Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevC.01 20-Mar-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 19 19 50 50 202 (5D, 7F) def2SVP 51 51 C1[X(C7H8Cl2O2)] C1[X(C7H8Cl2O2)] RM062X def2SVP FTS # opt=(calcfc,modredundant,TS,noeigen,gdiis,maxstep=8) freq scrf=(smd,solvent=n-pentane) def2svp m062x 186.9797 0 1 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:-2.3289,.4176,-.0082;-2.9526,1.1165,-.7615;-2.7825,-.7126,.5248;-4.1026,-1.0918,.1465;-4.3134,-2.0294,.6696;-4.8218,-.3171,.4438;-4.1636,-1.237,-.9404;-.9417,.7298,.4412;-.0284,-.2583,.9213;.8053,.0471,1.5683;.3321,.234,-.5695;-.1244,-.3119,-1.3974;-.1161,1.6719,-.3211;.6411,2.2452,.2266;-.6279,2.2094,-1.1222;-.4034,-1.2725,1.0704;2.0638,-.0159,-.7601;2.3803,-1.7335,-.3272;2.8914,.987,.461; /home/kwy/g16/g16 Output=/home/kwy/Working/PTSSI/TS1_RKS.log mem=110GB chk=TS1_RKS.chk # opt=(calcfc,modredundant,TS,noeigen,gdiis,maxstep=8) freq scrf=(smd, 1/5=1,8=8,10=4,11=1,18=120,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=152,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=152/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=8,10=4,11=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=152,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=152/2 7//1,2,3,16 1/5=1,8=8,11=1,18=20,19=11,26=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 Title Card Required The following ModRedundant input section has been read: B 8 11 B B 11 17 B Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 3 4 4 4 8 8 8 9 9 9 11 11 11 13 13 17 17 2 3 8 4 5 6 7 9 11 13 10 11 16 12 13 17 14 15 18 19 1.2021 1.3293 1.4912 1.4247 1.0941 1.0981 1.0983 1.4286 1.7 1.4664 1.0986 1.6108 1.0916 1.0917 1.5264 1.76 1.0963 1.0921 1.7994 1.7837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 3 3 3 5 5 6 1 1 1 9 8 8 10 10 11 8 8 9 9 9 12 12 13 8 8 11 11 14 11 11 18 1 1 1 3 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 17 17 17 3 8 8 4 5 6 7 6 7 7 9 11 13 13 10 16 11 16 16 12 17 12 13 17 13 17 17 14 15 14 15 15 18 19 19 124.6496 123.3523 111.9979 115.8494 106.2391 110.318 110.4494 110.4273 110.4351 108.9563 123.445 117.1772 120.1046 105.0135 119.3913 117.9616 106.8758 116.0091 119.166 106.4649 147.4648 117.0967 94.107 106.0829 118.1397 104.9679 116.1196 117.7155 115.6994 111.7816 118.8107 115.6437 106.4131 107.6095 106.8836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 8 2 2 2 3 3 3 1 1 1 1 1 13 13 1 1 1 1 9 9 10 10 10 16 16 16 9 9 12 12 17 17 8 8 9 9 12 12 13 13 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 8 8 8 8 8 8 4 4 4 9 9 9 9 11 11 13 13 13 13 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 17 4 4 9 11 13 9 11 13 5 6 7 10 16 10 16 12 17 14 15 14 15 12 13 17 12 13 17 14 15 14 15 14 15 18 19 18 19 18 19 18 19 0.3457 -179.8333 -156.9648 -84.9573 -19.0786 23.2116 95.219 161.0977 -179.9211 -60.2191 60.2958 -157.3896 -7.0674 59.527 -150.1507 -3.319 -167.9096 150.9109 8.2219 -64.4932 152.8178 154.7836 -80.6143 38.075 20.8287 145.4308 -95.8799 79.1385 -142.1268 -157.0624 -18.3278 -31.0151 107.7196 93.2208 -21.0561 53.1098 -61.1671 -71.4854 174.2377 156.0761 41.7993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 213 A 202 A 355 213 788.0069651498 19 1.00e+00 60 F Berny optimization. saddle point Step number 19 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00885 0.00161 0.00287 0.00361 0.01248 0.01647 0.01964 0.02278 0.02327 0.02815 0.03394 0.03802 0.03946 0.04109 0.04907 0.05084 0.05295 0.05561 0.06146 0.08145 0.08370 0.08454 0.11102 0.11581 0.12437 0.13430 0.14496 0.16996 0.18952 0.19077 0.19272 0.21263 0.22742 0.25316 0.26759 0.30556 0.31406 0.34224 0.34968 0.35133 0.35170 0.35844 0.36129 0.36461 0.36680 0.37028 0.39253 0.40434 0.43524 0.52369 0.95290 R16 D25 D31 D23 D28 1 -0.80818 0.19575 -0.17906 -0.15700 0.14903 A20 R9 A26 D30 D22 1 2 0.00015872 0.00000002 0.00000535 0.00000535 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.27224 2.52022 2.79998 2.68826 2.06821 2.07539 2.07596 2.76847 2.98021 2.78261 2.07802 2.87231 2.06339 2.05678 2.84697 4.08376 2.07329 2.06413 3.33886 3.32608 2.16654 2.16425 1.95238 2.01985 1.85525 1.92831 1.93072 1.92543 1.92534 1.89882 2.21016 2.07841 2.14655 1.78138 2.06394 2.04521 1.98792 2.01948 2.05961 2.01560 2.59237 2.16563 1.71020 1.81263 2.16646 1.67181 1.90116 2.05843 2.03113 2.00195 2.05954 2.02296 1.78978 1.79925 1.86896 0.00813 -3.12638 -2.79939 -1.53674 -0.31253 0.33513 1.59777 2.82198 -3.13086 -1.04173 1.06198 -2.61954 -0.07037 1.07162 -2.66239 -0.04213 -3.06366 2.58033 0.05680 -1.08452 2.67513 2.59921 -1.22016 0.73180 0.14472 2.60854 -1.72269 1.21528 -2.58739 -2.60454 -0.12402 -0.66417 1.81635 1.75353 -0.18631 0.94154 -0.99830 -1.27917 3.06417 2.75047 0.81063 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00017 -0.00010 -0.00000 -0.00021 -0.00000 -0.00000 0.00009 -0.00024 -0.00000 -0.00000 0.00015 0.00015 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00010 -0.00004 0.00004 0.00001 -0.00002 0.00004 0.00000 -0.00003 -0.00010 0.00008 0.00000 0.00003 0.00006 -0.00005 0.00004 -0.00001 0.00003 0.00003 -0.00011 0.00002 0.00004 -0.00010 -0.00008 -0.00010 -0.00001 -0.00002 -0.00002 -0.00014 -0.00009 -0.00001 -0.00013 -0.00008 0.00001 0.00001 0.00001 -0.00010 -0.00011 -0.00003 -0.00003 0.00005 -0.00014 0.00023 0.00006 0.00017 -0.00001 0.00011 -0.00001 0.00000 0.00010 -0.00003 -0.00001 0.00002 -0.00002 -0.00007 -0.00011 -0.00006 -0.00010 -0.00009 0.00009 -0.00024 -0.00006 -0.00027 -0.00009 -0.00019 -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 -0.00001 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 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00004 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00017 -0.00010 -0.00000 -0.00020 -0.00000 -0.00000 0.00009 -0.00024 -0.00000 -0.00000 0.00015 0.00015 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00010 -0.00005 0.00003 0.00002 -0.00002 0.00004 -0.00000 -0.00003 -0.00011 0.00007 -0.00002 0.00002 0.00006 -0.00007 0.00005 -0.00001 0.00003 0.00002 -0.00011 0.00003 0.00004 -0.00010 -0.00008 -0.00011 -0.00000 -0.00001 -0.00002 -0.00014 -0.00009 -0.00001 -0.00013 -0.00008 -0.00000 -0.00000 -0.00000 -0.00010 -0.00011 -0.00002 -0.00003 0.00005 -0.00015 0.00023 0.00006 0.00016 -0.00001 0.00011 -0.00000 0.00001 0.00008 -0.00003 -0.00002 0.00001 -0.00003 -0.00007 -0.00011 -0.00006 -0.00010 -0.00009 0.00009 -0.00025 -0.00007 -0.00027 -0.00009 -0.00020 -0.00002 2.27223 2.52020 2.80002 2.68826 2.06821 2.07539 2.07596 2.76844 2.98004 2.78251 2.07802 2.87211 2.06339 2.05678 2.84706 4.08352 2.07328 2.06412 3.33901 3.32623 2.16656 2.16423 1.95237 2.01986 1.85525 1.92830 1.93072 1.92544 1.92534 1.89883 2.21014 2.07831 2.14650 1.78141 2.06396 2.04519 1.98797 2.01948 2.05959 2.01549 2.59244 2.16561 1.71022 1.81269 2.16638 1.67185 1.90115 2.05846 2.03115 2.00184 2.05957 2.02301 1.78968 1.79917 1.86885 0.00813 -3.12639 -2.79941 -1.53688 -0.31263 0.33512 1.59765 2.82190 -3.13086 -1.04173 1.06198 -2.61964 -0.07048 1.07160 -2.66242 -0.04208 -3.06381 2.58056 0.05686 -1.08437 2.67512 2.59931 -1.22016 0.73180 0.14480 2.60851 -1.72271 1.21529 -2.58742 -2.60461 -0.12413 -0.66423 1.81624 1.75344 -0.18622 0.94129 -0.99837 -1.27944 3.06408 2.75027 0.81060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.000594 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.918236e-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 1 1 1 3 4 4 4 8 8 8 9 9 9 11 11 11 13 13 17 17 2 3 8 4 5 6 7 9 11 13 10 11 16 12 13 17 14 15 18 19 1.2024 1.3336 1.4817 1.4226 1.0945 1.0982 1.0986 1.465 1.5771 1.4725 1.0996 1.52 1.0919 1.0884 1.5065 2.161 1.0971 1.0923 1.7669 1.7601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 3 3 3 5 5 6 1 1 1 9 8 8 10 10 11 8 8 9 9 9 12 12 13 8 8 11 11 14 11 11 18 1 1 1 3 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 17 17 17 3 8 8 4 5 6 7 6 7 7 9 11 13 13 10 16 11 16 16 12 17 12 13 17 13 17 17 14 15 14 15 15 18 19 19 124.1334 124.0021 111.8631 115.729 106.298 110.484 110.6221 110.3193 110.3138 108.7945 126.633 119.0841 122.9883 102.0656 118.2552 117.1822 113.8995 115.7078 118.0071 115.4855 148.5318 124.0813 97.9871 103.8563 124.1288 95.7874 108.9285 117.9392 116.375 114.7034 118.003 115.9073 102.5469 103.0896 107.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 8 2 2 2 3 3 3 1 1 1 1 1 13 13 1 1 1 1 9 9 10 10 10 16 16 16 9 9 12 12 17 17 8 8 9 9 12 12 13 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 8 8 8 8 8 8 4 4 4 9 9 9 9 11 11 13 13 13 13 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 4 4 9 11 13 9 11 13 5 6 7 10 16 10 16 12 17 14 15 14 15 12 13 17 12 13 17 14 15 14 15 14 15 18 19 18 19 18 19 18 0.4656 -179.1284 -160.3932 -88.0489 -17.9069 19.2014 91.5457 161.6877 -179.3849 -59.6865 60.8472 -150.0887 -4.0316 61.3991 -152.5439 -2.4138 -175.5348 147.842 3.2545 -62.1387 153.2739 148.9236 -69.9099 41.9288 8.2918 149.4583 -98.703 69.6305 -148.2465 -149.2289 -7.1059 -38.054 104.0689 100.4701 -10.6748 53.9465 -57.1983 -73.2911 175.5641 157.5904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.9797 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:-2.3289,.4176,-.0082;-2.9526,1.1165,-.7615;-2.7825,-.7126,.5248;-4.1026,-1.0918,.1465;-4.3134,-2.0294,.6696;-4.8218,-.3171,.4438;-4.1636,-1.237,-.9404;-.9417,.7298,.4413;-.0284,-.2583,.9213;.8053,.0471,1.5683;.3321,.234,-.5695;-.1244,-.3119,-1.3974;-.1161,1.6719,-.3211;.6411,2.2452,.2266;-.6279,2.2094,-1.1222;-.4034,-1.2725,1.0704;2.0638,-.0159,-.7601;2.3803,-1.7335,-.3272;2.8914,.987,.461; 0.000000 1.202104 0.000000 1.329336 2.242607 0.000000 2.334185 2.650260 1.424701 0.000000 3.222620 3.714368 2.024505 1.094096 0.000000 2.637972 2.646138 2.078947 1.098089 