Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 29 30 S O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 2 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.3007,1.2178,-.1698;-1.1364,-1.0534,1.1545;.8149,-.3269,.2527;1.5645,.6861,-.4715;1.5765,-1.4601,.7646;2.0749,1.8132,.4177;1.8613,-2.5199,-.2935;-.5012,-.2379,.5098;2.8619,2.8394,-.3809;.615,-3.1304,-.9144;-3.0282,.8668,.253;-3.6946,-.1229,-.681;.9623,1.0848,-1.2913;2.4085,.1873,-.9517;1.0396,-1.9014,1.6023;2.518,-1.0765,1.1641;1.2317,2.2979,.9154;2.7042,1.3925,1.2067;2.4949,-2.0982,-1.0792;2.4577,-3.3015,.1846;3.2285,3.6413,.2605;3.7278,2.3881,-.8694;2.2453,3.2959,-1.1576;.0282,-2.3895,-1.4598;.8835,-3.9127,-1.6255;-.0328,-3.5804,-.1605;-3.0808,.5463,1.2924;-3.5191,1.8393,.1954;-3.2058,-1.0957,-.656;-4.7358,-.2669,-.3861;-3.6869,.2361,-1.71; 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 799 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 649 ENuc 876.1202330165 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 7.717e-05 Time for diagonalization 0.149 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.076 sec Total time needed 0.228 sec 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.3007,1.2177,-.1698;-1.1364,-1.0534,1.1545;.8149,-.3269,.2527;1.5645,.6861,-.4715;1.5765,-1.4601,.7646;2.0749,1.8132,.4177;1.8613,-2.5199,-.2935;-.5012,-.2379,.5098;2.8619,2.8394,-.3809;.615,-3.1304,-.9144;-3.0282,.8668,.253;-3.6946,-.1229,-.681;.9623,1.0848,-1.2913;2.4085,.1873,-.9517;1.0396,-1.9014,1.6023;2.518,-1.0765,1.1641;1.2317,2.2979,.9154;2.7042,1.3925,1.2067;2.4949,-2.0982,-1.0792;2.4577,-3.3015,.1846;3.2285,3.6413,.2605;3.7278,2.3881,-.8694;2.2453,3.2959,-1.1576;.0282,-2.3895,-1.4598;.8835,-3.9127,-1.6255;-.0328,-3.5804,-.1605;-3.0808,.5463,1.2924;-3.5191,1.8393,.1954;-3.2058,-1.0957,-.656;-4.7358,-.2669,-.3861;-3.6869,.2361,-1.71; 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 "1-OCTANOL" 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.3007,1.2178,-.1698;-1.1364,-1.0534,1.1545;.8149,-.3269,.2527;1.5645,.6861,-.4715;1.5765,-1.4601,.7646;2.0749,1.8132,.4177;1.8613,-2.5199,-.2935;-.5012,-.2379,.5098;2.8619,2.8394,-.3809;.615,-3.1304,-.9144;-3.0282,.8668,.253;-3.6946,-.1229,-.681;.9623,1.0848,-1.2913;2.4085,.1873,-.9517;1.0396,-1.9014,1.6023;2.518,-1.0765,1.1641;1.2317,2.2979,.9154;2.7042,1.3925,1.2067;2.4949,-2.0982,-1.0792;2.4577,-3.3015,.1846;3.2285,3.6413,.2605;3.7278,2.3881,-.8694;2.2453,3.2959,-1.1576;.0282,-2.3895,-1.4598;.8835,-3.9127,-1.6255;-.0328,-3.5804,-.1605;-3.0808,.5463,1.2924;-3.5191,1.8393,.1954;-3.2058,-1.0957,-.656;-4.7358,-.2669,-.3861;-3.6869,.2361,-1.71; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1810 GEPOL Volume 1519.0696 GEPOL Surface-area 882.5252 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -882.67656803 876.12023302 -1758.79680105 -2946.34930425 1187.55250320 -0.01580358 -1762.32743696 879.65086892 2.00343966 51.999995165021 51.999995165021 103.999990330042 -67.801056546059 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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36.8762 37.0791 37.2361 37.3768 37.6937 38.3336 38.8117 39.3704 39.5905 39.8590 39.9145 40.2162 40.4104 40.8337 40.9915 41.1752 41.5058 41.5501 41.6304 41.8055 41.9405 42.1332 42.1904 42.2721 42.5768 42.7863 42.9691 43.0839 43.1192 43.3587 43.4636 43.7924 43.9257 44.0921 44.3096 44.5996 44.7407 44.9269 45.5909 45.7554 45.8557 46.1048 46.3076 46.5563 46.5925 46.7903 46.9971 47.2218 47.5018 47.7844 48.0113 48.5755 48.6365 48.7690 49.2212 49.4091 49.9438 50.5937 50.6581 50.8355 51.2879 51.8228 52.8849 53.0194 53.4531 53.7747 54.0595 54.7669 55.0221 55.5574 56.0294 56.4377 57.4654 58.2185 58.2428 58.7074 58.9159 59.0949 59.2564 59.5218 59.9266 60.3525 60.9200 60.9773 61.4746 61.7604 62.4723 62.7130 63.4263 63.7452 64.8889 65.2785 65.8419 66.3191 67.0463 68.0504 68.4465 68.9436 69.5739 69.8542 70.0833 70.4628 71.1208 71.2884 71.5852 71.8856 72.0944 72.2681 72.5149 72.5437 72.9025 73.0096 73.4766 73.7180 74.1480 74.3384 74.5205 