Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCE)-wB97x-D/def2-SVP ES64L-G16RevA.03 18-Mar-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 29 29 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;22;24;28;1;4;10;12;14;15;16;21;23;25;26;27;29/rA:29nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1018,-.6268,1.8279;.564,-1.0205,.6424;-1.2783,-.3243,1.7536;-1.9224,.0698,2.6772;-1.6647,-.597,.3083;-3.0019,-.4218,-.2403;-4.1214,-.2526,.5959;-3.1878,-.433,-1.6374;-5.3906,-.1048,.0453;-3.9991,-.2416,1.6784;-4.4567,-.2805,-2.1789;-2.3307,-.546,-2.304;-5.5615,-.1177,-1.3386;-6.2524,.021,.7036;-4.5883,-.2845,-3.2626;-6.5592,.0019,-1.7669;1.9241,-1.4008,.3824;2.8895,-1.4215,1.4154;2.305,-1.7605,-.9296;4.1943,-1.7918,1.1368;2.6275,-1.1538,2.4406;3.6149,-2.1279,-1.1977;1.5781,-1.7492,-1.7419;4.5572,-2.1442,-.1675;4.9369,-1.8088,1.936;3.9052,-2.4032,-2.2127;5.5881,-2.4349,-.381;-.5316,-1.0022,-.3154;-.4262,-1.2947,-1.3562; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/cleave_OH/pyrrol2one.log nprocshared=44 mem=120GB chk=pyrrol2one.chk # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) no 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=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=10,74=-58/1,2,3 4//1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 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 SMD(DCE)-wB97x-D/def2-SVP 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 1 1 2 2 3 3 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 22 22 24 28 2 3 17 28 4 5 6 28 7 8 9 10 11 12 13 14 13 15 16 18 19 20 21 22 23 24 25 24 26 27 29 1.3319 1.4148 1.4361 1.4553 1.193 1.5207 1.456 1.3553 1.4075 1.4094 1.3914 1.0894 1.3881 1.0917 1.3945 1.0917 1.3976 1.0917 1.0923 1.4141 1.4127 1.3846 1.0915 1.3867 1.0901 1.3989 1.0911 1.3962 1.091 1.0922 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 17 1 1 4 3 3 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 2 2 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 5 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 28 28 28 3 17 28 28 4 5 5 6 28 28 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 5 29 29 110.7876 124.62 108.7114 126.6679 123.8196 105.0374 131.1386 124.7396 106.1716 129.0844 121.4061 119.5774 119.014 120.2084 120.1493 119.6416 120.4227 120.1767 119.3934 120.2366 119.5865 120.1769 120.0596 119.8078 120.1322 120.058 120.005 119.9369 121.2103 119.4042 119.3855 120.0124 121.2462 118.7408 120.1161 120.6371 119.2464 119.9667 119.8722 120.1611 119.863 119.8759 120.2611 120.6562 119.6155 119.7282 109.2881 123.652 127.0477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 2 2 1 1 28 28 1 1 17 17 1 1 4 4 3 3 28 28 3 3 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 2 2 19 19 2 2 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 2 2 3 3 17 17 17 17 28 28 28 28 5 5 5 5 6 6 6 6 28 28 28 28 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 17 28 4 5 18 19 18 19 5 29 5 29 6 28 6 28 7 8 7 8 2 29 2 29 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 -179.917 -0.1839 -178.8227 0.4896 1.9832 -177.9909 -177.7016 2.3243 -0.2439 -179.0578 179.4822 0.6684 -179.9225 -0.6218 -0.6812 178.6195 -13.7977 166.7817 167.0676 -12.353 0.5276 179.2905 179.7873 -1.4498 -179.1529 0.5467 0.271 179.9706 179.3741 -1.6048 -0.0604 178.9606 -0.2693 179.706 -179.9704 0.0049 -0.1524 179.6226 -179.181 0.5939 0.0544 -179.8033 -179.9207 0.2216 0.1568 -179.9854 -179.6173 0.2404 -179.9761 0.3064 -0.002 -179.7195 179.8852 0.133 -0.0893 -179.8415 0.0664 -179.8813 179.7909 -0.1568 0.1152 -179.891 179.8709 -0.1354 -0.0409 179.9691 179.9066 -0.0834 -0.0506 179.9393 179.9556 -0.0544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 29 1.00e+00 60 F Berny optimization. local minimum Step number 25 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00328 0.01071 0.01365 0.01688 0.01827 0.01837 0.01959 0.02038 0.02076 0.02095 0.02099 0.02119 0.02127 0.02146 0.02161 0.02164 0.02170 0.02176 0.02193 0.02205 0.02215 0.02265 0.02327 0.03560 0.06761 0.12287 0.14943 0.15739 0.15919 0.15955 0.16001 0.16002 0.16005 0.16021 0.16071 0.16126 0.20616 0.21901 0.21996 0.22002 0.22117 0.22842 0.23470 0.23796 0.24242 0.24867 0.26622 0.26933 0.30984 0.33245 0.34537 0.34555 0.34595 0.34614 0.34617 0.34686 0.34702 0.34720 0.34848 0.35217 0.35592 0.36464 0.37102 0.39282 0.40868 0.41529 0.41713 0.42876 0.43781 0.44708 0.45113 0.45441 0.45679 0.45848 0.46744 0.47638 0.48958 