151 5.366445 5.864045 5.943730 5.791795 6.660912 6.499785 5.885833 5.204267 6.756196 5.487601 1.087066 0.000000 1.392991 2.436774 2.813760 1.398737 3.899721 2.158043 3.682314 2.609541 3.036469 2.903351 3.778840 4.616331 4.547419 4.516700 3.718935 5.451122 4.740397 2.425307 3.408360 0.000000 2.156735 3.422047 3.901258 2.162747 4.987154 2.491842 4.513731 2.882896 3.143428 2.850983 4.296627 5.051307 4.970009 5.070018 4.230048 5.917520 5.479372 3.413225 4.309286 1.087526 0.000000 3.646392 2.521464 3.204851 5.279168 3.041559 6.358595 1.349434 3.734483 4.170488 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2.00190 2.01097 2.04633 2.06115 2.06815 2.11161 2.12122 2.15168 2.17937 2.18468 2.20152 2.21049 2.22999 2.24471 2.26175 2.26324 2.28133 2.28948 2.33309 2.33896 2.36576 2.39602 2.44661 2.47125 2.50657 2.53020 2.58982 2.61580 2.64648 2.65594 2.67595 2.69990 2.71266 2.75250 2.79171 2.83252 2.89553 2.94655 3.17760 3.40080 19.30184 7.8110 0.0127 1.8634 8.0302 -62.1047 -69.4419 -82.1789 10.4729 -0.9938 1.1617 9.1371 1.7999 -10.9370 10.4729 -0.9938 1.1617 19.0087 65.3313 -0.4432 8.8758 50.5366 14.2368 3.8261 41.2719 1.0082 15.6606 -981.7565 -2473.7842 -387.8818 -12.1592 12.6256 -32.0929 -33.1148 16.9986 -9.4124 -613.1244 -245.5448 -562.4220 -3.2666 -30.3852 -28.4058 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 0 236.04309999999998 AuxInfo=1/0/N:14,25,4,18,20,3,8,22,13,1,2,11,7,24/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3/rA:28nC3C3C3C3HHC3CHHCHC3CHHHC3HC3HC3HBrCHHH/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s14;s3s4;s18;s1s4;s20;s7;s22;s22;s13;s25;s25;s25;/rC:.5416,-2.0984,-.5296;-.6459,-1.5285,-.044;-1.6982,-2.3454,.3874;-.3451,-4.2947,-.1436;-2.6195,-1.9141,.7669;-.2367,-5.3746,-.1747;-.5431,-.0653,-.0479;1.5345,-1.0633,-.9866;1.685,-1.0322,-2.0692;2.526,-1.2177,-.5404;.8312,.3281,-.5725;.7802,.9888,-1.4403;1.8073,.8089,.4041;1.6947,.4033,1.8123;1.3284,-.6264,1.9055;2.6081,.5604,2.3854;.8898,1.0288,2.2373;-1.5389,-3.7288,.3291;-2.3451,-4.3758,.6613;.7075,-3.4818,-.5704;1.6325,-3.9181,-.9356;-1.4741,.8085,.3527;-2.4539,.522,.7137;-1.1845,2.6959,.3689;2.8967,1.6917,-.0321;2.5603,2.7048,.2618;3.8295,1.5096,.5078;3.0409,1.7029,-1.1144; 0.000000 1.403795 0.000000 2.432827 1.400284 0.000000 2.399784 2.784274 2.431630 0.000000 3.421638 2.168317 1.085736 3.416038 0.000000 3.386044 3.869993 3.410001 1.085766 4.305723 0.000000 2.354152 1.466843 2.592814 4.235130 2.897217 5.319657 0.000000 1.505322 2.420506 3.739232 3.832106 4.588518 4.731095 2.488675 0.000000 2.194189 3.127442 4.382423 4.298001 5.229770 5.112552 3.159922 1.093473 0.000000 2.171134 3.225531 4.469548 4.227160 5.354537 5.004671 3.315111 1.098213 1.754683 0.000000 2.444123 2.430683 3.803557 4.789384 4.327741 5.815489 1.522693 1.613172 2.195430 2.294115 0.000000 3.227564 3.212520 4.538705 5.555470 4.985667 6.567265 2.191082 2.232992 2.301976 2.954057 1.091897 0.000000 3.305464 3.417939 4.715750 5.565904 5.209935 6.538240 2.548098 2.348136 3.085787 2.348524 1.462054 2.118784 0.000000 3.615565 3.557465 4.593127 5.482426 5.007539 6.407989 2.947412 3.163911 4.138453 2.975532 2.537352 3.429039 1.469729 0.000000 2.952218 2.917517 3.797296 4.522780 4.305862 5.414986 2.762797 2.932211 4.011307 2.786882 2.701640 3.755549 2.131619 1.096901 0.000000 4.453876 4.566582 5.565927 6.220071 6.005889 7.061996 4.030157 3.893553 4.820005 3.424749 3.458355 4.261543 2.151389 1.089717 1.810131 0.000000 4.189967 3.755248 4.637273 5.960921 4.810177 6.934671 2.910663 3.896898 4.840031 3.929279 2.896351 3.679398 2.061710 1.104386 1.744143 1.787102 0.000000 2.779287 2.403804 1.393834 1.403198 2.156981 2.158257 3.815188 4.275745 4.839173 4.856561 4.784314 5.546677 5.638622 5.452559 4.509039 6.310615 5.672256 0.000000 3.864988 3.389996 2.148538 2.157473 2.479186 2.478275 4.725583 5.360924 5.905708 5.928431 5.808491 6.554672 6.647553 6.362721 5.394467 7.202285 6.492880 1.085752 0.000000 