Gaussian 16 GINC-BECERRIL ZGHIDA acridine-H2.d4.q1.m2 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 45 46 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 1 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2.d4.q1.m2.gjf-175900/Gau-23552.inp" -scrdir="/temporal/zghida/acridine-H2.d4.q1.m2.gjf-175900/" chk=acridine-H2.d4.q1.m2.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2.d4.q1.m2 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 16 8 17 9 10 11 18 12 13 19 20 1.3646 1.4258 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 17 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.1018 -179.9786 0.078 179.9999 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 -179.9728 -0.0283 -179.9193 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 738.8625321989 21 1.00e+00 60 F Berny optimization. local minimum Step number 13 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00385 0.01351 0.01714 0.01735 0.01778 0.01785 0.01822 0.01946 0.01983 0.02012 0.02052 0.02085 0.02096 0.02141 0.02217 0.02303 0.02367 0.02469 0.10421 0.12824 0.15383 0.16003 0.16008 0.16039 0.16066 0.16106 0.19369 0.21468 0.22661 0.23463 0.23784 0.25050 0.25263 0.26370 0.31003 0.33594 0.33641 0.33664 0.33679 0.33700 0.33735 0.34718 0.37864 0.38556 0.39047 0.40085 0.41199 0.41323 0.44295 0.45128 0.46161 0.47477 0.49772 0.50552 0.51481 0.62846 0.67875 -2.57993730e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.55905 2.65585 2.70098 2.04987 2.74570 2.52796 2.70356 2.91117 2.46825 2.57867 2.04691 2.75462 2.05160 2.49005 2.04624 2.53209 2.63816 2.63113 2.04928 2.70194 2.59956 2.05215 2.05082 2.22717 2.02337 2.17143 2.08838 2.08422 2.09227 2.10669 2.09216 2.16092 2.03011 2.12620 2.04150 2.11548 2.12609 2.12808 2.02901 1.87576 2.15604 2.25138 2.53362 1.81254 2.07008 2.40056 2.10698 2.07054 2.10567 2.05762 2.08964 2.13593 2.09695 2.07904 2.10720 2.04503 2.12113 2.11703 2.19488 -0.00002 -3.14156 -0.00003 -3.14158 0.00008 -3.14158 -3.14156 -0.00004 3.14148 -0.00009 -0.00005 3.14157 -3.14155 -0.00002 0.00004 -3.14151 3.14148 -0.00006 -0.00019 3.14133 3.14154 -0.00013 -3.14134 0.00011 -0.00005 3.14148 3.14149 -0.00017 0.00022 -3.14150 -3.14131 0.00015 -0.00062 3.14111 0.00060 -3.14090 0.00006 -3.14156 3.14154 -0.00008 0.00002 3.14159 -3.14154 0.00003 0.00004 3.14159 -3.14153 0.00002 0.00002 3.14158 -3.14153 0.00003 -0.00001 0.00003 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00001 0.00003 -0.00004 0.00003 -0.00005 0.00001 0.00003 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00008 0.00007 0.00004 0.00000 -0.00005 -0.00008 0.00004 -0.00002 0.00012 0.00006 -0.00002 -0.00011 0.00009 0.00004 0.00012 0.00008 -0.00027 -0.00025 -0.00022 -0.00021 0.00052 0.00051 -0.00041 -0.00033 0.00001 -0.00004 -0.00007 -0.00012 -0.00005 -0.00003 -0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00005 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00004 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00005 -0.00002 -0.00002 -0.00000 -0.00003 0.00003 -0.00005 0.00004 0.00001 0.00007 0.00001 -0.00008 -0.00005 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00000 -0.00006 0.00006 0.00001 0.00001 -0.00003 0.00005 -0.00002 -0.00009 0.00003 -0.00005 0.00006 0.00009 0.00011 -0.00002 -0.00001 -0.00011 0.00000 -0.00009 -0.00010 0.00012 0.00011 0.00012 0.00019 -0.00007 -0.00001 -0.00019 0.00001 -0.00001 0.00004 -0.00000 0.00005 0.00006 0.00007 0.00001 0.00001 -0.00000 -0.00001 -0.00009 -0.00017 -0.00001 0.00002 0.00008 0.00011 0.00003 0.00001 -0.00000 -0.00002 -0.00005 -0.00002 -0.00003 0.00000 -0.00003 0.00004 -0.00006 0.00000 -0.00002 0.00008 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00004 0.00003 0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00006 -0.00006 -0.00001 -0.00000 -0.00003 0.00002 -0.00001 -0.00000 0.00002 -0.00003 0.00002 0.00008 -0.00005 -0.00003 -0.00001 -0.00002 0.00003 -0.00008 0.00004 0.00004 0.00008 0.00004 -0.00012 -0.00003 -0.00005 0.00004 0.00001 -0.00003 -0.00001 0.00004 0.00000 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00006 0.00005 -0.00000 0.00003 -0.00001 0.00003 -0.00002 -0.00009 0.00001 -0.00006 0.00005 0.00010 0.00010 -0.00000 -0.00001 -0.00003 0.00007 -0.00005 -0.00010 0.00007 0.00003 0.00016 0.00017 0.00005 0.00006 -0.00021 -0.00009 0.00007 0.00008 0.00012 0.00013 -0.00020 -0.00019 -0.00021 -0.00020 0.00052 0.00050 -0.00050 -0.00051 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 -0.00003 0.00000 -0.00004 -0.00000 -0.00003 0.00002 -0.00006 -0.00001 2.55904 2.65593 2.70099 2.04987 2.74569 2.52794 2.70353 2.91113 2.46829 2.57870 2.04691 2.75459 2.05158 2.49008 2.04624 2.53207 2.63818 2.63110 2.04927 2.70200 2.59950 2.05215 2.05082 2.22714 2.02339 2.17142 2.08838 2.08423 2.09224 2.10671 2.09225 2.16086 2.03008 2.12619 2.04148 2.11551 2.12601 2.12813 2.02905 1.87584 2.15608 2.25127 2.53359 1.81248 2.07012 2.40058 2.10695 2.07053 2.10571 2.05762 2.08961 2.13595 2.09696 2.07900 2.10723 2.04504 2.12107 2.11708 2.19488 0.00001 -3.14157 0.00000 3.14158 -0.00001 -3.14157 3.14157 0.00001 3.14157 0.00000 -0.00006 3.14156 -3.14158 0.00005 -0.00002 3.14158 3.14155 -0.00004 -0.00002 3.14150 3.14159 -0.00007 -3.14156 0.00001 0.00002 3.14156 -3.14158 -0.00004 0.00002 3.14150 -3.14152 -0.00005 -0.00010 -3.14157 0.00010 -3.14140 0.00006 -3.14158 3.14156 -0.00009 -0.00000 3.14157 -3.14154 0.00003 0.00001 3.14159 -3.14156 0.00002 -0.00001 -3.14159 -3.14159 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.000495 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.289967e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 16 8 17 9 10 11 18 12 13 19 20 1.3542 1.4054 1.4293 1.0847 1.453 1.3377 1.4307 1.5405 1.3061 1.3646 1.0832 1.4577 1.0857 1.3177 1.0828 1.3399 1.3961 1.3923 1.0844 1.4298 1.3756 1.086 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 127.6075 115.9306 124.414 119.6554 119.4169 119.8783 120.7047 119.8721 123.8113 116.3166 121.8225 116.9694 121.2082 121.816 121.9302 116.2538 107.4732 123.532 128.9948 145.1656 103.8507 118.6071 137.5422 120.7211 118.6329 120.646 117.8928 119.7274 122.3797 120.1462 119.1201 120.7338 117.1714 121.5319 121.2968 125.7576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 17 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0014 -179.9981 -0.0016 180.0005 0.0048 -179.999 180.0016 -0.0022 179.9933 -0.0053 -0.0029 179.9985 -179.9974 -0.0012 0.002 180.0049 179.9935 -0.0036 -0.0107 179.9849 179.9972 -0.0072 -179.9857 0.0061 -0.0031 179.9933 -180.006 -0.0097 0.0128 180.0051 -179.9837 0.0085 -0.0357 -180.0274 0.0342 -179.96 0.0036 -179.9983 179.9972 -0.0046 0.0013 179.9998 -179.9968 0.0017 0.0023 179.9996 -179.9962 0.0011 0.0011 -180.001 -179.9962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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3.18368 3.27027 3.31511 3.42143 3.55531 3.59712 3.88138 3.93824 3.96761 3.98336 3.99929 4.01954 4.07569 4.19636 4.23332 4.25486 4.32719 4.37342 4.54657 4.71303 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5614 0.8276 -1.0E-4 0.0 1.0E-4 1.0 0.8276 -0.5614 0.0 -0.5447 -0.408 0.9527 -73.096 -54.747 127.843 -26.083 -19.535 45.618 -24.382 -18.262 42.644 1 C 13 0.0 1.0E-4 1.0 -0.3249 0.9457 -1.0E-4 0.9457 0.3249 -1.0E-4 -0.1154 0.0022 0.1132 -15.484 0.292 15.192 -5.525 0.104 5.421 -5.165 0.097 5.067 2 C 13 0.5821 0.8131 -1.0E-4 0.0 1.0E-4 1.0 0.8131 -0.5821 0.0 -0.0387 -0.0173 0.056 -5.189 -2.326 7.515 -1.852 -0.83 2.681 -1.731 -0.776 2.507 3 C 13 -0.1781 0.984 -1.0E-4 0.984 0.1781 1.0E-4 -1.0E-4 0.0 1.0 -0.0114 0.0012 0.0102 -1.53 0.158 1.372 -0.546 0.056 0.49 -0.51 0.053 0.458 4 C 13 -2.0E-4 -2.0E-4 1.0 -0.079 0.9969 2.0E-4 0.9969 0.079 2.0E-4 -0.0135 0.0058 0.0077 -1.816 0.778 1.038 -0.648 0.278 0.371 -0.606 0.259 0.346 5 C 13 0.7511 -0.6602 -2.0E-4 0.6602 0.7511 4.0E-4 -2.0E-4 -4.0E-4 1.0 -0.0052 -0.0038 0.009 -0.697 -0.512 1.209 -0.249 -0.183 0.431 -0.232 -0.171 0.403 6 C 13 -3.0E-4 0.0 1.0 -0.3272 0.945 -1.0E-4 0.945 0.3272 2.0E-4 -0.0183 0.008 0.0103 -2.457 1.076 1.382 -0.877 0.384 0.493 -0.82 0.359 0.461 7 C 13 0.997 -0.0778 3.0E-4 -5.0E-4 -0.0019 1.0 0.0778 0.997 0.002 -0.0156 0.0018 0.0138 -2.093 0.242 1.851 -0.747 0.086 0.66 -0.698 0.081 0.617 8 C 13 1.0E-4 -0.0 1.0 -0.0487 0.9988 0.0 0.9988 0.0487 -1.0E-4 -0.0142 0.0019 0.0123 -1.903 0.259 1.644 -0.679 0.092 0.587 -0.635 0.086 0.548 9 C 13 0.3251 0.9457 1.0E-4 0.9457 -0.3251 0.0 -0.0 -1.0E-4 1.0 -0.0093 -0.0033 0.0126 -1.249 -0.446 1.694 -0.446 -0.159 0.605 -0.417 -0.149 0.565 10 C 13 0.0 -0.0 1.0 0.4978 0.8673 0.0 0.8673 -0.4978 -0.0 -0.0218 0.0028 0.019 -2.93 0.381 2.548 -1.045 0.136 0.909 -0.977 0.127 0.85 11 C 13 0.6598 0.7515 -1.0E-4 1.0E-4 0.0 1.0 0.7515 -0.6598 -1.0E-4 -0.0429 -0.0017 0.0446 -5.758 -0.222 5.979 -2.054 -0.079 2.134 -1.921 -0.074 1.995 12 C 13 1.0E-4 1.0E-4 1.0 0.9904 0.1384 -1.0E-4 -0.1384 0.9904 -1.0E-4 -0.0822 -0.0179 0.1001 -11.033 -2.401 13.434 -3.937 -0.857 4.794 -3.68 -0.801 4.481 13 C 13 0.0 1.0E-4 1.0 -0.6827 0.7307 -0.0 0.7307 0.6827 -1.0E-4 -0.0121 -0.0112 0.0233 -6.466 -5.963 12.428 -2.307 -2.128 4.435 -2.157 -1.989 4.146 14 H 1 -0.1057 0.9944 2.0E-4 -1.0E-4 -2.0E-4 1.0 0.9944 0.1057 1.0E-4 -0.0011 -6.0E-4 0.0017 -0.581 -0.304 0.885 -0.207 -0.109 0.316 -0.194 -0.101 0.295 15 H 1 -0.3181 0.948 2.0E-4 -1.0E-4 -3.0E-4 1.0 0.948 0.3181 2.0E-4 -8.0E-4 -2.0E-4 0.0011 -0.452 -0.115 0.566 -0.161 -0.041 0.202 -0.151 -0.038 0.189 16 H 1 -0.6505 0.7595 -0.0017 -0.0013 0.0012 1.0 0.7595 0.6505 2.0E-4 -6.0E-4 -5.0E-4 0.0011 -0.327 -0.242 0.568 -0.117 -0.086 0.203 -0.109 -0.081 0.19 17 H 1 2.0E-4 1.0E-4 1.0 0.7912 0.6116 -2.0E-4 -0.6116 0.7912 0.0 -0.0015 -9.0E-4 0.0024 -0.822 -0.474 1.297 -0.293 -0.169 0.463 -0.274 -0.158 0.432 18 H 1 1.0E-4 0.0 1.0 0.9968 0.0796 -1.0E-4 -0.0796 0.9968 -0.0 -0.0056 -0.0046 0.0103 -3.008 -2.476 5.485 -1.073 -0.884 1.957 -1.004 -0.826 1.829 19 H 1 0.0 1.0E-4 1.0 0.889 -0.458 0.0 0.458 0.889 -1.0E-4 -0.013 -0.011 0.0239 -6.911 -5.844 12.754 -2.466 -2.085 4.551 -2.305 -1.949 4.254 20 H 1 4.2462 -2.6999 0.0004 5.0318 -21.8047 -58.6280 -79.7665 0.7195 0.0013 0.0000 31.5950 -5.2282 -26.3668 0.7195 0.0013 0.0000 88.7323 -8.4193 0.0001 8.6703 -21.5005 0.0137 0.6191 0.9549 0.0016 0.0017 -1888.0595 -551.6254 -79.7908 36.4387 0.0350 10.4081 0.0004 0.0016 -0.0008 -459.0332 -530.0281 -131.4451 -0.0091 0.0065 0.8025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(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) 0 2-A -553.9286498 0.760972 0. 