0.52916 0.61802 1.10018 -3.67229777e-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 R30 R31 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 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 2.44901 2.66970 2.77079 2.82298 2.27213 2.89423 2.77193 2.53718 2.65460 2.65767 2.63366 2.05978 2.62837 2.06432 2.63483 2.06428 2.63929 2.06424 2.06451 2.65694 2.65241 2.62467 2.06235 2.63226 2.06153 2.64167 2.06372 2.63538 2.06344 2.06456 2.05673 1.85332 2.13911 1.97559 2.16848 2.16386 1.90211 2.21717 2.19505 1.82691 2.26105 2.11728 2.09397 2.07187 2.10163 2.08804 2.09351 2.10620 2.08939 2.08749 2.10046 2.08662 2.09610 2.09654 2.08993 2.09670 2.08964 2.09724 2.09629 2.08282 2.11802 2.08235 2.09983 2.07406 2.10929 2.09785 2.10534 2.08000 2.09410 2.09293 2.09616 2.09513 2.09086 2.09719 2.09711 2.09301 2.09306 1.86684 2.18916 2.22706 -3.14039 -0.00270 -3.12728 0.00476 -0.01141 3.13001 3.13452 -0.00724 -0.00066 -3.12620 3.13695 0.01141 -3.12830 -0.00518 0.00337 3.12649 -0.38709 2.76741 2.77768 -0.35101 0.00340 3.12849 3.12556 -0.03255 -3.12065 0.02015 0.00820 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-0.00001 -0.00016 -0.00016 -0.00018 -0.00017 0.00003 0.00012 0.00005 0.00013 0.00001 0.00003 0.00004 0.00005 0.00007 0.00006 0.00005 0.00004 -0.00003 -0.00012 -0.00002 -0.00010 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00006 -0.00002 -0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00005 0.00004 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 -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 0.00001 0.00000 0.00000 2.44900 2.66968 2.77081 2.82292 2.27214 2.89422 2.77193 2.53721 2.65460 2.65767 2.63366 2.05978 2.62836 2.06431 2.63482 2.06428 2.63929 2.06424 2.06451 2.65692 2.65242 2.62469 2.06235 2.63224 2.06153 2.64166 2.06372 2.63540 2.06344 2.06456 2.05674 1.85332 2.13910 1.97560 2.16848 2.16385 1.90210 2.21719 2.19507 1.82691 2.26103 2.11728 2.09397 2.07186 2.10164 2.08802 2.09352 2.10620 2.08939 2.08748 2.10046 2.08662 2.09611 2.09655 2.08993 2.09669 2.08964 2.09726 2.09628 2.08282 2.11801 2.08236 2.09982 2.07409 2.10927 2.09785 2.10532 2.08002 2.09410 2.09291 2.09618 2.09513 2.09085 2.09720 2.09711 2.09301 2.09307 1.86684 2.18922 2.22700 -3.14042 -0.00271 -3.12731 0.00475 -0.01157 3.12986 3.13435 -0.00741 -0.00063 -3.12608 3.13700 0.01154 -3.12828 -0.00515 0.00341 3.12654 -0.38702 2.76746 2.77773 -0.35097 0.00337 3.12837 3.12554 -0.03265 -3.12063 0.02015 0.00823 -3.13418 3.12180 -0.03577 -0.00723 3.11838 -0.00392 3.13675 3.13848 -0.00403 0.00190 3.13740 -3.12373 0.01177 -0.00154 -3.13929 3.14097 0.00323 0.00255 3.14030 -3.13292 0.00482 3.14144 -0.00036 0.00001 3.14139 -3.14090 -0.00075 0.00053 3.14068 -0.00028 3.14097 3.14153 -0.00041 -0.00080 3.14113 -3.14096 0.00096 0.00002 3.14144 -3.14124 0.00019 0.00052 -3.14090 -3.14140 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000560 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.813827e-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 R30 R31 1 1 2 2 3 3 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 22 22 24 28 2 3 17 28 4 5 6 28 7 8 9 10 11 12 13 14 13 15 16 18 19 20 21 22 23 24 25 24 26 27 29 1.296 1.4127 1.4662 1.4939 1.2024 1.5316 1.4668 1.3426 1.4048 1.4064 1.3937 1.09 1.3909 1.0924 1.3943 1.0924 1.3967 1.0923 1.0925 1.406 1.4036 1.3889 1.0913 1.3929 1.0909 1.3979 1.0921 1.3946 1.0919 1.0925 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 17 1 1 4 3 3 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 2 2 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 5 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 28 28 28 3 17 28 28 4 5 5 6 28 28 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 5 29 29 106.1872 122.5622 113.1927 124.2447 123.9803 108.9828 127.0343 125.7669 104.6743 129.5489 121.3112 119.9755 118.7092 120.4147 119.6359 119.9493 120.6764 119.713 119.6044 120.3475 119.5547 120.0978 120.1229 119.7441 120.1321 119.7277 120.1632 120.1088 119.3369 121.3534 119.3096 120.3114 118.8351 120.8534 120.1979 120.6269 119.1752 119.9829 119.9158 120.1013 120.0424 119.7974 120.1602 120.1557 119.9206 119.9237 106.9622 125.4296 127.601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D71 3 3 2 2 1 1 28 28 1 1 17 17 1 1 4 4 3 3 28 28 3 3 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 2 2 19 19 2 2 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 2 2 3 3 17 17 17 17 28 28 28 28 5 5 5 5 6 6 6 