Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 1-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 31 31 171 (5D, 7F) def2SVP 27 27 CS[SG(C3H3),X(C6H6)] CS[SG(C3H3),X(C6H6)] RCAM-B3LYP def2SVP FTS # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq CAM-B3LYP/def2SVP 108.0963 1 1 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0558,-1.2941,.7574;.0558,-1.2941,-.7574;-1.3031,-.8017,0;-.0644,-2.2652,1.2154;-.0644,-2.2652,-1.2154;-2.1106,-1.5171,0;-1.5132,.5499,0;-2.5154,.9564,0;-.3878,1.4224,0;-.5716,2.488,0;.7681,.9894,.9248;1.3899,1.7849,1.3066;.7681,-.2753,1.4278;1.3337,-.515,2.3175;.7681,.9894,-.9248;1.3899,1.7849,-1.3066;.7681,-.2753,-1.4278;1.3337,-.515,-2.3175; /home/kwy/g16/g16 Output=/mnt/Data/PCQC/benchmark(3)/benchmark/Try/bench/CAM-B3LYP/TS2_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq CAM-B3LYP/de 1/5=1,6=20,8=10,10=4,11=1,18=20,19=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=1,71=2,74=-40,140=1/1,2,3 4//1 5/5=2,38=5/2 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=1,18=20,25=1/1,2,3,16 1/5=1,6=20,8=10,10=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=1,71=1,74=-40/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,6=20,8=10,11=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 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 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.5148 1.6318 1.0804 1.4124 1.6318 1.0804 1.4124 1.0789 1.3679 1.0815 1.424 1.0814 1.5423 1.5423 1.0794 1.3611 1.0811 1.0794 1.3611 1.0811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.0835 118.3389 112.0428 115.0001 120.2166 115.0835 118.3389 112.0428 115.0001 120.2166 115.0392 115.2211 115.0392 115.2211 122.7009 120.9164 118.9468 120.1367 117.9977 114.854 114.854 113.8298 113.8298 73.6847 115.9089 118.8455 123.6428 119.6594 119.6366 120.6744 115.9089 118.8455 123.6428 119.6594 119.6366 120.6744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 18 0.0 -152.1024 152.1024 0.0 -3.5399 148.0012 -145.5292 6.0119 37.7824 -140.2507 -32.9257 149.0411 -171.5843 10.3825 3.5399 -148.0012 145.5292 -6.0119 -37.7824 140.2507 32.9257 -149.0411 171.5843 -10.3825 -149.1319 30.8681 149.1319 -30.8681 0.0 180.0 180.0 -41.3624 41.3624 0.0 138.6376 -138.6376 -152.3718 13.7292 -12.0041 154.0968 97.3207 -96.5783 152.3718 -13.7292 12.0041 -154.0968 -97.3207 96.5783 23.3524 -158.6353 -171.6904 6.3219 -23.3524 158.6353 171.6904 -6.3219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 105 75 A' A" 99 72 A' A" 288 180 435.1524578997 12 2.25e+00 60 F Berny optimization. saddle point Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01472 0.00525 0.01179 0.01390 0.01404 0.01743 0.01927 0.01942 0.02143 0.02253 0.02401 0.02716 0.03029 0.03312 0.05401 0.05661 0.06241 0.06442 0.06862 0.10075 0.10210 0.10652 0.10853 0.10911 0.11219 0.12911 0.14313 0.14616 0.16654 0.18003 0.22078 0.23062 0.30244 0.32863 0.38271 0.38339 0.38608 0.38912 0.38923 0.38948 0.39079 0.39340 0.39392 0.39400 0.39522 0.43045 0.47944 0.55232 A24 D44 D38 D50 D54 1 -0.32690 0.29523 -0.29523 0.23101 -0.23101 D49 D53 D42 D48 D33 1 2 0.00030682 0.00000009 0.00000049 0.00000049 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 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 D53 D54 D55 D56 2.86016 3.06765 2.06215 2.68695 3.06765 2.06215 2.68695 2.05981 2.60238 2.06246 2.70562 2.06344 2.91073 2.91073 2.06024 2.58298 2.06123 2.06024 2.58298 2.06123 2.01127 2.06816 1.96068 2.01322 2.08934 2.01127 2.06816 1.96068 2.01322 2.08934 2.01617 2.01326 2.01617 2.01326 2.12781 2.11269 2.06913 2.10136 2.05233 2.00401 2.00401 1.98764 1.98764 1.30059 2.02898 2.07810 2.15107 2.08275 2.09075 2.10909 2.02898 2.07810 2.15107 2.08275 2.09075 2.10909 -0.00000 -2.64527 2.64527 -0.00000 -0.05515 2.57983 -2.53282 0.10216 0.66808 -2.43664 -0.56665 2.61181 -2.99243 0.18604 0.05515 -2.57983 2.53282 -0.10216 -0.66808 2.43664 0.56665 -2.61181 2.99243 -0.18604 -2.59958 0.54201 2.59958 -0.54201 -0.00000 3.14159 3.14159 -0.73023 0.73023 0.00000 2.41136 -2.41136 -2.65736 0.25353 -0.21883 2.69206 1.69551 -1.67679 2.65736 -0.25353 0.21883 -2.69206 -1.69551 1.67679 0.39259 -2.78627 -2.99675 0.10758 -0.39259 2.78627 2.99675 -0.10758 0.00005 0.00003 0.00024 0.00019 0.00003 0.00024 0.00019 0.00026 0.00021 0.00020 0.00014 0.00023 0.00004 0.00004 0.00024 0.00012 0.00019 0.00024 0.00012 0.00019 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00006 -0.00038 0.00049 0.00043 -0.00038 0.00049 0.00043 0.00050 0.00042 0.00044 0.00035 0.00047 -0.00009 -0.00009 0.00049 0.00026 0.00043 0.00049 0.00026 0.00043 0.00006 0.00007 0.00012 0.00014 -0.00021 0.00006 0.00007 0.00012 0.00014 -0.00021 0.00020 0.00005 0.00020 0.00005 -0.00033 0.00005 -0.00016 0.00011 -0.00017 -0.00001 -0.00001 0.00002 0.00002 0.00035 0.00014 0.00009 -0.00016 -0.00014 0.00006 0.00007 0.00014 0.00009 -0.00016 -0.00014 0.00006 0.00007 0.00000 0.00022 -0.00022 -0.00000 0.00016 -0.00008 0.00017 -0.00007 0.00021 0.00027 0.00019 0.00025 0.00005 0.00011 -0.00016 0.00008 -0.00017 0.00007 -0.00021 -0.00027 -0.00019 -0.00025 -0.00005 -0.00011 0.00008 0.00008 -0.00008 -0.00008 0.00000 0.00000 0.00000 -0.00020 0.00020 0.00000 -0.00020 0.00020 0.00005 0.00033 -0.00022 0.00006 -0.00007 0.00021 -0.00005 -0.00033 0.00022 -0.00006 0.00007 -0.00021 -0.00036 -0.00042 -0.00000 -0.00007 0.00036 0.00042 0.00000 0.00007 0.00040 0.00044 0.00013 -0.00017 0.00044 0.00013 -0.00017 0.00016 0.00007 0.00007 -0.00023 0.00011 0.00026 0.00026 0.00012 0.00013 0.00005 0.00012 0.00013 0.00005 -0.00001 -0.00016 0.00001 -0.00016 0.00020 -0.00001 -0.00016 0.00001 -0.00016 0.00020 -0.00022 -0.00001 -0.00022 -0.00001 0.00028 -0.00008 0.00013 -0.00006 0.00029 0.00016 0.00016 0.00004 0.00004 -0.00121 -0.00019 -0.00014 -0.00001 0.00004 0.00001 -0.00005 -0.00019 -0.00014 -0.00001 0.00004 0.00001 -0.00005 -0.00000 -0.00012 0.00012 0.00000 -0.00013 0.00003 -0.00027 -0.00011 -0.00060 -0.00071 -0.00048 -0.00060 -0.00054 -0.00065 0.00013 -0.00003 0.00027 0.00011 0.00060 0.00071 0.00048 0.00060 0.00054 0.00065 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00065 -0.00065 0.00000 0.00065 -0.00065 0.00031 -0.00123 0.00104 -0.00051 0.00063 -0.00092 -0.00031 0.00123 -0.00104 0.00051 -0.00063 0.00092 0.00121 0.00133 -0.00047 -0.00036 -0.00121 -0.00133 0.00047 0.00036 0.00034 0.00006 0.00061 0.00026 0.00006 0.00061 0.00026 0.00066 0.00048 0.00051 0.00012 0.00059 0.00017 0.00017 0.00061 0.00039 0.00048 0.00061 0.00039 0.00048 0.00005 -0.00009 0.00013 -0.00002 -0.00001 0.00005 -0.00009 0.00013 -0.00002 -0.00001 -0.00003 0.00004 -0.00003 0.00004 -0.00005 -0.00002 -0.00003 0.00005 0.00012 0.00015 0.00015 0.00006 0.00006 -0.00086 -0.00005 -0.00005 -0.00018 -0.00009 0.00007 0.00002 -0.00005 -0.00005 -0.00018 -0.00009 0.00007 0.00002 0.00000 0.00010 -0.00010 0.00000 0.00003 -0.00005 -0.00010 -0.00018 -0.00039 -0.00044 -0.00029 -0.00035 -0.00048 -0.00054 -0.00003 0.00005 0.00010 0.00018 0.00039 0.00044 0.00029 0.00035 0.00048 0.00054 0.00007 0.00007 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00045 -0.00045 0.00000 0.00045 -0.00045 0.00036 -0.00090 0.00082 -0.00045 0.00055 -0.00071 -0.00036 0.00090 -0.00082 0.00045 -0.00055 0.00071 0.00086 0.00091 -0.00048 -0.00043 -0.00086 -0.00091 0.00048 0.00043 2.86051 3.06771 2.06276 2.68721 3.06771 2.06276 2.68721 2.06048 2.60286 2.06297 2.70574 2.06403 2.91090 2.91090 2.06085 2.58337 2.06171 2.06085 2.58337 2.06171 2.01132 2.06806 1.96081 2.01320 2.08933 2.01132 2.06806 1.96081 2.01320 2.08933 2.01615 2.01330 2.01615 2.01330 2.12776 2.11267 2.06911 2.10141 2.05245 2.00416 2.00416 1.98770 1.98770 1.29972 2.02893 2.07805 2.15089 2.08266 2.09082 2.10911 2.02893 2.07805 2.15089 2.08266 2.09082 2.10911 0.00000 -2.64516 2.64516 -0.00000 -0.05513 2.57978 -2.53292 0.10198 0.66769 -2.43709 -0.56694 2.61147 -2.99291 0.18550 0.05513 -2.57978 2.53292 -0.10198 -0.66769 2.43709 0.56694 -2.61147 2.99291 -0.18550 -2.59951 0.54208 2.59951 -0.54208 0.00000 3.14159 3.14159 -0.72978 0.72978 0.00000 2.41181 -2.41181 -2.65700 0.25262 -0.21801 2.69162 1.69606 -1.67750 2.65700 -0.25262 0.21801 -2.69162 -1.69606 1.67750 0.39344 -2.78536 -2.99723 0.10715 -0.39344 2.78536 2.99723 -0.10715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000075 0.000914 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.179645e-07 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 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.5135 1.6233 1.0912 1.4219 1.6233 1.0912 1.4219 1.09 1.3771 1.0914 1.4318 1.0919 1.5403 1.5403 1.0902 1.3669 1.0908 1.0902 1.3669 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002 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 2 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.2373 118.4966 112.3385 115.349 119.7103 115.2373 118.4966 112.3385 115.349 