1.800410 0.000000 2.640604 2.652846 2.080729 1.098304 1.800672 1.787630 0.000000 1.491223 2.374846 2.340072 3.660151 4.362750 4.018885 4.019688 0.000000 2.571583 3.643217 2.819328 4.230206 4.643433 4.817554 4.639356 1.428635 0.000000 3.527872 4.549050 3.812899 5.235135 5.596481 5.749971 5.712489 2.188272 1.098625 0.000000 2.725713 3.406616 3.434249 4.683736 5.314013 5.281430 4.744743 1.699999 1.610750 2.197480 0.000000 2.705887 3.231645 3.304712 4.338056 4.976970 5.045419 4.168913 2.265819 2.321288 3.128704 1.091734 0.000000 2.562765 2.923763 3.675739 4.873350 5.683170 5.165795 5.022711 1.466411 2.297117 2.656843 1.526449 2.256951 0.000000 3.495155 3.894237 4.534115 5.800439 6.558594 6.037903 6.047525 2.201744 2.682923 2.580452 2.184933 3.124387 1.096326 0.000000 2.710144 2.593964 3.986580 4.957966 5.895806 5.140469 4.940831 2.175304 3.259551 3.737455 2.264823 2.585773 1.092086 1.852265 0.000000 2.779773 3.944840 2.504193 3.817111 4.002653 4.563748 4.264195 2.166786 1.091584 1.857498 2.345171 2.662901 3.269313 3.765258 4.120888 0.000000 4.477600 5.142646 5.061899 6.324928 6.838623 6.996587 6.348542 3.321516 2.694962 2.647469 1.760000 2.298264 2.791619 2.847784 3.511207 3.319209 0.000000 5.187050 6.062294 5.331304 6.531860 6.774002 7.380514 6.591295 4.206483 3.088158 3.040413 2.850428 3.072449 4.222393 4.377348 5.022757 3.148862 1.799355 0.000000 5.272132 5.971877 5.923276 7.303192 7.813497 7.822700 7.528772 3.841754 3.207420 2.541905 2.859835 3.772992 3.182031 2.588719 4.047963 4.041370 1.783701 2.878113 0.000000 C7H8Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.9797 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:2.3289,-.4176,-.0082;2.9526,-1.1165,-.7615;2.7825,.7126,.5248;4.1026,1.0918,.1465;4.3134,2.0294,.6696;4.8218,.3171,.4438;4.1636,1.237,-.9404;.9417,-.7298,.4413;.0284,.2583,.9213;-.8053,-.0471,1.5683;-.3321,-.234,-.5695;.1244,.3119,-1.3974;.1161,-1.6719,-.3211;-.6411,-2.2452,.2266;.6279,-2.2094,-1.1222;.4034,1.2725,1.0704;-2.0638,.0159,-.7601;-2.3803,1.7335,-.3272;-2.8914,-.987,.461; 1.6825772 0.4204209 0.3645515 -102.63472 -102.62173 -19.69954 -19.64571 -10.71043 -10.64920 -10.63693 -10.63325 -10.62098 -10.61535 -10.59758 -9.80473 -9.79205 -7.53102 -7.52556 -7.52474 -7.51860 -7.51255 -7.51214 -1.24889 -1.15108 -1.05586 -0.97138 -0.89726 -0.85483 -0.81077 -0.75725 -0.71042 -0.65831 -0.64747 -0.62284 -0.58769 -0.58138 -0.55262 -0.52916 -0.51584 -0.49040 -0.48531 -0.47234 -0.46552 -0.44801 -0.44382 -0.43231 -0.41416 -0.39382 -0.37697 -0.37384 -0.36168 -0.34851 -0.24096 -0.07584 0.06478 0.08249 0.09783 0.11864 0.12321 0.13176 0.14228 0.15278 0.15795 0.16878 0.17384 0.17973 0.18424 0.18838 0.21417 0.26396 0.28455 0.29959 0.33160 0.34918 0.44600 0.46243 0.46414 0.46925 0.47716 0.48701 0.51427 0.52488 0.53296 0.54373 0.55924 0.57942 0.58596 0.59614 0.63181 0.65359 0.66420 0.66585 0.67104 0.68043 0.68213 0.68892 0.69723 0.70031 0.70683 0.71566 0.71713 0.73602 0.73996 0.74178 0.76657 0.77927 0.79221 0.81565 0.83293 0.85024 0.85171 0.86209 0.87600 0.88265 0.88891 0.89932 0.91009 0.92595 0.93854 0.99900 1.01367 1.04140 1.08406 1.08993 1.10125 1.11699 1.14394 1.17625 1.18796 1.24813 1.27965 1.30945 1.32800 1.35592 1.38401 1.41047 1.44611 1.45580 1.48262 1.50136 1.53770 1.55276 1.56958 1.61219 1.62257 1.65742 1.69058 1.70329 1.72650 1.75428 1.76255 1.77431 1.79247 1.79611 1.81504 1.86572 1.87170 1.89686 1.90699 1.92612 1.93224 1.95594 1.95999 1.97428 1.97677 2.01662 2.07238 2.07546 2.12087 2.14719 2.19993 2.21034 2.23026 2.24616 2.26690 2.29943 2.33363 2.33938 2.38273 2.45146 2.45459 2.47085 2.54946 2.58832 2.61381 2.67284 2.69173 2.69496 2.73900 2.75685 2.82616 2.83609 2.87192 2.92271 2.93633 2.95358 2.97126 3.01252 3.08994 3.13160 3.23951 3.27235 3.47414 3.66167 3.70870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C O O C H H H C C H C H C H H H C Cl Cl 0.295224 -0.243548 -0.347980 0.125983 0.073373 0.068573 0.068047 -0.172895 0.098123 0.080520 -0.249130 0.126692 0.098951 0.074682 0.105202 0.108513 -0.062139 -0.136447 -0.111743 -0.00000 5.2222 0.7516 1.9211 5.6149 -81.4104 -77.1461 -79.6936 9.3888 -0.9167 -0.8844 -1.9937 2.2706 -0.2769 9.3888 -0.9167 -0.8844 81.7653 3.4450 5.9989 7.4756 32.4649 20.4995 5.9212 2.9488 3.5723 -4.7744 -2561.3972 -621.6216 -235.9242 133.3233 19.1905 19.6517 8.9761 -27.1441 -0.6820 -562.6834 -517.7268 -143.6823 -19.1167 -1.4164 6.0794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.9797 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:-2.3858,.4244,-.0142;-3.0335,1.1365,-.7349;-2.8329,-.7194,.506;-4.1614,-1.0823,.1496;-4.3703,-2.0259,.6632;-4.8707,-.3079,.471;-4.2484,-1.2126,-.9378;-.9903,.7083,.3948;-.0187,-.2563,.9159;.7475,.1039,1.6176;.1935,.204,-.5171;-.102,-.3712,-1.3925;-.1246,1.663,-.3175;.6188,2.2184,.2678;-.5815,2.2065,-1.1475;-.3685,-1.2776,1.0799;2.3218,-.0143,-.8211;2.6026,-1.7003,-.3733;3.0112,.9815,.456; 