1.393909 2.433936 2.827792 1.396767 3.913472 2.151962 3.675521 2.589578 3.033493 2.904158 3.811928 4.555033 4.535310 4.663195 3.829992 5.356171 5.316132 2.432446 3.411030 0.000000 2.160135 3.419922 3.913717 2.163264 4.999385 2.488813 4.512771 2.856893 3.100986 2.871741 4.336402 5.005916 4.916250 5.121387 4.358812 5.660188 5.923646 3.419515 4.310547 1.085928 0.000000 3.645719 2.510932 3.161975 5.250072 2.982622 6.327674 1.338190 3.788011 4.385651 4.572100 2.530054 2.886011 3.281854 3.512245 3.510590 4.567038 3.031224 4.537835 5.265987 4.900798 5.800934 0.000000 4.169543 2.836830 2.983177 5.327536 2.442335 6.361990 2.139194 4.616428 5.224064 5.422068 3.533221 3.913653 4.282050 4.293169 4.128513 5.330969 3.709185 4.365178 4.899306 5.260579 6.255624 1.082736 0.000000 5.174177 4.278611 5.067450 7.059476 4.844633 8.144152 2.865211 4.833456 5.298840 5.469102 3.248942 3.169718 3.537397 3.953381 4.440033 4.796903 3.251616 6.434679 7.172327 6.528869 7.306315 1.909638 2.540914 0.000000 4.489814 4.787405 6.130788 6.808666 6.638420 7.731150 3.862498 3.218187 3.610778 2.976574 2.533240 2.637528 1.468424 2.550770 3.404059 2.684654 3.101127 7.013352 8.048076 5.643294 5.820985 4.475705 5.527443 4.221984 0.000000 5.269897 5.319185 6.607169 7.589341 6.958459 8.560962 4.171339 4.099934 4.490553 4.003766 3.055183 3.001745 2.044903 2.906907 3.913623 3.018303 3.082549 7.628880 8.623080 6.511433 6.793875 4.458812 5.487334 3.746354 1.107180 0.000000 4.990338 5.437162 6.740168 7.179156 7.306027 8.024411 4.680579 3.757653 4.207195 3.199279 3.398849 3.655738 2.142590 2.735452 3.573719 2.432687 3.444375 7.502820 8.531490 5.985184 6.030695 5.351965 6.363788 5.154263 1.093056 1.760609 0.000000 4.586740 5.017970 6.411167 6.955446 6.975865 7.855988 4.136269 3.152404 3.198618 3.020604 2.658266 2.393143 2.150991 3.473687 4.180709 3.706882 4.039206 7.249996 8.313426 5.711505 5.797500 4.830929 5.910091 4.586971 1.091892 1.768778 1.814006 0.000000 0.8722021 0.3356012 0.2639836 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 28 MxSgA2= 28. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 28 MxSgA2= 28. 1 3.07308891e+00 4.98154786e-03 7.33105069e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 6 1 1 6 6 1 1 6 1 6 6 1 1 1 6 1 6 1 6 1 35 6 1 1 1 -0.002554675 0.002115523 0.003791315 0.002499392 -0.002814026 -0.001738923 -0.002128923 0.004204707 -0.000671805 0.000148300 0.001916445 -0.000750772 -0.000537104 -0.000563289 0.000185112 0.000121393 0.000825483 -0.000204042 -0.002246685 -0.010440435 0.005256320 0.010056665 -0.014107535 0.002301788 0.000493902 0.006434805 0.002563174 0.000805861 -0.001531994 -0.001556335 0.004237648 0.025508101 0.001436559 0.003759203 -0.001994424 -0.000555991 -0.015611957 -0.004749381 0.009771742 0.021704279 0.019562921 -0.005225547 -0.002509044 -0.002544050 -0.004677936 0.001037270 -0.001196438 -0.002235333 -0.000779564 -0.000979464 -0.006182675 -0.000567746 0.000749724 0.000463782 0.000530285 0.000742989 -0.000233376 0.003408146 -0.001306196 -0.000902660 -0.000473700 0.000267334 0.000393418 0.042439179 -0.018747531 -0.011594653 -0.021576104 0.020077646 0.004911645 -0.018212246 0.003406241 0.007093927 -0.041207165 -0.032969579 -0.011896889 -0.001649791 0.011433755 0.016680258 0.017389720 -0.008843982 0.008178669 0.001423460 0.005542651 -0.014600774 0.042439179 0.011023341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.782474419135 -516.782475207647 -0.000000788512 -516.782475216233 -0.000000008586 -516.782475217177 -0.000000000944 -516.782475217411 -0.000000000234 -516.782475217453 -0.000000000042 -516.782475217465 -0.000000000013 -516.782475217 7 5.045648283106e+02 -2.831157652226e+03 9.823864278023e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=320272606. IVT= 193275 IEndB= 193275 NGot= 5502926848 MDV= 5190820798 LenX= 5190820798 LenY= 5190764188 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= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT13248.700S 