6 28 28 28 28 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 17 28 4 5 18 19 18 19 5 29 5 29 6 28 6 28 7 8 7 8 2 29 2 29 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 -179.931 -0.1545 -179.1799 0.2725 -0.6535 179.3366 179.595 -0.4148 -0.038 -179.1182 179.7341 0.6539 -179.2382 -0.2967 0.193 179.1346 -22.1786 158.5609 159.1494 -20.1111 0.195 179.2491 179.0812 -1.8648 -178.7999 1.1546 0.4698 -179.5757 178.8664 -2.0462 -0.4133 178.6741 -0.2241 179.7235 179.8216 -0.2309 0.109 179.7602 -178.9794 0.6718 -0.0879 -179.8677 179.9648 0.185 0.1453 179.9252 -179.5046 0.2754 179.9899 -0.0212 -0.0004 179.9884 -179.9591 -0.0419 0.031 179.9483 -0.0155 179.9651 179.9959 -0.0235 -0.0457 179.973 -179.9641 0.0546 0.0009 179.9911 -179.9796 0.0106 0.0297 -179.9605 -179.9891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;22;24;28;1;4;10;12;14;15;16;21;23;25;26;27;29/rA:29nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1018,-.6268,1.8279;.564,-1.0205,.6424;-1.2783,-.3243,1.7536;-1.9224,.0698,2.6772;-1.6647,-.597,.3083;-3.0019,-.4218,-.2403;-4.1214,-.2526,.5959;-3.1878,-.433,-1.6374;-5.3906,-.1048,.0453;-3.9991,-.2416,1.6784;-4.4567,-.2805,-2.1789;-2.3307,-.546,-2.304;-5.5615,-.1177,-1.3386;-6.2524,.021,.7036;-4.5883,-.2845,-3.2626;-6.5592,.0019,-1.7669;1.9241,-1.4008,.3824;2.8895,-1.4215,1.4154;2.305,-1.7605,-.9296;4.1943,-1.7918,1.1368;2.6275,-1.1538,2.4406;3.615,-2.1279,-1.1977;1.5781,-1.7492,-1.7419;4.5572,-2.1442,-.1675;4.9369,-1.8088,1.936;3.9052,-2.4032,-2.2127;5.5881,-2.4349,-.381;-.5316,-1.0022,-.3154;-.4262,-1.2947,-1.3562; 0.000000 1.331940 0.000000 1.414811 2.261273 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3.31162 3.40961 3.42469 3.63172 3.70534 3.73487 3.74911 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 N C C O C C C C C H C H C H H H C C C C H C H C H H H C H -0.233939 0.045706 0.230028 -0.178623 -0.027816 0.019224 -0.047040 -0.054045 -0.035575 0.037863 -0.035271 0.040188 -0.026874 0.048162 0.047683 0.050773 0.010904 -0.022408 -0.042246 -0.033639 0.040543 -0.032967 0.049125 -0.010133 0.053702 0.051448 0.057501 -0.066841 0.064565 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1118 -2.1990 -6.0722 6.7946 -77.2537 -103.6721 -104.1659 -6.3632 6.6821 2.7417 17.7769 -8.6415 -9.1354 -6.3632 6.6821 2.7417 173.3863 278.7610 -88.2742 84.9981 52.2038 -27.2304 67.9224 78.0635 -17.1320 12.4879 -5751.8516 -973.6852 -1199.2035 268.2267 -171.0484 516.7462 25.1394 -197.9907 12.2680 -1332.6835 -1213.6812 -339.1134 -4.7568 -146.9878 148.7315 0 -745.5168621 4.476E-9 6.254E-6 13.2166855,-6.4247753,-6.7919102,-4.7309156,4.9679427,2.0383619 C01 [X(C16H11N1O1)] 0.8308438 -0.8651383 -2.3890042 -0.000011320 -0.000004476 -0.000005487 -0.000024819 0.000008817 -0.000004220 0.000008554 -0.000004531 -0.000000549 0.000001058 -0.000002569 0.000002736 -0.000009915 0.000002533 0.000006107 0.000004504 -0.000000640 -0.000002696 -0.000004100 0.000002295 0.000000730 0.000000879 -0.000001871 -0.000001674 -0.000001033 0.000000126 -0.000003164 0.000000696 -0.000001683 -0.000002302 0.000004231 0.000001772 -0.000000651 -0.000001790 0.000005047 0.000000422 -0.000001083 0.000000848 0.000000970 0.000000255 -0.000000883 -0.000001395 0.000001174 0.000002909 -0.000001148 0.000001421 0.000001558 -0.000003065 0.000014917 -0.000003509 0.000004220 -0.000014969 0.000001171 -0.000000042 0.000007756 -0.000004291 -0.000006315 0.000009364 -0.000005589 -0.000007430 0.000000905 -0.000002253 0.000002816 -0.000011438 0.000003139 -0.000002013 -0.000000711 0.000001736 0.000000990 0.000002045 0.000002627 0.000012423 -0.000002356 -0.000001083 0.000003409 0.000000386 0.000001935 0.000000448 -0.000000309 0.000000163 0.000001693 0.000030412 -0.000001417 0.000005115 -0.000004714 -0.000001883 0.000000072 222.1772999999999 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;22;24;28;1;4;10;12;14;15;16;21;23;25;26;27;29/rA:29nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1723,-.5927,1.8127;.5546,-1.0069,.6458;-1.2051,-.3013,1.6953;-1.8813,.1229,2.5945;-1.6573,-.6003,.2629;-3.013,-.4133,-.2649;-4.1292,-.3742,.5872;-3.2161,-.2847,-1.6506;-5.4115,-.2205,.0635;-3.9885,-.4655,1.6642;-4.4976,-.1303,-2.1687;-2.3579,-.291,-2.3265;-5.6007,-.0993,-1.3126;-6.2699,-.1964,.7387;-4.6375,-.0278,-3.2472;-6.6071,.0232,-1.7196;1.9359,-1.4114,.3656;2.8961,-1.3393,1.39;2.3194,-1.8693,-.9046;4.2102,-1.7174,1.147;2.5895,-.9819,2.3746;3.6382,-2.2482,-1.144;1.5918,-1.9347,-1.7148;4.583,-2.1726,-.1211;4.9509,-1.6583,1.9473;3.9293,-2.6039,-2.1345;5.6171,-2.4697,-.3112;-.549,-1.031,-.3607;-.4527,-1.3562,-1.3949; Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCE)-wB97x-D/def2-SVP