0.000000 1.202419 0.000000 1.333644 2.241439 0.000000 2.334415 2.641476 1.422563 0.000000 3.225025 3.707054 2.023700 1.094452 0.000000 2.635602 2.629824 2.079254 1.098248 1.799653 0.000000 2.646063 2.652411 2.081181 1.098551 1.799843 1.786158 0.000000 1.481687 2.373572 2.333608 3.649959 4.355715 4.011999 4.010067 0.000000 2.632887 3.708644 2.881385 4.293235 4.704475 4.872699 4.716075 1.465010 0.000000 3.547345 4.571241 3.838362 5.259275 5.624886 5.748841 5.763906 2.209242 1.099643 0.000000 2.637085 3.366016 3.325359 4.589531 5.214730 5.185020 4.681234 1.577057 1.519962 2.207667 0.000000 2.783603 3.361407 3.344111 4.400247 5.018181 5.120289 4.255259 2.269109 2.312782 3.163595 1.088399 0.000000 2.596044 2.985466 3.699823 4.904150 5.709274 5.199246 5.065530 1.472493 2.283931 2.633615 1.506549 2.300926 0.000000 3.510841 3.938898 4.538887 5.810251 6.562139 6.046362 6.075761 2.210385 2.636448 2.511909 2.203396 3.159538 1.097136 0.000000 2.777770 2.706925 4.045187 5.031340 5.962126 5.228728 5.018003 2.188689 3.261908 3.719280 2.237866 2.633351 1.092288 1.855799 0.000000 2.857226 4.027841 2.591236 3.910267 4.092488 4.645592 4.373718 2.190891 1.091901 1.855572 2.249713 2.646778 3.264870 3.722427 4.140749 0.000000 4.796426 5.478236 5.369304 6.641926 7.143838 7.313604 6.679648 3.601510 2.924660 2.905101 2.161034 2.515757 3.008651 3.011867 3.669854 3.528087 0.000000 5.433920 6.320050 5.592833 6.812265 7.057040 7.648667 6.891506 4.393197 3.258518 3.264968 3.074208 3.181210 4.330377 4.438786 5.099070 3.334310 1.766850 0.000000 5.446009 6.162754 6.086732 7.469856 7.973290 7.986665 7.710900 4.011244 3.305069 2.691348 3.080713 3.865089 3.300838 2.699771 4.120544 4.112737 1.760084 2.836680 0.000000 C7H8Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.9797 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:2.4327,-.3995,-.0251;3.0818,-1.0955,-.76;2.8731,.7405,.5086;4.1961,1.1202,.149;4.4001,2.0582,.6748;4.9142,.3476,.4548;4.2749,1.2668,-.9369;1.0424,-.7016,.3886;.0657,.2469,.9297;-.6927,-.1301,1.631;-.1516,-.1947,-.5083;.1331,.3956,-1.3773;.1804,-1.6536,-.3318;-.5543,-2.2239,.2502;.6366,-2.1811,-1.1724;.4077,1.2688,1.1062;-2.2838,.0092,-.7956;-2.5763,1.686,-.3219;-2.9561,-1.0109,.4714; 1.7112747 0.3886344 0.3415298 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8371, EpsInf= 1.8428) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=226865349. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 1.27D-14 1.67D-09 XBig12= 1.60D-01 1.92D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.27D-14 1.67D-09 XBig12= 5.70D-02 8.13D-02. 54 vectors produced by pass 2 Test12= 1.27D-14 1.67D-09 XBig12= 1.25D-03 6.37D-03. 54 vectors produced by pass 3 Test12= 1.27D-14 1.67D-09 XBig12= 1.83D-05 5.13D-04. 54 vectors produced by pass 4 Test12= 1.27D-14 1.67D-09 XBig12= 1.29D-07 3.49D-05. 54 vectors produced by pass 5 Test12= 1.27D-14 1.67D-09 XBig12= 6.35D-10 2.48D-06. 40 vectors produced by pass 6 Test12= 1.27D-14 1.67D-09 XBig12= 2.07D-12 1.37D-07. 4 vectors produced by pass 7 Test12= 1.27D-14 1.67D-09 XBig12= 6.15D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 368 with 60 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 8 8 6 1 1 1 6 6 1 6 1 6 1 1 1 6 17 17 -0.000133822 0.000273312 0.000112809 -0.000027924 0.000034056 -0.000054962 -0.000008734 -0.000065927 0.000028499 -0.000007839 0.000008383 0.000005195 -0.000004030 0.000005879 -0.000000204 0.000004968 0.000010986 -0.000003822 0.000009138 0.000007192 -0.000006338 -0.003793544 0.001701118 0.002830159 -0.000091868 0.000224635 0.000029233 -0.000089301 -0.000061336 0.000078513 0.024610525 -0.005294287 -0.005836193 0.000009670 -0.000352648 0.000212974 -0.000524332 0.000042999 0.000348657 0.000007800 -0.000094356 0.000028474 0.000180814 0.000067370 -0.000028752 0.000142907 -0.000040621 0.000016144 -0.020498688 0.003726793 0.002239792 -0.000136587 -0.000036005 -0.000159777 0.000350846 -0.000157542 0.000159602 0.024610525 0.004458809 10 -1341.42673737 PT4482.600S 2024-03-20T21:47:14.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 8 9 11 13 17 18 19 C O O C C C C C C Cl Cl 0.295224 -0.243548 -0.347980 0.335976 -0.172895 0.287156 -0.122438 0.278835 -0.062139 -0.136447 -0.111743 -0.00000 -102.65481 -102.64693 -19.68689 -19.63067 -10.69825 -10.68074 -10.61316 -10.61215 -10.60832 -10.59764 -10.59024 -9.82544 -9.81791 -7.55144 -7.54659 -7.54499 -7.54407 -7.53884 -7.53752 -1.23566 -1.13712 -1.05502 -0.99919 -0.92007 -0.84299 -0.80021 -0.73254 -0.68933 -0.65700 -0.64294 -0.62291 -0.57767 -0.56822 -0.54370 -0.51882 -0.50607 -0.49946 -0.47654 -0.46332 -0.45963 -0.45137 -0.43987 -0.42452 -0.42100 -0.38776 -0.38279 -0.36814 -0.36278 -0.34406 -0.27281 -0.07043 0.05414 0.07743 0.09609 0.11753 0.12253 0.12993 0.13921 0.14826 0.16320 0.17923 0.18053 