2022-10-19T18:01:43.000 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 C C C C H H C C H H C H C C H H H C H C H C H Br C H H H 0.097535 0.117956 -0.191766 -0.132565 0.162628 0.163495 0.129918 -0.363227 0.228832 0.199841 -0.266739 0.224560 0.309133 -0.539953 0.259117 0.224905 0.256946 -0.138131 0.162882 -0.186627 0.160492 -0.265572 0.212901 -0.056072 -0.520008 0.260770 0.260632 0.228118 1.00000 -10.24042 -10.23903 -10.22851 -10.22676 -10.21407 -10.21320 -10.21144 -10.21056 -0.94139 -0.89310 -0.85602 -0.83081 -0.79335 -0.77538 -0.76517 -0.74732 -0.69237 -0.65984 -0.61405 -0.60905 -0.57481 -0.54354 -0.53494 -0.52037 -0.51360 -0.49060 -0.47997 -0.46582 -0.46383 -0.45291 -0.44466 -0.43767 -0.43461 -0.42937 -0.41111 -0.40075 -0.39506 -0.37560 -0.36818 -0.36098 -0.31734 -0.31318 -0.27684 -0.24922 -0.15711 -0.07109 -0.03269 -0.02118 0.01714 0.05308 0.07445 0.07895 0.08795 0.09628 0.10138 0.10886 0.11631 0.12847 0.13487 0.13761 0.14474 0.15267 0.16910 0.17585 0.17840 0.18345 0.20931 0.22506 0.25256 0.25343 0.27543 0.28606 0.31213 0.31908 0.33880 0.36641 0.42213 0.43227 0.44333 0.44850 0.45485 0.46398 0.47857 0.48067 0.48709 0.50256 0.50696 0.51364 0.52842 0.53449 0.54263 0.55244 0.55651 0.56242 0.56501 0.57928 0.59087 0.59172 0.59689 0.60508 0.61946 0.62308 0.64766 0.65333 0.66272 0.67482 0.68935 0.69689 0.71686 0.72786 0.75700 0.76496 0.77108 0.79152 0.80722 0.80944 0.81557 0.82322 0.82843 0.83575 0.83690 0.84369 0.86806 0.87398 0.87670 0.88702 0.89745 0.90339 0.90810 0.91529 0.92677 0.95168 0.96002 0.99090 0.99843 1.02942 1.06355 1.09366 1.12269 1.13783 1.15469 1.20219 1.22527 1.23171 1.24511 1.29781 1.31449 1.32492 1.36166 1.40558 1.40953 1.42041 1.44980 1.45506 1.47013 1.48030 1.50237 1.64039 1.66217 1.69608 1.71158 1.71880 1.72793 1.74654 1.75038 1.79865 1.81525 1.83351 1.84227 1.88319 1.88599 1.89565 1.90181 1.91531 1.94062 1.97220 1.99133 2.02016 2.03571 2.04811 2.07633 2.08330 2.10076 2.13404 2.15574 2.17759 2.18192 2.18964 2.20025 2.21744 2.24906 2.26252 2.27148 2.29145 2.29745 2.34242 2.35177 2.38241 2.42024 2.45987 2.48421 2.50253 2.54281 2.60166 2.62787 2.64530 2.65645 2.69130 2.74618 2.74862 2.78461 2.79635 2.86699 2.91115 2.97378 3.19930 3.40851 19.19320 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 C C C C H H C C H H C H C C H H H C H C H C H Br C H H H 0.104584 0.114912 -0.182842 -0.132620 0.165666 0.164219 0.186360 -0.392755 0.237928 0.217565 -0.282935 0.237966 0.297756 -0.529703 0.238867 0.227798 0.260067 -0.139094 0.164329 -0.177936 0.164388 -0.311300 0.225974 -0.071448 -0.525608 0.266960 0.238104 0.232797 1.00000 2.95922820e+00 -4.82229100e-02 4.95016237e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5216 -0.1226 1.2582 7.6271 -62.1275 -68.2537 -83.2197 10.2717 -1.7396 1.8452 9.0728 2.9466 -12.0194 10.2717 -1.7396 1.8452 17.0827 65.1862 -24.5576 5.9646 46.1200 3.5269 8.3767 47.4953 -9.4098 12.5385 -1075.7396 -2476.5057 -347.3029 -10.4563 33.5328 -29.0068 -96.8124 43.8251 -104.7831 -619.5260 -247.1569 -575.9179 -35.6725 -19.6062 -30.9609 0 -516.7824752 4.307E-9 8.328E-6 6.7453848,2.1907369,-8.9361217,7.6367519,-1.2933461,1.371856 C01 [X(C13H14Br1)] 2.4334824 1.4399742 0.344208 -0.000008036 0.000000593 0.000000013 -0.000004549 -0.000000407 0.000003990 -0.000002745 0.000007812 0.000008700 -0.000012287 0.000001835 0.000000844 -0.000000760 0.000008516 0.000015191 -0.000015850 0.000002716 -0.000001264 -0.000001417 0.000010165 0.000004873 -0.000010325 0.000003040 -0.000005352 -0.000010028 -0.000001148 -0.000004267 -0.000000585 -0.000006969 -0.000009784 -0.000007243 -0.000004297 -0.000002723 -0.000003827 0.000000454 0.000001758 0.000009925 0.000002040 -0.000008816 0.000013731 0.000001196 0.000002703 0.000010248 -0.000004094 -0.000003545 0.000015777 -0.000013451 -0.000009047 0.000014479 -0.000003719 -0.000001718 -0.000008072 0.000006794 0.000007292 -0.000008513 0.000008419 0.000010583 -0.000011173 -0.000000615 -0.000001076 -0.000015659 -0.000003084 -0.000008264 0.000013447 0.000011115 0.000011509 0.000006485 0.000006110 0.000014846 0.000010571 0.000003337 0.000010355 0.000005954 -0.000018581 -0.000012588 0.000009975 -0.000003628 -0.000000418 0.000010144 -0.000005973 -0.000011605 0.000000334 -0.000008173 -0.000012188 236.04309999999998 AuxInfo=1/0/N:14,25,4,18,20,3,8,22,13,1,2,11,7,24/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3/rA:28nC3C3C3C3HHC3CHHCHC3CHHHC3HC3HC3HBrCHHH/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s14;s3s4;s18;s1s4;s20;s7;s22;s22;s13;s25;s25;s25;/rC:.5416,-2.0984,-.5296;-.6459,-1.5285,-.044;-1.6982,-2.3454,.3874;-.3451,-4.2947,-.1436;-2.6195,-1.9141,.7669;-.2367,-5.3746,-.1747;-.5431,-.0653,-.0479;1.5345,-1.0633,-.9866;1.685,-1.0322,-2.0692;2.526,-1.2177,-.5404;.8312,.3281,-.5725;.7802,.9888,-1.4403;1.8073,.8089,.4041;1.6947,.4033,1.8123;1.3284,-.6264,1.9055;2.6081,.5604,2.3854;.8898,1.0288,2.2373;-1.5389,-3.7288,.3291;-2.3451,-4.3758,.6613;.7075,-3.4818,-.5704;1.6325,-3.9181,-.9356;-1.4741,.8085,.3527;-2.4539,.522,.7137;-1.1845,2.6959,.3689;2.8967,1.6917,-.0321;2.5603,2.7048,.2618;3.8295,1.5096,.5078;3.0409,1.7029,-1.1144; Gaussian 09 GINC-KIMIK6015 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 0 236.04309999999998 AuxInfo=1/0/N:14,25,4,18,20,3,8,22,13,1,2,11,7,24/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3/rA:28nC3C3C3C3HHC3CHHCHC3CHHHC3HC3HC3HBrCHHH/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s14;s3s4;s18;s1s4;s20;s7;s22;s22;s13;s25;s25;s25;/rC:.5416,-2.0984,-.5296;-.6459,-1.5285,-.044;-1.6982,-2.3454,.3874;-.3451,-4.2947,-.1436;-2.6195,-1.9141,.7669;-.2367,-5.3746,-.1747;-.5431,-.0653,-.0479;1.5345,-1.0633,-.9866;1.685,-1.0322,-2.0692;2.526,-1.2177,-.5404;.8312,.3281,-.5725;.7802,.9888,-1.4403;1.8073,.8089,.4041;1.6947,.4033,1.8123;1.3284,-.6264,1.9055;2.6081,.5604,2.3854;.8898,1.0288,2.2373;-1.5389,-3.7288,.3291;-2.3451,-4.3758,.6613;.7075,-3.4818,-.5704;1.6325,-3.9181,-.9356;-1.4741,.8085,.3527;-2.4539,.522,.7137;-1.1845,2.6959,.3689;2.8967,1.6917,-.0321;2.5603,2.7048,.2618;3.8295,1.5096,.5078;3.0409,1.7029,-1.1144; 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 12 12 12 12 1 1 12 12 1 1 12 1 12 12 1 1 1 12 1 12 1 12 1 79 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 0 0 1 1 1 0 1 0 1 0 1 3 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-81658.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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 11 11 13 13 14 14 14 18 20 22 22 25 25 25 2 8 20 3 7 5 18 6 18 20 11 22 9 10 11 12 13 14 25 15 16 17 19 21 23 24 26 27 28 1.4038 1.5053 1.3939 1.4003 1.4668 1.0857 1.3938 1.0858 1.4032 1.3968 1.5227 1.3382 1.0935 1.0982 1.6132 1.0919 1.4621 1.4697 1.4684 1.0969 1.0897 1.1044 1.0858 1.0859 1.0827 1.9096 1.1072 1.0931 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 8 1 1 3 2 2 5 6 6 18 2 2 11 1 1 1 9 9 10 7 7 7 8 8 12 11 11 14 13 13 13 15 15 16 3 3 4 1 1 4 7 7 23 13 13 13 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 14 14 14 14 14 14 18 18 18 20 20 20 22 22 22 25 25 25 25 25 25 8 20 20 3 7 7 5 18 18 18 20 20 11 22 22 9 10 11 10 11 11 8 12 13 12 13 13 14 25 25 15 16 17 16 17 17 4 19 19 4 21 21 23 24 24 26 27 28 27 28 28 112.5715 120.9114 126.5124 120.3624 110.1662 129.4504 120.9103 118.7023 120.3862 119.7112 119.6632 120.6253 108.7784 126.9959 124.2199 114.2629 112.0595 103.1563 106.3764 106.8378 114.2376 105.013 112.8266 117.2198 109.7719 99.4418 111.2925 119.8711 119.6389 120.4897 111.477 113.5707 105.5612 111.751 104.8069 109.0745 120.7685 119.5905 119.639 118.6172 120.6639 120.7163 123.8247 122.8446 113.3229 104.2339 112.7162 113.492 106.2948 107.089 112.2444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 8 8 20 20 2 2 2 20 20 20 2 2 8 8 1 1 7 7 1 1 3 3 2 2 5 5 6 6 20 20 6 6 18 18 2 2 2 22 22 22 2 2 11 11 1 1 1 9 9 9 10 10 10 7 7 8 8 12 12 11 11 11 25 25 25 11 11 