Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.4796,-1.4657,1.4706;-2.4135,-.107,.1309;-1.1036,.8526,.1153;-2.4019,-.583,-1.3907;-3.559,.9769,.2883;5.1232,.4647,-.2623;4.5902,-1.5908,-.1145;4.2999,-.4144,-.142;2.4939,1.2387,.3196;.203,.473,.0534;2.9009,-.0538,-.0426;1.1238,1.4627,.364;.626,-.8025,-.2974;1.9812,-1.0539,-.3344;3.3952,2.3796,.6854;-3.246,-1.6521,-1.8391;-3.6761,2.1182,-.5818;.7608,2.4412,.6514;-.0587,-1.5992,-.5488;2.3135,-2.0428,-.6137;4.1423,2.0987,1.4258;3.9231,2.7716,-.1831;2.801,3.1896,1.1035;-4.2988,-1.4098,-1.6966;-3.0093,-2.5781,-1.3165;-3.048,-1.7756,-2.9001;-4.6926,2.4854,-.4729;-3.5049,1.8535,-1.6243;-2.9772,2.8963,-.2801; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 969 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 717 ENuc 1529.6082491170 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 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 off 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.649e-06 Time for diagonalization 0.296 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.197 sec Total time needed 0.498 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.4796,-1.4657,1.4706;-2.4135,-.107,.1309;-1.1036,.8526,.1153;-2.4019,-.583,-1.3907;-3.559,.9769,.2883;5.1232,.4647,-.2623;4.5902,-1.5908,-.1145;4.2999,-.4144,-.142;2.4939,1.2387,.3196;.203,.473,.0534;2.9009,-.0538,-.0426;1.1238,1.4627,.364;.626,-.8025,-.2974;1.9812,-1.0539,-.3344;3.3952,2.3796,.6854;-3.246,-1.6521,-1.8391;-3.6761,2.1182,-.5818;.7608,2.4412,.6514;-.0587,-1.5992,-.5488;2.3135,-2.0428,-.6136;4.1423,2.0987,1.4258;3.9231,2.7716,-.1831;2.801,3.1896,1.1035;-4.2988,-1.4098,-1.6966;-3.0093,-2.5781,-1.3165;-3.048,-1.7756,-2.9001;-4.6926,2.4854,-.4729;-3.5049,1.8535,-1.6243;-2.9772,2.8963,-.2801; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.4796,-1.4657,1.4706;-2.4135,-.107,.1309;-1.1036,.8526,.1153;-2.4019,-.583,-1.3907;-3.559,.9769,.2883;5.1232,.4647,-.2623;4.5902,-1.5908,-.1145;4.2999,-.4144,-.142;2.4939,1.2387,.3196;.203,.473,.0534;2.9009,-.0538,-.0426;1.1238,1.4627,.364;.626,-.8025,-.2974;1.9812,-1.0539,-.3344;3.3952,2.3796,.6854;-3.246,-1.6521,-1.8391;-3.6761,2.1182,-.5818;.7608,2.4412,.6514;-.0587,-1.5992,-.5488;2.3135,-2.0428,-.6137;4.1423,2.0987,1.4258;3.9231,2.7716,-.1831;2.801,3.1896,1.1035;-4.2988,-1.4098,-1.6966;-3.0093,-2.5781,-1.3165;-3.048,-1.7756,-2.9001;-4.6926,2.4854,-.4729;-3.5049,1.8535,-1.6243;-2.9772,2.8963,-.2801; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1740 GEPOL Volume 1783.6464 GEPOL Surface-area 1015.6878 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1520.71077356 1529.60824912 -3050.31902268 -5129.50993895 2079.19091627 -0.03014490 -3036.82567882 1516.11490526 2.00303135 72.000040793940 72.000040793940 144.000081587880 -108.020465026167 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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104.3043 105.1645 105.4960 105.9381 105.9818 106.0934 106.3853 106.6326 106.8890 107.0138 107.1823 107.7766 108.0325 108.2039 108.8661 109.2520 109.6357 109.7289 110.5894 110.7325 111.2771 111.5362 111.7370 112.0239 112.0978 112.6320 112.7063 112.8034 113.0123 113.2084 113.7848 114.0343 114.1704 114.1976 114.4073 115.0916 115.5451 115.9591 116.2662 116.5614 116.7191 116.9017 117.0852 117.2554 117.3835 117.7626 118.0995 118.2526 118.4189 119.0079 119.3529 119.4457 119.5694 119.7551 120.6364 122.0170 122.2636 123.0592 123.8741 124.3919 124.6784 125.0381 125.6592 125.8714 126.0052 126.2457 126.5957 127.0837 127.1173 127.5353 127.9772 128.3493 129.0529 130.2099 131.0119 131.1518 131.2642 131.8627 132.2803 132.4092 132.4987 132.9378 133.2984 133.8608 134.5330 134.7791 135.6687 136.4058 136.5457 137.0054 137.0615 137.4217 137.5129 138.2386 138.5575 138.7498 139.4135 139.8073 140.0640 140.2247 141.0112 141.0800 141.1250 141.5986 142.2304 142.4248 142.6138 142.7919 143.1087 143.2202 143.5088 143.8632 144.4417 144.9380 145.8339 146.0116 146.1429 146.4045 146.5783 146.8467 147.0784 147.2593 147.3365 147.4859 147.6834 147.9632 148.3695 149.0555 149.3596 149.6959 150.1605 150.7576 150.8979 151.5261 151.7322 152.1871 152.7018 153.1481 153.2966 153.9936 154.4236 154.7372 154.9898 155.4667 155.6375 156.3064 156.5362 156.5897 156.8963 158.4617 158.8705 160.1347 161.0940 161.6471 162.4106 162.6512 163.5763 163.9757 165.4943 166.4015 167.0210 167.3689 168.4971 169.7446 171.0385 172.3059 173.1936 174.8564 176.1726 176.4032 177.0745 177.5298 178.2517 179.5761 179.9935 180.9534 181.3479 182.8049 184.8290 185.0858 186.0288 186.3835 186.8686 187.4961 188.1719 188.6027 189.2907 189.3181 189.9685 190.3038 191.3860 191.7168 191.8631 191.9047 196.4987 196.9358 197.5507 198.1643 200.1536 201.2449 202.1230 204.0205 205.4978 205.5830 206.1968 216.6456 228.9255 232.3532 246.3117 246.9759 259.7437 445.1103 523.6887 618.5331 630.9230 632.7648 633.7949 637.3896 642.0466 642.5360 648.3355 655.9668 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