74.7277 74.8183 75.0971 75.5726 75.8844 76.6647 77.0158 77.6303 77.8419 78.3915 78.9862 79.3821 79.4654 79.9216 80.1230 80.4499 80.6100 80.7985 81.1171 81.2607 81.3716 81.5375 81.6602 82.1260 82.4087 82.5015 82.8233 83.1979 83.6069 83.8837 84.3264 84.9707 85.0972 85.2798 85.5399 85.6269 85.8566 85.9322 86.1502 86.5141 86.7803 87.0669 87.1880 87.2059 87.4239 87.4672 87.7993 88.0528 88.1950 88.3838 88.5442 88.7838 88.8303 88.9669 89.2185 89.3453 89.4808 89.5841 89.8679 90.2412 90.4096 90.8363 90.9685 91.1042 91.2265 91.7410 91.8547 92.2008 92.3370 92.9530 92.9798 93.1071 93.5690 94.0789 94.5114 94.6698 95.1224 95.4472 95.4889 96.1419 96.4919 96.6796 97.0301 97.1482 97.5817 97.8475 98.1898 98.2921 98.7406 99.0838 99.3342 99.4097 99.6763 100.2299 100.4437 100.7321 100.8802 101.0643 101.2869 101.5678 101.7699 101.9483 102.2293 102.4475 102.5682 102.6732 102.7239 103.2144 103.4759 103.6516 103.9961 104.2181 104.7229 105.0798 105.5341 105.8729 106.2043 106.6677 106.9007 107.1947 107.4697 107.5872 107.8173 107.9511 108.1467 108.6613 108.8246 109.0228 109.1656 109.4121 109.5924 109.7393 110.3120 110.5437 110.6693 110.7964 111.1647 111.3642 111.5033 111.6444 111.9280 112.5252 112.8150 112.8832 113.2062 113.4162 113.5612 113.6541 113.8188 114.0813 114.2423 114.5119 114.6882 114.9028 115.0245 115.1961 115.4326 115.7272 115.7385 115.8322 116.3172 116.8225 116.9332 117.1634 117.7174 117.8801 118.1481 118.6546 118.8218 119.2066 119.2395 119.7133 119.7898 120.1411 120.3277 120.5874 121.1405 121.2456 121.3610 121.8767 122.2416 122.4821 122.6594 122.8000 123.8062 124.0272 124.2270 124.8790 125.3613 125.7534 126.1904 126.7625 127.0020 127.3947 127.7273 127.8914 128.1289 128.3641 128.6529 129.5962 129.6998 130.0212 130.1007 130.8519 130.9767 132.0485 132.2257 132.4222 132.7550 133.9977 134.0987 134.6629 134.8191 134.9391 135.2431 135.7799 136.0677 136.4605 136.8640 137.0342 137.3147 137.7546 137.9332 138.2084 138.3377 139.2256 139.4861 139.8802 140.2145 140.9356 143.2512 143.3787 144.0252 144.1893 144.5508 144.6593 144.9474 145.0555 145.5881 146.0560 146.3747 146.8940 147.1705 147.8197 148.1239 148.2227 148.5958 148.6939 148.8948 149.0006 149.0706 149.4408 150.0546 150.2528 150.4217 150.7227 150.8589 151.3591 151.8521 152.3460 152.4280 152.6392 152.8182 152.9809 153.1749 153.3204 153.5753 153.9239 154.5131 154.6990 155.0598 155.0902 155.7304 156.7134 157.0094 157.2726 157.3425 157.7379 157.9970 158.0686 158.4088 158.8746 159.0522 159.2173 159.7242 159.9599 160.8182 162.5787 164.5906 165.7155 168.8829 169.7648 177.1379 177.8589 180.5967 183.1644 187.9502 188.9949 189.5471 190.3218 192.7781 195.1043 197.8663 200.9921 247.1248 258.4381 263.0846 544.1909 633.4680 636.8669 640.0907 640.4002 642.0069 642.0993 646.1078 646.1411 647.1510 903.3479 1199.5656 -0.0000000 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 S O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.124783 -0.516821 -0.115241 -0.096443 -0.060191 -0.066027 -0.095304 0.292969 -0.274197 -0.271192 -0.068625 -0.261194 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3.8770 3.8542 3.8330 3.8720 4.2859 3.9437 3.9272 3.8898 3.9295 1.0140 0.9955 1.0237 1.0018 1.0305 1.0142 1.0096 1.0136 1.0034 1.0017 1.0009 1.0036 1.0057 1.0063 1.0310 1.0062 1.0127 1.0047 1.0074 2.3454 1.9828 3.1461 3.8770 3.8542 3.8330 3.8720 4.2859 3.9437 3.9272 3.8898 3.9295 1.0140 0.9955 1.0237 1.0018 1.0305 1.0142 1.0096 1.0136 1.0034 1.0017 1.0009 1.0036 1.0057 1.0063 1.0310 1.0062 1.0127 1.0047 1.0074 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1611 0.9857 1.7728 0.8934 0.8574 1.3145 0.9304 0.9846 0.9886 0.9467 0.9956 0.9916 0.9290 1.0038 1.0055 0.9339 1.0029 1.0039 0.9965 0.9947 0.9930 0.9868 0.9954 0.9949 0.9405 0.9897 0.9777 0.9900 0.9845 0.9906 0 7 0 10 1 7 2 3 2 4 2 7 3 5 3 12 3 13 4 6 4 14 4 15 5 8 5 16 5 17 6 9 6 18 6 19 8 20 8 21 8 22 9 23 9 24 9 25 10 11 10 26 10 27 11 28 11 29 11 30 -0.012526941 -882.689094974281 7.28986 -6.17070 1.11915 -2.56734 3.06972 0.50238 -4.45234 3.83896 -0.61338 1.37154 3.48618