0.750066 3.85E-9 1.471E-5 14.9414375,4.661269,-19.6027065,12.6982755,0.0831412,-0.0258204 C01 [X(C13H7N1)] -1.9796103 -0.0142433 -0.0066872 0.000006874 -0.000027312 0.000000902 0.000007952 -0.000015076 0.000005495 -0.000010054 0.000016767 -0.000008348 -0.000011996 -0.000006583 0.000008110 0.000017288 0.000001497 -0.000002247 -0.000022683 -0.000029508 -0.000001515 0.000000834 -0.000019461 -0.000008108 0.000015324 0.000027253 0.000013710 0.000000152 -0.000008702 -0.000002735 -0.000005231 0.000020831 -0.000006146 -0.000019206 -0.000030149 0.000003143 0.000045851 0.000016144 -0.000002267 -0.000043431 0.000041843 -0.000002161 -0.000000591 0.000004432 -0.000000995 0.000004378 0.000004045 -0.000001100 0.000001321 0.000010983 0.000002317 0.000001330 0.000005734 -0.000001625 0.000002210 -0.000006581 0.000001626 -0.000002621 -0.000007062 0.000001208 0.000005735 -0.000010028 0.000000485 0.000006564 0.000010933 0.000000248 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5692,1.6407,-.0028;.9377,.4428,-.0017;-.4908,.4893,-.0068;-2.4975,-.7398,-.0103;-3.2085,-1.9813,-.009;-4.5722,-2.0295,-.0135;-5.3839,-.8188,-.0199;-4.5603,.2098,-.0204;-3.2755,.5899,-.0169;-2.5551,1.7858,-.0177;-1.1628,1.7775,-.0128;-.39,2.9804,-.0134;.9843,2.9186,-.0084;1.4435,-.5168,.0027;-2.6148,-2.8873,-.0043;-5.1134,-2.9706,-.0127;-6.4667,-.8247,-.0235;-3.1023,2.722,-.0223;-.9025,3.9378,-.0179;1.5891,3.8197,-.0088;-1.1946,-.6483,-.006; Gaussian 16 GINC-BECERRIL ZGHIDA acridine-H2.d4.q1.m2 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5692,1.6407,-.0028;.9377,.4428,-.0017;-.4908,.4893,-.0068;-2.4975,-.7398,-.0103;-3.2085,-1.9813,-.009;-4.5722,-2.0295,-.0135;-5.3839,-.8188,-.0199;-4.5603,.2098,-.0204;-3.2755,.5899,-.0169;-2.5551,1.7858,-.0177;-1.1628,1.7775,-.0127;-.39,2.9804,-.0134;.9843,2.9186,-.0084;1.4435,-.5168,.0027;-2.6148,-2.8873,-.0043;-5.1134,-2.9706,-.0127;-6.4667,-.8247,-.0235;-3.1023,2.722,-.0223;-.9025,3.9378,-.0179;1.5891,3.8197,-.0088;-1.1946,-.6483,-.006; acridine-H2.d4.q1.m2 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 2 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 16 8 17 9 10 11 18 12 13 19 20 1.3542 1.4054 1.4293 1.0847 1.453 1.3377 1.4307 1.5405 1.3061 1.3646 1.0832 1.4577 1.0857 1.3177 1.0828 1.3399 1.3961 1.3923 1.0844 1.4298 1.3756 1.086 1.0852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 127.6075 115.9306 124.414 119.6554 119.4169 119.8783 120.7047 119.8721 123.8113 116.3166 121.8225 116.9694 121.2082 121.816 121.9302 116.2538 107.4732 123.532 128.9948 145.1656 103.8507 118.6071 137.5422 120.7211 118.6329 120.646 117.8928 119.7274 122.3797 120.1462 119.1201 120.7338 117.1714 121.5319 121.2968 125.7576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 17 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.0014 -179.9981 -0.0016 -179.9995 0.0048 -179.999 -179.9984 -0.0022 179.9933 -0.0053 -0.0029 179.9985 -179.9974 -0.0012 0.002 -179.9951 179.9935 -0.0036 -0.0107 179.9849 179.9972 -0.0072 -179.9857 0.0061 -0.0031 179.9933 179.994 -0.0097 0.0128 -179.9949 -179.9837 0.0085 -0.0357 179.9726 0.0342 -179.96 0.0036 -179.9983 179.9972 -0.0046 0.0013 179.9998 -179.9968 0.0017 0.0023 179.9996 -179.9962 0.0011 0.0011 179.999 -179.9962 0.0017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00393 0.00714 0.01310 0.01495 0.01558 0.01624 0.01735 0.01832 0.01962 0.02125 0.02203 0.02308 0.02406 0.02574 0.02760 0.02854 0.03037 0.03213 0.07058 0.09583 0.10474 0.10702 0.11097 0.11518 0.11744 0.12199 0.13026 0.13779 0.17381 0.17650 0.17983 0.18585 0.19487 0.20135 0.21718 0.24365 0.28101 0.33879 0.34863 0.35920 0.36198 0.36389 0.36453 0.36528 0.36709 0.37067 0.37142 0.39817 0.40341 0.44735 0.46596 0.48913 0.51144 0.52081 0.55140 0.57879 0.59096 Angle between quadratic step and forces= 69.07 degrees. 