ES64L-G16RevA.03 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP 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 0 222.1772999999999 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;22;24;28;1;4;10;12;14;15;16;21;23;25;26;27;29/rA:29nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1723,-.5927,1.8127;.5546,-1.0069,.6458;-1.2051,-.3013,1.6953;-1.8813,.1229,2.5945;-1.6573,-.6003,.2629;-3.013,-.4133,-.2649;-4.1292,-.3742,.5872;-3.2161,-.2847,-1.6506;-5.4115,-.2205,.0635;-3.9885,-.4655,1.6642;-4.4976,-.1303,-2.1687;-2.3579,-.291,-2.3265;-5.6007,-.0993,-1.3126;-6.2699,-.1964,.7387;-4.6375,-.0278,-3.2472;-6.6071,.0232,-1.7196;1.9359,-1.4114,.3656;2.8961,-1.3393,1.39;2.3194,-1.8693,-.9046;4.2102,-1.7174,1.147;2.5895,-.9819,2.3746;3.6382,-2.2482,-1.144;1.5918,-1.9347,-1.7148;4.583,-2.1726,-.1211;4.9509,-1.6583,1.9473;3.9293,-2.6039,-2.1345;5.6171,-2.4697,-.3112;-.549,-1.031,-.3607;-.4527,-1.3562,-1.3949; SMD(DCE)-wB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 2 2 3 3 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 22 22 24 28 2 3 17 28 4 5 6 28 7 8 9 10 11 12 13 14 13 15 16 18 19 20 21 22 23 24 25 24 26 27 29 1.296 1.4127 1.4662 1.4939 1.2024 1.5316 1.4668 1.3426 1.4048 1.4064 1.3937 1.09 1.3909 1.0924 1.3943 1.0924 1.3967 1.0923 1.0925 1.406 1.4036 1.3889 1.0913 1.3929 1.0909 1.3979 1.0921 1.3946 1.0919 1.0925 1.0884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 17 1 1 4 3 3 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 2 2 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 5 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 28 28 28 3 17 28 28 4 5 5 6 28 28 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 5 29 29 106.1872 122.5622 113.1927 124.2447 123.9803 108.9828 127.0343 125.7669 104.6743 129.5489 121.3112 119.9755 118.7092 120.4147 119.6359 119.9493 120.6764 119.713 119.6044 120.3475 119.5547 120.0978 120.1229 119.7441 120.1321 119.7277 120.1632 120.1088 119.3369 121.3534 119.3096 120.3114 118.8351 120.8534 120.1979 120.6269 119.1752 119.9829 119.9158 120.1013 120.0424 119.7974 120.1602 120.1557 119.9206 119.9237 106.9622 125.4296 127.601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D72 3 3 2 2 1 1 28 28 1 1 17 17 1 1 4 4 3 3 28 28 3 3 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 2 2 19 19 2 2 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 2 2 3 3 17 17 17 17 28 28 28 28 5 5 5 5 6 6 6 6 28 28 28 28 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 17 28 4 5 18 19 18 19 5 29 5 29 6 28 6 28 7 8 7 8 2 29 2 29 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 -179.931 -0.1545 -179.1799 0.2725 -0.6535 179.3366 179.595 -0.4148 -0.038 -179.1182 179.7341 0.6539 -179.2382 -0.2967 0.193 179.1346 -22.1786 158.5609 159.1494 -20.1111 0.195 179.2491 179.0812 -1.8648 -178.7999 1.1546 0.4698 -179.5757 178.8664 -2.0462 -0.4133 178.6741 -0.2241 179.7235 179.8216 -0.2309 0.109 179.7602 -178.9794 0.6718 -0.0879 -179.8677 179.9648 0.185 0.1453 179.9252 -179.5046 0.2754 179.9899 -0.0212 -0.0004 179.9884 -179.9591 -0.0419 0.031 179.9483 -0.0155 179.9651 179.9959 -0.0235 -0.0457 179.973 -179.9641 0.0546 0.0009 179.9911 -179.9796 0.0106 0.0297 -179.9605 -179.9891 0.0207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00276 0.00312 0.01079 0.01295 0.01499 0.01602 0.01739 0.01814 0.01820 0.01893 0.01924 0.02305 0.02372 0.02464 0.02478 0.02480 0.02661 0.02667 0.02836 0.02894 0.02977 0.03015 0.03035 0.03046 0.03568 0.06567 0.10123 0.10779 0.10816 0.11232 0.11421 0.11693 0.11763 0.12169 0.12194 0.12484 0.12587 0.16365 0.16831 0.18507 0.19280 0.19305 0.19488 0.19784 0.20066 0.20419 0.20755 0.22693 0.24122 0.27578 0.28344 0.30239 0.31041 0.33376 0.33629 0.35402 0.36304 0.36403 0.36475 0.36505 0.36548 0.36627 0.36677 0.36744 0.37223 0.37402 0.37878 0.38861 0.43313 0.43456 0.44092 0.44858 0.48524 0.48638 0.48962 0.49024 0.52697 0.52792 0.55661 0.63629 0.92829 Angle between quadratic step and forces= 68.61 degrees. 