Orca 5.0.4 RELEASE 1 2 3 4 5 6 20s14p4d2f1g 20s14p4d2f1g 15s8p3d2f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 9s6p4d2f1g 9s6p4d2f1g 7s4p3d2f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 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 S S Cl N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H H O H H 1 1 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 3 3 5 3 5 5 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 4 6 6 411.7818999999999 AuxInfo=1/0/N:10,14,9,13,12,11,8,25,15,23,17,26,16,22,20,3,4,5,21,19,24,18,6,7,40,1,2,28/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,24.1,25.3,28.2/rA:42nSSClNNOO1CC3C3C3C3C3C3C3C3C3NN2C3N2C3C3N2C3C3HH2HHHHHHHHHHHO3HH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s1;s2;s4;s4;s5;s5;;;s8;s9;s10;s13;s14;s28s33s34;s6;s18;/rC:4.5915,-3.1198,-2.2727;-5.1968,-.3376,-1.5837;1.9773,5.5549,2.69;1.4272,.7086,-2.1151;-1.3421,-2.2288,.913;1.7491,-2.2271,1.6249;-.9058,2.0445,-1.1962;.4181,.0587,.6277;2.4734,3.2182,1.3753;2.1097,1.9638,.8857;1.5323,3.9654,2.0661;.8227,1.4643,1.07;.2449,3.4864,2.2865;-.0964,2.237,1.7873;-.9647,-.0265,-.0065;-1.4906,1.0064,-.8213;-1.7664,-1.1559,.216;-2.8192,.8229,-1.2475;-3.0482,-1.2664,-.2596;-3.5593,-.2746,-.9699;2.8581,-1.0806,-2.1111;3.3493,-2.124,-1.465;1.9122,-.3546,-1.4564;3.0323,-2.5548,-.2431;1.4821,-.6973,-.1497;2.103,-1.8204,.3826;4.6275,-2.3961,-3.4051;-5.3842,-1.8297,-.926;1.7698,.8886,-3.0459;.6979,1.3089,-1.7299;-.417,-2.2911,1.3085;-1.9802,-2.9889,1.0863;-5.0471,-3.5894,-.8894;-4.1568,-2.4919,-.1181;.3266,-.4679,1.5858;3.4774,3.5993,1.2194;2.8541,1.3761,.3568;-.4777,4.0776,2.8398;-1.1018,1.8579,1.9549;-5.1136,-2.8398,-.2749;2.2452,-3.0359,1.8312;-3.2139,1.5594,-1.8209; Method DFT(GTOs) Functional kind Exchange-Correlation Functional name wB97M-V exchange-correlation functional Functional family Hybrid MGGA Functional refs [ 0] N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Fraction of HF Exchange (short range) 0.1500 Fraction of HF Exchange (long range) 1.0000 Range separation parameter mu 0.3000 Functional external parameters 0 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.850000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 NL short-range parameter 6.000000 NL long-range parameter 0.010000 RI-approximation to the Coulomb term is turned on functions 8463 RIJ-COSX (HFX calculated with COS-X)) on IntName 3a-to-3aIII__O2_S2_TS HFTyp RHF Charge 0 Mult 1 NEL 220 Dim 2028 ENuc 2963.8603727006 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 4.911e-06 Time for diagonalization 0.473 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.367 sec Total time needed 0.852 sec 0 1 wB97M-V def2-QZVP AutoAux Defgrid3 VeryTightSCF CPCM(water) pal nproc 22 end %maxcore 10000 411.7818999999999 AuxInfo=1/0/N:10,14,9,13,12,11,8,25,15,23,17,26,16,22,20,3,4,5,21,19,24,18,6,7,40,1,2,28/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,24.1,25.3,28.2/rA:42nSSClNNOO1CC3C3C3C3C3C3C3C3C3NN2C3N2C3C3N2C3C3HH2HHHHHHHHHHHO3HH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s1;s2;s4;s4;s5;s5;;;s8;s9;s10;s13;s14;s28s33s34;s6;s18;/rC:4.5915,-3.1198,-2.2727;-5.1968,-.3376,-1.5837;1.9773,5.5549,2.69;1.4272,.7086,-2.1151;-1.3421,-2.2288,.913;1.7491,-2.2271,1.6249;-.9058,2.0445,-1.1962;.4181,.0587,.6277;2.4734,3.2182,1.3753;2.1097,1.9638,.8857;1.5323,3.9654,2.0661;.8227,1.4643,1.07;.2449,3.4864,2.2865;-.0964,2.237,1.7873;-.9647,-.0265,-.0065;-1.4906,1.0064,-.8213;-1.7664,-1.1559,.216;-2.8192,.8229,-1.2475;-3.0482,-1.2664,-.2596;-3.5593,-.2746,-.9699;2.8581,-1.0806,-2.1111;3.3493,-2.124,-1.465;1.9122,-.3546,-1.4564;3.0323,-2.5548,-.2431;1.4821,-.6973,-.1497;2.103,-1.8204,.3826;4.6275,-2.3961,-3.4051;-5.3842,-1.8297,-.926;1.7698,.8886,-3.0459;.6979,1.3089,-1.7299;-.417,-2.2911,1.3085;-1.9802,-2.9889,1.0863;-5.0471,-3.5894,-.8894;-4.1568,-2.4919,-.1181;.3266,-.4679,1.5858;3.4774,3.5993,1.2194;2.8541,1.3761,.3568;-.4777,4.0776,2.8398;-1.1018,1.8579,1.9549;-5.1136,-2.8398,-.2749;2.2452,-3.0359,1.8312;-3.2139,1.5594,-1.8209; Epsilon 80.4000 Refrac 1.3300 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S Cl N O C H 2.1600 2.1000 1.8600 1.8240 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 2148 GEPOL Volume 2930.3341 GEPOL Surface-area 1451.6507 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2391.67532699 2963.86037270 -5355.53569969 -9180.14465552 3824.60895583 -0.04829497 -4777.98718394 2386.31185695 2.00224760 110.000019690127 110.000019690127 220.000039380254 -170.577983782481 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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