1 2 0.00014800 0.00000003 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.55905 2.65585 2.70098 2.04987 2.74570 2.52796 2.70356 2.91117 2.46825 2.57867 2.04691 2.75462 2.05160 2.49005 2.04624 2.53209 2.63816 2.63113 2.04928 2.70194 2.59956 2.05215 2.05082 2.22717 2.02337 2.17143 2.08838 2.08422 2.09227 2.10669 2.09216 2.16092 2.03011 2.12620 2.04150 2.11548 2.12609 2.12808 2.02901 1.87576 2.15604 2.25138 2.53362 1.81254 2.07008 2.40056 2.10698 2.07054 2.10567 2.05762 2.08964 2.13593 2.09695 2.07904 2.10720 2.04503 2.12113 2.11703 2.19488 -0.00002 -3.14156 -0.00003 -3.14158 0.00008 -3.14158 -3.14156 -0.00004 3.14148 -0.00009 -0.00005 3.14157 -3.14155 -0.00002 0.00004 -3.14151 3.14148 -0.00006 -0.00019 3.14133 3.14154 -0.00013 -3.14134 0.00011 -0.00005 3.14148 3.14149 -0.00017 0.00022 -3.14150 -3.14131 0.00015 -0.00062 3.14111 0.00060 -3.14090 0.00006 -3.14156 3.14154 -0.00008 0.00002 3.14159 -3.14154 0.00003 0.00004 3.14159 -3.14153 0.00002 0.00002 3.14158 -3.14153 0.00003 -0.00001 0.00003 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00010 0.00003 -0.00001 -0.00004 -0.00004 -0.00002 0.00001 0.00002 0.00005 -0.00000 -0.00003 -0.00003 0.00006 0.00000 -0.00004 0.00003 -0.00002 -0.00002 0.00009 -0.00008 -0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00005 -0.00006 0.00001 0.00010 -0.00003 -0.00007 -0.00000 -0.00006 0.00007 -0.00012 0.00008 0.00003 0.00013 0.00004 -0.00017 -0.00004 -0.00008 0.00004 0.00003 -0.00004 -0.00001 0.00004 0.00001 -0.00004 0.00002 0.00002 -0.00007 0.00006 -0.00001 -0.00011 0.00012 0.00004 0.00002 -0.00003 0.00003 -0.00001 -0.00008 -0.00002 -0.00003 0.00004 0.00012 0.00009 0.00005 0.00003 -0.00005 0.00002 -0.00004 -0.00009 0.00011 0.00006 0.00019 0.00026 0.00005 0.00013 -0.00025 -0.00011 0.00005 0.00012 0.00011 0.00017 -0.00022 -0.00009 -0.00028 -0.00015 0.00062 0.00048 -0.00060 -0.00070 -0.00006 -0.00003 0.00005 0.00008 -0.00002 0.00000 -0.00006 -0.00003 -0.00004 0.00001 -0.00007 -0.00002 -0.00002 0.00002 -0.00007 -0.00003 -0.00003 0.00010 0.00003 -0.00001 -0.00004 -0.00004 -0.00002 0.00001 0.00002 0.00005 -0.00000 -0.00003 -0.00003 0.00006 0.00000 -0.00004 0.00003 -0.00002 -0.00002 0.00009 -0.00008 -0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00005 -0.00006 0.00001 0.00010 -0.00003 -0.00007 -0.00000 -0.00006 0.00007 -0.00012 0.00008 0.00003 0.00013 0.00004 -0.00017 -0.00004 -0.00008 0.00004 0.00003 -0.00004 -0.00001 0.00004 0.00001 -0.00004 0.00002 0.00002 -0.00007 0.00006 -0.00001 -0.00011 0.00012 0.00004 0.00002 -0.00003 0.00003 -0.00001 -0.00008 -0.00002 -0.00003 0.00004 0.00012 0.00009 0.00005 0.00003 -0.00005 0.00002 -0.00004 -0.00009 0.00011 0.00006 0.00019 0.00026 0.00005 0.00013 -0.00025 -0.00011 0.00005 0.00012 0.00011 0.00017 -0.00022 -0.00009 -0.00028 -0.00015 0.00062 0.00048 -0.00060 -0.00070 -0.00006 -0.00003 0.00005 0.00008 -0.00002 0.00000 -0.00006 -0.00003 -0.00004 0.00001 -0.00007 -0.00002 -0.00002 0.00002 -0.00007 -0.00003 2.55903 2.65596 2.70101 2.04985 2.74566 2.52792 2.70353 2.91118 2.46826 2.57872 2.04690 2.75458 2.05157 2.49011 2.04624 2.53205 2.63819 2.63111 2.04926 2.70203 2.59948 2.05214 2.05081 2.22718 2.02333 2.17146 2.08840 2.08427 2.09221 2.10670 2.09227 2.16088 2.03004 2.12620 2.04144 2.11555 2.12597 2.12817 2.02905 1.87589 2.15608 2.25121 2.53358 1.81246 2.07013 2.40060 2.10694 2.07053 2.10571 2.05763 2.08960 2.13595 2.09696 2.07896 2.10726 2.04502 2.12102 2.11715 2.19493 0.00000 3.14159 -0.00000 -3.14159 -0.00000 3.14159 -3.14159 -0.00000 