1 2 0.00013014 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 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 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 2.44901 2.66970 2.77079 2.82298 2.27213 2.89423 2.77193 2.53718 2.65460 2.65767 2.63366 2.05978 2.62837 2.06432 2.63483 2.06428 2.63929 2.06424 2.06451 2.65694 2.65241 2.62467 2.06235 2.63226 2.06153 2.64167 2.06372 2.63538 2.06344 2.06456 2.05673 1.85332 2.13911 1.97559 2.16848 2.16386 1.90211 2.21717 2.19505 1.82691 2.26105 2.11728 2.09397 2.07187 2.10163 2.08804 2.09351 2.10620 2.08939 2.08749 2.10046 2.08662 2.09610 2.09654 2.08993 2.09670 2.08964 2.09724 2.09629 2.08282 2.11802 2.08235 2.09983 2.07406 2.10929 2.09785 2.10534 2.08000 2.09410 2.09293 2.09616 2.09513 2.09086 2.09719 2.09711 2.09301 2.09306 1.86684 2.18916 2.22706 -3.14039 -0.00270 -3.12728 0.00476 -0.01141 3.13001 3.13452 -0.00724 -0.00066 -3.12620 3.13695 0.01141 -3.12830 -0.00518 0.00337 3.12649 -0.38709 2.76741 2.77768 -0.35101 0.00340 3.12849 3.12556 -0.03255 -3.12065 0.02015 0.00820 -3.13419 3.12181 -0.03571 -0.00721 3.11845 -0.00391 3.13677 3.13848 -0.00403 0.00190 3.13741 -3.12378 0.01173 -0.00153 -3.13928 3.14098 0.00323 0.00254 3.14029 -3.13295 0.00481 3.14142 -0.00037 -0.00001 3.14139 -3.14088 -0.00073 0.00054 3.14069 -0.00027 3.14098 3.14152 -0.00041 -0.00080 3.14112 -3.14097 0.00095 0.00002 3.14144 -3.14124 0.00018 0.00052 -3.14090 -3.14140 0.00036 -0.00001 -0.00001 0.00001 -0.00002 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 -0.00001 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00003 -0.00007 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00000 -0.00019 -0.00017 -0.00019 -0.00017 0.00005 0.00012 0.00005 0.00012 0.00001 0.00004 0.00004 0.00006 0.00011 0.00010 0.00008 0.00007 -0.00005 -0.00012 -0.00003 -0.00010 0.00002 0.00000 0.00003 0.00002 -0.00002 -0.00007 -0.00003 -0.00008 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00005 0.00005 -0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00003 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00004 0.00003 -0.00007 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00000 -0.00019 -0.00017 -0.00019 -0.00017 0.00005 0.00012 0.00005 0.00012 0.00001 0.00004 0.00004 0.00006 0.00011 0.00010 0.00008 0.00007 -0.00005 -0.00012 -0.00003 -0.00010 0.00002 0.00000 0.00003 0.00002 -0.00002 -0.00007 -0.00003 -0.00008 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00005 0.00005 -0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00003 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 2.44901 2.66965 2.77082 2.82291 2.27214 2.89423 2.77193 2.53721 2.65461 2.65767 2.63366 2.05978 2.62836 2.06431 2.63482 2.06428 2.63929 2.06424 2.06451 2.65691 2.65242 2.62470 2.06235 2.63224 2.06153 2.64165 2.06372 2.63541 2.06344 2.06456 2.05673 1.85332 2.13910 1.97560 2.16848 2.16386 1.90210 2.21718 2.19507 1.82690 2.26104 2.11728 2.09398 2.07186 2.10164 2.08802 2.09352 2.10620 2.08940 2.08748 2.10046 2.08662 2.09611 2.09655 2.08993 2.09669 2.08964 2.09726 2.09628 2.08281 2.11801 2.08236 2.09982 2.07409 2.10927 2.09784 2.10532 2.08002 2.09410 2.09290 2.09619 2.09514 2.09086 2.09719 2.09712 2.09301 2.09306 1.86684 2.18921 2.22700 -3.14042 -0.00272 -3.12731 0.00475 -0.01159 3.12984 3.13434 -0.00741 -0.00061 -3.12608 3.13701 0.01153 -3.12828 -0.00514 0.00341 3.12655 -0.38698 2.76751 2.77777 -0.35093 0.00335 3.12837 3.12553 -0.03264 -3.12063 0.02016 0.00823 -3.13417 3.12179 -0.03578 -0.00724 3.11837 -0.00392 3.13675 3.13848 -0.00403 0.00190 3.13740 -3.12372 0.01177 -0.00155 -3.13929 3.14097 0.00323 0.00255 3.14030 -3.13292 0.00482 3.14145 -0.00035 0.00001 3.14139 -3.14090 -0.00076 0.00053 3.14068 -0.00028 3.14097 3.14152 -0.00041 -0.00080 3.14113 -3.14096 0.00096 0.00002 3.14144 -3.14124 0.00018 0.00053 -3.14090 -3.14140 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000610 0.000130 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.409399e-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 R30 R31 1 1 2 2 3 3 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 22 22 24 28 2 3 17 28 4 5 6 28 7 8 9 10 11 12 13 14 13 15 16 18 19 20 21 22 23 24 25 24 26 27 29 1.296 1.4127 1.4662 1.4939 1.2024 1.5316 1.4668 1.3426 1.4048 1.4064 1.3937 1.09 1.3909 1.0924 1.3943 1.0924 1.3967 1.0923 1.0925 1.406 1.4036 1.3889 1.0913 1.3929 1.0909 1.3979 1.0921 1.3946 1.0919 1.0925 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 17 1 1 4 3 3 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 2 2 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 5 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 28 28 28 3 17 28 28 4 5 5 6 28 28 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 