0.18615 0.18943 0.20638 0.23243 0.26926 0.28485 0.30799 0.33826 0.35798 0.43674 0.44612 0.46837 0.47248 0.47794 0.49268 0.51144 0.52968 0.54103 0.54374 0.56129 0.57365 0.60555 0.61654 0.62747 0.64964 0.66105 0.67451 0.68225 0.68641 0.68709 0.69487 0.70358 0.70599 0.71530 0.72097 0.72940 0.73306 0.73920 0.74756 0.76088 0.78176 0.79041 0.79730 0.81953 0.83117 0.84419 0.85281 0.85613 0.86169 0.87636 0.88323 0.90254 0.91425 0.93301 0.96215 0.97971 1.03593 1.06475 1.09410 1.09758 1.11052 1.11781 1.18086 1.18477 1.24220 1.26352 1.30779 1.31587 1.35074 1.36022 1.41443 1.45281 1.47889 1.48454 1.52131 1.55155 1.56010 1.61271 1.62504 1.63486 1.66480 1.67733 1.73834 1.74631 1.75189 1.76596 1.78140 1.80510 1.81519 1.82177 1.87149 1.87636 1.89056 1.90034 1.91583 1.93637 1.95686 1.96794 1.98875 2.00015 2.02441 2.04347 2.08742 2.13798 2.15758 2.20580 2.21283 2.22094 2.22927 2.26160 2.27990 2.33883 2.33981 2.38629 2.44046 2.45807 2.51831 2.55445 2.61522 2.63887 2.68100 2.70109 2.72385 2.75132 2.77432 2.83461 2.85073 2.88868 2.92410 2.93948 2.94969 2.96722 3.02736 3.10982 3.16826 3.25329 3.28128 3.48728 3.67441 3.71792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C O O C H H H C C H C H C H H H C Cl Cl 0.294874 -0.256013 -0.354671 0.128240 0.067942 0.063992 0.062634 -0.192064 0.062970 0.063205 -0.211516 0.115843 0.069994 0.061740 0.093347 0.090147 -0.006700 -0.085011 -0.068951 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 230.932 -26.369 134.941 26.994 -3.722 113.428 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5301 1.4899 1.5592 3.3245 -78.3252 -76.6317 -79.7367 8.8996 -0.3409 -1.5119 -0.0940 1.5995 -1.5055 8.8996 -0.3409 -1.5119 54.9067 7.2700 5.4497 2.1152 35.5238 19.7633 3.4849 3.1156 3.3336 -3.8047 -2758.7782 -609.8823 -237.1340 139.6707 30.0144 14.6469 7.0115 -27.7593 -2.3459 -592.5080 -554.0556 -141.2544 -23.9977 -2.1112 6.0976 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -1341.4267374 4.511E-9 1.099E-5 0.0502262,1.0408621,-1.0910883,6.6293616,0.3512895,1.1107252 C01 [X(C7H8Cl2O2)] -0.996641 -0.5862056 0.6114359 -0.000003509 -0.000002087 -0.000006703 0.000002822 0.000005665 0.000005727 0.000001210 0.000001258 -0.000005934 -0.000001852 0.000001892 -0.000009202 -0.000002328 -0.000000462 -0.000014449 -0.000000683 0.000000894 -0.000005844 0.000000115 0.000007877 -0.000009956 0.000026410 -0.000006077 -0.000009863 0.000004624 0.000007066 -0.000028944 -0.000002172 -0.000010675 0.000003214 -0.000018567 -0.000007225 0.000047315 -0.000003357 0.000008129 -0.000000138 -0.000008117 0.000001827 0.000013073 0.000004300 -0.000004669 0.000013006 0.000002673 0.000006565 0.000012245 -0.000002369 -0.000006074 -0.000007766 -0.000001174 0.000006810 -0.000018123 0.000000281 -0.000008433 0.000001977 0.000001691 -0.000002282 0.000020367 186.9797 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:-2.3858,.4244,-.0142;-3.0335,1.1365,-.7349;-2.8329,-.7194,.506;-4.1614,-1.0823,.1496;-4.3703,-2.0259,.6632;-4.8707,-.3079,.471;-4.2484,-1.2126,-.9378;-.9903,.7083,.3948;-.0187,-.2563,.9159;.7475,.1039,1.6176;.1935,.204,-.5171;-.102,-.3712,-1.3925;-.1246,1.663,-.3175;.6188,2.2184,.2678;-.5815,2.2065,-1.1475;-.3685,-1.2776,1.0799;2.3218,-.0143,-.8211;2.6026,-1.7003,-.3733;3.0112,.9815,.456; Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevC.01 51 C1[X(C7H8Cl2O2)] RM062X def2SVP Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.9797 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:-2.3858,.4244,-.0142;-3.0335,1.1365,-.7349;-2.8329,-.7194,.506;-4.1614,-1.0823,.1496;-4.3703,-2.0259,.6632;-4.8707,-.3079,.471;-4.2484,-1.2126,-.9378;-.9903,.7083,.3948;-.0187,-.2563,.9159;.7475,.1039,1.6176;.1935,.204,-.5171;-.102,-.3712,-1.3925;-.1246,1.663,-.3175;.6188,2.2184,.2678;-.5815,2.2065,-1.1475;-.3685,-1.2776,1.0799;2.3218,-.0143,-.8211;2.6026,-1.7003,-.3733;3.0112,.9815,.456; Title Card Required 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 1 1 1 3 4 4 4 8 8 8 9 9 9 11 11 11 13 13 17 17 2 3 8 4 5 6 7 9 11 13 10 11 16 12 13 17 14 15 18 19 1.2024 1.3336 1.4817 1.4226 1.0945 1.0982 1.0986 1.465 1.5771 1.4725 1.0996 1.52 1.0919 1.0884 1.5065 2.161 1.0971 1.0923 1.7669 1.7601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 3 3 3 5 5 6 1 1 1 9 8 8 10 10 11 8 8 9 9 9 12 12 13 8 8 11 11 14 11 11 18 1 1 1 3 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 17 17 17 3 8 8 4 5 6 7 6 7 7 9 11 13 13 10 16 11 16 16 12 17 12 13 17 13 17 17 14 15 14 15 15 18 19 19 124.1334 124.0021 111.8631 115.729 106.298 110.484 110.6221 110.3193 110.3138 108.7945 126.633 119.0841 122.9883 102.0656 118.2552 117.1822 113.8995 115.7078 118.0071 115.4855 148.5318 124.0813 97.9871 103.8563 124.1288 95.7874 108.9285 117.9392 116.375 114.7034 118.003 115.9073 102.5469 103.0896 107.