119.7103 115.5182 115.3515 115.5182 115.3515 121.9143 121.0484 118.5527 120.3989 117.59 114.8216 114.8216 113.8835 113.8835 74.5181 116.2517 119.0664 123.2471 119.3327 119.7912 120.8417 116.2517 119.0664 123.2471 119.3327 119.7912 120.8417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 0.0 -151.5627 151.5627 0.0 -3.16 147.8134 -145.1202 5.8532 38.2783 -139.6093 -32.4665 149.6459 -171.4534 10.659 3.16 -147.8134 145.1202 -5.8532 -38.2783 139.6093 32.4665 -149.6459 171.4534 -10.659 -148.945 31.055 148.945 -31.055 0.0 180.0 180.0 -41.8391 41.8391 0.0 138.1609 -138.1609 -152.2557 14.526 -12.5379 154.2438 97.1453 -96.073 152.2557 -14.526 12.5379 -154.2438 -97.1453 96.073 22.4936 -159.6415 -171.701 6.1638 -22.4936 159.6415 171.701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0558,-1.2941,.7574;.0558,-1.2941,-.7574;-1.3031,-.8017,0;-.0644,-2.2652,1.2154;-.0644,-2.2652,-1.2154;-2.1106,-1.5172,0;-1.5132,.5499,0;-2.5154,.9564,0;-.3878,1.4224,0;-.5716,2.488,0;.7681,.9894,.9248;1.3899,1.7849,1.3066;.7681,-.2753,1.4278;1.3336,-.515,2.3175;.7681,.9894,-.9248;1.3899,1.7849,-1.3066;.7681,-.2753,-1.4278;1.3336,-.515,-2.3175; 0.000000 1.514766 0.000000 1.631753 1.631753 0.000000 1.080434 2.202156 2.270079 0.000000 2.202156 1.080434 2.270079 2.430840 0.000000 2.305799 2.305799 1.078856 2.494716 2.494716 0.000000 2.536894 2.536894 1.367859 3.391327 3.391327 2.151627 0.000000 3.499962 3.499962 2.135619 4.226525 4.226525 2.506463 1.081515 0.000000 2.854773 2.854773 2.405074 3.896186 3.896186 3.407179 1.424018 2.178063 0.000000 3.907910 3.907910 3.370080 4.932323 4.932323 4.290664 2.154752 2.474721 1.081373 0.000000 2.397900 2.924313 2.890179 3.372005 3.983272 3.927462 2.500551 3.411411 1.542307 2.212632 0.000000 3.400235 3.939544 3.955972 4.304282 4.987900 4.986374 3.414729 4.200587 2.235780 2.459472 1.079425 0.000000 1.412400 2.514066 2.570117 2.167532 3.411722 3.444960 2.814942 3.786439 2.501343 3.386615 1.361068 2.155353 0.000000 2.161917 3.419770 3.522112 2.496532 4.183254 4.270594 3.822219 4.727694 3.476701 4.244842 2.126670 2.512847 1.081127 0.000000 2.924313 2.397900 2.890179 3.983272 3.372005 3.927462 2.500551 3.411411 1.542307 2.212632 1.849582 2.449187 2.671007 3.618775 0.000000 3.939544 3.400235 3.955972 4.987900 4.304282 4.986374 3.414729 4.200587 2.235780 2.459472 2.449187 2.613216 3.479655 4.292628 1.079425 0.000000 2.514066 1.412400 2.570117 3.411722 2.167532 3.444960 2.814942 3.786439 2.501343 3.386615 2.671007 3.479655 2.855658 3.795367 1.361068 2.155353 0.000000 3.419770 2.161917 3.522112 4.183254 2.496532 4.270594 3.822219 4.727694 3.476701 4.244842 3.618775 4.292628 3.795367 4.635000 2.126670 2.512847 1.081127 0.000000 C9H9(1+) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0558,-1.2941,.7574;.0558,-1.2941,-.7574;-1.3031,-.8017,0;-.0644,-2.2652,1.2154;-.0644,-2.2652,-1.2154;-2.1106,-1.5172,0;-1.5132,.5499,0;-2.5154,.9564,0;-.3878,1.4224,0;-.5716,2.488,0;.7681,.9894,.9248;1.3899,1.7849,1.3066;.7681,-.2753,1.4278;1.3336,-.515,2.3175;.7681,.9894,-.9248;1.3899,1.7849,-1.3066;.7681,-.2753,-1.4278;1.3336,-.515,-2.3175; 2.6062310 2.2497358 2.1815609 -10.48439 -10.48303 -10.48286 -10.48185 -10.48183 -10.47837 -10.47581 -10.45109 -10.45103 -1.19781 -1.09803 -1.03610 -1.03583 -0.91923 -0.88975 -0.88291 -0.81534 -0.75912 -0.75238 -0.74459 -0.71862 -0.71789 -0.71166 -0.63374 -0.62796 -0.62465 -0.62025 -0.61893 -0.56279 -0.53403 -0.45523 -0.21011 -0.16928 -0.07549 -0.06952 -0.03403 -0.01472 -0.01225 -0.00259 0.00956 0.01898 0.05178 0.05220 0.06117 0.07354 0.09597 0.11109 0.12548 0.13393 0.13768 0.20662 0.23129 0.23872 0.26022 0.28779 0.29083 0.30461 0.33790 0.33820 0.37016 0.37486 0.40510 0.40598 0.40851 0.41548 0.42132 0.45945 0.46412 0.47273 0.48426 0.52122 0.52268 0.52455 0.52860 0.54114 0.54179 0.57160 0.58807 0.59438 0.59969 0.60646 0.61151 0.61823 0.64221 0.65091 0.65201 0.67181 0.67718 0.67763 0.71492 0.71528 0.83285 0.83980 0.91045 0.92428 1.02212 1.05269 1.15193 1.17330 1.20398 1.23601 1.28187 1.33437 1.33886 1.37711 1.40181 1.44481 1.47553 1.50532 1.51238 1.53014 1.55854 1.57586 1.58136 1.66194 1.66567 1.67887 1.68224 1.69890 1.70490 1.71015 1.72547 1.74370 1.77492 1.81310 1.83053 1.84269 1.85124 1.85865 1.86289 1.87827 1.88998 1.89320 1.90046 1.94529 1.96438 1.99063 2.03365 2.03405 2.07430 2.11033 2.12401 2.15084 2.15577 2.23633 2.27636 2.28166 2.33186 2.34678 2.35048 2.38638 