11 14 14 14 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 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 2 2 2 2 8 8 8 8 8 8 20 20 20 20 3 3 3 3 7 7 7 7 18 18 18 18 18 18 18 18 20 20 20 20 11 11 11 11 11 11 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 25 25 25 25 25 25 3 7 3 7 9 10 11 9 10 11 4 21 4 21 5 18 5 18 11 22 11 22 4 19 4 19 3 19 3 19 1 21 1 21 8 12 13 8 12 13 23 24 23 24 7 12 13 7 12 13 7 12 13 14 25 14 25 14 25 15 16 17 15 16 17 26 27 28 26 27 28 178.1021 -3.4116 -1.1538 177.3325 -110.1277 128.7847 5.4446 69.0781 -52.0095 -175.3497 1.3361 -179.2459 -177.809 1.609 179.8479 0.2516 1.6881 -177.9082 -0.4042 -179.5499 177.9043 -1.2414 0.4305 179.9087 -179.168 0.3102 179.5462 0.0682 -0.2325 -179.7104 179.5724 0.1547 -0.6489 179.9334 3.6508 123.1805 -105.5539 -177.1744 -57.6446 73.621 -1.7295 177.1865 179.2486 -1.8354 -5.2976 -126.8462 116.3487 115.4757 -6.073 -122.878 -127.1822 111.2691 -5.5359 25.0899 -155.0897 -87.2956 92.5248 157.0554 -23.1242 35.4708 162.7807 -77.7731 -144.348 -17.0381 102.4081 100.5161 -144.6489 -15.64 -79.6647 35.1703 164.1792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 1.70e-01 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. 0.00080 0.00134 0.00316 0.00674 0.01170 0.01579 0.01687 0.01703 0.01735 0.01892 0.02052 0.02211 0.02462 0.02581 0.02772 0.02820 0.02990 0.03597 0.04087 0.04202 0.04475 0.04589 0.04875 0.05471 0.05628 0.05762 0.06689 0.07671 0.10049 0.11120 0.11215 0.11329 0.11776 0.12523 0.12543 0.12606 0.12729 0.13467 0.15316 0.15869 0.16613 0.16869 0.18245 0.18949 0.19173 0.19319 0.19676 0.20599 0.21920 0.22595 0.23857 0.27113 0.28611 0.30272 0.32050 0.32338 0.33268 0.33370 0.33791 0.34396 0.34537 0.34729 0.35185 0.35361 0.35810 0.36152 0.36279 0.36320 0.36470 0.36556 0.37280 0.38575 0.39741 0.41889 0.44783 0.47064 0.50846 0.62100 Angle between quadratic step and forces= 72.70 degrees. 1 2 0.00009973 0.00000001 0.00000001 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 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 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 2.65279 2.84465 2.63411 2.64615 2.77193 2.05174 2.63397 2.05180 2.65166 2.63951 2.87747 2.52881 2.06636 2.07532 3.04845 2.06339 2.76288 2.77739 2.77492 2.07284 2.05927 2.08699 2.05177 2.05211 2.04608 3.60869 2.09227 2.06558 2.06338 1.96474 2.11030 2.20806 2.10072 1.92276 2.25934 2.11028 2.07175 2.10114 2.08935 2.08852 2.10531 1.89854 2.21650 2.16805 1.99426 1.95581 1.80042 1.85662 1.86467 1.99382 1.83282 1.96920 2.04587 1.91588 1.73559 1.94242 2.09215 2.08809 2.10294 1.94564 1.98218 1.84239 1.95042 1.82923 1.90371 2.10781 2.08725 2.08809 2.07026 2.10598 2.10690 2.16115 2.14404 1.97786 1.81923 1.96727 1.98081 1.85519 1.86905 1.95903 3.10847 -0.05954 -0.02014 3.09504 -1.92209 2.24772 0.09503 1.20564 -0.90774 -3.06043 0.02332 -3.12843 -3.10335 0.02808 3.13894 0.00439 0.02946 -3.10508 -0.00705 -3.13374 3.10502 -0.02167 0.00751 3.14000 -3.12707 0.00541 3.13367 0.00119 -0.00406 -3.13654 3.13413 0.00270 -0.01132 3.14043 0.06372 2.14991 -1.84226 -3.09228 -1.00609 1.28493 -0.03019 3.09249 3.12848 -0.03203 -0.09246 -2.21388 2.03067 2.01543 -0.10599 -2.14463 -2.21975 1.94201 -0.09662 0.43790 -2.70683 -1.52359 1.61486 2.74113 -0.40359 0.61908 2.84106 -1.35740 -2.51935 -0.29737 1.78736 1.75434 -2.52460 -0.27297 -1.39041 0.61384 2.86547 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 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 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00005 0.00003 0.00001 -0.00007 0.00004 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00005 -0.00002 -0.00003 -0.00006 -0.00003 -0.00004 0.00002 -0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00004 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00007 -0.00004 0.00003 0.00004 0.00004 0.00006 0.00006 0.00007 0.00008 0.00005 0.00005 0.00006 0.00000 0.00001 0.00001 0.00002 0.00002 0.00004 -0.00022 -0.00025 -0.00023 -0.00023 -0.00026 -0.00024 0.00017 0.00007 0.00015 0.00019 0.00008 0.00016 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 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 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00005 0.00003 0.00001 -0.00007 0.00004 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00005 -0.00002 -0.00003 -0.00006 -0.00003 -0.00004 0.00002 -0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00004 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00007 -0.00004 0.00003 0.00004 0.00004 0.00006 0.00006 0.00007 0.00008 0.00005 0.00005 0.00006 0.00000 0.00001 0.00001 0.00002 0.00002 0.00004 -0.00022 -0.00025 -0.00023 -0.00023 -0.00026 -0.00024 0.00017 0.00007 0.00015 0.00019 0.00008 0.00016 2.65279 2.84465 2.63411 2.64615 2.77195 2.05174 2.63397 2.05180 2.65166 2.63951 2.87745 2.52880 2.06636 2.07534 3.04844 2.06338 2.76289 2.77741 2.77490 2.07283 2.05927 2.08699 2.05177 2.05211 2.04608 3.60867 2.09229 2.06558 2.06338 1.96474 2.11030 2.20806 2.10072 1.92276 2.25934 2.11029 2.07175 2.10113 2.08936 2.08852 2.10530 1.89854 2.21651 2.16804 1.99428 1.95580 1.80041 1.85659 1.86468 1.99384 1.83284 1.96918 2.04591 1.91590 1.73552 1.94243 2.09216 2.08809 2.10293 1.94565 1.98218 1.84237 1.95039 1.82925 1.90373 2.10781 2.08725 2.08809 2.07026 2.10599 2.10689 2.16111 2.14406 1.97788 1.81917 1.96730 1.98082 1.85512 1.86910 1.95906 3.10846 -0.05954 -0.02013 3.09505 -1.92214 2.24770 0.09499 1.20558 -0.90777 -3.06047 0.02334 -3.12844 -3.10332 0.02808 3.13892 0.00437 0.02943 -3.10512 -0.00703 -3.13374 3.10505 -0.02166 0.00753 3.14002 -3.12706 0.00543 3.13369 0.00121 -0.00405 -3.13653 3.13410 0.00270 -0.01135 3.14043 0.06368 2.14988 -1.84225 -3.09229 -1.00608 1.28496 -0.03019 3.09255 3.12844 -0.03200 -0.09242 -2.21384 2.03073 2.01550 -0.10593 -2.14455 -2.21970 1.94206 -0.09656 0.43790 -2.70681 -1.52358 1.61488 2.74116 -0.40356 0.61887 2.84081 -1.35763 -2.51958 -0.29763 1.78712 1.75451 -2.52453 -0.27282 -1.39023 0.61392 2.86563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000475 0.000100 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.462247e-09 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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 11 11 13 13 14 14 14 18 20 22 22 25 25 25 2 8 20 3 7 5 18 6 18 20 11 22 9 10 11 12 13 14 25 15 16 17 19 21 23 24 26 27 28 1.4038 1.5053 1.3939 1.4003 1.4668 1.0857 1.3938 1.0858 1.4032 1.3968 1.5227 1.3382 1.0935 1.0982 1.6132 1.0919 1.4621 1.4697 1.4684 1.0969 1.0897 1.1044 1.0858 1.0859 1.0827 1.9096 1.1072 1.0931 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 8 1 1 3 2 2 5 6 6 18 2 2 11 1 1 1 9 9 10 7 7 7 8 8 12 11 11 14 13 13 13 15 15 16 3 3 4 1 1 4 7 7 23 13 13 13 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 14 14 14 14 14 14 18 18 18 20 20 20 22 22 22 25 25 25 25 25 25 8 20 20 3 7 7 5 18 18 18 20 20 11 22 22 9 10 11 10 11 11 8 12 13 12 13 13 14 25 25 15 16 17 16 17 17 4 19 19 4 21 21 23 24 24 26 27 28 27 28 28 112.5715 120.9114 126.5124 120.3624 110.1662 129.4504 120.9103 118.7023 120.3862 119.7112 119.6632 120.6253 108.7784 126.9959 124.2199 114.2629 112.0595 103.1563 106.3764 106.8378 114.2376 105.013 112.8266 117.2198 109.7719 99.4418 111.2925 119.8711 119.6389 120.4897 111.477 113.5707 105.5612 111.751 104.8069 109.0745 120.7685 119.5905 119.639 118.6172 120.6639 120.7163 123.8247 122.8446 113.3229 104.2339 112.7162 113.492 106.2948 107.089 112.2444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 8 8 20 20 2 2 2 20 20 20 2 2 8 8 1 1 7 7 1 1 3 3 2 2 5 5 6 6 20 20 6 6 18 18 2 2 2 22 22 22 2 2 11 11 1 1 1 9 9 9 10 10 10 7 7 8 8 12 12 11 11 11 25 25 25 11 11 11 14 14 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 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 2 2 2 2 8 8 8 8 8 8 20 20 20 20 3 3 3 3 7 7 7 7 18 18 18 18 18 18 18 18 20 20 20 20 11 11 11 11 11 11 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 