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 8 2 2 2 3 3 3 1 1 1 1 1 13 13 1 1 1 1 9 9 10 10 10 16 16 16 9 9 12 12 17 17 8 8 9 9 12 12 13 13 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 8 8 8 8 8 8 4 4 4 9 9 9 9 11 11 13 13 13 13 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 17 4 4 9 11 13 9 11 13 5 6 7 10 16 10 16 12 17 14 15 14 15 12 13 17 12 13 17 14 15 14 15 14 15 18 19 18 19 18 19 18 19 0.4656 -179.1284 -160.3932 -88.0489 -17.9069 19.2014 91.5457 161.6877 -179.3849 -59.6865 60.8472 -150.0887 -4.0316 61.3991 -152.5439 -2.4138 -175.5348 147.842 3.2545 -62.1387 153.2739 148.9236 -69.9099 41.9288 8.2918 149.4583 -98.703 69.6305 -148.2465 -149.2289 -7.1059 -38.054 104.0689 100.4701 -10.6748 53.9465 -57.1983 -73.2911 175.5641 157.5904 46.4456 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.00912 0.00133 0.00306 0.00363 0.01167 0.01371 0.01522 0.02188 0.02521 0.02555 0.03040 0.03224 0.03508 0.03619 0.04136 0.05012 0.05299 0.05558 0.05789 0.08167 0.08391 0.08723 0.09852 0.12446 0.13395 0.13677 0.15995 0.18652 0.19036 0.19129 0.19495 0.20655 0.22142 0.22430 0.25914 0.27125 0.29250 0.30171 0.31711 0.34658 0.34883 0.35088 0.35368 0.35993 0.36618 0.36719 0.37314 0.39314 0.40421 0.51630 0.95318 R16 D25 D31 R9 D23 1 -0.85437 0.16441 -0.15599 0.15089 -0.14738 D28 A20 D30 A26 R19 Angle between quadratic step and forces= 67.99 degrees. 1 2 0.00010783 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.27224 2.52022 2.79998 2.68826 2.06821 2.07539 2.07596 2.76847 2.98021 2.78261 2.07802 2.87231 2.06339 2.05678 2.84697 4.08376 2.07329 2.06413 3.33886 3.32608 2.16654 2.16425 1.95238 2.01985 1.85525 1.92831 1.93072 1.92543 1.92534 1.89882 2.21016 2.07841 2.14655 1.78138 2.06394 2.04521 1.98792 2.01948 2.05961 2.01560 2.59237 2.16563 1.71020 1.81263 2.16646 1.67181 1.90116 2.05843 2.03113 2.00195 2.05954 2.02296 1.78978 1.79925 1.86896 0.00813 -3.12638 -2.79939 -1.53674 -0.31253 0.33513 1.59777 2.82198 -3.13086 -1.04173 1.06198 -2.61954 -0.07037 1.07162 -2.66239 -0.04213 -3.06366 2.58033 0.05680 -1.08452 2.67513 2.59921 -1.22016 0.73180 0.14472 2.60854 -1.72269 1.21528 -2.58739 -2.60454 -0.12402 -0.66417 1.81635 1.75353 -0.18631 0.94154 -0.99830 -1.27917 3.06417 2.75047 0.81063 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 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 -0.00001 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 -0.00001 -0.00002 0.00003 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00004 -0.00007 -0.00000 -0.00010 -0.00000 0.00000 0.00007 -0.00041 -0.00000 -0.00000 0.00012 0.00013 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00007 -0.00005 0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00013 0.00004 -0.00005 0.00001 0.00008 -0.00008 0.00010 -0.00001 0.00002 0.00001 -0.00009 0.00002 0.00003 -0.00005 -0.00003 -0.00008 -0.00002 -0.00004 0.00001 -0.00007 -0.00006 0.00003 -0.00005 -0.00004 0.00001 0.00001 0.00000 -0.00009 -0.00009 -0.00000 -0.00000 0.00002 -0.00015 0.00016 0.00005 0.00009 -0.00002 0.00011 -0.00007 -0.00005 0.00012 -0.00006 -0.00004 0.00007 0.00002 -0.00009 -0.00014 -0.00001 -0.00006 -0.00003 0.00008 -0.00017 -0.00006 -0.00018 -0.00007 -0.00014 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00004 -0.00007 -0.00000 -0.00010 -0.00000 0.00000 0.00007 -0.00041 -0.00000 -0.00000 0.00012 0.00013 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00007 -0.00005 0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00013 0.00004 -0.00005 0.00001 0.00008 -0.00008 0.00010 -0.00001 0.00002 0.00001 -0.00009 0.00002 0.00003 -0.00005 -0.00003 -0.00008 -0.00002 -0.00004 0.00001 -0.00007 -0.00006 0.00003 -0.00005 -0.00004 0.00001 0.00001 0.00000 -0.00009 -0.00009 -0.00000 -0.00000 0.00002 -0.00015 0.00016 0.00005 0.00009 -0.00002 0.00011 -0.00007 -0.00005 0.00012 -0.00006 -0.00004 0.00007 0.00002 -0.00009 -0.00014 -0.00001 -0.00006 -0.00003 0.00008 -0.00017 -0.00006 -0.00018 -0.00007 -0.00014 -0.00002 2.27224 2.52021 2.80002 2.68826 2.06821 2.07539 2.07596 2.76843 2.98017 2.78253 2.07802 2.87221 2.06339 2.05678 2.84704 4.08335 2.07328 2.06412 3.33898 3.32620 2.16655 2.16423 1.95238 2.01985 1.85525 1.92830 1.93072 1.92544 1.92534 1.89883 2.21014 2.07834 2.14650 1.78142 2.06396 2.04520 1.98792 2.01948 2.05960 2.01548 2.59241 2.16558 1.71020 1.81271 2.16637 1.67190 1.90115 2.05845 2.03114 2.00186 2.05956 2.02299 1.78974 1.79922 1.86888 0.00811 -3.12642 -2.79938 -1.53682 -0.31260 0.33516 1.59773 2.82195 -3.13085 -1.04172 1.06199 -2.61963 -0.07045 1.07161 -2.66240 -0.04211 -3.06381 2.58049 0.05685 -1.08444 2.67511 2.59932 -1.22022 0.73174 0.14484 2.60848 -1.72273 1.21535 -2.58737 -2.60463 -0.12416 -0.66418 1.81628 1.75350 -0.18623 0.94137 -0.99836 -1.27935 3.06410 2.75033 0.81061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.000418 0.000108 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.306869e-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 