5 29 29 106.1872 122.5622 113.1927 124.2447 123.9803 108.9828 127.0343 125.7669 104.6743 129.5489 121.3112 119.9755 118.7092 120.4147 119.6359 119.9493 120.6764 119.713 119.6044 120.3475 119.5547 120.0978 120.1229 119.7441 120.1321 119.7277 120.1632 120.1088 119.3369 121.3534 119.3096 120.3114 118.8351 120.8534 120.1979 120.6269 119.1752 119.9829 119.9158 120.1013 120.0424 119.7974 120.1602 120.1557 119.9206 119.9237 106.9622 125.4296 127.601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D71 3 3 2 2 1 1 28 28 1 1 17 17 1 1 4 4 3 3 28 28 3 3 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 2 2 19 19 2 2 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 2 2 3 3 17 17 17 17 28 28 28 28 5 5 5 5 6 6 6 6 28 28 28 28 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 17 28 4 5 18 19 18 19 5 29 5 29 6 28 6 28 7 8 7 8 2 29 2 29 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 -179.931 -0.1545 -179.1799 0.2725 -0.6535 179.3366 179.595 -0.4148 -0.038 -179.1182 179.7341 0.6539 -179.2382 -0.2967 0.193 179.1346 -22.1786 158.5609 159.1494 -20.1111 0.195 179.2491 179.0812 -1.8648 -178.7999 1.1546 0.4698 -179.5757 178.8664 -2.0462 -0.4133 178.6741 -0.2241 179.7235 179.8216 -0.2309 0.109 179.7602 -178.9794 0.6718 -0.0879 -179.8677 179.9648 0.185 0.1453 179.9252 -179.5046 0.2754 179.9899 -0.0212 -0.0004 179.9884 -179.9591 -0.0419 0.031 179.9483 -0.0155 179.9651 179.9959 -0.0235 -0.0457 179.973 -179.9641 0.0546 0.0009 179.9911 -179.9796 0.0106 0.0297 -179.9605 -179.9891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 29 29 29 1.00e+00 60 F 0.000000 1.295963 0.000000 1.412743 2.167064 0.000000 2.310902 3.317784 1.202361 0.000000 2.397739 2.281339 1.531558 2.451443 0.000000 3.807187 3.729623 2.668985 3.121602 1.466844 0.000000 4.477933 4.726731 3.127828 3.054375 2.503327 1.404753 0.000000 4.854914 4.473656 3.903741 4.468590 2.488161 1.406378 2.418525 0.000000 5.863190 6.045909 4.512570 4.357331 3.778713 2.428563 1.393673 2.786080 0.000000 4.165364 4.687291 2.788416 2.377384 2.723351 2.162336 1.089991 3.408378 2.155729 0.000000 6.154085 5.849365 5.079360 5.440279 3.768409 2.430715 2.791022 1.390872 2.413704 3.881004 0.000000 4.860624 4.222568 4.183739 4.961273 2.700247 2.166606 3.410795 1.092390 3.878347 4.314467 2.151513 0.000000 6.583133 6.522829 5.330013 5.398897 4.275948 2.809309 2.418663 2.415562 1.394290 3.405028 1.396652 3.402985 0.000000 6.543121 6.873181 5.155443 4.775578 4.654716 3.414925 2.153478 3.878445 1.092371 2.476660 3.405595 4.970709 2.159838 0.000000 7.003903 6.562916 6.023581 6.460936 4.640012 3.417781 3.883347 2.152974 3.405414 4.973323 1.092348 2.472491 2.162308 4.310483 0.000000 7.669173 7.612291 6.399086 6.399571 5.368421 3.901802 3.408719 3.405637 2.160635 4.306503 2.162181 4.303755 1.092493 2.491029 2.493052 0.000000 2.423796 1.466237 3.586951 4.678963 3.684957 5.087747 6.157074 5.645981 7.449421 6.138365 7.032297 5.190278 7.831828 8.303652 7.627239 8.910006 0.000000 2.855750 2.479257 4.241516 5.139254 4.748640 6.205963 7.136547 6.907718 8.486941 6.945253 8.294156 6.520445 9.002062 9.259944 8.943053 10.091430 1.405991 0.000000 3.691005 2.502309 4.651877 5.818741 4.334368 5.564474 6.785591 5.805931 7.963828 6.954040 7.147946 5.137093 8.125682 8.903644 7.568102 9.161185 1.403594 2.424665 0.000000 4.244243 3.757571 5.624251 6.526013 6.037976 7.474608 8.465430 8.064103 9.797626 8.309909 9.451948 7.565744 10.243159 10.597850 10.022240 11.325281 2.424265 1.388916 2.794188 0.000000 2.512038 2.670219 3.914570 4.610528 4.758156 6.219223 6.978885 7.098829 8.362877 6.636400 8.461315 6.859641 9.025166 9.043399 9.205632 10.116839 2.155907 1.091350 3.407880 2.162143 0.000000 4.847253 3.775251 5.942220 7.075548 5.721611 6.955467 8.175644 7.147977 9.352415 8.320526 8.469180 6.417351 9.487027 10.292023 8.822707 10.509838 2.424281 2.792585 1.392933 2.420269 3.883831 0.000000 4.032317 2.740242 4.703151 5.904749 4.030906 5.061741 6.361123 5.083559 7.426150 6.687024 6.367320 4.321586 7.433883 8.417136 6.692388 8.429422 2.172625 3.419948 1.090915 3.885025 4.315871 2.147530 0.000000 5.068608 4.263196 6.348532 7.377754 6.446774 7.798467 8.924049 8.168866 10.185115 8.920381 9.530061 7.522055 10.460735 11.064889 9.969477 11.515038 2.797116 2.413261 2.414575 1.397913 3.408882 1.394584 3.397675 0.000000 4.897892 4.630920 6.308868 7.090183 6.901065 8.358731 9.270762 9.029503 10.629990 9.023118 10.418776 8.576363 