2.45413 2.47229 2.50647 2.53998 2.57712 2.64174 2.65901 2.66739 2.68260 2.69708 2.72507 2.72993 2.76438 2.84216 2.85349 2.98878 2.99491 3.03855 3.32095 3.35394 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.031402 -0.031402 -0.127669 0.089713 0.089713 0.094431 0.238506 0.076523 0.003798 0.082990 -0.099406 0.090072 0.200010 0.066723 -0.099406 0.090072 0.200010 0.066723 1.00000 -0.3645 0.0754 0.0000 0.3722 -41.7534 -35.8257 -43.6547 2.1765 -0.0000 -0.0000 -1.3421 4.5855 -3.2434 2.1765 -0.0000 -0.0000 -13.8907 0.3763 -0.0000 -1.4581 4.6832 -0.0000 14.4377 -5.0716 0.0000 0.0000 -274.5873 -329.6977 -292.2253 -13.6613 -0.0000 -2.9339 -0.0000 -0.0000 -0.0000 -100.1027 -91.6973 -105.7942 0.0000 0.0000 -5.2222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0503,-1.2965,.7568;.0503,-1.2965,-.7568;-1.3003,-.8083,0;-.0662,-2.2767,1.222;-.0662,-2.2767,-1.222;-2.1231,-1.5232,0;-1.5173,.5516,0;-2.5294,.9601,0;-.3833,1.4256,0;-.5735,2.5009,0;.7646,.9954,.9325;1.3956,1.795,1.3213;.771,-.2757,1.4352;1.3484,-.5213,2.3273;.7646,.9954,-.9325;1.3956,1.795,-1.3213;.771,-.2757,-1.4352;1.3484,-.5213,-2.3273; 0.000000 1.513534 0.000000 1.623330 1.623330 0.000000 1.091243 2.211335 2.274332 0.000000 2.211335 1.091243 2.274332 2.444077 0.000000 2.312544 2.312544 1.090007 2.508393 2.508393 0.000000 2.538903 2.538903 1.377121 3.405688 3.405688 2.161402 0.000000 3.510029 3.510029 2.153605 4.247098 4.247098 2.516278 1.091409 0.000000 2.858505 2.858505 2.414784 3.911706 3.911706 3.423776 1.431751 2.196023 0.000000 3.922024 3.922024 3.388007 4.957435 4.957435 4.312068 2.165716 2.489878 1.091924 0.000000 2.407111 2.935472 2.895980 3.388361 4.004911 3.943578 2.504790 3.423700 1.540294 2.219621 0.000000 3.418512 3.960532 3.973728 4.327345 5.018416 5.013702 3.431745 4.224745 2.246475 2.474130 1.090232 0.000000 1.421873 2.523099 2.575523 2.179573 3.430129 3.462878 2.824962 3.805176 2.507282 3.402421 1.366856 2.165849 0.000000 2.180044 3.434763 3.537533 2.510816 4.204828 4.297831 3.844485 4.759044 3.493700 4.271286 2.141665 2.525850 1.090756 0.000000 2.935472 2.407111 2.895980 4.004911 3.388361 3.943578 2.504790 3.423700 1.540294 2.219621 1.865048 2.473275 2.687295 3.642516 0.000000 3.960532 3.418512 3.973728 5.018416 4.327345 5.013702 3.431745 4.224745 2.246475 2.474130 2.473275 2.642548 3.503686 4.322051 1.090232 0.000000 2.523099 1.421873 2.575523 3.430129 2.179573 3.462878 2.824962 3.805176 2.507282 3.402421 2.687295 3.503686 2.870304 3.814457 1.366856 2.165849 0.000000 3.434763 2.180044 3.537533 4.204828 2.510816 4.297831 3.844485 4.759044 3.493700 4.271286 3.642516 4.322051 3.814457 4.654675 2.141665 2.525850 1.090756 0.000000 C9H9(1+) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0446,-1.2972,.7568;.0446,-1.2972,-.7568;-1.3036,-.8022,0;-.0768,-2.2768,1.222;-.0768,-2.2768,-1.222;-2.1299,-1.513,0;-1.5139,.5588,0;-2.5239,.9723,0;-.3755,1.4271,0;-.5604,2.5033,0;.7703,.9912,.9325;1.4052,1.7877,1.3213;.7703,-.2799,1.4352;1.3465,-.5284,2.3273;.7703,.9912,-.9325;1.4052,1.7877,-1.3213;.7703,-.2799,-1.4352;1.3465,-.5284,-2.3273; 2.5906348 2.2376858 2.1619819 = 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. : IExCor=20419 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=324570508. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 36 vectors produced by pass 0 Test12= 1.11D-14 2.56D-09 XBig12= 8.70D-02 1.12D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.11D-14 2.56D-09 XBig12= 1.06D-02 3.26D-02. 36 vectors produced by pass 2 Test12= 1.11D-14 2.56D-09 XBig12= 3.92D-04 4.34D-03. 36 vectors produced by pass 3 Test12= 1.11D-14 2.56D-09 XBig12= 6.97D-06 3.61D-04. 36 vectors produced by pass 4 Test12= 1.11D-14 2.56D-09 XBig12= 7.11D-08 3.74D-05. 36 vectors produced by pass 5 Test12= 1.11D-14 2.56D-09 XBig12= 4.81D-10 3.37D-06. 34 vectors produced by pass 6 Test12= 1.11D-14 2.56D-09 XBig12= 2.59D-12 2.42D-07. 7 vectors produced by pass 7 Test12= 1.11D-14 2.56D-09 XBig12= 1.05D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 257 with 39 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 6 6 6 1 1 1 6 1 6 1 6 1 6 1 6 1 6 1 -0.003881138 0.003401599 -0.007055592 -0.003881138 0.003401599 0.007055592 0.010511485 -0.003728681 -0.000000000 -0.000513588 -0.006963499 0.003661450 -0.000513588 -0.006963499 -0.003661450 -0.006553702 -0.004960088 -0.000000000 -0.000243203 0.002649059 -0.000000000 -0.006853926 0.002677609 0.000000000 0.005809130 -0.004799797 -0.000000000 -0.001454875 0.007440643 0.000000000 -0.005047633 0.001701487 -0.007208963 0.004723922 0.005516687 0.003372397 0.000301264 -0.001753479 0.001286725 0.003809716 -0.001542168 0.005979457 -0.005047633 0.001701487 0.007208963 0.004723922 0.005516687 -0.003372397 0.000301264 -0.001753479 -0.001286725 0.003809716 -0.001542168 -0.005979457 0.010511485 0.004406331 13 -347.553935876 PT1268.200S Fri Mar 1 01:17:56 2024 1-A'. Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 9 11 13 15 17 C C C C C C C C C 0.058312 0.058312 -0.033238 0.315029 0.086788 -0.009334 0.266733 -0.009334 0.266733 1.00000 -10.48541 -10.48395 -10.48379 -10.48251 -10.48249 -10.48038 -10.47963 -10.45218 -10.45212 -1.19552 -1.09714 -1.03266 -1.03256 -0.91738 -0.88667 -0.87964 -0.81172 -0.75747 -0.75027 -0.74194 -0.71598 -0.71423 -0.70756 -0.63134 -0.62733 -0.62104 -0.61765 -0.61707 -0.56386 -0.53180 -0.45360 -0.21400 -0.16841 -0.07747 -0.07042 -0.03561 -0.01624 -0.01306 -0.00300 0.00963 0.01765 0.05004 0.05083 0.05912 0.07439 0.09375 0.11174 0.12349 0.13354 0.13443 0.20708 0.23006 0.23932 0.26132 0.28321 0.28925 0.30199 0.33624 0.33708 0.36955 0.37400 0.40436 0.40601 0.40875 0.41281 0.42072 0.45979 0.46168 0.46871 0.48029 0.51914 0.51978 0.52016 0.52824 0.53679 0.53696 0.56647 0.58430 0.58987 0.59753 0.60538 0.60889 0.61427 0.63741 0.65013 0.65022 0.66765 0.67557 0.67851 0.71171 0.71361 0.82865 0.83786 0.90912 0.92278 1.01829 1.05166 1.14687 1.16902 1.20263 1.23667 1.27523 1.32959 1.33788 1.37315 1.40321 1.44064 1.47500 1.50159 1.50929 1.52913 1.55465 1.57562 1.57615 1.65820 1.65946 1.67461 1.67573 1.69623 1.69968 1.70599 1.72318 1.73745 1.76966 1.80972 1.81988 1.82952 1.84401 1.85223 1.86052 1.87038 1.88155 1.89083 1.89347 1.93599 1.95460 1.98195 2.01904 2.01978 2.06379 2.09936 2.11473 2.14481 2.15066 2.22693 2.26836 2.27039 2.31963 2.33218 2.34283 2.37583 2.44244 2.46531 2.49340 2.53193 2.57226 2.62211 2.64434 2.65269 2.66005 2.68164 2.70248 2.71796 2.74624 2.82762 2.83927 2.96730 2.96908 3.01007 3.29401 3.33030 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.036745 -0.036745 -0.133863 0.095937 0.095937 0.100652 0.234867 0.084495 -0.002655 0.088733 -0.105386 0.096047 0.191253 0.072779 -0.105386 0.096047 0.191253 0.072779 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 106.655 2.158 122.093 -0.000 -0.000 107.312 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4235 0.0966 -0.0000 0.4344 -41.6197 -35.8124 -43.7130 2.1578 -0.0000 0.0000 -1.2380 4.5693 -3.3313 2.1578 -0.0000 0.0000 -14.3046 0.4229 -0.0000 -1.5079 4.8657 -0.0000 14.7307 -5.2430 -0.0000 -0.0000 -274.9459 -332.1725 -295.8316 -14.4181 -0.0000 -3.3429 -0.0000 -0.0000 0.0000 -100.4539 -91.9391 -106.5157 -0.0000 -0.0000 -5.4705 (A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A')|(A')|(A")|(A")|(A')|(A')|(A')|(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' -347.5539359 5.546E-9 1.083E-4 -0.9362948,3.4130249,-2.4767301,1.5827089,0.,0. CS [SG(C3H3),X(C6H6)] -0.1668167 0.0371812 0. -0.000029973 0.000065873 -0.000141563 -0.000029973 0.000065873 0.000141563 0.000152321 -0.000030165 0.000000000 -0.000026629 -0.000212779 0.000103219 -0.000026629 -0.000212779 -0.000103219 -0.000192442 -0.000169757 0.000000000 0.000055965 0.000063366 -0.000000000 -0.000185563 0.000074078 -0.000000000 0.000136667 -0.000129861 -0.000000000 -0.000038438 0.000223512 -0.000000000 -0.000119739 -0.000068993 -0.000087977 0.000131216 0.000173186 0.000093960 -0.000016989 0.000069504 -0.000009424 0.000097859 -0.000042378 0.000152620 -0.000119739 -0.000068993 0.000087977 0.000131216 0.000173186 -0.000093960 -0.000016989 0.000069504 0.000009424 0.000097859 -0.000042378 -0.000152620 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0503,-1.2965,.7568;.0503,-1.2965,-.7568;-1.3003,-.8083,0;-.0662,-2.2767,1.222;-.0662,-2.2767,-1.222;-2.1231,-1.5231,0;-1.5173,.5516,0;-2.5294,.9601,0;-.3833,1.4256,0;-.5735,2.5009,0;.7646,.9954,.9325;1.3956,1.795,1.3213;.771,-.2757,1.4352;1.3484,-.5213,2.3273;.7646,.9954,-.9325;1.3956,1.795,-1.3213;.771,-.2757,-1.4352;1.3484,-.5213,-2.3273; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 27 CS[SG(C3H3),X(C6H6)] RCAM-B3LYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RCAM-B3LYP/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0503,-1.2965,.7568;.0503,-1.2965,-.7568;-1.3003,-.8083,0;-.0662,-2.2767,1.222;-.0662,-2.2767,-1.222;-2.1231,-1.5232,0;-1.5173,.5516,0;-2.5294,.9601,0;-.3833,1.4256,0;-.5735,2.5009,0;.7646,.9954,.9325;1.3956,1.795,1.3213;.771,-.2757,1.4352;1.3484,-.5213,2.3273;.7646,.9954,-.9325;1.3956,1.795,-1.3213;.771,-.2757,-1.4352;1.3484,-.5213,-2.3273; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 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 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.5135 1.6233 1.0912 1.4219 1.6233 1.0912 1.4219 1.09 1.3771 1.0914 1.4318 1.0919 1.5403 1.5403 1.0902 1.3669 1.0908 1.0902 1.3669 1.