1 1 1 3 4 4 4 8 8 8 9 9 9 11 11 11 13 13 17 17 2 3 8 4 5 6 7 9 11 13 10 11 16 12 13 17 14 15 18 19 1.2024 1.3336 1.4817 1.4226 1.0945 1.0982 1.0986 1.465 1.5771 1.4725 1.0996 1.52 1.0919 1.0884 1.5065 2.161 1.0971 1.0923 1.7669 1.7601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 3 3 3 5 5 6 1 1 1 9 8 8 10 10 11 8 8 9 9 9 12 12 13 8 8 11 11 14 11 11 18 1 1 1 3 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 17 17 17 3 8 8 4 5 6 7 6 7 7 9 11 13 13 10 16 11 16 16 12 17 12 13 17 13 17 17 14 15 14 15 15 18 19 19 124.1334 124.0021 111.8631 115.729 106.298 110.484 110.6221 110.3193 110.3138 108.7945 126.633 119.0841 122.9883 102.0656 118.2552 117.1822 113.8995 115.7078 118.0071 115.4855 148.5318 124.0813 97.9871 103.8563 124.1288 95.7874 108.9285 117.9392 116.375 114.7034 118.003 115.9073 102.5469 103.0896 107.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 8 2 2 2 3 3 3 1 1 1 1 1 13 13 1 1 1 1 9 9 10 10 10 16 16 16 9 9 12 12 17 17 8 8 9 9 12 12 13 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 8 8 8 8 8 8 4 4 4 9 9 9 9 11 11 13 13 13 13 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 4 4 9 11 13 9 11 13 5 6 7 10 16 10 16 12 17 14 15 14 15 12 13 17 12 13 17 14 15 14 15 14 15 18 19 18 19 18 19 18 0.4656 -179.1284 -160.3932 -88.0489 -17.9069 19.2014 91.5457 161.6877 -179.3849 -59.6865 60.8472 -150.0887 -4.0316 61.3991 -152.5439 -2.4138 -175.5348 147.842 3.2545 -62.1387 153.2739 148.9236 -69.9099 41.9288 8.2918 149.4583 -98.703 69.6305 -148.2465 -149.2289 -7.1059 -38.054 104.0689 100.4701 -10.6748 53.9465 -57.1983 -73.2911 175.5641 157.5904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 213 A 202 A 202 355 213 50 50 775.1241560985 19 19 19 1.00e+00 60 F 0.000000 1.202419 0.000000 1.333644 2.241439 0.000000 2.334415 2.641476 1.422563 0.000000 3.225025 3.707054 2.023700 1.094452 0.000000 2.635602 2.629824 2.079254 1.098248 1.799653 0.000000 2.646063 2.652411 2.081181 1.098551 1.799843 1.786158 0.000000 1.481687 2.373572 2.333608 3.649959 4.355715 4.011999 4.010067 0.000000 2.632887 3.708644 2.881385 4.293235 4.704475 4.872699 4.716075 1.465010 0.000000 3.547345 4.571241 3.838362 5.259275 5.624886 5.748841 5.763906 2.209242 1.099643 0.000000 2.637085 3.366016 3.325359 4.589531 5.214730 5.185020 4.681234 1.577057 1.519962 2.207667 0.000000 2.783603 3.361407 3.344111 4.400247 5.018181 5.120289 4.255259 2.269109 2.312782 3.163595 1.088399 0.000000 2.596044 2.985466 3.699823 4.904150 5.709274 5.199246 5.065530 1.472493 2.283931 2.633615 1.506549 2.300926 0.000000 3.510841 3.938898 4.538887 5.810251 6.562139 6.046362 6.075761 2.210385 2.636448 2.511909 2.203396 3.159538 1.097136 0.000000 2.777770 2.706925 4.045187 5.031340 5.962126 5.228728 5.018003 2.188689 3.261908 3.719280 2.237866 2.633351 1.092288 1.855799 0.000000 2.857226 4.027841 2.591236 3.910267 4.092488 4.645592 4.373718 2.190891 1.091901 1.855572 2.249713 2.646778 3.264870 3.722427 4.140749 0.000000 4.796426 5.478236 5.369304 6.641926 7.143838 7.313604 6.679648 3.601510 2.924660 2.905101 2.161034 2.515757 3.008651 3.011867 3.669854 3.528087 0.000000 5.433920 6.320050 5.592833 6.812265 7.057040 7.648667 6.891506 4.393197 3.258518 3.264968 3.074208 3.181210 4.330377 4.438786 5.099070 3.334310 1.766850 0.000000 5.446009 6.162754 6.086732 7.469856 7.973290 7.986665 7.710900 4.011244 3.305069 2.691348 3.080713 3.865089 3.300838 2.699771 4.120544 4.112737 1.760084 2.836680 0.000000 C7H8Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.9797 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:2.4327,-.3995,-.0251;3.0818,-1.0955,-.76;2.8731,.7405,.5086;4.1961,1.1202,.149;4.4001,2.0582,.6748;4.9142,.3476,.4548;4.2749,1.2668,-.9369;1.0424,-.7016,.3886;.0657,.2469,.9297;-.6927,-.1301,1.631;-.1516,-.1947,-.5083;.1331,.3956,-1.3773;.1804,-1.6536,-.3318;-.5543,-2.2239,.2502;.6366,-2.1811,-1.1724;.4077,1.2688,1.1062;-2.2838,.0092,-.7956;-2.5763,1.686,-.3219;-2.9561,-1.0109,.4714; 1.7112747 0.3886344 0.3415298 1 -1341.42673737 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8371, EpsInf= 1.8428) 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=226865356. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.27D-14 1.67D-09 XBig12= 1.34D+02 8.88D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.27D-14 1.67D-09 XBig12= 1.25D+01 6.39D-01. 57 vectors produced by pass 2 Test12= 1.27D-14 1.67D-09 XBig12= 3.16D-01 1.66D-01. 57 vectors produced by pass 3 Test12= 1.27D-14 1.67D-09 XBig12= 4.51D-03 9.24D-03. 57 vectors produced by pass 4 Test12= 1.27D-14 1.67D-09 XBig12= 2.54D-05 7.43D-04. 57 vectors produced by pass 5 Test12= 1.27D-14 1.67D-09 XBig12= 9.54D-08 3.24D-05. 36 vectors produced by pass 6 Test12= 1.27D-14 1.67D-09 XBig12= 3.07D-10 1.62D-06. 5 vectors produced by pass 7 Test12= 1.27D-14 1.67D-09 XBig12= 9.31D-13 8.41D-08. 