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.000627 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.950060e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 16 8 17 9 10 11 18 12 13 19 20 1.3542 1.4054 1.4293 1.0847 1.453 1.3377 1.4307 1.5405 1.3061 1.3646 1.0832 1.4577 1.0857 1.3177 1.0828 1.3399 1.3961 1.3923 1.0844 1.4298 1.3756 1.086 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 127.6075 115.9306 124.414 119.6554 119.4169 119.8783 120.7047 119.8721 123.8113 116.3166 121.8225 116.9694 121.2082 121.816 121.9302 116.2538 107.4732 123.532 128.9948 145.1656 103.8507 118.6071 137.5422 120.7211 118.6329 120.646 117.8928 119.7274 122.3797 120.1462 119.1201 120.7338 117.1714 121.5319 121.2968 125.7576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 17 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0014 180.0019 -0.0016 -179.9995 0.0048 180.001 -179.9984 -0.0022 179.9933 -0.0053 -0.0029 -180.0015 -179.9974 -0.0012 0.002 -179.9951 -180.0065 -0.0036 -0.0107 -180.0151 179.9972 -0.0072 180.0143 0.0061 -0.0031 -180.0067 179.994 -0.0097 0.0128 -179.9949 180.0163 0.0085 -0.0357 179.9726 0.0342 -179.96 0.0036 -179.9983 -180.0028 -0.0046 0.0013 179.9998 180.0032 0.0017 0.0023 179.9996 -179.9962 0.0011 0.0011 179.999 -179.9962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 46 45 744.3911579734 21 21 21 1.00e+00 60 F 0.000000 1.354192 0.000000 2.359974 1.429295 0.000000 4.712253 3.633122 2.353215 0.000000 5.995446 4.802834 3.672814 1.430661 0.000000 7.154560 6.039179 4.796066 2.442877 1.364576 0.000000 7.375378 6.446367 5.065005 2.887518 2.466615 1.457680 0.000000 6.294404 5.503044 4.079159 2.270882 2.574561 2.239321 1.317679 0.000000 4.957372 4.215800 2.786510 1.540523 2.572050 2.922795 2.535761 1.339923 0.000000 4.126951 3.742201 2.437721 2.526193 3.823280 4.315638 3.845232 2.550399 1.396055 0.000000 2.735514 2.488770 1.452959 2.849193 4.279350 5.110454 4.955640 3.741752 2.423541 1.392333 0.000000 2.373453 2.863980 2.493140 4.275677 5.706326 6.526106 6.274845 5.006832 3.747082 2.472885 1.429807 0.000000 1.405416 2.476264 2.842061 5.050404 6.448868 7.440296 7.383929 6.170943 4.854720 3.716295 2.431517 1.375630 0.000000 2.161229 1.084742 2.180318 3.947327 4.877023 6.202955 6.834136 6.047666 4.847024 4.614252 3.472322 3.948719 3.466014 0.000000 6.165175 4.869318 3.989106 2.150731 1.083176 2.137069 3.456423 3.657455 3.539397 4.673447 4.885530 6.275335 6.830959 4.699900 0.000000 8.119291 6.947549 5.774091 3.437991 2.146574 1.085660 2.168769 3.228136 4.006921 5.400748 6.176708 7.597753 8.477333 7.001048 2.500018 0.000000 8.405676 7.512209 6.118725 3.970149 3.457511 2.245254 1.082821 2.168968 3.490732 4.702643 5.907834 7.169772 8.338448 7.916254 4.369445 2.537068 0.000000 4.795113 4.638693 3.435895 3.514222 4.704491 4.973663 4.212235 2.904657 2.139134 1.084430 2.157280 2.724668 4.091357 5.581678 5.630458 6.037427 4.888545 0.000000 3.374314 3.949899 3.473007 4.942069 6.352433 7.005417 6.535220 5.222875 4.103632 2.713435 2.175974 1.085953 2.144420 5.034641 7.036648 8.090671 7.324097 2.513515 0.000000 2.179050 3.439144 3.926497 6.122837 7.527805 8.495560 8.374904 7.130724 5.839151 4.616464 3.426929 2.149689 1.085249 4.338972 7.915593 9.541094 9.298748 4.818172 2.494369 0.000000 3.588668 2.395293 1.337741 1.306139 2.415044 3.649083 4.192837 3.473431 2.421425 2.788547 2.426022 3.716868 4.179770 2.641367 2.651421 4.555273 5.275123 3.872833 4.595447 5.264229 0.000000 C13H7N(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.5215,.8694,0;-2.341,1.5329,-.0001;-1.1663,.7187,0;1.1862,.6622,-.0001;2.4571,1.3193,.0001;3.6287,.6198,.0002;3.6536,-.8376,.0002;2.4037,-1.2547,-.0003;1.1182,-.8768,-.0002;-.1358,-1.4904,-.0001;-1.3008,-.728,0;-2.6027,-1.3191,.0001;-3.7235,-.5215,.0001;-2.2451,2.6134,-.0001;2.45,2.4025,.0002;4.594,1.1167,.0002;4.5664,-1.4203,.0003;-.1841,-2.5738,-.0001;-2.6917,-2.4013,.0002;-4.7205,-.9502,.0002;.0422,1.2924,-.0001; 2.2911949 0.4704304 0.3902947 1 -553.928649798 0.7610 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=916754491. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.75D-14 1.52D-09 XBig12= 1.56D+03 1.72D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.75D-14 1.52D-09 XBig12= 2.84D+02 2.10D+00. 63 vectors produced by pass 2 Test12= 2.75D-14 1.52D-09 XBig12= 3.79D+00 4.47D-01. 63 vectors produced by pass 3 Test12= 2.75D-14 1.52D-09 XBig12= 4.02D-02 3.32D-02. 63 vectors produced by pass 4 Test12= 2.75D-14 1.52D-09 XBig12= 2.62D-04 2.37D-03. 63 vectors produced by pass 5 Test12= 2.75D-14 1.52D-09 XBig12= 1.23D-06 1.52D-04. 56 vectors produced by pass 6 Test12= 2.75D-14 1.52D-09 XBig12= 3.82D-09 6.52D-06. 21 vectors produced by pass 7 Test12= 2.75D-14 1.52D-09 XBig12= 1.25D-11 3.10D-07. 3 vectors produced by pass 8 Test12= 2.75D-14 1.52D-09 XBig12= 4.79D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 458 with 66 vectors. Isotropic polarizability for W= 0.000000 152.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.573 -6.959 135.768 0.001 0.001 43.857 574.373 -72.786 329.037 -0.000 0.008 69.928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 0.36537 0.00774 0.05551 0.00946 -0.00142 0.00266 -0.00214 0.00514 -0.00164 0.00219 -0.00597 0.03989 0.00842 0.01346 0.00012 -0.00003 0.00052 -0.00044 0.00340 0.01008 0.01124 410.74257 8.70116 62.40930 10.63233 -1.60103 2.98922 -2.40776 5.77476 -1.84456 2.45828 -6.70641 44.84811 9.46053 60.18365 0.51933 -0.11797 2.30733 -1.95044 15.20260 45.05135 3.63275 146.56316 3.10479 22.26919 3.79388 -0.57129 1.06663 -0.85915 2.06058 -0.65818 0.87718 -2.39302 16.00292 3.37575 21.47502 0.18531 -0.04209 0.82331 -0.69596 5.42466 16.07544 1.29626 137.00897 2.90239 20.81750 3.54656 -0.53405 0.99710 -0.80314 1.92625 -0.61528 0.81999 -2.23702 14.95972 3.15569 20.07510 0.17323 -0.03935 0.76964 -0.65060 5.07104 15.02751 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(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) 0 2-A -553.9286498 0.760972 0. 0.750066 3.649E-9 1.471E-5 0.1539405 0.1637696 14.9414413,4.6612618,-19.602703,12.6982666,0.0831414,-0.0258204 C01 [X(C13H7N1)] -1.9796086 -0.0142443 -0.0066871 -0.0012739 -0.0790654 0.0002437 0.0177962 0.1687556 -0.0004299 -0.0000278 -0.0007625 -0.0071792 -0.2636228 -0.3079658 0.0002536 -0.2809074 -0.1395723 -0.0008196 0.0001061 -0.0009773 -0.0862116 1.0670728 0.4042796 0.001971 -0.3988432 -0.0100752 -0.000909 0.0043389 0.001863 0.1629693 0.6068216 -0.0688005 0.001777 -0.6967884 0.269274 -0.0027757 0.0036187 -0.0006193 0.1422805 -0.1255472 -0.0287362 -0.0000639 -0.0934911 0.0518762 -0.0006277 0.0001487 -0.0004827 -0.066828 -0.2175143 -0.3012664 0.0003676 0.0064524 0.1660405 -0.0007508 -0.0002936 -0.0017858 -0.1018765 -0.0345701 -0.0474018 -0.0000098 -0.7069185 -0.3846249 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0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5692,1.6407,-.0028;.9377,.4428,-.0017;-.4908,.4893,-.0068;-2.4975,-.7398,-.0103;-3.2085,-1.9813,-.009;-4.5722,-2.0295,-.0135;-5.3839,-.8188,-.0199;-4.5603,.2098,-.0204;-3.2755,.5899,-.0169;-2.5551,1.7858,-.0177;-1.1628,1.7775,-.0127;-.39,2.9804,-.0134;.9843,2.9186,-.0084;1.4435,-.5168,.0027;-2.6148,-2.8873,-.0043;-5.1134,-2.9706,-.0127;-6.4667,-.8247,-.0235;-3.1023,2.722,-.0223;-.9025,3.9378,-.0179;1.5891,3.8197,-.0088;-1.1946,-.6483,-.006; chk=acridine-H2.d4.q1.m2.