11.153204 11.380057 11.026249 12.241796 3.413711 2.152822 3.886258 1.092071 2.493272 3.409924 4.977081 2.162886 0.000000 5.808687 4.654951 6.806726 7.972551 6.400882 7.515968 8.793064 7.527922 9.887516 9.038510 8.782518 6.701895 9.887844 10.866249 9.014637 10.866880 3.412663 3.884512 2.155046 3.410718 4.975753 1.091927 2.467355 2.160399 4.312674 0.000000 6.138412 5.355699 7.434387 8.449249 7.532588 8.871825 10.009363 9.197450 11.261858 10.009310 10.546552 8.509320 11.509120 12.147875 10.942495 12.555007 3.889636 3.402329 3.404038 2.161328 4.311985 2.158369 4.296415 1.092520 2.490570 2.488190 0.000000 2.331524 1.493857 2.278182 3.440872 1.342619 2.542096 3.761344 3.055213 4.947875 4.031194 4.435280 2.772019 5.224370 5.885122 5.104286 6.297523 2.616601 3.876686 3.037414 5.039292 4.163463 4.430312 2.689463 5.262919 5.997441 5.067075 6.331851 0.000000 3.355930 2.302439 3.350842 4.488152 2.184127 2.953125 4.290583 2.974849 5.292115 4.759529 4.296812 2.373227 5.299825 6.303732 4.765240 6.315398 2.967781 4.355563 2.861499 5.323066 4.858449 4.194571 2.148753 5.258160 6.360907 4.615837 6.265524 1.088377 0.000000 1.2198234 0.1932787 0.1679152 1 -745.516862051 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2285925167. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.67D-14 1.11D-09 XBig12= 1.61D+02 6.84D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.67D-14 1.11D-09 XBig12= 1.18D+01 5.53D-01. 87 vectors produced by pass 2 Test12= 1.67D-14 1.11D-09 XBig12= 3.70D-01 9.50D-02. 87 vectors produced by pass 3 Test12= 1.67D-14 1.11D-09 XBig12= 4.29D-03 8.80D-03. 87 vectors produced by pass 4 Test12= 1.67D-14 1.11D-09 XBig12= 3.22D-05 5.75D-04. 87 vectors produced by pass 5 Test12= 1.67D-14 1.11D-09 XBig12= 2.07D-07 4.08D-05. 79 vectors produced by pass 6 Test12= 1.67D-14 1.11D-09 XBig12= 1.02D-09 2.11D-06. 37 vectors produced by pass 7 Test12= 1.67D-14 1.11D-09 XBig12= 4.33D-12 1.66D-07. 3 vectors produced by pass 8 Test12= 1.67D-14 1.11D-09 XBig12= 1.89D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 641 with 90 vectors. Isotropic polarizability for W= 0.000000 256.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6132.600S 2025-03-18T11:21:21.000 -10.32276 -10.32255 -10.32143 -10.31888 -10.31544 -10.31431 -10.31067 -10.30993 -10.30962 -10.30735 -10.30709 -10.30608 -10.30500 -1.16212 -1.05775 -0.96561 -0.96181 -0.90058 -0.87036 -0.85031 -0.84327 -0.83478 -0.77448 -0.72405 -0.70643 -0.69985 -0.68610 -0.65436 -0.63582 -0.62357 -0.59545 -0.57176 -0.55869 -0.55148 -0.54732 -0.53925 -0.53375 -0.51893 -0.51600 -0.50877 -0.50446 -0.49496 -0.48348 -0.47187 -0.44441 -0.43689 -0.43480 -0.43314 -0.42789 -0.38866 -0.38490 -0.35250 -0.34462 -0.33839 -0.33532 -0.31157 -0.05448 0.02940 0.05239 0.05616 0.06572 0.14555 0.14909 0.15578 0.16412 0.17210 0.19340 0.20067 0.21226 0.22136 0.23490 0.24074 0.24355 0.24546 0.24891 0.26993 0.29053 0.29400 0.30519 0.32905 0.34167 0.34935 0.36155 0.36454 0.37102 0.37460 0.37785 0.39680 0.40538 0.41261 0.42800 0.43119 0.45443 0.46006 0.47623 0.48085 0.49035 0.49314 0.51281 0.52288 0.53120 0.53535 0.53946 0.54178 0.54790 0.56136 0.56354 0.56904 0.57743 0.57977 0.58621 0.59642 0.60159 0.61346 0.61969 0.62963 0.63344 0.64601 0.67172 0.68082 0.68802 0.70880 0.71482 0.72229 0.72517 0.72972 0.73326 0.73662 0.74816 0.75365 0.75817 0.76445 0.77496 0.77621 0.78049 0.79070 0.79381 0.79723 0.80542 0.81380 0.81908 0.82668 0.83390 0.84518 0.85408 0.86305 0.87808 0.88141 0.89285 0.90328 0.92179 0.93509 0.94311 0.97653 0.98880 1.01634 1.04729 1.06340 1.08150 1.10402 1.11990 1.13565 1.15641 1.17588 1.18264 1.20197 1.23268 1.24790 1.25482 1.26928 1.28293 1.29840 1.30996 1.32167 1.32819 1.33064 1.33762 1.35171 1.36281 1.36434 1.37267 1.38259 1.38576 1.39259 1.39858 1.40564 1.42842 1.47975 1.51260 1.52717 1.59202 1.60728 1.62323 1.67350 1.71398 1.72518 1.73670 1.74670 1.74861 1.76604 1.78261 1.79251 1.80405 1.82123 1.82734 1.82949 1.83099 1.83318 1.83544 1.84104 1.84702 1.85652 1.86317 1.87193 1.88398 1.88580 1.89533 1.91694 1.93764 1.96960 1.97113 1.99868 2.00593 2.03346 2.03492 2.04216 2.05184 2.05493 2.06024 2.06787 2.07355 2.07870 2.10687 2.14154 2.14918 2.17267 2.19001 2.19815 2.21849 2.22357 2.23190 2.23800 2.24055 2.28407 2.29625 2.30201 2.32903 2.35039 2.35988 2.37848 2.38272 2.39149 2.39629 2.41046 2.41581 2.42644 2.42739 2.43356 2.43984 2.54399 2.56922 2.58025 2.59442 2.63853 2.66450 2.66719 2.67713 2.70034 2.70575 