3 vectors produced by pass 8 Test12= 1.27D-14 1.67D-09 XBig12= 2.50D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.81D-15 Solved reduced A of dimension 386 with 60 vectors. Isotropic polarizability for W= 0.000000 125.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT868S 2024-03-20T21:48:08.000 -102.65481 -102.64693 -19.68689 -19.63067 -10.69825 -10.68074 -10.61316 -10.61215 -10.60832 -10.59764 -10.59024 -9.82544 -9.81791 -7.55144 -7.54659 -7.54499 -7.54407 -7.53884 -7.53752 -1.23566 -1.13712 -1.05502 -0.99919 -0.92007 -0.84299 -0.80021 -0.73254 -0.68933 -0.65700 -0.64294 -0.62291 -0.57767 -0.56822 -0.54370 -0.51882 -0.50607 -0.49946 -0.47654 -0.46332 -0.45963 -0.45137 -0.43987 -0.42452 -0.42100 -0.38776 -0.38279 -0.36814 -0.36278 -0.34406 -0.27281 -0.07043 0.05414 0.07743 0.09609 0.11753 0.12253 0.12993 0.13921 0.14826 0.16320 0.17923 0.18053 0.18615 0.18943 0.20638 0.23243 0.26926 0.28485 0.30799 0.33826 0.35798 0.43674 0.44612 0.46837 0.47248 0.47794 0.49268 0.51144 0.52968 0.54103 0.54374 0.56129 0.57365 0.60555 0.61654 0.62747 0.64964 0.66105 0.67451 0.68225 0.68641 0.68709 0.69487 0.70358 0.70599 0.71530 0.72097 0.72940 0.73306 0.73920 0.74756 0.76088 0.78176 0.79041 0.79730 0.81953 0.83117 0.84419 0.85281 0.85613 0.86169 0.87636 0.88323 0.90254 0.91425 0.93301 0.96215 0.97971 1.03593 1.06475 1.09410 1.09758 1.11052 1.11781 1.18086 1.18477 1.24220 1.26352 1.30779 1.31587 1.35074 1.36022 1.41443 1.45281 1.47889 1.48454 1.52131 1.55155 1.56010 1.61271 1.62504 1.63486 1.66480 1.67733 1.73834 1.74631 1.75189 1.76596 1.78140 1.80510 1.81519 1.82177 1.87149 1.87636 1.89056 1.90034 1.91583 1.93637 1.95686 1.96794 1.98875 2.00015 2.02441 2.04347 2.08742 2.13798 2.15758 2.20580 2.21283 2.22094 2.22927 2.26160 2.27990 2.33883 2.33981 2.38629 2.44046 2.45807 2.51831 2.55445 2.61522 2.63887 2.68100 2.70109 2.72385 2.75132 2.77432 2.83461 2.85073 2.88868 2.92410 2.93948 2.94969 2.96722 3.02736 3.10982 3.16826 3.25329 3.28128 3.48728 3.67441 3.71792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C O O C H H H C C H C H C H H H C Cl Cl 0.294874 -0.256013 -0.354672 0.128240 0.067942 0.063992 0.062634 -0.192064 0.062970 0.063205 -0.211516 0.115843 0.069994 0.061740 0.093347 0.090147 -0.006700 -0.085011 -0.068951 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 8 9 11 13 17 18 19 C O O C C C C C C Cl Cl 0.294874 -0.256013 -0.354672 0.322808 -0.192064 0.216323 -0.095674 0.225080 -0.006700 -0.085011 -0.068951 -0.00000 182.800 -9.262 111.058 6.852 -0.183 83.256 180.221 -14.910 135.991 9.007 -1.974 108.764 -166.8594 -15.0653 -5.4311 -0.0029 -0.0019 0.0035 8.4235 46.8485 58.6097 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -166.8555 44.8097 58.5784 80.2813 103.2146 141.4576 161.8048 190.0553 225.0578 237.0420 306.2179 338.1537 344.5625 461.9783 495.8848 560.3219 614.1737 698.5566 720.9213 786.7033 796.5483 893.4402 903.7286 933.6948 998.7326 1029.7364 1077.8308 1085.5016 1109.0331 1145.9742 1183.7505 1194.4919 1202.8249 1213.8219 1293.3561 1354.4471 1422.7401 1467.3073 1470.2812 1476.6680 1485.9976 1525.7050 1886.5091 3083.8038 3099.7643 3121.2787 3178.3667 3218.5945 3245.0783 3247.6198 3262.4894 12.2700 7.9413 4.7635 4.7750 4.3010 2.0893 1.8335 4.7817 3.6268 9.0865 6.2563 3.9796 8.8054 2.8477 3.6308 4.6553 4.8643 11.4028 6.0363 3.3313 4.8683 2.2151 2.8240 1.2005 1.5611 1.2090 3.0497 1.7536 1.3049 1.3514 1.2953 1.5964 1.5234 1.5941 4.5136 2.3103 1.6252 1.4686 1.0515 1.1377 1.1866 2.5561 12.2119 1.0322 1.0645 1.0611 1.1084 1.1083 1.1122 1.1115 1.0963 0.2013 0.0094 0.0096 0.0181 0.0270 0.0246 0.0283 0.1018 0.1082 0.3008 0.3456 0.2681 0.6159 0.3581 0.5260 0.8611 1.0811 3.2784 1.8484 1.2148 1.8199 1.0418 1.3589 0.6166 0.9174 0.7553 2.0874 1.2174 0.9456 1.0456 1.0694 1.3421 1.2986 1.3838 4.4485 2.4971 1.9383 1.8629 1.3392 1.4616 1.5438 3.5056 25.6066 5.7836 6.0266 6.0909 6.5972 6.7646 6.9002 6.9073 6.8752 281.7648 0.8827 3.2204 1.1023 1.6871 4.2752 1.6261 7.5987 3.0864 52.5802 0.5764 23.4315 4.0081 24.7197 18.4667 3.9739 548.2307 257.1976 40.2637 23.4019 45.9323 15.5956 65.1967 3.4211 3.0394 20.5886 2.9689 2.2322 2.6589 45.8675 1.6779 21.6062 16.4924 4.3520 495.9847 10.4344 369.9934 6.0505 21.0136 81.1520 31.6298 162.6715 452.5140 28.7206 7.1367 4.1750 12.1352 7.5613 1.1004 1.8236 6.9216 -0.17 0.06 -0.04 -0.20 0.02 -0.02 -0.13 0.02 -0.02 -0.09 -0.03 0.02 -0.07 -0.04 0.02 -0.14 -0.06 0.05 -0.06 -0.04 0.02 -0.19 0.03 0.04 -0.07 0.04 0.04 -0.14 0.09 -0.01 -0.50 0.05 -0.04 -0.10 0.03 0.08 -0.10 0.06 -0.02 -0.12 0.02 -0.09 -0.05 0.10 -0.02 -0.04 0.03 0.03 0.63 -0.09 0.08 0.17 -0.00 -0.02 0.16 -0.06 0.01 0.00 0.03 -0.07 -0.04 0.18 -0.26 0.06 -0.11 0.19 0.06 -0.07 0.24 0.12 -0.22 0.49 0.04 -0.19 -0.00 0.02 0.23 0.28 0.01 -0.03 -0.08 0.01 -0.09 0.03 0.04 -0.16 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