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H2.d4.q1.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.d4.q1.m2.chk" Charge = 1 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 45 744.3911579734 21 21 21 1.00e+00 60 F 0.000000 1.354192 0.000000 2.359974 1.429295 0.000000 4.712253 3.633122 2.353215 0.000000 5.995446 4.802834 3.672814 1.430661 0.000000 7.154560 6.039179 4.796066 2.442877 1.364576 0.000000 7.375378 6.446367 5.065005 2.887518 2.466615 1.457680 0.000000 6.294404 5.503044 4.079159 2.270882 2.574561 2.239321 1.317679 0.000000 4.957372 4.215800 2.786510 1.540523 2.572050 2.922795 2.535761 1.339923 0.000000 4.126951 3.742201 2.437721 2.526193 3.823280 4.315638 3.845232 2.550399 1.396055 0.000000 2.735514 2.488770 1.452959 2.849193 4.279350 5.110454 4.955640 3.741752 2.423541 1.392333 0.000000 2.373453 2.863980 2.493140 4.275677 5.706326 6.526106 6.274845 5.006832 3.747082 2.472885 1.429807 0.000000 1.405416 2.476264 2.842061 5.050404 6.448868 7.440296 7.383929 6.170943 4.854720 3.716295 2.431517 1.375630 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11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 0.35152 0.01681 0.06071 0.00918 -0.00080 0.00210 -0.00126 0.00379 -0.00099 0.00153 -0.00535 0.04242 0.01506 0.01317 0.00009 -0.00001 0.00040 -0.00035 0.00343 0.00985 0.01190 395.17111 18.89584 68.24947 10.31728 -0.89429 2.36468 -1.41540 4.26038 -1.11515 1.72054 -6.01333 47.69128 16.93441 58.87231 0.39918 -0.02334 1.80581 -1.57313 15.34116 44.03263 3.84649 141.00688 6.74251 24.35311 3.68146 -0.31910 0.84378 -0.50505 1.52021 -0.39791 0.61393 -2.14570 17.01743 6.04262 21.00710 0.14244 -0.00833 0.64436 -0.56133 5.47411 15.71194 1.37252 131.81489 6.30297 22.76557 3.44147 -0.29830 0.78877 -0.47213 1.42111 -0.37197 0.57391 -2.00583 15.90810 5.64871 19.63769 0.13315 -0.00778 0.60235 -0.52474 5.11726 14.68770 1.28305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.532457 0.106155 0.025259 0.001010 0.007801 -0.004361 0.009998 -0.013584 0.011612 -0.003854 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-BECERRIL ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2.d4.q1.m2 1 2 Version=EM64L-G16RevB.01 State=2-A HF=-554.082731 S2=0.760107 S2-1=0. S2A=0.750058 RMSD=4.909e-09 Dipole=-2.0082669,-0.0144131,-0.0067789 Quadrupole=14.9959744,4.8346601,-19.8306345,12.7584784,0.0838213,-0.0267978 PG=C01 [X(C13H7N1)] 0 1.5692321513 1.6407420225 -0.0028370136 0 0.9377459868 0.4428023813 -0.0017114068 0 -0.4907835411 0.4893103899 -0.0067709313 0 -2.4975172942 -0.7397657018 -0.0103335768 0 -3.2084560875 -1.9812788265 -0.0090417244 0 -4.5721714024 -2.0295139163 -0.0135479382 0 -5.3839372133 -0.8188003762 -0.0198740946 0 -4.5603295701 0.2097657306 -0.0203719756 0 -3.2754598486 0.5898863361 -0.0169189198 0 -2.5551433391 1.7857595634 -0.0177207586 0 -1.1628440523 1.7774834102 -0.0127503225 0 -0.3899712228 2.9804025241 -0.013388621 0 0.984262085 2.9186202265 -0.0084097585 0 1.4434865888 -0.5168185539 0.0027338716 0 -2.6148250084 -2.8872865272 -0.0042572518 0 -5.1134399056 -2.9706226605 -0.0126849994 0 -6.4667365998 -0.8246535737 -0.0234678331 0 -3.102343466 2.7219968627 -0.022327483 0 -0.9024519652 3.9378146982 -0.0178852388 0 1.5891019564 3.8196935953 -0.0088132858 0 -1.1945899019 -0.6483220345 -0.0060417381