25 25 25 25 25 3 7 3 7 9 10 11 9 10 11 4 21 4 21 5 18 5 18 11 22 11 22 4 19 4 19 3 19 3 19 1 21 1 21 8 12 13 8 12 13 23 24 23 24 7 12 13 7 12 13 7 12 13 14 25 14 25 14 25 15 16 17 15 16 17 26 27 28 26 27 178.1021 -3.4116 -1.1538 177.3325 -110.1277 128.7847 5.4446 69.0781 -52.0095 -175.3497 1.3361 -179.2459 -177.809 1.609 179.8479 0.2516 1.6881 -177.9082 -0.4042 -179.5499 177.9043 -1.2414 0.4305 179.9087 -179.168 0.3102 179.5462 0.0682 -0.2325 -179.7104 179.5724 0.1547 -0.6489 179.9334 3.6508 123.1805 -105.5539 -177.1744 -57.6446 73.621 -1.7295 177.1865 179.2486 -1.8354 -5.2976 -126.8462 116.3487 115.4757 -6.073 -122.878 -127.1822 111.2691 -5.5359 25.0899 -155.0897 -87.2956 92.5248 157.0554 -23.1242 35.4708 162.7807 -77.7731 -144.348 -17.0381 102.4081 100.5161 -144.6489 -15.64 -79.6647 35.1703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0296933185 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.403795 0.000000 2.432827 1.400284 0.000000 2.399784 2.784274 2.431630 0.000000 3.421638 2.168317 1.085736 3.416038 0.000000 3.386044 3.869993 3.410001 1.085766 4.305723 0.000000 2.354152 1.466843 2.592814 4.235130 2.897217 5.319657 0.000000 1.505322 2.420506 3.739232 3.832106 4.588518 4.731095 2.488675 0.000000 2.194189 3.127442 4.382423 4.298001 5.229770 5.112552 3.159922 1.093473 0.000000 2.171134 3.225531 4.469548 4.227160 5.354537 5.004671 3.315111 1.098213 1.754683 0.000000 2.444123 2.430683 3.803557 4.789384 4.327741 5.815489 1.522693 1.613172 2.195430 2.294115 0.000000 3.227564 3.212520 4.538705 5.555470 4.985667 6.567265 2.191082 2.232992 2.301976 2.954057 1.091897 0.000000 3.305464 3.417939 4.715750 5.565904 5.209935 6.538240 2.548098 2.348136 3.085787 2.348524 1.462054 2.118784 0.000000 3.615565 3.557465 4.593127 5.482426 5.007539 6.407989 2.947412 3.163911 4.138453 2.975532 2.537352 3.429039 1.469729 0.000000 2.952218 2.917517 3.797296 4.522780 4.305862 5.414986 2.762797 2.932211 4.011307 2.786882 2.701640 3.755549 2.131619 1.096901 0.000000 4.453876 4.566582 5.565927 6.220071 6.005889 7.061996 4.030157 3.893553 4.820005 3.424749 3.458355 4.261543 2.151389 1.089717 1.810131 0.000000 4.189967 3.755248 4.637273 5.960921 4.810177 6.934671 2.910663 3.896898 4.840031 3.929279 2.896351 3.679398 2.061710 1.104386 1.744143 1.787102 0.000000 2.779287 2.403804 1.393834 1.403198 2.156981 2.158257 3.815188 4.275745 4.839173 4.856561 4.784314 5.546677 5.638622 5.452559 4.509039 6.310615 5.672256 0.000000 3.864988 3.389996 2.148538 2.157473 2.479186 2.478275 4.725583 5.360924 5.905708 5.928431 5.808491 6.554672 6.647553 6.362721 5.394467 7.202285 6.492880 1.085752 0.000000 1.393909 2.433936 2.827792 1.396767 3.913472 2.151962 3.675521 2.589578 3.033493 2.904158 3.811928 4.555033 4.535310 4.663195 3.829992 5.356171 5.316132 2.432446 3.411030 0.000000 2.160135 3.419922 3.913717 2.163264 4.999385 2.488813 4.512771 2.856893 3.100986 2.871741 4.336402 5.005916 4.916250 5.121387 4.358812 5.660188 5.923646 3.419515 4.310547 1.085928 0.000000 3.645719 2.510932 3.161975 5.250072 2.982622 6.327674 1.338190 3.788011 4.385651 4.572100 2.530054 2.886011 3.281854 3.512245 3.510590 4.567038 3.031224 4.537835 5.265987 4.900798 5.800934 0.000000 4.169543 2.836830 2.983177 5.327536 2.442335 6.361990 2.139194 4.616428 5.224064 5.422068 3.533221 3.913653 4.282050 4.293169 4.128513 5.330969 3.709185 4.365178 4.899306 5.260579 6.255624 1.082736 0.000000 5.174177 4.278611 5.067450 7.059476 4.844633 8.144152 2.865211 4.833456 5.298840 5.469102 3.248942 3.169718 3.537397 3.953381 4.440033 4.796903 3.251616 6.434679 7.172327 6.528869 7.306315 1.909638 2.540914 0.000000 4.489814 4.787405 6.130788 6.808666 6.638420 7.731150 3.862498 3.218187 3.610778 2.976574 2.533240 2.637528 1.468424 2.550770 3.404059 2.684654 3.101127 7.013352 8.048076 5.643294 5.820985 4.475705 5.527443 4.221984 0.000000 5.269897 5.319185 6.607169 7.589341 6.958459 8.560962 4.171339 