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.2373 118.4966 112.3385 115.349 119.7103 115.2373 118.4966 112.3385 115.349 119.7103 115.5182 115.3515 115.5182 115.3515 121.9143 121.0484 118.5527 120.3989 117.59 114.8216 114.8216 113.8835 113.8835 74.5181 116.2517 119.0664 123.2471 119.3327 119.7912 120.8417 116.2517 119.0664 123.2471 119.3327 119.7912 120.8417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 18 0.0 -151.5627 151.5627 0.0 -3.16 147.8134 -145.1202 5.8532 38.2783 -139.6093 -32.4665 149.6459 -171.4534 10.659 3.16 -147.8134 145.1202 -5.8532 -38.2783 139.6093 32.4665 -149.6459 171.4534 -10.659 -148.945 31.055 148.945 -31.055 0.0 180.0 180.0 -41.8391 41.8391 0.0 138.1609 -138.1609 -152.2557 14.526 -12.5379 154.2438 97.1453 -96.073 152.2557 -14.526 12.5379 -154.2438 -97.1453 96.073 22.4936 -159.6415 -171.701 6.1638 -22.4936 159.6415 171.701 -6.1638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01690 0.00589 0.01172 0.01365 0.01377 0.01736 0.01885 0.01935 0.02106 0.02227 0.02392 0.02751 0.03046 0.03241 0.05470 0.05628 0.06204 0.06439 0.06853 0.10061 0.10216 0.10581 0.10743 0.10829 0.11119 0.12735 0.14482 0.14505 0.16585 0.17853 0.22034 0.23244 0.30020 0.31463 0.36274 0.36381 0.36639 0.36748 0.36847 0.36929 0.36980 0.37042 0.37096 0.37552 0.37602 0.41196 0.46396 0.53357 A24 D44 D38 D54 D50 1 -0.33311 0.29646 -0.29646 -0.23153 0.23153 D53 D49 D48 D42 D35 Angle between quadratic step and forces= 60.38 degrees. 1 2 0.00030342 0.00000008 0.00000009 0.00000005 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 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 D53 D54 D55 D56 2.86016 3.06765 2.06215 2.68695 3.06765 2.06215 2.68695 2.05981 2.60238 2.06246 2.70562 2.06344 2.91073 2.91073 2.06024 2.58298 2.06123 2.06024 2.58298 2.06123 2.01127 2.06816 1.96068 2.01322 2.08934 2.01127 2.06816 1.96068 2.01322 2.08934 2.01617 2.01326 2.01617 2.01326 2.12781 2.11269 2.06913 2.10136 2.05233 2.00401 2.00401 1.98764 1.98764 1.30059 2.02898 2.07810 2.15107 2.08275 2.09075 2.10909 2.02898 2.07810 2.15107 2.08275 2.09075 2.10909 0.00000 -2.64527 2.64527 0.00000 -0.05515 2.57983 -2.53282 0.10216 0.66808 -2.43664 -0.56665 2.61181 -2.99243 0.18604 0.05515 -2.57983 2.53282 -0.10216 -0.66808 2.43664 0.56665 -2.61181 2.99243 -0.18604 -2.59958 0.54201 2.59958 -0.54201 -0.00000 3.14159 3.14159 -0.73023 0.73023 -0.00000 2.41136 -2.41136 -2.65736 0.25353 -0.21883 2.69206 1.69551 -1.67679 2.65736 -0.25353 0.21883 -2.69206 -1.69551 1.67679 0.39259 -2.78627 -2.99675 0.10758 -0.39259 2.78627 2.99675 -0.10758 0.00005 0.00003 0.00024 0.00019 0.00003 0.00024 0.00019 0.00026 0.00021 0.00020 0.00014 0.00023 0.00004 0.00004 0.00024 0.00012 0.00019 0.00024 0.00012 0.00019 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00010 0.00064 0.00029 0.00010 0.00064 0.00029 0.00069 0.00048 0.00053 0.00015 0.00062 0.00014 0.00014 0.00064 0.00037 0.00050 0.00064 0.00037 0.00050 0.00006 -0.00007 0.00010 -0.00003 -0.00002 0.00006 -0.00007 0.00010 -0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00003 -0.00002 -0.00002 -0.00003 0.00005 0.00010 0.00013 0.00013 0.00005 0.00005 -0.00074 -0.00004 -0.00004 -0.00016 -0.00008 0.00006 0.00002 -0.00004 -0.00004 -0.00016 -0.00008 0.00006 0.00002 0.00000 0.00006 -0.00006 -0.00000 -0.00001 -0.00005 -0.00007 -0.00011 -0.00038 -0.00045 -0.00030 -0.00037 -0.00042 -0.00049 0.00001 0.00005 0.00007 0.00011 0.00038 0.00045 0.00030 0.00037 0.00042 0.00049 0.00005 0.00005 -0.00005 -0.00005 -0.00000 0.00000 0.00000 0.00038 -0.00038 0.00000 0.00038 -0.00038 0.00035 -0.00078 0.00073 -0.00040 0.00050 -0.00063 -0.00035 0.00078 -0.00073 0.00040 -0.00050 0.00063 0.00078 0.00085 -0.00042 -0.00035 -0.00078 -0.00085 0.00042 0.00035 0.00028 0.00010 0.00064 0.00029 0.00010 0.00064 0.00029 0.00069 0.00048 0.00053 0.00015 