2.71780 2.71918 2.73028 2.74944 2.78227 2.79551 2.81324 2.81856 2.81957 2.82254 2.82733 2.85458 2.90609 2.95394 2.96112 2.96770 2.97325 2.98762 3.07774 3.09795 3.11996 3.18483 3.21283 3.22735 3.24200 3.24730 3.31162 3.40961 3.42469 3.63172 3.70534 3.73487 3.74911 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 N C C O C C C C C H C H C H H H C C C C H C H C H H H C H -0.233939 0.045706 0.230028 -0.178623 -0.027816 0.019224 -0.047040 -0.054045 -0.035575 0.037863 -0.035271 0.040188 -0.026874 0.048162 0.047683 0.050773 0.010904 -0.022408 -0.042246 -0.033639 0.040543 -0.032967 0.049125 -0.010133 0.053702 0.051448 0.057501 -0.066842 0.064565 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 11 13 17 18 19 20 22 24 28 N C C O C C C C C C C C C C C C C C -0.233939 0.045706 0.230028 -0.178623 -0.027816 0.019224 -0.009177 -0.013857 0.012588 0.012413 0.023898 0.010904 0.018135 0.006879 0.020063 0.018482 0.047368 -0.002276 0.00000 396.808 -63.804 118.945 -7.843 25.094 253.919 277.648 -39.617 113.793 -15.445 23.503 226.352 -6.7254 -0.0009 -0.0007 0.0004 4.6692 7.9543 30.3649 32.6269 66.7243 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 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 30.2688 32.5704 66.7190 79.6305 114.5176 169.6454 190.4180 232.4708 243.2704 305.2076 368.2269 399.9516 417.4143 418.4560 454.2870 480.5576 544.5426 630.4425 631.7158 661.5364 674.2204 690.7609 704.0872 714.6929 721.5080 775.3078 784.6123 822.6746 833.7574 878.9579 878.9978 903.7059 905.0947 973.6932 987.0446 987.5782 1018.3186 1019.6003 1026.4616 1032.9395 1043.2472 1049.9107 1056.1349 1058.8965 1063.7816 1111.4233 1114.0419 1162.3535 1168.7040 1171.1737 1189.3315 1196.1764 1248.8513 1309.0608 1329.9883 1350.8694 1368.1370 1376.5344 1390.9064 1487.7013 1489.9494 1539.5569 1542.4609 1622.1206 1660.8006 1669.8186 1690.2459 1692.3293 1730.6399 1887.0384 3205.9123 3211.2731 3212.6469 3220.4028 3220.6341 3228.3470 3228.8391 3237.7675 3240.3480 3250.0058 3269.4328 3.6943 4.5958 5.6255 5.2568 5.7057 5.5139 6.5678 4.5276 6.3468 6.5889 5.7930 5.3311 2.7882 2.8419 6.8208 3.4718 3.3409 6.4067 6.3115 5.5868 7.1719 7.5177 3.2166 1.5391 1.6224 5.0190 2.8439 2.2246 3.9210 1.2571 1.2532 2.0033 4.1261 1.5639 1.8235 3.5338 5.4489 5.5475 1.3860 1.3899 2.6527 1.3615 1.3750 1.9075 1.9412 1.4821 1.4513 2.9007 1.0817 1.3075 1.1191 1.1286 1.7829 2.4750 1.4822 1.9299 4.3125 4.7018 4.9142 2.5252 2.5364 2.5673 2.7910 9.9042 6.1393 6.6545 6.2749 6.3334 8.7246 12.9852 1.0873 1.0880 1.0911 1.0961 1.0919 1.0962 1.1006 1.0966 1.0981 1.0952 1.0997 0.0020 0.0029 0.0148 0.0196 0.0441 0.0935 0.1403 0.1442 0.2213 0.3616 0.4628 0.5024 0.2862 0.2932 0.8294 0.4724 0.5837 1.5003 1.4840 1.4405 1.9208 2.1134 0.9395 0.4632 0.4976 1.7775 1.0315 0.8871 1.6059 0.5722 0.5705 0.9639 1.9915 0.8736 1.0467 2.0307 3.3291 3.3979 0.8604 0.8737 1.7010 0.8843 0.9037 1.2602 1.2942 1.0786 1.0613 2.3091 0.8705 1.0567 0.9327 0.9515 1.6383 2.4988 1.5447 2.0750 4.7560 5.2492 5.6015 3.2929 3.3175 3.5852 3.9124 15.3545 9.9772 10.9321 10.5623 10.6870 15.3960 27.2433 6.5845 6.6103 6.6351 6.6977 6.6728 6.7316 6.7606 6.7730 6.7934 6.8160 6.9258 0.0501 1.4533 1.7517 1.0233 0.3589 3.2795 3.0161 2.7848 0.5403 1.4442 0.2615 0.3751 0.0171 0.2014 13.2164 7.5061 8.8927 0.3738 0.4785 17.7777 6.5631 12.5256 23.4325 74.1228 42.2665 9.3411 24.5749 1.9147 71.7077 0.6196 2.8287 25.7999 11.3554 9.8315 17.2810 47.7401 11.1928 5.9285 3.1831 0.0525 18.9840 0.0834 0.1328 22.0413 3.6967 18.7644 27.5391 231.2370 0.0449 89.1413 62.6404 0.0367 45.1085 102.1924 3.1998 37.8321 9.2492 76.4792 553.1812 35.3217 71.3002 4.2556 86.6246 394.2005 39.8166 20.8067 134.8751 22.3920 365.5228 383.9546 0.8570 0.0476 2.7109 12.8355 5.3767 9.6814 13.1801 6.5759 6.3008 3.5387 2.8498 -0.01 -0.02 0.00 -0.01 -0.03 0.00 -0.01 -0.03 -0.00 -0.02 -0.03 -0.00 -0.00 -0.03 -0.00 0.00 -0.01 -0.00 -0.01 -0.12 -0.01 0.02 0.14 0.01 -0.01 -0.09 -0.01 -0.02 -0.24 -0.02 0.02 0.17 0.01 0.03 0.23 0.02 0.01 0.06 -0.00 -0.02 -0.18 -0.02 0.03 0.29 0.02 0.01 0.09 -0.00 -0.00 -0.01 0.00 0.04 0.18 -0.05 -0.04 -0.19 0.06 0.05 0.20 -0.05 0.07 0.32 -0.09 -0.04 -0.18 0.06 -0.08 -0.35 0.10 0.01 0.02 -0.00 0.08 0.36 -0.10 -0.07 -0.32 0.10 0.01 0.04 -0.00 -0.00 -0.03 0.00 -0.00 -0.03 -0.00 -0.02 -0.11 0.04 -0.02 -0.07 0.03 -0.02 -0.11 0.04 -0.02 -0.16 0.07 -0.02 -0.05 0.03 -0.00 -0.01 0.01 -0.00 0.21 -0.00 0.01 -0.17 -0.01 0.01 0.27 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