4.099934 4.490553 4.003766 3.055183 3.001745 2.044903 2.906907 3.913623 3.018303 3.082549 7.628880 8.623080 6.511433 6.793875 4.458812 5.487334 3.746354 1.107180 0.000000 4.990338 5.437162 6.740168 7.179156 7.306027 8.024411 4.680579 3.757653 4.207195 3.199279 3.398849 3.655738 2.142590 2.735452 3.573719 2.432687 3.444375 7.502820 8.531490 5.985184 6.030695 5.351965 6.363788 5.154263 1.093056 1.760609 0.000000 4.586740 5.017970 6.411167 6.955446 6.975865 7.855988 4.136269 3.152404 3.198618 3.020604 2.658266 2.393143 2.150991 3.473687 4.180709 3.706882 4.039206 7.249996 8.313426 5.711505 5.797500 4.830929 5.910091 4.586971 1.091892 1.768778 1.814006 0.000000 0.8722021 0.3356012 0.2639836 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -516.782475217436 -516.782475217 1 5.045648283897e+02 -2.831157647736e+03 9.823864232337e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=320272606. IVT= 193275 IEndB= 193275 NGot= 5502926848 MDV= 5190820798 LenX= 5190820798 LenY= 5190764188 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= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 5502926341 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=323395680. 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= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.80D-15 1.15D-09 XBig12= 3.34D+02 1.24D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.80D-15 1.15D-09 XBig12= 1.92D+01 7.84D-01. 84 vectors produced by pass 2 Test12= 9.80D-15 1.15D-09 XBig12= 2.29D-01 5.83D-02. 84 vectors produced by pass 3 Test12= 9.80D-15 1.15D-09 XBig12= 7.02D-04 4.90D-03. 84 vectors produced by pass 4 Test12= 9.80D-15 1.15D-09 XBig12= 6.87D-07 7.09D-05. 60 vectors produced by pass 5 Test12= 9.80D-15 1.15D-09 XBig12= 4.82D-10 1.99D-06. 7 vectors produced by pass 6 Test12= 9.80D-15 1.15D-09 XBig12= 3.30D-13 6.01D-08. 1 vectors produced by pass 7 Test12= 9.80D-15 1.15D-09 XBig12= 3.47D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.401 5.481 298.584 -25.716 17.331 113.096 232.350 -6.763 351.555 -38.023 22.635 146.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1781.700S 2022-10-19T18:03:13.000 -10.24042 -10.23903 -10.22851 -10.22676 -10.21407 -10.21320 -10.21144 -10.21056 -0.94139 -0.89310 -0.85602 -0.83081 -0.79335 -0.77538 -0.76517 -0.74732 -0.69237 -0.65984 -0.61405 -0.60905 -0.57481 -0.54354 -0.53494 -0.52037 -0.51360 -0.49060 -0.47997 -0.46582 -0.46383 -0.45291 -0.44466 -0.43767 -0.43461 -0.42937 -0.41111 -0.40075 -0.39506 -0.37560 -0.36818 -0.36098 -0.31734 -0.31318 -0.27684 -0.24922 -0.15711 -0.07109 -0.03269 -0.02118 0.01714 0.05308 0.07445 0.07895 0.08795 0.09628 0.10138 0.10886 0.11631 0.12847 0.13487 0.13761 0.14474 0.15267 0.16910 0.17585 0.17840 0.18345 0.20931 0.22506 0.25256 0.25343 0.27543 0.28606 0.31213 0.31908 0.33880 0.36641 0.42213 0.43227 0.44333 0.44850 0.45485 0.46398 0.47857 0.48067 0.48709 0.50256 0.50696 0.51364 0.52842 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2.97378 3.19930 3.40851 19.19320 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 C C C C H H C C H H C H C C H H H C H C H C H Br C H H H 0.104584 0.114912 -0.182842 -0.132619 0.165666 0.164219 0.186360 -0.392755 0.237928 0.217565 -0.282935 0.237966 0.297757 -0.529703 0.238867 0.227798 0.260067 -0.139094 0.164329 -0.177936 0.164388 -0.311301 0.225974 -0.071448 -0.525608 0.266960 0.238104 0.232797 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 11 13 14 18 20 22 24 25 C C C C C C C C C C C C Br C 0.104584 0.114912 -0.017175 0.031599 0.186360 0.062738 -0.044969 0.297757 0.197029 0.025235 -0.013548 -0.085327 -0.071448 0.212254 1.00000 2.95922771e+00 -4.82244128e-02 4.95016279e-01 1.87401044e+02 5.48144159e+00 2.98583585e+02 -2.57162239e+01 1.73305476e+01 1.13095926e+02 -0.0005 -0.0004 0.0005 4.9104 7.6763 25.2517 52.5264 72.6527 91.9293 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 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