0.00062 0.00014 0.00014 0.00064 0.00037 0.00050 0.00064 0.00037 0.00050 0.00006 -0.00007 0.00010 -0.00003 -0.00002 0.00006 -0.00007 0.00010 -0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00003 -0.00002 -0.00002 -0.00003 0.00005 0.00010 0.00013 0.00013 0.00005 0.00005 -0.00074 -0.00004 -0.00004 -0.00016 -0.00008 0.00006 0.00002 -0.00004 -0.00004 -0.00016 -0.00008 0.00006 0.00002 0.00000 0.00006 -0.00006 0.00000 -0.00001 -0.00005 -0.00007 -0.00011 -0.00038 -0.00045 -0.00030 -0.00037 -0.00042 -0.00049 0.00001 0.00005 0.00007 0.00011 0.00038 0.00045 0.00030 0.00037 0.00042 0.00049 0.00005 0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00038 -0.00038 0.00000 0.00038 -0.00038 0.00035 -0.00078 0.00073 -0.00040 0.00050 -0.00062 -0.00035 0.00078 -0.00073 0.00040 -0.00050 0.00062 0.00078 0.00085 -0.00042 -0.00035 -0.00078 -0.00085 0.00042 0.00035 2.86044 3.06775 2.06279 2.68724 3.06775 2.06279 2.68724 2.06051 2.60286 2.06299 2.70577 2.06405 2.91087 2.91087 2.06088 2.58335 2.06173 2.06088 2.58335 2.06173 2.01133 2.06809 1.96078 2.01319 2.08932 2.01133 2.06809 1.96078 2.01319 2.08932 2.01615 2.01329 2.01615 2.01329 2.12778 2.11267 2.06911 2.10141 2.05243 2.00415 2.00415 1.98769 1.98769 1.29985 2.02893 2.07806 2.15090 2.08266 2.09081 2.10911 2.02893 2.07806 2.15090 2.08266 2.09081 2.10911 0.00000 -2.64521 2.64521 0.00000 -0.05516 2.57978 -2.53289 0.10204 0.66771 -2.43709 -0.56695 2.61144 -2.99284 0.18555 0.05516 -2.57978 2.53289 -0.10204 -0.66771 2.43709 0.56695 -2.61144 2.99284 -0.18555 -2.59953 0.54206 2.59953 -0.54206 0.00000 3.14159 3.14159 -0.72985 0.72985 0.00000 2.41174 -2.41174 -2.65702 0.25274 -0.21809 2.69167 1.69601 -1.67742 2.65702 -0.25274 0.21809 -2.69167 -1.69601 1.67742 0.39336 -2.78542 -2.99717 0.10723 -0.39336 2.78542 2.99717 -0.10723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000075 0.000980 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.547674e-07 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 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.5135 1.6233 1.0912 1.4219 1.6233 1.0912 1.4219 1.09 1.3771 1.0914 1.4318 1.0919 1.5403 1.5403 1.0902 1.3669 1.0908 1.0902 1.3669 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002 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 2 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.2373 118.4966 112.3385 115.349 119.7103 115.2373 118.4966 112.3385 115.349 119.7103 115.5182 115.3515 115.5182 115.3515 121.9143 121.0484 118.5527 120.3989 117.59 114.8216 114.8216 113.8835 113.8835 74.5181 116.2517 119.0664 123.2471 119.3327 119.7912 120.8417 116.2517 119.0664 123.2471 119.3327 119.7912 120.8417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 0.0 -151.5627 151.5627 0.0 -3.16 147.8134 -145.1202 5.8532 38.2783 -139.6093 -32.4665 149.6459 -171.4534 10.659 3.16 -147.8134 145.1202 -5.8532 -38.2783 139.6093 32.4665 -149.6459 171.4534 -10.659 -148.945 31.055 148.945 -31.055 0.0 180.0 180.0 -41.8391 41.8391 0.0 138.1609 -138.1609 -152.2557 14.526 -12.5379 154.2438 97.1453 -96.073 152.2557 -14.526 12.5379 -154.2438 -97.1453 96.073 22.4936 -159.6415 -171.701 6.1638 -22.4936 159.6415 171.701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 105 75 A' A" 99 72 A' A" 171 288 180 31 31 433.5768215611 18 18 12 2.25e+00 60 F 0.000000 1.513534 0.000000 1.623330 1.623330 0.000000 1.091243 2.211335 2.274332 0.000000 2.211335 1.091243 2.274332 2.444077 0.000000 2.312544 2.312544 1.090007 2.508393 2.508393 0.000000 2.538903 2.538903 1.377121 3.405688 3.405688 2.161402 0.000000 3.510029 3.510029 2.153605 4.247098 4.247098 2.516278 1.091409 0.000000 2.858505 2.858505 2.414784 3.911706 3.911706 3.423776 1.431751 2.196023 0.000000 3.922024 3.922024 3.388007 4.957435 4.957435 4.312068 2.165716 2.489878 1.091924 0.000000 2.407111 2.935472 2.895980 3.388361 4.004911 3.943578 2.504790 3.423700 1.540294 2.219621 0.000000 3.418512 3.960532 3.973728 4.327345 5.018416 5.013702 3.431745 4.224745 2.246475 2.474130 1.090232 0.000000 1.421873 2.523099 2.575523 2.179573 3.430129 3.462878 2.824962 3.805176 2.507282 3.402421 1.366856 2.165849 0.000000 2.180044 3.434763 3.537533 2.510816 4.204828 4.297831 3.844485 4.759044 3.493700 4.271286 2.141665 2.525850 1.090756 0.000000 2.935472 2.407111 2.895980 4.004911 3.388361 3.943578 2.504790 3.423700 1.540294 2.219621 1.865048 2.473275 2.687295 3.642516 0.000000 3.960532 3.418512 3.973728 5.018416 4.327345 5.013702 3.431745 4.224745 2.246475 2.474130 2.473275 2.642548 3.503686 4.322051 1.090232 0.000000 2.523099 1.421873 2.575523 3.430129 2.179573 3.462878 2.824962 3.805176 2.507282 3.402421 2.687295 3.503686 2.870304 3.814457 1.366856 2.165849 0.000000 3.434763 2.180044 3.537533 4.204828 2.510816 4.297831 3.844485 4.759044 3.493700 4.271286 3.642516 4.322051 3.814457 4.654675 2.141665 2.525850 1.090756 0.000000 C9H9(1+) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0446,-1.2972,.7568;.0446,-1.2972,-.7568;-1.3036,-.8022,0;-.0768,-2.2768,1.222;-.0768,-2.2768,-1.222;-2.1299,-1.513,0;-1.5139,.5588,0;-2.5239,.9723,0;-.3755,1.4271,0;-.5604,2.5033,0;.7703,.9912,.9325;1.4052,1.7877,1.3213;.7703,-.2799,1.4352;1.3465,-.5284,2.3273;.7703,.9912,-.9325;1.4052,1.7877,-1.3213;.7703,-.2799,-1.4352;1.3465,-.5284,-2.3273; 2.5906348 2.2376858 2.1619819 (A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') 1 -347.553935876 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 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 symmetry-blocked form, NReq=324570508. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 1.11D-14 2.56D-09 XBig12= 6.06D+01 5.19D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.11D-14 2.56D-09 XBig12= 1.24D+01 7.43D-01. 39 vectors produced by pass 2 Test12= 1.11D-14 2.56D-09 XBig12= 3.87D-01 1.44D-01. 39 vectors produced by pass 3 Test12= 1.11D-14 2.56D-09 XBig12= 5.95D-03 1.30D-02. 39 vectors produced by pass 4 Test12= 1.11D-14 2.56D-09 XBig12= 6.22D-05 1.06D-03. 39 vectors produced by pass 5 Test12= 1.11D-14 2.56D-09 XBig12= 3.75D-07 7.93D-05. 33 vectors produced by pass 6 Test12= 1.11D-14 2.56D-09 XBig12= 1.62D-09 4.54D-06. 5 vectors produced by pass 7 Test12= 1.11D-14 2.56D-09 XBig12= 5.13D-12 2.35D-07. 3 vectors produced by pass 8 Test12= 1.11D-14 2.56D-09 XBig12= 1.77D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 275 with 39 vectors. Isotropic polarizability for W= 0.000000 81.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT860.400S Fri Mar 1 01:18:14 2024 -10.48541 -10.48395 -10.48379 -10.48251 -10.48249 -10.48038 -10.47963 -10.45218 -10.45212 -1.19552 -1.09714 -1.03266 -1.03256 -0.91738 -0.88667 -0.87964 -0.81172 -0.75747 -0.75027 -0.74194 -0.71598 -0.71423 -0.70756 -0.63134 -0.62733 -0.62104 -0.61765 -0.61707 -0.56386 -0.53180 -0.45360 -0.21400 -0.16841 -0.07747 -0.07042 -0.03561 -0.01624 -0.01306 -0.00300 0.00963 0.01765 0.05004 0.05083 0.05912 0.07439 0.09375 0.11174 0.12349 0.13354 0.13443 0.20708 0.23006 0.23932 0.26132 0.28321 0.28925 0.30199 0.33624 0.33708 0.36955 0.37400 0.40436 0.40601 0.40875 0.41281 0.42072 0.45979 0.46168 0.46871 0.48029 0.51914 0.51978 0.52016 0.52824 0.53679 0.53696 0.56647 0.58430 0.58987 0.59753 0.60538 0.60889 0.61427 0.63741 0.65013 0.65022 0.66765 0.67557 0.67851 0.71171 0.71361 0.82865 0.83786 0.90912 0.92278 1.01829 1.05166 1.14687 1.16902 1.20263 1.23667 1.27523 1.32959 1.33788 1.37315 1.40321 1.44064 1.47500 1.50159 1.50929 1.52913 1.55465 1.57562 1.57615 1.65820 1.65946 1.67461 1.67573 1.69623 1.69968 1.70599 1.72318 1.73745 1.76966 1.80972 1.81988 1.82952 1.84401 1.85223 1.86052 1.87038 1.88155 1.89083 1.89347 1.93599 1.95460 1.98195 2.01904 2.01978 2.06379 2.09936 2.11473 2.14481 2.15066 2.22693 2.26836 2.27039 2.31963 2.33218 2.34283 2.37583 2.44244 2.46531 2.49340 2.53193 2.57226 2.62211 2.64434 2.65269 2.66005 2.68164 2.70248 2.71796 2.74624 2.82762 2.83927 2.96730 2.96908 3.01007 3.29401 3.33030 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.036745 -0.036745 -0.133863 0.095937 0.095937 0.100653 0.234867 0.084495 -0.002655 0.088733 -0.105386 0.096047 0.191253 0.072779 -0.105386 0.096047 0.191253 0.072779 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 9 11 13 15 17 C C C C C C C C C 0.059192 0.059192 -0.033211 0.319361 0.086079 -0.009340 0.264033 -0.009340 0.264033 1.00000 78.825 2.693 87.667 0.000 -0.000 77.427 108.168 2.026 123.653 0.000 0.000 108.348 -339.4241 -14.3563 -14.1539 -10.9445 -0.0010 -0.0007 -0.0006 284.6585 409.9299 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 A'|A"|A"|A"|A'|A"|A'|A'|A"|A'|A"|A'|A"|A"|A'|A'|A'|A"|A'|A"|A'|A"|A'|A"|A"|A"|A'|A"|A'|A'|A'|A"|A'|A'|A'|A"|A'|A'|A"|A'|A"|A'|A'|A"|A'|A'|A"|A' -339.4241 284.6585 409.9299 480.3921 488.4325 506.2036 529.2850 600.1624 633.6015 674.6383 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